Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_M06L_opt_tetrahydrofuran.com Output=Isavuconazole_GALJUC_2113413_M06L_opt_tetrahydrofuran.log Initial command: /opt/g16/l1.exe "/tmp/Gau-28391.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= 28393. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 11-Jan-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # m06l/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, solv ent=tetrahydrofuran) ---------------------------------------------------------------------- 1/7=1,18=20,19=15,26=6,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2101,71=1,72=20,74=-53,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=20/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2105,71=1,72=20,74=-53,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=20/2; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.954 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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 = 0.00906 SCF Done: E(RM06L) = -1795.28637045 A.U. after 15 cycles NFock= 15 Conv=0.47D-08 -V/T= 2.0065 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.59089 -24.54387 -24.53346 -18.99428 -14.28208 Alpha occ. eigenvalues -- -14.21693 -14.21223 -14.19656 -14.18633 -10.15874 Alpha occ. eigenvalues -- -10.15536 -10.15334 -10.14662 -10.12945 -10.12126 Alpha occ. eigenvalues -- -10.11802 -10.11484 -10.11238 -10.10874 -10.10829 Alpha occ. eigenvalues -- -10.10283 -10.09937 -10.09524 -10.09427 -10.09357 Alpha occ. eigenvalues -- -10.08793 -10.08714 -10.08464 -10.08446 -10.08054 Alpha occ. eigenvalues -- -10.06534 -7.94500 -5.85644 -5.85229 -5.84841 Alpha occ. eigenvalues -- -1.21379 -1.20850 -1.04590 -1.01697 -0.95059 Alpha occ. eigenvalues -- -0.87704 -0.87279 -0.84711 -0.84587 -0.81348 Alpha occ. eigenvalues -- -0.79591 -0.78321 -0.77064 -0.74757 -0.73631 Alpha occ. eigenvalues -- -0.72717 -0.70921 -0.70132 -0.64419 -0.63277 Alpha occ. eigenvalues -- -0.61474 -0.60056 -0.59663 -0.58894 -0.57438 Alpha occ. eigenvalues -- -0.56271 -0.55994 -0.53105 -0.52759 -0.51078 Alpha occ. eigenvalues -- -0.50522 -0.50281 -0.49089 -0.48049 -0.46881 Alpha occ. eigenvalues -- -0.45816 -0.44854 -0.44094 -0.43808 -0.43052 Alpha occ. eigenvalues -- -0.42814 -0.42269 -0.41745 -0.41216 -0.40749 Alpha occ. eigenvalues -- -0.40426 -0.40213 -0.39771 -0.39356 -0.39164 Alpha occ. eigenvalues -- -0.38182 -0.37942 -0.37593 -0.36919 -0.35519 Alpha occ. eigenvalues -- -0.35246 -0.34974 -0.34485 -0.33907 -0.33497 Alpha occ. eigenvalues -- -0.32973 -0.32860 -0.32660 -0.31542 -0.31267 Alpha occ. eigenvalues -- -0.30746 -0.30311 -0.28528 -0.27535 -0.26879 Alpha occ. eigenvalues -- -0.26551 -0.25785 -0.25438 -0.25127 -0.24732 Alpha occ. eigenvalues -- -0.23788 -0.22335 -0.21643 Alpha virt. eigenvalues -- -0.09118 -0.06277 -0.04912 -0.04414 -0.02935 Alpha virt. eigenvalues -- -0.02271 -0.01399 0.00094 0.00189 0.02115 Alpha virt. eigenvalues -- 0.05718 0.06615 0.07270 0.08229 0.08832 Alpha virt. eigenvalues -- 0.09839 0.10069 0.11275 0.11371 0.11621 Alpha virt. eigenvalues -- 0.12574 0.12697 0.13055 0.13894 0.14561 Alpha virt. eigenvalues -- 0.14677 0.14926 0.15356 0.15922 0.16170 Alpha virt. eigenvalues -- 0.16944 0.17100 0.17463 0.18461 0.19409 Alpha virt. eigenvalues -- 0.20209 0.20462 0.20821 0.21429 0.21809 Alpha virt. eigenvalues -- 0.22828 0.23700 0.24355 0.24675 0.25553 Alpha virt. eigenvalues -- 0.26691 0.28247 0.28565 0.28935 0.29913 Alpha virt. eigenvalues -- 0.31184 0.31375 0.32354 0.33307 0.34545 Alpha virt. eigenvalues -- 0.36056 0.36879 0.37898 0.38110 0.39013 Alpha virt. eigenvalues -- 0.40253 0.41757 0.43338 0.44911 0.46676 Alpha virt. eigenvalues -- 0.47221 0.48020 0.48979 0.49401 0.49995 Alpha virt. eigenvalues -- 0.50450 0.51435 0.51923 0.52033 0.52610 Alpha virt. eigenvalues -- 0.53475 0.53621 0.53827 0.54473 0.54873 Alpha virt. eigenvalues -- 0.55327 0.55781 0.56070 0.56665 0.56969 Alpha virt. eigenvalues -- 0.57021 0.57416 0.57705 0.58455 0.58503 Alpha virt. eigenvalues -- 0.58752 0.59357 0.59899 0.60291 0.60831 Alpha virt. eigenvalues -- 0.61843 0.62001 0.62880 0.63763 0.63939 Alpha virt. eigenvalues -- 0.64477 0.64679 0.64951 0.65407 0.67131 Alpha virt. eigenvalues -- 0.68590 0.68639 0.69530 0.70278 0.71343 Alpha virt. eigenvalues -- 0.71477 0.72001 0.72660 0.73621 0.74512 Alpha virt. eigenvalues -- 0.75208 0.75543 0.76063 0.76266 0.76919 Alpha virt. eigenvalues -- 0.77562 0.77814 0.78280 0.78686 0.79487 Alpha virt. eigenvalues -- 0.79806 0.80150 0.80199 0.81032 0.81610 Alpha virt. eigenvalues -- 0.81813 0.82791 0.83057 0.83858 0.84313 Alpha virt. eigenvalues -- 0.84620 0.85165 0.85812 0.86354 0.86595 Alpha virt. eigenvalues -- 0.86934 0.87295 0.88003 0.88237 0.89441 Alpha virt. eigenvalues -- 0.90384 0.91100 0.91890 0.92418 0.92805 Alpha virt. eigenvalues -- 0.94165 0.94363 0.95042 0.96837 0.96917 Alpha virt. eigenvalues -- 0.98611 0.98985 1.00490 1.00814 1.01250 Alpha virt. eigenvalues -- 1.03515 1.04011 1.05312 1.07212 1.08721 Alpha virt. eigenvalues -- 1.09039 1.10186 1.10450 1.10877 1.12704 Alpha virt. eigenvalues -- 1.13326 1.13871 1.15546 1.16158 1.16645 Alpha virt. eigenvalues -- 1.17456 1.18922 1.19333 1.20105 1.20249 Alpha virt. eigenvalues -- 1.20995 1.22506 1.23343 1.25628 1.25905 Alpha virt. eigenvalues -- 1.26820 1.27204 1.27835 1.28298 1.29368 Alpha virt. eigenvalues -- 1.30135 1.31489 1.32552 1.33039 1.33199 Alpha virt. eigenvalues -- 1.33540 1.33732 1.34241 1.34332 1.35305 Alpha virt. eigenvalues -- 1.36032 1.37089 1.38248 1.38877 1.39773 Alpha virt. eigenvalues -- 1.41035 1.42297 1.42987 1.44055 1.44848 Alpha virt. eigenvalues -- 1.46153 1.46335 1.47309 1.48385 1.48807 Alpha virt. eigenvalues -- 1.49929 1.51129 1.51892 1.53596 1.54033 Alpha virt. eigenvalues -- 1.54845 1.56170 1.58702 1.61033 1.61170 Alpha virt. eigenvalues -- 1.61706 1.64242 1.65639 1.67448 1.67634 Alpha virt. eigenvalues -- 1.68966 1.72548 1.72829 1.73501 1.73917 Alpha virt. eigenvalues -- 1.75311 1.75705 1.76604 1.77356 1.78245 Alpha virt. eigenvalues -- 1.78521 1.79229 1.80027 1.80802 1.81135 Alpha virt. eigenvalues -- 1.81936 1.82241 1.83076 1.84537 1.84965 Alpha virt. eigenvalues -- 1.85700 1.86293 1.86646 1.88162 1.88398 Alpha virt. eigenvalues -- 1.89233 1.90243 1.90967 1.91409 1.91807 Alpha virt. eigenvalues -- 1.92121 1.92183 1.92504 1.93055 1.93757 Alpha virt. eigenvalues -- 1.94513 1.96043 1.96319 1.96547 1.97503 Alpha virt. eigenvalues -- 1.98110 1.99605 2.01151 2.01182 2.02819 Alpha virt. eigenvalues -- 2.03595 2.04403 2.04973 2.06020 2.06524 Alpha virt. eigenvalues -- 2.07310 2.07860 2.08602 2.08974 2.10693 Alpha virt. eigenvalues -- 2.10826 2.11837 2.13063 2.14589 2.15100 Alpha virt. eigenvalues -- 2.15991 2.17331 2.20487 2.21549 2.22557 Alpha virt. eigenvalues -- 2.22995 2.24468 2.24687 2.26346 2.26695 Alpha virt. eigenvalues -- 2.27089 2.27726 2.28804 2.29874 2.30260 Alpha virt. eigenvalues -- 2.30725 2.32181 2.32976 2.33406 2.33984 Alpha virt. eigenvalues -- 2.35950 2.36084 2.36452 2.37039 2.37635 Alpha virt. eigenvalues -- 2.39608 2.40164 2.40927 2.41567 2.41703 Alpha virt. eigenvalues -- 2.42523 2.44230 2.44963 2.46474 2.47254 Alpha virt. eigenvalues -- 2.48081 2.49142 2.49857 2.50351 2.51084 Alpha virt. eigenvalues -- 2.52439 2.53377 2.53595 2.55318 2.56069 Alpha virt. eigenvalues -- 2.57588 2.58254 2.58755 2.59580 2.61058 Alpha virt. eigenvalues -- 2.61286 2.61925 2.63109 2.64011 2.64489 Alpha virt. eigenvalues -- 2.65352 2.66284 2.66885 2.67230 2.68082 Alpha virt. eigenvalues -- 2.69046 2.71062 2.71423 2.72766 2.73144 Alpha virt. eigenvalues -- 2.74816 2.76730 2.77908 2.78513 2.78841 Alpha virt. eigenvalues -- 2.80168 2.81711 2.82881 2.84667 2.85329 Alpha virt. eigenvalues -- 2.86046 2.86147 2.87623 2.89998 2.92012 Alpha virt. eigenvalues -- 2.93072 2.94427 2.96245 2.96797 2.98412 Alpha virt. eigenvalues -- 2.99989 3.01218 3.06320 3.08389 3.10239 Alpha virt. eigenvalues -- 3.10759 3.11325 3.12485 3.13337 3.17090 Alpha virt. eigenvalues -- 3.18173 3.22294 3.22501 3.24832 3.26678 Alpha virt. eigenvalues -- 3.30727 3.30965 3.31355 3.34411 3.38558 Alpha virt. eigenvalues -- 3.40859 3.42771 3.44049 3.46414 3.49573 Alpha virt. eigenvalues -- 3.49833 3.51250 3.51697 3.52285 3.54345 Alpha virt. eigenvalues -- 3.57306 3.58302 3.65884 3.81173 3.86235 Alpha virt. eigenvalues -- 3.86457 4.02414 4.12093 4.14099 4.14335 Alpha virt. eigenvalues -- 4.17427 4.18577 4.21286 4.22906 4.23124 Alpha virt. eigenvalues -- 4.26764 4.30457 4.33206 4.34944 4.39127 Alpha virt. eigenvalues -- 4.41098 4.46266 4.48524 4.51096 4.52233 Alpha virt. eigenvalues -- 4.53433 4.55658 4.61668 4.72568 4.73235 Alpha virt. eigenvalues -- 4.76782 4.84312 4.95124 5.00244 5.35350 Alpha virt. eigenvalues -- 5.78104 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.333047 -0.000066 0.000000 -0.000362 -0.000022 -0.000002 2 F -0.000066 9.155187 0.000000 0.000018 -0.000068 -0.000001 3 F 0.000000 0.000000 9.142282 0.000000 -0.000000 -0.000000 4 O -0.000362 0.000018 0.000000 8.276807 -0.002243 0.002596 5 N -0.000022 -0.000068 -0.000000 -0.002243 6.744191 0.274058 6 N -0.000002 -0.000001 -0.000000 0.002596 0.274058 6.828260 7 N -0.000000 -0.000000 0.000000 -0.000070 -0.082523 -0.068154 8 N -0.077950 -0.000000 0.000000 -0.011904 -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 0.000343 -0.120729 0.459322 11 C -0.000000 0.000020 -0.000001 0.000861 0.372073 -0.105456 12 C 0.000774 -0.005386 0.000000 -0.055971 0.235044 -0.050474 13 C 0.001830 0.001152 -0.000034 0.218305 -0.053256 -0.001821 14 C -0.060224 -0.006960 0.000000 -0.049637 0.003741 -0.000007 15 C 0.001066 -0.000074 -0.000000 -0.004926 -0.000089 0.000000 16 C 0.291232 0.000246 -0.000000 -0.007514 0.000010 -0.000038 17 C 0.306681 -0.000000 0.000000 -0.000033 0.000000 0.000001 18 C -0.086530 0.000000 -0.000000 0.000406 0.000001 -0.000003 19 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 20 C 0.002396 -0.000000 -0.000000 0.000068 0.000000 -0.000004 21 C 0.000249 -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 0.000048 -0.000000 -0.000000 -0.000081 -0.000000 0.000005 26 C -0.000234 -0.055525 0.003245 -0.050339 -0.003099 0.000030 27 C 0.000003 0.003006 -0.033361 -0.007650 0.000332 0.000044 28 C 0.000000 -0.000076 0.256948 0.000547 -0.000020 0.000001 29 C 0.000000 0.002990 -0.038951 -0.000006 0.000017 0.000000 30 C -0.000001 -0.040135 0.003178 -0.000069 0.000002 0.000000 31 C -0.000013 0.251591 0.000137 0.002238 -0.000775 -0.000012 32 H 0.000000 -0.000000 0.000000 0.000002 0.005038 -0.046800 33 H -0.000000 -0.000041 -0.000001 0.000027 -0.043886 0.002945 34 H 0.000741 0.000002 0.000000 0.281884 -0.000785 0.002696 35 H -0.004940 0.014159 -0.000000 0.003394 -0.000034 -0.000002 36 H -0.029210 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 0.000129 0.000000 -0.000006 41 H 0.000001 -0.000016 -0.000765 0.012020 -0.000059 0.000019 42 H -0.000000 -0.000020 -0.000900 0.000000 0.000000 0.000000 43 H 0.000000 -0.000162 -0.000019 0.000000 0.000000 0.000000 44 H 0.000136 0.012181 -0.000000 0.003219 -0.032884 0.002771 45 H -0.001802 0.000135 -0.000000 -0.002397 -0.033935 0.003920 46 H 0.000109 -0.000006 0.000000 0.011197 -0.000002 -0.000000 47 H 0.001251 -0.000002 0.000000 0.000176 0.000001 -0.000000 48 H -0.000221 0.000075 -0.000000 0.000065 -0.000000 -0.000000 7 8 9 10 11 12 1 S -0.000000 -0.077950 -0.000000 -0.000000 -0.000000 0.000774 2 F -0.000000 -0.000000 0.000000 0.000000 0.000020 -0.005386 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000001 0.000000 4 O -0.000070 -0.011904 0.000000 0.000343 0.000861 -0.055971 5 N -0.082523 -0.000014 -0.000000 -0.120729 0.372073 0.235044 6 N -0.068154 -0.000029 -0.000000 0.459322 -0.105456 -0.050474 7 N 6.782800 0.000000 0.000000 0.447692 0.503768 0.005960 8 N 0.000000 6.999543 -0.000000 0.000000 -0.000003 -0.005057 9 N 0.000000 -0.000000 6.735676 -0.000000 -0.000000 0.000000 10 C 0.447692 0.000000 -0.000000 4.735540 -0.130048 0.008889 11 C 0.503768 -0.000003 -0.000000 -0.130048 4.731436 -0.035258 12 C 0.005960 -0.005057 0.000000 0.008889 -0.035258 5.067079 13 C 0.000040 -0.001667 -0.000000 0.000238 -0.004354 0.331129 14 C -0.000000 -0.061164 0.000000 0.000006 0.000118 -0.071388 15 C 0.000000 -0.003496 -0.000000 -0.000000 -0.000001 0.004879 16 C -0.000000 0.399982 0.000000 0.000001 -0.000010 -0.006629 17 C 0.000000 -0.110482 -0.000000 0.000000 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-0.000043 -0.000021 35 H 0.000003 0.000065 0.000303 0.004832 -0.003298 -0.003794 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 -0.004087 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.496540 0.000003 -0.000000 0.000000 0.000000 -0.000001 44 H 0.000003 0.531316 -0.021901 -0.000014 -0.000001 -0.000003 45 H -0.000000 -0.021901 0.534171 -0.000003 -0.000003 -0.000003 46 H 0.000000 -0.000014 -0.000003 0.549559 -0.027110 -0.026945 47 H 0.000000 -0.000001 -0.000003 -0.027110 0.551350 -0.026295 48 H -0.000001 -0.000003 -0.000003 -0.026945 -0.026295 0.556955 Mulliken charges: 1 1 S 0.322004 2 F -0.332222 3 F -0.331759 4 O -0.621100 5 N -0.260085 6 N -0.303860 7 N -0.521260 8 N -0.540150 9 N -0.524678 10 C 0.188225 11 C 0.263105 12 C -0.112686 13 C 0.312298 14 C -0.141187 15 C -0.372337 16 C 0.071321 17 C -0.414338 18 C 0.306133 19 C 0.272037 20 C 0.072173 21 C -0.162798 22 C -0.137235 23 C 0.059439 24 C -0.133219 25 C -0.148411 26 C -0.049566 27 C -0.214698 28 C 0.421788 29 C -0.215368 30 C -0.205370 31 C 0.366922 32 H 0.167774 33 H 0.181236 34 H 0.360643 35 H 0.149640 36 H 0.209689 37 H 0.156394 38 H 0.183492 39 H 0.183324 40 H 0.164688 41 H 0.188483 42 H 0.183208 43 H 0.186237 44 H 0.172742 45 H 0.166399 46 H 0.147060 47 H 0.145354 48 H 0.140518 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.322004 2 F -0.332222 3 F -0.331759 4 O -0.260457 5 N -0.260085 6 N -0.303860 7 N -0.521260 8 N -0.540150 9 N -0.524678 10 C 0.355998 11 C 0.444341 12 C 0.226455 13 C 0.312298 14 C 0.008453 15 C 0.060595 16 C 0.071321 17 C -0.204649 18 C 0.306133 19 C 0.272037 20 C 0.072173 21 C -0.006404 22 C 0.046257 23 C 0.059439 24 C 0.050105 25 C 0.016277 26 C -0.049566 27 C -0.026215 28 C 0.421788 29 C -0.032160 30 C -0.019133 31 C 0.366922 Electronic spatial extent (au): = 99961.2507 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.4138 Y= 1.1022 Z= -3.2587 Tot= 10.9673 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.1927 YY= -185.0477 ZZ= -235.3741 XY= -83.9303 XZ= -80.5718 YZ= -5.2774 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.0121 YY= 21.1571 ZZ= -29.1693 XY= -83.9303 XZ= -80.5718 YZ= -5.2774 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -280.6850 YYY= -4907.6011 ZZZ= -3946.3368 XYY= -873.2526 XXY= -1653.7406 XXZ= -1193.1306 XZZ= -925.0414 YZZ= -1567.4743 YYZ= -1147.2809 XYZ= -488.0575 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4027.7403 YYYY= -90345.9617 ZZZZ= -59676.3793 XXXY= -2081.3507 XXXZ= -2661.0535 YYYX= -10317.2314 YYYZ= -26077.7506 ZZZX= -11789.0723 ZZZY= -24161.9012 XXYY= -15869.2858 XXZZ= -10720.8324 YYZZ= -21465.7184 XXYZ= -8299.8727 YYXZ= -4291.3631 ZZXY= -4887.3318 N-N= 3.125193200368D+03 E-N=-1.045265945175D+04 KE= 1.783702083247D+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 0.000874587 -0.000526935 0.000593390 2 9 0.001181638 -0.000381024 -0.000566573 3 9 0.002668162 -0.000714482 -0.001488021 4 8 0.002768082 0.000032629 0.000618617 5 7 0.000813005 0.001492679 -0.001752803 6 7 0.000656890 0.001422718 -0.001209452 7 7 0.002266629 0.000081240 0.000843928 8 7 0.001696738 -0.000023175 -0.000706722 9 7 0.000911810 -0.000484918 0.000792329 10 6 0.002547511 -0.000061656 0.001602215 11 6 -0.004659179 -0.002149144 -0.000118518 12 6 -0.002456754 -0.000667390 -0.000026969 13 6 -0.001873259 0.000504312 -0.000805196 14 6 -0.000085088 0.000438510 0.000078248 15 6 0.000091509 0.000172281 -0.000160423 16 6 -0.001425470 0.000380911 0.000405340 17 6 -0.000241117 0.000026633 -0.000026181 18 6 -0.000432784 0.000268297 -0.000054665 19 6 -0.001602437 0.000923884 -0.001535623 20 6 -0.000356804 0.000083543 -0.000268358 21 6 -0.000884100 0.000301077 0.000837418 22 6 -0.000341465 -0.000118007 0.001300238 23 6 -0.000058884 0.000008132 0.000032979 24 6 0.001472447 -0.000374843 -0.000747090 25 6 0.000495811 -0.000084749 -0.000222426 26 6 -0.000205710 0.000195064 0.000466921 27 6 0.000514199 0.000216652 -0.000361641 28 6 -0.003264422 0.000814222 0.001902074 29 6 0.000432768 -0.000083344 -0.000319131 30 6 -0.000204638 0.000050606 0.000010189 31 6 -0.000838910 0.000301860 0.000287595 32 1 0.000276769 0.000017233 0.000163955 33 1 -0.000094092 -0.000051782 0.000456054 34 1 -0.001192496 -0.001230422 0.000574455 35 1 0.000400311 -0.000370887 0.000112203 36 1 -0.000257464 0.000185910 -0.000030582 37 1 0.000384950 -0.000351873 0.000076188 38 1 -0.000415587 0.000191390 -0.000207997 39 1 -0.000144856 0.000075099 -0.000368573 40 1 0.000359476 -0.000193996 0.000109083 41 1 -0.000005764 -0.000186766 -0.000374485 42 1 -0.000304057 0.000097639 0.000020572 43 1 0.000262023 -0.000049201 -0.000146279 44 1 0.000585750 -0.000304187 0.000480655 45 1 -0.000335090 0.000185136 -0.000318996 46 1 -0.000008592 -0.000349810 0.000066737 47 1 0.000205213 0.000322404 0.000029511 48 1 -0.000177262 -0.000031468 -0.000044188 ------------------------------------------------------------------- Cartesian Forces: Max 0.004659179 RMS 0.000939491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003901182 RMS 0.000589039 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=-5.41330303D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05476752 RMS(Int)= 0.00061072 Iteration 2 RMS(Cart)= 0.00103563 RMS(Int)= 0.00000420 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000420 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30093 -0.00039 0.00000 -0.00129 -0.00129 3.29964 R2 3.23871 -0.00083 0.00000 -0.00254 -0.00254 3.23618 R3 2.57217 -0.00135 0.00000 -0.00256 -0.00256 2.56961 R4 2.53766 0.00313 0.00000 0.00552 0.00552 2.54319 R5 2.65595 0.00214 0.00000 0.00478 0.00478 2.66073 R6 1.83638 0.00108 0.00000 0.00203 0.00203 1.83841 R7 2.56755 0.00149 0.00000 0.00251 0.00251 2.57006 R8 2.55514 -0.00237 0.00000 -0.00452 -0.00452 2.55062 R9 2.72712 0.00194 0.00000 0.00496 0.00496 2.73208 R10 2.50522 0.00015 0.00000 0.00029 0.00029 2.50551 R11 2.56785 0.00026 0.00000 0.00078 0.00078 2.56863 R12 2.49393 0.00390 0.00000 0.00642 0.00641 2.50034 R13 2.46688 0.00052 0.00000 0.00084 0.00084 2.46772 R14 2.60490 0.00045 0.00000 0.00099 0.00099 2.60589 R15 2.20826 0.00130 0.00000 0.00106 0.00106 2.20932 R16 2.04298 0.00032 0.00000 0.00090 0.00090 2.04388 R17 2.04577 -0.00029 0.00000 -0.00081 -0.00081 2.04496 R18 2.92980 0.00003 0.00000 0.00010 0.00010 2.92990 R19 2.06591 -0.00074 0.00000 -0.00214 -0.00214 2.06377 R20 2.06507 -0.00033 0.00000 -0.00095 -0.00095 2.06412 R21 2.95450 -0.00063 0.00000 -0.00238 -0.00238 2.95212 R22 2.87276 0.00064 0.00000 0.00209 0.00209 2.87485 R23 2.88876 -0.00003 0.00000 -0.00010 -0.00010 2.88866 R24 2.83457 -0.00009 0.00000 -0.00028 -0.00028 2.83429 R25 2.06894 -0.00055 0.00000 -0.00161 -0.00161 2.06734 R26 2.06403 0.00019 0.00000 0.00056 0.00056 2.06458 R27 2.06492 -0.00034 0.00000 -0.00099 -0.00099 2.06393 R28 2.06582 0.00003 0.00000 0.00009 0.00009 2.06591 R29 2.59845 0.00013 0.00000 0.00026 0.00026 2.59871 R30 2.04178 0.00008 0.00000 0.00021 0.00021 2.04199 R31 2.76611 -0.00024 0.00000 -0.00066 -0.00066 2.76546 R32 2.69325 -0.00110 0.00000 -0.00264 -0.00264 2.69061 R33 2.65173 0.00089 0.00000 0.00197 0.00197 2.65370 R34 2.65036 0.00108 0.00000 0.00238 0.00237 2.65274 R35 2.61437 -0.00029 0.00000 -0.00059 -0.00059 2.61378 R36 2.05268 -0.00042 0.00000 -0.00118 -0.00118 2.05150 R37 2.65268 0.00089 0.00000 0.00198 0.00198 2.65466 R38 2.05037 -0.00013 0.00000 -0.00037 -0.00037 2.05000 R39 2.65009 0.00075 0.00000 0.00167 0.00167 2.65176 R40 2.61732 -0.00038 0.00000 -0.00079 -0.00079 2.61653 R41 2.05041 -0.00003 0.00000 -0.00008 -0.00008 2.05033 R42 2.04970 -0.00005 0.00000 -0.00014 -0.00014 2.04956 R43 2.63728 0.00055 0.00000 0.00120 0.00120 2.63849 R44 2.63825 0.00008 0.00000 0.00020 0.00020 2.63845 R45 2.62122 -0.00015 0.00000 -0.00032 -0.00032 2.62090 R46 2.04584 -0.00004 0.00000 -0.00011 -0.00011 2.04572 R47 2.62163 -0.00020 0.00000 -0.00046 -0.00046 2.62117 R48 2.62815 -0.00019 0.00000 -0.00043 -0.00043 2.62772 R49 2.04820 -0.00002 0.00000 -0.00004 -0.00004 2.04816 R50 2.61789 0.00018 0.00000 0.00039 0.00039 2.61828 R51 2.04891 -0.00017 0.00000 -0.00048 -0.00048 2.04842 A1 1.55816 0.00029 0.00000 0.00079 0.00079 1.55894 A2 1.86458 -0.00101 0.00000 -0.00630 -0.00630 1.85828 A3 1.91419 -0.00052 0.00000 -0.00269 -0.00270 1.91150 A4 2.09560 0.00157 0.00000 0.00672 0.00672 2.10232 A5 2.26876 -0.00105 0.00000 -0.00375 -0.00375 2.26501 A6 1.77307 0.00207 0.00000 0.00771 0.00772 1.78078 A7 1.77867 0.00085 0.00000 0.00496 0.00495 1.78362 A8 1.95703 -0.00089 0.00000 -0.00316 -0.00316 1.95387 A9 2.02585 -0.00210 0.00000 -0.00873 -0.00873 2.01712 A10 2.11298 0.00104 0.00000 0.00431 0.00431 2.11729 A11 2.14433 0.00106 0.00000 0.00442 0.00442 2.14875 A12 1.93289 -0.00030 0.00000 -0.00120 -0.00120 1.93169 A13 2.14041 -0.00009 0.00000 -0.00092 -0.00092 2.13949 A14 2.20986 0.00039 0.00000 0.00209 0.00209 2.21195 A15 1.95561 -0.00059 0.00000 -0.00233 -0.00233 1.95328 A16 1.90850 -0.00022 0.00000 -0.00399 -0.00399 1.90452 A17 1.85688 0.00058 0.00000 0.00585 0.00585 1.86273 A18 1.92833 0.00050 0.00000 0.00199 0.00198 1.93031 A19 1.91797 0.00000 0.00000 0.00110 0.00110 1.91907 A20 1.89435 -0.00028 0.00000 -0.00257 -0.00256 1.89179 A21 1.91935 -0.00002 0.00000 -0.00255 -0.00257 1.91678 A22 1.92651 -0.00039 0.00000 -0.00455 -0.00457 1.92194 A23 1.86132 0.00040 0.00000 0.00623 0.00624 1.86756 A24 1.91467 -0.00022 0.00000 -0.00390 -0.00392 1.91075 A25 1.90861 -0.00011 0.00000 0.00094 0.00095 1.90956 A26 1.93274 0.00037 0.00000 0.00410 0.00410 1.93684 A27 1.93456 0.00041 0.00000 0.00125 0.00124 1.93580 A28 1.93186 -0.00091 0.00000 -0.00676 -0.00676 1.92509 A29 1.88346 0.00023 0.00000 0.00273 0.00273 1.88619 A30 1.92304 0.00034 0.00000 0.00084 0.00083 1.92387 A31 1.90527 -0.00032 0.00000 -0.00033 -0.00034 1.90493 A32 1.88435 0.00024 0.00000 0.00243 0.00243 1.88678 A33 1.92032 0.00034 0.00000 0.00275 0.00275 1.92306 A34 1.93721 -0.00037 0.00000 -0.00324 -0.00324 1.93397 A35 1.93096 0.00009 0.00000 0.00086 0.00086 1.93181 A36 1.89614 -0.00006 0.00000 -0.00103 -0.00103 1.89511 A37 1.88885 -0.00001 0.00000 0.00183 0.00182 1.89067 A38 1.88918 0.00001 0.00000 -0.00114 -0.00114 1.88804 A39 1.98562 0.00031 0.00000 0.00133 0.00133 1.98695 A40 2.12811 0.00081 0.00000 0.00321 0.00320 2.13131 A41 2.16943 -0.00112 0.00000 -0.00450 -0.00451 2.16493 A42 1.93292 -0.00021 0.00000 -0.00109 -0.00110 1.93182 A43 2.10565 -0.00020 0.00000 -0.00131 -0.00131 2.10433 A44 2.24442 0.00041 0.00000 0.00245 0.00245 2.24688 A45 1.99102 0.00050 0.00000 0.00214 0.00214 1.99316 A46 2.08855 -0.00016 0.00000 -0.00071 -0.00071 2.08783 A47 2.20357 -0.00034 0.00000 -0.00143 -0.00143 2.20214 A48 2.11664 -0.00034 0.00000 -0.00141 -0.00141 2.11523 A49 2.09737 -0.00012 0.00000 -0.00053 -0.00053 2.09685 A50 2.06917 0.00046 0.00000 0.00194 0.00194 2.07111 A51 2.11220 -0.00028 0.00000 -0.00111 -0.00111 2.11109 A52 2.09378 0.00043 0.00000 0.00236 0.00236 2.09614 A53 2.07712 -0.00015 0.00000 -0.00122 -0.00122 2.07590 A54 2.09435 -0.00050 0.00000 -0.00209 -0.00209 2.09226 A55 2.10291 -0.00025 0.00000 -0.00205 -0.00205 2.10086 A56 2.08591 0.00075 0.00000 0.00415 0.00415 2.09006 A57 2.09742 -0.00039 0.00000 -0.00165 -0.00165 2.09577 A58 2.10126 -0.00067 0.00000 -0.00275 -0.00275 2.09851 A59 2.08450 0.00106 0.00000 0.00440 0.00440 2.08890 A60 2.09621 -0.00076 0.00000 -0.00332 -0.00332 2.09289 A61 2.08583 0.00079 0.00000 0.00420 0.00420 2.09003 A62 2.10114 -0.00003 0.00000 -0.00088 -0.00088 2.10026 A63 2.10991 0.00002 0.00000 0.00019 0.00019 2.11011 A64 2.07752 0.00042 0.00000 0.00257 0.00257 2.08010 A65 2.09573 -0.00044 0.00000 -0.00277 -0.00277 2.09296 A66 2.10249 0.00066 0.00000 0.00262 0.00262 2.10511 A67 2.13634 -0.00010 0.00000 -0.00041 -0.00041 2.13593 A68 2.04355 -0.00056 0.00000 -0.00207 -0.00207 2.04148 A69 2.09396 0.00002 0.00000 0.00017 0.00017 2.09413 A70 2.08620 0.00030 0.00000 0.00188 0.00188 2.08807 A71 2.10293 -0.00032 0.00000 -0.00197 -0.00198 2.10095 A72 2.07306 -0.00052 0.00000 -0.00202 -0.00202 2.07104 A73 2.07489 0.00009 0.00000 0.00040 0.00040 2.07529 A74 2.13524 0.00042 0.00000 0.00162 0.00162 2.13686 A75 2.06458 -0.00029 0.00000 -0.00142 -0.00142 2.06317 A76 2.09634 0.00046 0.00000 0.00271 0.00271 2.09905 A77 2.12226 -0.00018 0.00000 -0.00129 -0.00129 2.12096 A78 2.08080 0.00005 0.00000 0.00020 0.00019 2.08100 A79 2.12232 -0.00028 0.00000 -0.00170 -0.00169 2.12063 A80 2.08005 0.00023 0.00000 0.00150 0.00150 2.08155 A81 2.08290 -0.00041 0.00000 -0.00170 -0.00170 2.08120 A82 2.05196 0.00006 0.00000 0.00020 0.00020 2.05216 A83 2.14824 0.00035 0.00000 0.00150 0.00150 2.14974 A84 3.13954 0.00009 0.00000 0.00516 0.00516 3.14470 A85 3.14417 -0.00010 0.00000 -0.00571 -0.00571 3.13846 D1 -0.00096 -0.00001 0.00000 -0.00142 -0.00142 -0.00238 D2 3.13321 0.00006 0.00000 0.00457 0.00458 3.13779 D3 0.00506 0.00000 0.00000 0.00047 0.00048 0.00554 D4 -3.11719 -0.00005 0.00000 -0.00180 -0.00180 -3.11899 D5 1.12709 0.00058 0.00000 0.04272 0.04272 1.16981 D6 -0.98783 0.00112 0.00000 0.05221 0.05220 -0.93564 D7 -3.08841 0.00066 0.00000 0.04605 0.04606 -3.04235 D8 0.01234 -0.00002 0.00000 -0.00175 -0.00175 0.01059 D9 3.06072 -0.00006 0.00000 0.00070 0.00071 3.06143 D10 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-0.00158 -0.00158 0.00597 D29 3.13945 -0.00002 0.00000 -0.00126 -0.00125 3.13820 D30 0.90846 0.00076 0.00000 0.07163 0.07162 0.98009 D31 3.03046 0.00011 0.00000 0.06181 0.06181 3.09228 D32 -1.12987 0.00036 0.00000 0.06500 0.06500 -1.06487 D33 3.04129 0.00042 0.00000 0.06630 0.06630 3.10759 D34 -1.11990 -0.00022 0.00000 0.05649 0.05649 -1.06341 D35 1.00296 0.00002 0.00000 0.05968 0.05968 1.06264 D36 -1.15199 0.00040 0.00000 0.06507 0.06507 -1.08692 D37 0.97001 -0.00025 0.00000 0.05526 0.05526 1.02527 D38 3.09286 -0.00000 0.00000 0.05845 0.05845 -3.13187 D39 -1.00583 -0.00039 0.00000 -0.02464 -0.02463 -1.03046 D40 1.13346 -0.00030 0.00000 -0.02740 -0.02738 1.10607 D41 -3.09126 -0.00038 0.00000 -0.02666 -0.02665 -3.11791 D42 -3.12353 0.00003 0.00000 -0.01598 -0.01599 -3.13952 D43 -0.98424 0.00012 0.00000 -0.01874 -0.01874 -1.00298 D44 1.07422 0.00004 0.00000 -0.01800 -0.01801 1.05621 D45 1.05134 0.00008 0.00000 -0.01723 -0.01723 1.03410 D46 -3.09256 0.00017 0.00000 -0.01999 -0.01999 -3.11255 D47 -1.03410 0.00009 0.00000 -0.01925 -0.01925 -1.05335 D48 -0.04534 0.00005 0.00000 0.01680 0.01680 -0.02854 D49 3.14061 0.00000 0.00000 0.01280 0.01281 -3.12977 D50 2.02936 0.00019 0.00000 0.01780 0.01781 2.04717 D51 -1.06787 0.00014 0.00000 0.01381 0.01381 -1.05406 D52 -2.14191 0.00008 0.00000 0.01617 0.01616 -2.12574 D53 1.04405 0.00003 0.00000 0.01218 0.01217 1.05621 D54 1.00940 -0.00019 0.00000 0.00334 0.00334 1.01274 D55 3.10872 -0.00028 0.00000 0.00176 0.00176 3.11048 D56 -1.07684 -0.00045 0.00000 -0.00123 -0.00124 -1.07808 D57 -1.13500 0.00046 0.00000 0.01050 0.01050 -1.12451 D58 0.96432 0.00037 0.00000 0.00892 0.00892 0.97324 D59 3.06194 0.00020 0.00000 0.00592 0.00592 3.06786 D60 3.08170 0.00015 0.00000 0.00724 0.00724 3.08894 D61 -1.10216 0.00006 0.00000 0.00566 0.00566 -1.09650 D62 0.99546 -0.00011 0.00000 0.00267 0.00267 0.99812 D63 2.32850 -0.00001 0.00000 0.01094 0.01094 2.33944 D64 -0.82132 0.00008 0.00000 0.01761 0.01760 -0.80372 D65 -1.80870 0.00012 0.00000 0.00848 0.00849 -1.80022 D66 1.32466 0.00021 0.00000 0.01514 0.01514 1.33981 D67 0.27058 0.00008 0.00000 0.01002 0.01003 0.28060 D68 -2.87924 0.00017 0.00000 0.01668 0.01668 -2.86256 D69 -0.00817 0.00001 0.00000 0.00048 0.00048 -0.00768 D70 -3.13931 0.00001 0.00000 0.00013 0.00012 -3.13919 D71 3.11213 0.00006 0.00000 0.00293 0.00294 3.11507 D72 -0.01901 0.00006 0.00000 0.00258 0.00258 -0.01643 D73 2.98821 0.00008 0.00000 0.00633 0.00633 2.99454 D74 -0.15642 0.00009 0.00000 0.00670 0.00670 -0.14972 D75 -0.16436 0.00008 0.00000 0.00672 0.00672 -0.15764 D76 2.97419 0.00009 0.00000 0.00709 0.00709 2.98128 D77 3.13187 0.00003 0.00000 0.00128 0.00128 3.13316 D78 -0.02384 0.00008 0.00000 0.00386 0.00387 -0.01997 D79 -0.00673 0.00002 0.00000 0.00093 0.00093 -0.00581 D80 3.12074 0.00008 0.00000 0.00351 0.00351 3.12425 D81 -3.13348 -0.00002 0.00000 -0.00119 -0.00119 -3.13466 D82 0.00167 -0.00003 0.00000 -0.00140 -0.00140 0.00027 D83 0.00516 -0.00002 0.00000 -0.00084 -0.00083 0.00433 D84 3.14031 -0.00002 0.00000 -0.00105 -0.00105 3.13926 D85 0.00322 -0.00000 0.00000 -0.00017 -0.00017 0.00305 D86 3.13861 0.00001 0.00000 0.00060 0.00060 3.13922 D87 -3.12439 -0.00006 0.00000 -0.00275 -0.00275 -3.12714 D88 0.01101 -0.00005 0.00000 -0.00198 -0.00198 0.00903 D89 -3.14107 -0.00002 0.00000 -0.00078 -0.00078 3.14134 D90 0.00195 -0.00001 0.00000 -0.00069 -0.00069 0.00126 D91 0.00666 -0.00003 0.00000 -0.00152 -0.00152 0.00515 D92 -3.13351 -0.00003 0.00000 -0.00144 -0.00144 -3.13494 D93 3.13953 0.00002 0.00000 0.00086 0.00086 3.14039 D94 -0.00078 0.00004 0.00000 0.00171 0.00171 0.00093 D95 -0.00349 0.00002 0.00000 0.00078 0.00078 -0.00271 D96 3.13939 0.00003 0.00000 0.00162 0.00162 3.14101 D97 -0.00011 -0.00000 0.00000 -0.00001 -0.00001 -0.00013 D98 -3.13520 0.00000 0.00000 0.00019 0.00019 -3.13501 D99 3.14018 -0.00002 0.00000 -0.00086 -0.00086 3.13932 D100 0.00510 -0.00002 0.00000 -0.00066 -0.00066 0.00444 D101 -3.09966 -0.00007 0.00000 -0.00378 -0.00378 -3.10344 D102 0.02650 0.00008 0.00000 0.00259 0.00259 0.02909 D103 -0.00013 -0.00001 0.00000 0.00004 0.00004 -0.00009 D104 3.12603 0.00013 0.00000 0.00641 0.00641 3.13244 D105 -0.02954 0.00009 0.00000 0.00433 0.00433 -0.02522 D106 3.09761 0.00008 0.00000 0.00361 0.00361 3.10122 D107 -3.12819 0.00001 0.00000 0.00035 0.00036 -3.12783 D108 -0.00103 0.00000 0.00000 -0.00036 -0.00036 -0.00139 D109 3.14122 -0.00002 0.00000 -0.00094 -0.00094 3.14028 D110 0.00148 0.00001 0.00000 0.00026 0.00026 0.00174 D111 0.01521 -0.00017 0.00000 -0.00740 -0.00739 0.00782 D112 -3.12453 -0.00014 0.00000 -0.00620 -0.00620 -3.13073 D113 -3.14138 0.00003 0.00000 0.00096 0.00097 -3.14041 D114 -0.00175 0.00004 0.00000 0.00176 0.00176 0.00001 D115 -0.00164 -0.00000 0.00000 -0.00024 -0.00024 -0.00187 D116 3.13799 0.00001 0.00000 0.00056 0.00056 3.13855 D117 0.00047 -0.00000 0.00000 -0.00008 -0.00008 0.00039 D118 3.14050 -0.00001 0.00000 -0.00037 -0.00037 3.14013 D119 -3.13913 -0.00002 0.00000 -0.00089 -0.00089 -3.14002 D120 0.00091 -0.00003 0.00000 -0.00118 -0.00118 -0.00027 D121 3.12827 -0.00001 0.00000 -0.00033 -0.00034 3.12793 D122 0.00087 0.00001 0.00000 0.00039 0.00038 0.00126 D123 -0.01181 -0.00000 0.00000 -0.00005 -0.00005 -0.01186 D124 -3.13921 0.00001 0.00000 0.00067 0.00067 -3.13853 Item Value Threshold Converged? Maximum Force 0.003901 0.000002 NO RMS Force 0.000589 0.000001 NO Maximum Displacement 0.268502 0.000006 NO RMS Displacement 0.054926 0.000004 NO Predicted change in Energy=-2.843667D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962834 7.982748 6.696742 2 9 0 -2.001285 10.832691 2.883181 3 9 0 2.365540 9.495252 -0.050511 4 8 0 1.084493 8.369736 4.434053 5 7 0 1.124922 11.160296 5.048702 6 7 0 2.187716 10.892453 5.853920 7 7 0 2.705473 12.525398 4.361696 8 7 0 -0.481941 7.348993 6.493963 9 7 0 3.725823 4.230123 12.043714 10 6 0 3.099505 11.741017 5.399519 11 6 0 1.459355 12.125644 4.166645 12 6 0 -0.082531 10.370653 5.142079 13 6 0 -0.055438 9.155864 4.179060 14 6 0 -1.350395 8.304878 4.377446 15 6 0 -1.356213 7.094443 3.443919 16 6 0 -1.466749 7.859493 5.804896 17 6 0 -2.183058 7.299112 8.059565 18 6 0 -0.864584 7.026978 7.779059 19 6 0 2.940874 4.706910 11.320266 20 6 0 0.110153 6.437638 8.697840 21 6 0 -0.188469 6.258602 10.058270 22 6 0 0.732862 5.691954 10.920342 23 6 0 1.989107 5.290403 10.436579 24 6 0 2.300928 5.468935 9.080112 25 6 0 1.369823 6.035758 8.226362 26 6 0 0.056847 9.650208 2.744701 27 6 0 1.170097 9.327175 1.966387 28 6 0 1.280607 9.822237 0.675553 29 6 0 0.317001 10.643236 0.108653 30 6 0 -0.797345 10.973096 0.872195 31 6 0 -0.905953 10.475725 2.160811 32 1 0 4.084848 11.797410 5.841924 33 1 0 0.767758 12.501531 3.424057 34 1 0 0.961145 7.983699 5.318469 35 1 0 -2.211722 8.939108 4.147931 36 1 0 -2.730296 7.121756 8.974288 37 1 0 -1.149515 6.575853 10.451057 38 1 0 0.492976 5.560126 11.970056 39 1 0 3.271081 5.159669 8.705463 40 1 0 1.608482 6.168162 7.176686 41 1 0 1.947315 8.696843 2.379336 42 1 0 0.440455 11.012692 -0.902765 43 1 0 -1.581920 11.611716 0.482814 44 1 0 -0.944029 11.008197 4.932207 45 1 0 -0.153114 10.025272 6.175918 46 1 0 -0.473140 6.476445 3.622483 47 1 0 -2.247021 6.483681 3.606085 48 1 0 -1.346994 7.413202 2.398231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.856953 0.000000 3 F 8.729527 5.428116 0.000000 4 O 4.652996 4.241860 4.797831 0.000000 5 N 5.433469 3.817064 5.505768 2.857735 0.000000 6 N 5.975357 5.135814 6.070098 3.097938 1.360017 7 N 7.630059 5.215826 5.363293 4.461203 2.198550 8 N 2.568578 5.242357 7.452833 2.781881 4.381418 9 N 9.349355 12.661320 13.260551 9.056487 10.184408 10 C 7.249780 5.759780 5.940117 4.044494 2.087890 11 C 6.566637 3.910887 5.052181 3.784028 1.349728 12 C 4.051568 2.999620 5.807097 2.422171 1.445752 13 C 4.020929 2.877042 4.885241 1.407999 2.483400 14 C 2.843037 3.007711 5.901861 2.436410 3.838124 15 C 3.735127 3.834716 5.641486 2.926394 5.026184 16 C 1.746096 4.202625 7.186649 2.940815 4.264257 17 C 1.712512 6.270102 9.554376 4.996745 5.909041 18 C 2.547069 6.304377 8.822032 4.097678 5.338286 19 C 8.183022 11.538393 12.351266 8.017628 9.180216 20 C 3.979323 7.588473 9.537789 4.781445 6.053880 21 C 4.687180 8.700029 10.917248 6.140776 7.130734 22 C 6.061741 9.924651 11.725627 7.026101 8.033220 23 C 6.764379 10.183025 11.304933 6.806683 8.014467 24 C 6.301341 9.256396 9.979161 5.610724 7.072966 25 C 4.990233 7.932498 9.025861 4.462115 6.034765 26 C 5.245714 2.377678 3.628675 2.355753 2.954585 27 C 6.423773 3.628327 2.350576 2.648282 3.586509 28 C 7.592445 4.082334 1.345796 4.034172 4.575924 29 C 7.825498 3.620545 2.353659 4.946406 5.032313 30 C 6.896149 2.348031 3.610990 4.796419 4.601453 31 C 5.569592 1.359777 4.068653 3.683028 3.596249 32 H 8.059291 6.835631 6.555665 4.767932 3.129900 33 H 6.711719 3.277983 4.864488 4.265225 2.136808 34 H 4.158996 4.777382 5.751788 0.972847 3.192235 35 H 2.824045 2.286817 6.235986 3.357243 4.108315 36 H 2.445935 7.169664 10.632404 6.060016 6.825154 37 H 4.400269 8.724617 11.452573 6.664319 7.441480 38 H 6.754226 10.797805 12.786154 8.064437 8.925603 39 H 7.132070 9.689169 9.812460 5.773269 7.347477 40 H 4.941659 7.295371 7.992186 3.555774 5.448261 41 H 6.577194 4.517427 2.591626 2.252404 3.724305 42 H 8.860893 4.508644 2.595172 5.990128 5.992515 43 H 7.327294 2.558224 4.510687 5.764763 5.327111 44 H 4.042585 2.312380 6.170067 3.365194 2.077803 45 H 3.512505 3.861319 6.737429 2.703065 2.047503 46 H 4.233036 4.675326 5.537344 2.582521 5.150375 47 H 3.508810 4.415525 6.611805 3.916850 5.943220 48 H 4.627366 3.515136 4.910618 3.312349 5.213068 6 7 8 9 10 6 N 0.000000 7 N 2.271852 0.000000 8 N 4.482503 6.442154 0.000000 9 N 9.223121 11.351920 7.631013 0.000000 10 C 1.325858 1.359261 5.771866 10.047444 0.000000 11 C 2.213180 1.323124 5.656981 11.380876 2.087584 12 C 2.435778 3.609002 3.334299 9.992108 3.474122 13 C 3.294334 4.360016 2.967401 10.020661 4.257488 14 C 4.625338 5.853470 2.479431 10.057002 5.714306 15 C 5.726466 6.843601 3.183067 10.391722 6.728183 16 C 4.749354 6.423467 1.305860 8.891455 6.006765 17 C 6.072943 8.055187 2.312444 7.759317 7.396745 18 C 5.288156 7.392990 1.378978 6.861597 6.602906 19 C 8.289097 10.469281 6.479927 1.169123 9.195600 20 C 5.678867 7.911931 2.457278 5.398246 6.923942 21 C 6.692936 8.949781 3.738898 4.835121 7.910222 22 C 7.404757 9.674863 4.879995 3.515214 8.524766 23 C 7.240385 9.474309 5.088034 2.592925 8.259260 24 C 6.311551 8.498280 4.238767 3.513960 7.315975 25 C 5.466710 7.670399 2.855665 4.835621 6.597940 26 C 3.968755 4.230439 4.432026 11.371470 4.547231 27 C 4.312604 4.280598 5.209739 11.578609 4.619052 28 C 5.365043 4.788003 6.563338 12.902941 5.413498 29 C 6.047295 5.228357 7.229283 13.971176 6.077888 30 C 5.808156 5.182277 6.696110 13.810488 6.022608 31 C 4.835649 4.699729 5.360266 12.575081 5.304139 32 H 2.101952 2.150283 6.408520 9.790553 1.081574 33 H 3.241858 2.152784 6.126559 12.307104 3.149266 34 H 3.201879 4.958339 1.966504 8.183012 4.323955 35 H 5.106956 6.089825 3.320313 10.944056 6.134027 36 H 6.938421 8.945553 3.355405 7.711315 8.252461 37 H 7.134691 9.345498 4.086807 5.639851 8.381595 38 H 8.289329 10.549753 5.842782 3.496517 9.389854 39 H 6.493827 8.569841 4.875350 3.494962 7.367010 40 H 4.940056 7.038608 2.496065 5.650406 6.036405 41 H 4.117187 4.377486 4.964690 10.794206 4.440275 42 H 6.979983 5.927321 8.305726 14.980260 6.878938 43 H 6.601233 5.853400 7.450818 14.707633 6.790173 44 H 3.266616 3.993275 4.005295 10.877653 4.135888 45 H 2.516976 4.208747 2.715097 9.113777 3.758471 46 H 5.617881 6.873125 3.001136 9.674419 6.605858 47 H 6.645067 7.848598 3.493438 10.580499 7.709820 48 H 6.044927 6.812652 4.186582 11.353449 6.892682 11 12 13 14 15 11 C 0.000000 12 C 2.531576 0.000000 13 C 3.333818 1.550436 0.000000 14 C 4.747356 2.541569 1.562194 0.000000 15 C 5.810571 3.903789 2.545958 1.528613 0.000000 16 C 5.426416 2.943010 2.513110 1.499840 2.484297 17 C 7.191482 4.728456 4.799231 3.906776 4.693586 18 C 6.666830 4.329599 4.259915 3.666063 4.363449 19 C 10.411858 8.910047 8.931288 8.919816 9.284509 20 C 7.396316 5.305579 5.275941 4.928042 5.494116 21 C 8.476364 6.410079 6.555680 6.148909 6.768448 22 C 9.355884 7.479532 7.620038 7.346892 7.888479 23 C 9.290491 7.624457 7.634036 7.546683 7.958832 24 C 8.316380 6.724271 6.570101 6.594680 6.912570 25 C 7.319564 5.514839 5.305383 5.230932 5.605698 26 C 3.180682 2.507168 1.521305 2.540886 3.002928 27 C 3.571587 3.569727 2.535193 3.634719 3.681092 28 C 4.186330 4.701996 3.808363 4.788378 4.696544 29 C 4.468759 5.056610 4.349620 5.144970 5.149522 30 C 4.156256 4.371020 3.845531 4.439824 4.687222 31 C 3.512874 3.094677 2.557095 3.134259 3.644471 32 H 3.131694 4.460097 5.185060 6.624526 7.581126 33 H 1.082144 2.866223 3.527204 4.796605 5.809324 34 H 4.327888 2.611115 1.925011 2.516327 3.110444 35 H 4.861190 2.751564 2.167374 1.093988 2.151818 36 H 8.105893 5.679067 5.855482 4.943163 5.698581 37 H 8.780673 6.612428 6.869601 6.318120 7.029342 38 H 10.243688 8.372195 8.598239 8.281269 8.858253 39 H 8.509290 7.148340 6.893739 7.069803 7.269047 40 H 6.676390 4.965892 4.547610 4.599593 4.856023 41 H 3.897339 3.815058 2.731433 3.875690 3.822868 42 H 5.289209 6.101300 5.433107 6.198389 6.121630 43 H 4.804591 5.049472 4.692930 5.114386 5.406001 44 H 2.758809 1.092102 2.188141 2.789414 4.207418 45 H 3.323973 1.092288 2.180104 2.761837 4.183423 46 H 5.995339 4.198405 2.768310 2.163957 1.092531 47 H 6.773713 4.706680 3.503127 2.171564 1.092184 48 H 5.762811 4.227776 2.806482 2.170804 1.093232 16 17 18 19 20 16 C 0.000000 17 C 2.431185 0.000000 18 C 2.225535 1.375178 0.000000 19 C 7.732090 6.603511 5.692483 0.000000 20 C 3.588512 2.531472 1.463418 4.229127 0.000000 21 C 4.721021 3.009297 2.498466 3.713915 1.404278 22 C 5.975308 4.389714 3.768525 2.450626 2.425557 23 C 6.324211 5.205004 4.268683 1.423807 2.805321 24 C 5.535088 4.949464 3.760413 2.451225 2.425698 25 C 4.151584 3.774500 2.484989 3.715680 1.403769 26 C 3.859119 6.228371 5.751098 10.309903 6.764859 27 C 4.882745 7.244551 6.574039 10.581944 7.401714 28 C 6.140886 8.537375 7.929383 11.926146 8.785361 29 C 6.586211 8.980560 8.562044 12.954726 9.565771 30 C 5.871471 8.190034 7.954945 12.743687 9.090361 31 C 4.520898 6.820350 6.592441 11.487947 7.750573 32 H 6.806525 8.027407 7.141875 9.033055 7.258210 33 H 5.675379 7.567061 7.183405 11.306133 8.063252 34 H 2.479255 4.227089 3.209845 7.118865 3.812433 35 H 2.113312 4.241615 4.319273 9.793015 5.687718 36 H 3.490824 1.080575 2.217754 6.595245 2.934721 37 H 4.830651 2.703803 2.724752 4.580366 2.163247 38 H 6.865625 5.047491 4.643175 2.672528 3.409396 39 H 6.176517 5.894237 4.631284 2.674176 3.409505 40 H 3.768216 4.053924 2.686350 4.591272 2.152096 41 H 4.908304 7.160910 6.312863 9.841084 6.957203 42 H 7.653287 10.049719 9.641738 13.979179 10.640105 43 H 6.512834 8.738826 8.646941 13.622862 9.854992 44 H 3.308951 5.007282 4.894996 9.777831 6.015090 45 H 2.560057 3.885968 3.473617 8.020102 4.393236 46 H 2.768214 4.825796 4.211110 8.604802 5.108913 47 H 2.708588 4.527969 4.429449 9.464657 5.611092 48 H 3.437861 5.723874 5.416198 10.262189 6.539119 21 22 23 24 25 21 C 0.000000 22 C 1.383152 0.000000 23 C 2.412957 1.404785 0.000000 24 C 2.788811 2.427966 1.403250 0.000000 25 C 2.415329 2.789524 2.413322 1.384606 0.000000 26 C 8.065449 9.108561 9.050222 7.915578 6.696026 27 C 8.760160 9.673640 9.418623 8.171283 7.075352 28 C 10.143621 11.059609 10.785041 9.519921 8.447491 29 C 10.884640 11.898771 11.752226 10.544972 9.393321 30 C 10.343170 11.454137 11.468861 10.356881 9.119085 31 C 8.981580 10.114325 10.186132 9.122980 7.853877 32 H 8.168060 8.619903 8.236754 7.329244 6.800995 33 H 9.159766 10.127479 10.132498 9.154178 8.076561 34 H 5.173324 6.056830 5.874147 4.719005 3.523824 35 H 6.797851 8.067226 8.396851 7.532100 6.155527 36 H 2.894984 4.221957 5.269242 5.296813 4.306943 37 H 1.085606 2.131865 3.391687 3.874315 3.404120 38 H 2.146430 1.084815 2.159331 3.410101 3.874317 39 H 3.873786 3.410508 2.158080 1.084989 2.147522 40 H 3.397166 3.874074 3.397387 2.142762 1.084578 41 H 8.335023 9.135263 8.747842 7.446128 6.450007 42 H 11.964163 12.968485 12.795453 11.569461 10.439088 43 H 11.058341 12.220630 12.320255 11.257167 9.988325 44 H 7.028944 8.181208 8.461357 7.643186 6.397696 45 H 5.409410 6.486305 6.720218 5.934380 4.737075 46 H 6.445762 7.438321 7.341748 6.204534 4.978597 47 H 6.776354 7.937562 8.125536 7.188777 5.884654 48 H 7.832719 8.939512 8.958286 7.857165 6.576136 26 27 28 29 30 26 C 0.000000 27 C 1.396227 0.000000 28 C 2.410094 1.386921 0.000000 29 C 2.828875 2.431248 1.387066 0.000000 30 C 2.446622 2.788753 2.383491 1.390529 0.000000 31 C 1.396206 2.380537 2.722881 2.394792 1.385534 32 H 5.516163 5.442207 6.201328 6.956952 7.015234 33 H 3.016117 3.516137 3.872455 3.827316 3.361200 34 H 3.196762 3.617325 5.003893 5.884746 5.638984 35 H 2.760638 4.043072 5.003367 5.061052 4.107069 36 H 7.277980 8.317909 9.604631 10.014306 9.176766 37 H 8.384205 9.216290 10.583241 11.209799 10.545823 38 H 10.100800 10.710861 12.097593 12.905885 12.414818 39 H 8.125695 8.197401 9.496367 10.616084 10.569206 40 H 5.845914 6.108908 7.464884 8.464709 8.283840 41 H 2.148550 1.082549 2.147996 3.406226 3.871171 42 H 3.912483 3.406667 2.148052 1.083838 2.164300 43 H 3.413094 3.872173 3.381338 2.164221 1.083979 44 H 2.762439 4.011415 4.947182 4.999006 4.062813 45 H 3.458035 4.467480 5.687776 6.116747 5.426130 46 H 3.335289 3.683686 4.791069 5.507582 5.281009 47 H 4.009574 4.738223 5.672577 6.009004 5.452574 48 H 2.663645 3.191477 3.959211 4.294667 3.912000 31 32 33 34 35 31 C 0.000000 32 H 6.340784 0.000000 33 H 2.915646 4.164727 0.000000 34 H 4.434755 4.957410 4.902754 0.000000 35 H 2.831054 7.119430 4.700228 3.514264 0.000000 36 H 7.810301 8.838530 8.484304 5.266374 5.183186 37 H 9.164961 8.712481 9.389799 5.725415 6.814886 38 H 11.060805 9.453002 11.013297 7.094822 8.939718 39 H 9.409598 7.274728 9.384179 4.978220 8.069473 40 H 7.073647 6.293045 7.409494 2.677348 5.607625 41 H 3.369468 5.115865 4.118064 3.181133 4.525948 42 H 3.389195 7.706374 4.587500 6.938996 6.069869 43 H 2.136137 7.801718 3.868291 6.558449 4.579581 44 H 2.822342 5.171078 2.726678 3.595341 2.550149 45 H 4.109837 4.605686 3.814787 2.478873 3.087127 46 H 4.279959 7.349410 6.154743 2.684280 3.059979 47 H 4.452381 8.563133 6.733241 3.933782 2.514750 48 H 3.103213 7.783650 5.604961 3.765735 2.477417 36 37 38 39 40 36 H 0.000000 37 H 2.231082 0.000000 38 H 4.669346 2.456997 0.000000 39 H 6.319697 4.959268 4.305322 0.000000 40 H 4.792255 4.300496 4.958877 2.473551 0.000000 41 H 8.237374 8.901778 10.194901 7.367757 5.433562 42 H 11.079224 12.293202 13.980084 11.601223 9.492696 43 H 9.673864 11.176439 13.148524 11.523563 9.198852 44 H 5.885031 7.081357 9.015419 8.136946 5.914300 45 H 4.785723 5.582842 7.343500 6.465121 4.356840 46 H 5.844057 6.862711 8.453106 6.449014 4.130442 47 H 5.427550 6.933012 8.849663 7.629293 5.264374 48 H 6.726291 8.098652 9.921654 8.135491 5.754876 41 42 43 44 45 41 H 0.000000 42 H 4.290218 0.000000 43 H 4.954673 2.523620 0.000000 44 H 4.496596 5.996975 4.535222 0.000000 45 H 4.537682 7.171825 6.080274 1.771583 0.000000 46 H 3.512005 6.472253 6.120288 4.740663 4.383677 47 H 4.898515 6.932834 6.041020 4.891588 4.850913 48 H 3.535614 5.200757 4.620772 4.416719 4.745438 46 47 48 46 H 0.000000 47 H 1.773971 0.000000 48 H 1.771984 1.770020 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): 0.2365970 0.0723297 0.0650165 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 3126.9350499558 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-28393.chk" B after Tr= 0.013741 -0.007725 0.010962 Rot= 1.000000 0.000344 0.000273 -0.000061 Ang= 0.05 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40230732. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1880. Iteration 1 A*A^-1 deviation from orthogonality is 4.17D-15 for 1097 585. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1880. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1270 218. Error on total polarization charges = 0.00905 SCF Done: E(RM06L) = -1795.28653621 A.U. after 11 cycles NFock= 11 Conv=0.52D-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 0.000752494 -0.000261164 -0.000364692 2 9 0.000185935 -0.000294639 0.000001317 3 9 0.000791169 -0.000273578 -0.000462712 4 8 0.002022821 0.001845648 -0.002230709 5 7 0.002433369 0.000552646 0.000901895 6 7 -0.000139361 -0.001022496 0.001054667 7 7 0.000468072 0.001211374 -0.000691441 8 7 -0.000597837 -0.000702744 0.001030955 9 7 -0.000071337 -0.000169984 0.000161765 10 6 -0.002219379 -0.000189827 -0.001041704 11 6 0.000094094 -0.000206336 0.000472857 12 6 -0.000363253 -0.000212500 -0.000482030 13 6 -0.000435256 0.000156818 0.000148509 14 6 0.000537449 0.000046007 -0.000410679 15 6 -0.000141258 -0.000013429 -0.000060118 16 6 -0.001960422 0.000967948 0.000040813 17 6 0.000299045 -0.000027625 -0.000187849 18 6 0.000090497 -0.000182327 0.000678042 19 6 0.000316850 0.000257168 -0.000252670 20 6 0.000106978 -0.000059839 -0.000022991 21 6 -0.000096385 0.000070953 -0.000217157 22 6 0.000297883 -0.000148869 0.000063313 23 6 -0.000380887 -0.000029370 0.000146930 24 6 0.000292810 -0.000162968 0.000156564 25 6 -0.000358592 0.000213652 0.000069242 26 6 -0.000060308 -0.000546706 0.000169303 27 6 -0.000033182 -0.000094457 0.000200345 28 6 -0.001200286 0.000419023 0.000865478 29 6 0.000472030 -0.000119663 -0.000281302 30 6 -0.000096823 -0.000070666 0.000118954 31 6 -0.000489483 -0.000153412 0.000178672 32 1 -0.000218171 -0.000066049 -0.000079638 33 1 0.000244587 0.000185588 -0.000015292 34 1 -0.000544866 -0.001067208 0.000622762 35 1 -0.000139668 0.000122254 -0.000152902 36 1 -0.000002449 0.000067834 -0.000101664 37 1 0.000027085 -0.000054901 -0.000019149 38 1 0.000014546 0.000003779 -0.000072702 39 1 -0.000093748 0.000016480 0.000036484 40 1 0.000054093 -0.000107010 0.000066486 41 1 0.000063877 -0.000090750 0.000038062 42 1 -0.000101538 0.000031962 0.000040494 43 1 0.000028104 0.000003479 -0.000039485 44 1 0.000186680 0.000323743 -0.000033005 45 1 0.000062730 -0.000056145 -0.000155870 46 1 0.000001220 -0.000023516 0.000013615 47 1 -0.000052423 -0.000094958 0.000006569 48 1 -0.000047509 0.000006780 0.000091665 ------------------------------------------------------------------- Cartesian Forces: Max 0.002433369 RMS 0.000571901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001961919 RMS 0.000464538 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= -1.66D-04 DEPred=-2.84D-04 R= 5.83D-01 TightC=F SS= 1.41D+00 RLast= 2.26D-01 DXNew= 5.0454D-01 6.7674D-01 Trust test= 5.83D-01 RLast= 2.26D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00198 0.00312 0.00387 0.00540 0.00781 Eigenvalues --- 0.01029 0.01220 0.01274 0.01302 0.01471 Eigenvalues --- 0.01677 0.01702 0.01755 0.01776 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 --- 0.02200 0.02209 0.02210 0.02217 0.02231 Eigenvalues --- 0.02235 0.02245 0.02256 0.02258 0.02319 Eigenvalues --- 0.02426 0.02472 0.02513 0.04189 0.04385 Eigenvalues --- 0.04718 0.05075 0.05370 0.05587 0.05636 Eigenvalues --- 0.05821 0.06489 0.07270 0.09470 0.12649 Eigenvalues --- 0.15448 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 0.16383 Eigenvalues --- 0.17131 0.17556 0.18340 0.21952 0.22060 Eigenvalues --- 0.22379 0.22861 0.23411 0.23505 0.23667 Eigenvalues --- 0.23848 0.24437 0.24500 0.24686 0.24971 Eigenvalues --- 0.24985 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.26333 0.27592 0.29272 0.29552 Eigenvalues --- 0.30190 0.31546 0.33195 0.33866 0.34345 Eigenvalues --- 0.34443 0.34480 0.34487 0.34553 0.35005 Eigenvalues --- 0.35272 0.35393 0.35404 0.35439 0.35492 Eigenvalues --- 0.35533 0.35674 0.35695 0.35927 0.36046 Eigenvalues --- 0.36602 0.38533 0.41425 0.41691 0.42273 Eigenvalues --- 0.42973 0.43072 0.44200 0.45140 0.45267 Eigenvalues --- 0.46426 0.46648 0.46692 0.46926 0.47167 Eigenvalues --- 0.47666 0.48018 0.48365 0.48577 0.50934 Eigenvalues --- 0.52220 0.52950 0.53539 0.55560 0.58117 Eigenvalues --- 0.61440 0.63558 1.22226 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-4.50019015D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.11864 -0.11864 Iteration 1 RMS(Cart)= 0.08293552 RMS(Int)= 0.00132266 Iteration 2 RMS(Cart)= 0.00231783 RMS(Int)= 0.00000587 Iteration 3 RMS(Cart)= 0.00000240 RMS(Int)= 0.00000577 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000577 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29964 -0.00078 -0.00015 -0.00257 -0.00272 3.29693 R2 3.23618 0.00006 -0.00030 -0.00159 -0.00189 3.23429 R3 2.56961 -0.00023 -0.00030 -0.00191 -0.00222 2.56739 R4 2.54319 0.00095 0.00066 0.00467 0.00533 2.54851 R5 2.66073 0.00047 0.00057 0.00375 0.00432 2.66505 R6 1.83841 0.00106 0.00024 0.00272 0.00296 1.84137 R7 2.57006 -0.00094 0.00030 0.00028 0.00058 2.57064 R8 2.55062 0.00030 -0.00054 -0.00242 -0.00295 2.54766 R9 2.73208 0.00077 0.00059 0.00452 0.00511 2.73718 R10 2.50551 -0.00004 0.00003 0.00013 0.00016 2.50567 R11 2.56863 0.00009 0.00009 0.00061 0.00070 2.56933 R12 2.50034 -0.00077 0.00076 0.00312 0.00388 2.50422 R13 2.46772 0.00110 0.00010 0.00181 0.00191 2.46963 R14 2.60589 0.00032 0.00012 0.00112 0.00124 2.60713 R15 2.20932 0.00012 0.00013 0.00074 0.00086 2.21018 R16 2.04388 -0.00023 0.00011 0.00009 0.00019 2.04407 R17 2.04496 -0.00008 -0.00010 -0.00067 -0.00077 2.04419 R18 2.92990 0.00035 0.00001 0.00098 0.00099 2.93089 R19 2.06377 0.00005 -0.00025 -0.00124 -0.00149 2.06228 R20 2.06412 -0.00013 -0.00011 -0.00087 -0.00099 2.06314 R21 2.95212 0.00119 -0.00028 0.00175 0.00147 2.95359 R22 2.87485 -0.00120 0.00025 -0.00155 -0.00131 2.87354 R23 2.88866 0.00007 -0.00001 0.00011 0.00009 2.88875 R24 2.83429 0.00135 -0.00003 0.00284 0.00281 2.83710 R25 2.06734 0.00021 -0.00019 -0.00055 -0.00075 2.06659 R26 2.06458 0.00002 0.00007 0.00038 0.00045 2.06503 R27 2.06393 0.00010 -0.00012 -0.00042 -0.00054 2.06339 R28 2.06591 -0.00009 0.00001 -0.00013 -0.00011 2.06580 R29 2.59871 -0.00038 0.00003 -0.00046 -0.00043 2.59828 R30 2.04199 -0.00010 0.00003 -0.00006 -0.00004 2.04195 R31 2.76546 0.00021 -0.00008 0.00001 -0.00007 2.76539 R32 2.69061 0.00007 -0.00031 -0.00153 -0.00184 2.68876 R33 2.65370 -0.00007 0.00023 0.00112 0.00136 2.65506 R34 2.65274 -0.00014 0.00028 0.00127 0.00155 2.65429 R35 2.61378 0.00024 -0.00007 -0.00001 -0.00008 2.61370 R36 2.05150 -0.00005 -0.00014 -0.00083 -0.00097 2.05052 R37 2.65466 -0.00022 0.00023 0.00087 0.00111 2.65577 R38 2.05000 -0.00007 -0.00004 -0.00038 -0.00042 2.04958 R39 2.65176 -0.00012 0.00020 0.00084 0.00104 2.65280 R40 2.61653 0.00025 -0.00009 -0.00011 -0.00021 2.61632 R41 2.05033 -0.00010 -0.00001 -0.00026 -0.00027 2.05007 R42 2.04956 -0.00007 -0.00002 -0.00022 -0.00024 2.04932 R43 2.63849 -0.00043 0.00014 0.00004 0.00018 2.63867 R44 2.63845 -0.00026 0.00002 -0.00030 -0.00028 2.63817 R45 2.62090 -0.00026 -0.00004 -0.00060 -0.00064 2.62026 R46 2.04572 0.00011 -0.00001 0.00016 0.00015 2.04587 R47 2.62117 -0.00011 -0.00005 -0.00043 -0.00049 2.62069 R48 2.62772 0.00024 -0.00005 0.00013 0.00008 2.62780 R49 2.04816 -0.00004 -0.00001 -0.00011 -0.00011 2.04805 R50 2.61828 0.00002 0.00005 0.00029 0.00033 2.61862 R51 2.04842 -0.00000 -0.00006 -0.00031 -0.00037 2.04805 A1 1.55894 0.00057 0.00009 0.00194 0.00203 1.56097 A2 1.85828 -0.00006 -0.00075 -0.00421 -0.00496 1.85332 A3 1.91150 0.00081 -0.00032 0.00068 0.00035 1.91185 A4 2.10232 -0.00016 0.00080 0.00394 0.00473 2.10704 A5 2.26501 -0.00064 -0.00044 -0.00398 -0.00444 2.26058 A6 1.78078 -0.00154 0.00092 0.00006 0.00098 1.78176 A7 1.78362 -0.00135 0.00059 -0.00101 -0.00042 1.78320 A8 1.95387 0.00069 -0.00037 0.00036 -0.00001 1.95386 A9 2.01712 0.00176 -0.00104 0.00011 -0.00093 2.01619 A10 2.11729 -0.00093 0.00051 -0.00033 0.00019 2.11747 A11 2.14875 -0.00083 0.00052 0.00021 0.00073 2.14949 A12 1.93169 0.00033 -0.00014 0.00019 0.00004 1.93173 A13 2.13949 0.00014 -0.00011 0.00029 0.00017 2.13966 A14 2.21195 -0.00046 0.00025 -0.00054 -0.00030 2.21164 A15 1.95328 0.00131 -0.00028 0.00304 0.00276 1.95604 A16 1.90452 -0.00062 -0.00047 -0.00367 -0.00415 1.90037 A17 1.86273 -0.00041 0.00069 0.00100 0.00169 1.86442 A18 1.93031 0.00005 0.00023 0.00362 0.00386 1.93417 A19 1.91907 -0.00060 0.00013 -0.00275 -0.00262 1.91645 A20 1.89179 0.00023 -0.00030 -0.00151 -0.00181 1.88998 A21 1.91678 -0.00034 -0.00031 -0.00039 -0.00069 1.91608 A22 1.92194 0.00160 -0.00054 0.00723 0.00669 1.92863 A23 1.86756 -0.00091 0.00074 -0.00301 -0.00226 1.86530 A24 1.91075 -0.00047 -0.00046 -0.00244 -0.00290 1.90785 A25 1.90956 0.00118 0.00011 0.00315 0.00326 1.91281 A26 1.93684 -0.00105 0.00049 -0.00451 -0.00402 1.93282 A27 1.93580 -0.00047 0.00015 0.00261 0.00272 1.93852 A28 1.92509 0.00196 -0.00080 0.00864 0.00782 1.93291 A29 1.88619 -0.00063 0.00032 -0.00457 -0.00423 1.88196 A30 1.92387 -0.00064 0.00010 0.00177 0.00182 1.92570 A31 1.90493 0.00042 -0.00004 -0.00308 -0.00312 1.90181 A32 1.88678 -0.00067 0.00029 -0.00585 -0.00555 1.88123 A33 1.92306 0.00001 0.00033 0.00177 0.00209 1.92516 A34 1.93397 0.00006 -0.00038 -0.00180 -0.00218 1.93179 A35 1.93181 -0.00005 0.00010 0.00031 0.00041 1.93222 A36 1.89511 -0.00004 -0.00012 -0.00085 -0.00097 1.89415 A37 1.89067 0.00003 0.00022 0.00136 0.00157 1.89224 A38 1.88804 -0.00001 -0.00014 -0.00079 -0.00092 1.88712 A39 1.98695 -0.00087 0.00016 -0.00147 -0.00132 1.98562 A40 2.13131 -0.00077 0.00038 -0.00034 0.00002 2.13133 A41 2.16493 0.00164 -0.00053 0.00180 0.00125 2.16617 A42 1.93182 0.00018 -0.00013 -0.00046 -0.00059 1.93124 A43 2.10433 -0.00016 -0.00016 -0.00127 -0.00143 2.10290 A44 2.24688 -0.00002 0.00029 0.00173 0.00202 2.24890 A45 1.99316 -0.00056 0.00025 -0.00036 -0.00011 1.99305 A46 2.08783 0.00047 -0.00008 0.00094 0.00085 2.08869 A47 2.20214 0.00010 -0.00017 -0.00058 -0.00075 2.20139 A48 2.11523 -0.00007 -0.00017 -0.00107 -0.00124 2.11399 A49 2.09685 0.00025 -0.00006 0.00039 0.00033 2.09717 A50 2.07111 -0.00018 0.00023 0.00068 0.00091 2.07202 A51 2.11109 0.00008 -0.00013 -0.00043 -0.00056 2.11053 A52 2.09614 -0.00004 0.00028 0.00137 0.00165 2.09779 A53 2.07590 -0.00005 -0.00015 -0.00093 -0.00107 2.07483 A54 2.09226 0.00004 -0.00025 -0.00119 -0.00144 2.09082 A55 2.10086 -0.00002 -0.00024 -0.00135 -0.00159 2.09927 A56 2.09006 -0.00002 0.00049 0.00254 0.00303 2.09308 A57 2.09577 0.00015 -0.00020 -0.00058 -0.00077 2.09500 A58 2.09851 -0.00009 -0.00033 -0.00195 -0.00228 2.09623 A59 2.08890 -0.00007 0.00052 0.00253 0.00305 2.09196 A60 2.09289 0.00001 -0.00039 -0.00206 -0.00245 2.09044 A61 2.09003 -0.00001 0.00050 0.00259 0.00309 2.09312 A62 2.10026 0.00000 -0.00010 -0.00053 -0.00064 2.09962 A63 2.11011 0.00011 0.00002 0.00047 0.00049 2.11060 A64 2.08010 0.00005 0.00031 0.00190 0.00220 2.08230 A65 2.09296 -0.00016 -0.00033 -0.00237 -0.00270 2.09026 A66 2.10511 -0.00029 0.00031 0.00093 0.00122 2.10633 A67 2.13593 -0.00012 -0.00005 -0.00048 -0.00055 2.13538 A68 2.04148 0.00041 -0.00025 -0.00015 -0.00040 2.04108 A69 2.09413 -0.00022 0.00002 -0.00073 -0.00071 2.09341 A70 2.08807 0.00010 0.00022 0.00155 0.00177 2.08984 A71 2.10095 0.00012 -0.00023 -0.00080 -0.00103 2.09992 A72 2.07104 -0.00019 -0.00024 -0.00182 -0.00206 2.06898 A73 2.07529 -0.00001 0.00005 0.00022 0.00026 2.07555 A74 2.13686 0.00020 0.00019 0.00160 0.00179 2.13865 A75 2.06317 -0.00012 -0.00017 -0.00112 -0.00129 2.06187 A76 2.09905 0.00017 0.00032 0.00230 0.00262 2.10168 A77 2.12096 -0.00005 -0.00015 -0.00117 -0.00133 2.11964 A78 2.08100 -0.00006 0.00002 0.00004 0.00007 2.08107 A79 2.12063 -0.00002 -0.00020 -0.00125 -0.00145 2.11918 A80 2.08155 0.00008 0.00018 0.00120 0.00138 2.08294 A81 2.08120 -0.00018 -0.00020 -0.00158 -0.00179 2.07941 A82 2.05216 0.00039 0.00002 0.00125 0.00127 2.05343 A83 2.14974 -0.00020 0.00018 0.00036 0.00054 2.15027 A84 3.14470 -0.00034 0.00061 -0.01055 -0.00994 3.13476 A85 3.13846 0.00026 -0.00068 0.00700 0.00632 3.14477 D1 -0.00238 0.00009 -0.00017 0.00443 0.00426 0.00187 D2 3.13779 -0.00016 0.00054 -0.00612 -0.00556 3.13223 D3 0.00554 -0.00006 0.00006 -0.00316 -0.00311 0.00243 D4 -3.11899 -0.00003 -0.00021 -0.00306 -0.00328 -3.12226 D5 1.16981 0.00033 0.00507 0.05026 0.05533 1.22514 D6 -0.93564 0.00012 0.00619 0.04893 0.05512 -0.88052 D7 -3.04235 0.00103 0.00546 0.05207 0.05754 -2.98481 D8 0.01059 -0.00002 -0.00021 -0.00245 -0.00266 0.00793 D9 3.06143 0.00004 0.00008 0.00388 0.00399 3.06542 D10 -0.01203 -0.00005 0.00040 0.00164 0.00203 -0.01000 D11 3.14122 0.00007 0.00086 0.00735 0.00821 -3.13376 D12 -3.05179 -0.00017 -0.00002 -0.00605 -0.00605 -3.05785 D13 0.10145 -0.00005 0.00045 -0.00034 0.00012 0.10157 D14 -1.58407 0.00031 0.00074 0.01277 0.01350 -1.57057 D15 2.55689 -0.00020 0.00096 0.00870 0.00966 2.56655 D16 0.51611 0.00008 0.00118 0.01182 0.01300 0.52911 D17 1.44615 0.00048 0.00113 0.02095 0.02208 1.46823 D18 -0.69608 -0.00003 0.00135 0.01688 0.01824 -0.67784 D19 -2.73685 0.00025 0.00157 0.02000 0.02157 -2.71528 D20 -0.00622 0.00007 -0.00003 0.00261 0.00259 -0.00363 D21 3.12789 0.00001 0.00003 0.00074 0.00077 3.12866 D22 -0.00062 -0.00010 0.00025 -0.00168 -0.00143 -0.00206 D23 -3.13459 -0.00004 0.00020 0.00022 0.00042 -3.13417 D24 0.00755 0.00008 -0.00037 -0.00004 -0.00041 0.00714 D25 3.13689 -0.00004 -0.00086 -0.00604 -0.00690 3.13000 D26 -0.00150 -0.00009 0.00023 -0.00437 -0.00414 -0.00564 D27 3.14154 0.00017 -0.00050 0.00641 0.00591 -3.13573 D28 0.00597 0.00004 -0.00019 0.00187 0.00168 0.00766 D29 3.13820 0.00002 -0.00015 0.00094 0.00079 3.13899 D30 0.98009 -0.00085 0.00850 0.01195 0.02044 1.00053 D31 3.09228 0.00061 0.00733 0.01909 0.02643 3.11870 D32 -1.06487 -0.00023 0.00771 0.01397 0.02168 -1.04318 D33 3.10759 -0.00070 0.00787 0.01192 0.01979 3.12738 D34 -1.06341 0.00076 0.00670 0.01906 0.02577 -1.03764 D35 1.06264 -0.00009 0.00708 0.01394 0.02103 1.08366 D36 -1.08692 -0.00077 0.00772 0.01058 0.01831 -1.06861 D37 1.02527 0.00069 0.00656 0.01773 0.02429 1.04956 D38 -3.13187 -0.00016 0.00693 0.01261 0.01954 -3.11233 D39 -1.03046 0.00053 -0.00292 0.06446 0.06153 -0.96893 D40 1.10607 0.00075 -0.00325 0.07441 0.07118 1.17725 D41 -3.11791 0.00068 -0.00316 0.06953 0.06637 -3.05154 D42 -3.13952 0.00025 -0.00190 0.06193 0.06003 -3.07949 D43 -1.00298 0.00047 -0.00222 0.07189 0.06968 -0.93331 D44 1.05621 0.00040 -0.00214 0.06701 0.06487 1.12108 D45 1.03410 -0.00024 -0.00204 0.06249 0.06043 1.09454 D46 -3.11255 -0.00002 -0.00237 0.07245 0.07008 -3.04246 D47 -1.05335 -0.00009 -0.00228 0.06757 0.06528 -0.98807 D48 -0.02854 0.00019 0.00199 -0.01598 -0.01399 -0.04252 D49 -3.12977 0.00005 0.00152 -0.02500 -0.02348 3.12994 D50 2.04717 -0.00009 0.00211 -0.01645 -0.01434 2.03283 D51 -1.05406 -0.00024 0.00164 -0.02547 -0.02383 -1.07789 D52 -2.12574 -0.00058 0.00192 -0.02031 -0.01839 -2.14414 D53 1.05621 -0.00073 0.00144 -0.02933 -0.02789 1.02832 D54 1.01274 0.00083 0.00040 0.00898 0.00938 1.02211 D55 3.11048 0.00083 0.00021 0.00791 0.00812 3.11860 D56 -1.07808 0.00082 -0.00015 0.00595 0.00580 -1.07228 D57 -1.12451 -0.00090 0.00125 -0.00496 -0.00371 -1.12822 D58 0.97324 -0.00090 0.00106 -0.00603 -0.00497 0.96827 D59 3.06786 -0.00091 0.00070 -0.00799 -0.00729 3.06058 D60 3.08894 0.00005 0.00086 0.00300 0.00387 3.09281 D61 -1.09650 0.00004 0.00067 0.00194 0.00261 -1.09389 D62 0.99812 0.00003 0.00032 -0.00002 0.00029 0.99842 D63 2.33944 -0.00008 0.00130 -0.00030 0.00099 2.34043 D64 -0.80372 -0.00036 0.00209 -0.01194 -0.00987 -0.81359 D65 -1.80022 0.00023 0.00101 0.01004 0.01106 -1.78916 D66 1.33981 -0.00006 0.00180 -0.00160 0.00020 1.34001 D67 0.28060 -0.00004 0.00119 0.00379 0.00498 0.28559 D68 -2.86256 -0.00032 0.00198 -0.00785 -0.00587 -2.86843 D69 -0.00768 0.00003 0.00006 0.00149 0.00154 -0.00614 D70 -3.13919 0.00005 0.00001 0.00248 0.00249 -3.13670 D71 3.11507 -0.00000 0.00035 0.00133 0.00168 3.11675 D72 -0.01643 0.00002 0.00031 0.00233 0.00263 -0.01380 D73 2.99454 0.00005 0.00075 0.00620 0.00695 3.00149 D74 -0.14972 0.00003 0.00079 0.00602 0.00682 -0.14291 D75 -0.15764 0.00002 0.00080 0.00515 0.00595 -0.15170 D76 2.98128 0.00001 0.00084 0.00497 0.00581 2.98709 D77 3.13316 0.00001 0.00015 0.00124 0.00139 3.13455 D78 -0.01997 0.00002 0.00046 0.00305 0.00351 -0.01646 D79 -0.00581 0.00002 0.00011 0.00142 0.00153 -0.00428 D80 3.12425 0.00003 0.00042 0.00322 0.00364 3.12789 D81 -3.13466 -0.00001 -0.00014 -0.00111 -0.00125 -3.13591 D82 0.00027 -0.00003 -0.00017 -0.00190 -0.00207 -0.00180 D83 0.00433 -0.00002 -0.00010 -0.00128 -0.00138 0.00295 D84 3.13926 -0.00004 -0.00012 -0.00208 -0.00220 3.13706 D85 0.00305 -0.00000 -0.00002 -0.00025 -0.00027 0.00278 D86 3.13922 -0.00001 0.00007 0.00011 0.00018 3.13940 D87 -3.12714 -0.00001 -0.00033 -0.00205 -0.00237 -3.12951 D88 0.00903 -0.00001 -0.00024 -0.00169 -0.00192 0.00711 D89 3.14134 -0.00002 -0.00009 -0.00114 -0.00123 3.14011 D90 0.00126 -0.00002 -0.00008 -0.00107 -0.00115 0.00010 D91 0.00515 -0.00002 -0.00018 -0.00149 -0.00167 0.00347 D92 -3.13494 -0.00001 -0.00017 -0.00142 -0.00159 -3.13653 D93 3.14039 0.00002 0.00010 0.00127 0.00137 -3.14142 D94 0.00093 0.00002 0.00020 0.00178 0.00199 0.00292 D95 -0.00271 0.00002 0.00009 0.00120 0.00130 -0.00141 D96 3.14101 0.00002 0.00019 0.00172 0.00191 -3.14026 D97 -0.00013 -0.00000 -0.00000 -0.00002 -0.00002 -0.00014 D98 -3.13501 0.00002 0.00002 0.00077 0.00079 -3.13422 D99 3.13932 0.00000 -0.00010 -0.00053 -0.00063 3.13870 D100 0.00444 0.00002 -0.00008 0.00026 0.00018 0.00462 D101 -3.10344 -0.00002 -0.00045 -0.00419 -0.00465 -3.10808 D102 0.02909 -0.00005 0.00031 -0.00137 -0.00106 0.02803 D103 -0.00009 0.00010 0.00000 0.00434 0.00434 0.00425 D104 3.13244 0.00007 0.00076 0.00716 0.00793 3.14037 D105 -0.02522 -0.00003 0.00051 0.00312 0.00363 -0.02159 D106 3.10122 0.00005 0.00043 0.00517 0.00559 3.10681 D107 -3.12783 -0.00015 0.00004 -0.00561 -0.00557 -3.13340 D108 -0.00139 -0.00007 -0.00004 -0.00356 -0.00360 -0.00500 D109 3.14028 -0.00003 -0.00011 -0.00192 -0.00203 3.13825 D110 0.00174 -0.00006 0.00003 -0.00225 -0.00222 -0.00048 D111 0.00782 -0.00000 -0.00088 -0.00478 -0.00565 0.00217 D112 -3.13073 -0.00003 -0.00074 -0.00510 -0.00584 -3.13656 D113 -3.14041 -0.00005 0.00011 -0.00124 -0.00113 -3.14154 D114 0.00001 -0.00000 0.00021 0.00100 0.00122 0.00123 D115 -0.00187 -0.00002 -0.00003 -0.00092 -0.00095 -0.00282 D116 3.13855 0.00003 0.00007 0.00133 0.00140 3.13995 D117 0.00039 0.00005 -0.00001 0.00178 0.00177 0.00216 D118 3.14013 0.00005 -0.00004 0.00186 0.00181 -3.14124 D119 -3.14002 0.00000 -0.00011 -0.00050 -0.00061 -3.14063 D120 -0.00027 0.00001 -0.00014 -0.00042 -0.00056 -0.00084 D121 3.12793 0.00007 -0.00004 0.00249 0.00245 3.13038 D122 0.00126 -0.00001 0.00005 0.00050 0.00054 0.00180 D123 -0.01186 0.00007 -0.00001 0.00242 0.00241 -0.00945 D124 -3.13853 -0.00001 0.00008 0.00042 0.00050 -3.13803 Item Value Threshold Converged? Maximum Force 0.001962 0.000002 NO RMS Force 0.000465 0.000001 NO Maximum Displacement 0.272679 0.000006 NO RMS Displacement 0.082919 0.000004 NO Predicted change in Energy=-2.384164D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.943783 7.972257 6.651896 2 9 0 -2.016210 10.794410 2.960729 3 9 0 2.290878 9.639547 -0.134766 4 8 0 1.144337 8.324691 4.333595 5 7 0 1.189110 11.109924 5.039497 6 7 0 2.301491 10.824060 5.768452 7 7 0 2.701088 12.546277 4.342152 8 7 0 -0.462247 7.334339 6.494906 9 7 0 3.637715 4.269655 12.155707 10 6 0 3.170052 11.715208 5.310653 11 6 0 1.451942 12.128568 4.196388 12 6 0 -0.002461 10.294862 5.157192 13 6 0 -0.006158 9.118550 4.146375 14 6 0 -1.299419 8.265089 4.351207 15 6 0 -1.302206 7.042634 3.433381 16 6 0 -1.435398 7.841261 5.785035 17 6 0 -2.187541 7.305156 8.034773 18 6 0 -0.865653 7.027337 7.778029 19 6 0 2.874583 4.742665 11.406171 20 6 0 0.092259 6.445372 8.718883 21 6 0 -0.233526 6.275441 10.074983 22 6 0 0.672010 5.717318 10.959007 23 6 0 1.938442 5.315733 10.500806 24 6 0 2.278019 5.483033 9.149010 25 6 0 1.361895 6.041609 8.274060 26 6 0 0.060049 9.664233 2.728590 27 6 0 1.155144 9.385682 1.908290 28 6 0 1.218487 9.923863 0.631984 29 6 0 0.224871 10.743470 0.117970 30 6 0 -0.873534 11.026027 0.922554 31 6 0 -0.935221 10.486634 2.197484 32 1 0 4.177944 11.769318 5.699563 33 1 0 0.709624 12.532331 3.521039 34 1 0 1.022318 7.865961 5.184569 35 1 0 -2.158847 8.895422 4.106239 36 1 0 -2.750785 7.141290 8.942245 37 1 0 -1.202875 6.590671 10.447023 38 1 0 0.410268 5.592876 12.004160 39 1 0 3.254860 5.172281 8.793889 40 1 0 1.621874 6.164462 7.228425 41 1 0 1.953895 8.753598 2.275099 42 1 0 0.310292 11.146902 -0.884289 43 1 0 -1.680740 11.659916 0.574431 44 1 0 -0.879461 10.929137 5.017435 45 1 0 -0.019882 9.906093 6.177245 46 1 0 -0.423854 6.421755 3.626130 47 1 0 -2.196869 6.438737 3.598103 48 1 0 -1.286136 7.347353 2.383660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.738106 0.000000 3 F 8.731570 5.428334 0.000000 4 O 4.712903 4.239497 4.796838 0.000000 5 N 5.433745 3.833393 5.490802 2.873644 0.000000 6 N 6.035408 5.150411 6.020894 3.105586 1.360325 7 N 7.623723 5.218263 5.353518 4.499482 2.198972 8 N 2.567023 5.184332 7.539644 2.869351 4.370381 9 N 9.344373 12.612966 13.479816 9.156729 10.169828 10 C 7.292983 5.767784 5.893548 4.068633 2.089025 11 C 6.528923 3.915981 5.065366 3.818760 1.348165 12 C 4.034850 3.021454 5.804624 2.423847 1.448454 13 C 4.027563 2.873077 4.886305 1.410284 2.488353 14 C 2.843036 2.974001 5.907904 2.444546 3.841823 15 C 3.730659 3.848250 5.690859 2.905103 5.032804 16 C 1.744658 4.127364 7.222397 2.999236 4.257702 17 C 1.711513 6.160371 9.604530 5.083265 5.903365 18 C 2.545520 6.222620 8.910649 4.193723 5.328145 19 C 8.178434 11.483421 12.550434 8.114554 9.160641 20 C 3.977608 7.517720 9.665598 4.885639 6.041441 21 C 4.684250 8.614618 11.042137 6.249917 7.124060 22 C 6.058871 9.847632 11.877560 7.135656 8.024226 23 C 6.760721 10.124620 11.486295 6.907889 7.997503 24 C 6.300717 9.216613 10.171788 5.705127 7.052356 25 C 4.989758 7.888738 9.193287 4.559283 6.014987 26 C 5.222846 2.375298 3.629879 2.355015 2.950439 27 C 6.426567 3.626242 2.351259 2.647248 3.574720 28 C 7.574470 4.079728 1.348615 4.032961 4.564403 29 C 7.772527 3.620265 2.356036 4.946453 5.028466 30 C 6.814455 2.348087 3.612998 4.796271 4.605514 31 C 5.495289 1.358605 4.069971 3.682598 3.602542 32 H 8.126722 6.842456 6.491251 4.788956 3.131073 33 H 6.629021 3.280928 4.922752 4.307373 2.135149 34 H 4.230166 4.770108 5.748928 0.974412 3.251486 35 H 2.819349 2.222317 6.191922 3.359829 4.121141 36 H 2.444065 7.047227 10.679503 6.149152 6.819404 37 H 4.398014 8.624241 11.553191 6.774233 7.442216 38 H 6.749655 10.711087 12.933126 8.175527 8.919133 39 H 7.131001 9.665312 10.030284 5.855443 7.322457 40 H 4.944262 7.272228 8.169477 3.643442 5.425521 41 H 6.614688 4.516275 2.589578 2.253165 3.712016 42 H 8.801219 4.507885 2.599351 5.990561 5.988734 43 H 7.220089 2.560481 4.512051 5.765076 5.336230 44 H 3.959297 2.353803 6.185408 3.368462 2.076573 45 H 3.537544 3.888497 6.726971 2.693564 2.050692 46 H 4.231945 4.700901 5.645201 2.565325 5.155404 47 H 3.497887 4.405765 6.657279 3.906588 5.946634 48 H 4.621270 3.570465 4.938791 3.265675 5.228504 6 7 8 9 10 6 N 0.000000 7 N 2.271572 0.000000 8 N 4.510447 6.465704 0.000000 9 N 9.248932 11.420656 7.631949 0.000000 10 C 1.325943 1.359631 5.812750 10.124709 0.000000 11 C 2.212433 1.325177 5.650834 11.396968 2.089105 12 C 2.441697 3.611417 3.281094 9.926390 3.479335 13 C 3.296231 4.372279 2.984464 10.046840 4.264562 14 C 4.639339 5.859412 2.482458 10.062256 5.727131 15 C 5.721745 6.866026 3.188034 10.400539 6.734849 16 C 4.781391 6.428810 1.306871 8.892599 6.036777 17 C 6.137614 8.062475 2.312722 7.754351 7.454744 18 C 5.337069 7.415227 1.379635 6.859242 6.659655 19 C 8.312381 10.527432 6.478559 1.169578 9.266013 20 C 5.723518 7.948762 2.458417 5.395902 6.989994 21 C 6.757399 8.988920 3.740391 4.831056 7.992136 22 C 7.461628 9.722891 4.881547 3.510445 8.609228 23 C 7.271083 9.528453 5.087761 2.592394 8.331137 24 C 6.321020 8.554197 4.240361 3.515862 7.373515 25 C 5.480214 7.717774 2.857277 4.835945 6.651386 26 C 3.950952 4.229048 4.459410 11.435546 4.532733 27 C 4.275967 4.278200 5.278352 11.719490 4.589403 28 C 5.326026 4.779175 6.626036 13.062118 5.376567 29 C 6.020531 5.217804 7.263582 14.087757 6.048332 30 C 5.796921 5.175204 6.696926 13.863032 6.006744 31 C 4.831353 4.697284 5.350561 12.598761 5.296649 32 H 2.102222 2.151123 6.467842 9.910530 1.081677 33 H 3.240848 2.154147 6.102154 12.304594 3.150256 34 H 3.275294 5.043143 2.050253 8.268645 4.409690 35 H 5.135875 6.083039 3.319814 10.944944 6.148087 36 H 7.011508 8.949729 3.356210 7.706203 8.316580 37 H 7.217423 9.379745 4.089107 5.633652 8.471462 38 H 8.356199 10.597358 5.843445 3.491460 9.481687 39 H 6.481110 8.631364 4.876136 3.501876 7.412828 40 H 4.930036 7.086807 2.500044 5.650843 6.073342 41 H 4.075678 4.383540 5.065453 10.980319 4.411888 42 H 6.951839 5.915222 8.341761 15.113232 6.846788 43 H 6.598081 5.846519 7.432857 14.731866 6.779753 44 H 3.270095 3.986411 3.908908 10.756789 4.135509 45 H 2.529535 4.212103 2.628786 8.993857 3.768230 46 H 5.603332 6.912866 3.010674 9.689249 6.616224 47 H 6.646557 7.864200 3.493206 10.582055 7.718667 48 H 6.034515 6.838308 4.193007 11.367032 6.892246 11 12 13 14 15 11 C 0.000000 12 C 2.530001 0.000000 13 C 3.344961 1.550959 0.000000 14 C 4.745569 2.540018 1.562970 0.000000 15 C 5.833886 3.903569 2.549025 1.528663 0.000000 16 C 5.407544 2.909923 2.521786 1.501327 2.487132 17 C 7.158515 4.689712 4.813156 3.908822 4.693139 18 C 6.649959 4.276753 4.277945 3.669236 4.366553 19 C 10.419042 8.840476 8.952747 8.922011 9.289822 20 C 7.389210 5.245302 5.297490 4.932011 5.498890 21 C 8.465091 6.355612 6.579008 6.152758 6.770638 22 C 9.351227 7.420909 7.644623 7.351238 7.892341 23 C 9.295004 7.557317 7.656480 7.549835 7.964451 24 C 8.329106 6.654991 6.592481 6.599759 6.922340 25 C 7.327113 5.446696 5.326999 5.235956 5.615306 26 C 3.188219 2.509921 1.520614 2.537448 3.037309 27 C 3.584258 3.566794 2.535548 3.639842 3.722142 28 C 4.197643 4.701687 3.807785 4.787902 4.743754 29 C 4.478582 5.064256 4.349918 5.136743 5.198086 30 C 4.164303 4.384692 3.844975 4.422648 4.728153 31 C 3.519959 3.109130 2.555971 3.115513 3.677398 32 H 3.133638 4.465868 5.190922 6.640722 7.583480 33 H 1.081737 2.861875 3.543627 4.789028 5.847386 34 H 4.396692 2.636377 1.924731 2.498851 3.024556 35 H 4.847592 2.777217 2.164594 1.093593 2.149278 36 H 8.065917 5.641359 5.868808 4.944392 5.696991 37 H 8.762807 6.568435 6.893509 6.322338 7.028891 38 H 10.235314 8.316248 8.622562 8.284409 8.859606 39 H 8.530970 7.076478 6.914236 7.074202 7.280118 40 H 6.692734 4.897823 4.569043 4.607056 4.870707 41 H 3.915831 3.809105 2.734350 3.890105 3.856320 42 H 5.299086 6.109278 5.433409 6.189219 6.171502 43 H 4.811642 5.067711 4.692713 5.092572 5.443912 44 H 2.747397 1.091314 2.190806 2.778017 4.218157 45 H 3.321062 1.091766 2.178267 2.768488 4.168039 46 H 6.034196 4.186010 2.778098 2.165694 1.092769 47 H 6.785716 4.702753 3.504457 2.169826 1.091901 48 H 5.800265 4.245952 2.807605 2.171096 1.093172 16 17 18 19 20 16 C 0.000000 17 C 2.431964 0.000000 18 C 2.226905 1.374950 0.000000 19 C 7.731391 6.599832 5.689684 0.000000 20 C 3.590224 2.530755 1.463382 4.226352 0.000000 21 C 4.722281 3.006816 2.498185 3.712385 1.404997 22 C 5.976813 4.387415 3.768180 2.449741 2.425764 23 C 6.324522 5.202197 4.266855 1.422832 2.803520 24 C 5.537783 4.950039 3.761268 2.449246 2.426655 25 C 4.154376 3.775223 2.485896 3.712896 1.404588 26 C 3.860239 6.226756 5.771220 10.365512 6.800420 27 C 4.911751 7.282577 6.640726 10.710920 7.493953 28 C 6.159081 8.559203 7.987457 12.069406 8.875034 29 C 6.579889 8.962004 8.583437 13.055808 9.615973 30 C 5.839704 8.133582 7.936443 12.784179 9.093839 31 C 4.485387 6.764914 6.566130 11.502508 7.740553 32 H 6.851755 8.117965 7.228021 9.145381 7.358908 33 H 5.633199 7.489374 7.135014 11.293416 8.028063 34 H 2.530126 4.329130 3.315684 7.203763 3.921028 35 H 2.110211 4.238296 4.317885 9.791313 5.687417 36 H 3.491157 1.080556 2.218582 6.593110 2.935489 37 H 4.832408 2.701667 2.725422 4.578292 2.164474 38 H 6.865801 5.043465 4.641749 2.674565 3.408947 39 H 6.178606 5.894501 4.631612 2.674546 3.410049 40 H 3.773850 4.057465 2.689686 4.587412 2.154089 41 H 4.963801 7.240396 6.419663 10.015574 7.093374 42 H 7.645559 10.027356 9.663820 14.094156 10.694524 43 H 6.464728 8.653178 8.603312 13.635466 9.831943 44 H 3.230055 4.893735 4.779657 9.653042 5.894837 45 H 2.533978 3.861870 3.400747 7.898138 4.295241 46 H 2.774723 4.829816 4.219026 8.615570 5.118893 47 H 2.707321 4.520488 4.426101 9.463731 5.609148 48 H 3.440287 5.722708 5.420187 10.271401 6.545883 21 22 23 24 25 21 C 0.000000 22 C 1.383111 0.000000 23 C 2.412428 1.405371 0.000000 24 C 2.791629 2.431100 1.403800 0.000000 25 C 2.417306 2.791066 2.411991 1.384496 0.000000 26 C 8.095652 9.148355 9.101931 7.976442 6.750589 27 C 8.848551 9.777822 9.539883 8.301779 7.193649 28 C 10.226903 11.164277 10.915441 9.663504 8.572852 29 C 10.923164 11.957852 11.840605 10.651164 9.482728 30 C 10.331729 11.458686 11.500329 10.408249 9.158941 31 C 8.959995 10.104151 10.195161 9.147932 7.871453 32 H 8.293856 8.751003 8.349616 7.417937 6.882210 33 H 9.110015 10.088072 10.114664 9.155683 8.071316 34 H 5.293680 6.171185 5.967020 4.792904 3.603960 35 H 6.796842 8.066879 8.395978 7.533905 6.157159 36 H 2.892989 4.220256 5.267886 5.299193 4.309282 37 H 1.085091 2.130744 3.390609 3.876638 3.406065 38 H 2.145248 1.084591 2.161526 3.413567 3.875642 39 H 3.876467 3.414077 2.160348 1.084848 2.146921 40 H 3.399664 3.875490 3.395443 2.140916 1.084452 41 H 8.471379 9.288299 8.915235 7.619207 6.610059 42 H 12.005520 13.033607 12.894720 11.688390 10.537801 43 H 11.015783 12.193824 12.323963 11.284905 10.005363 44 H 6.903108 8.054341 8.337760 7.529917 6.286272 45 H 5.331007 6.394514 6.603001 5.803034 4.608707 46 H 6.453319 7.447700 7.352883 6.219607 4.993662 47 H 6.769886 7.933085 8.124607 7.193787 5.889575 48 H 7.836671 8.945833 8.967354 7.870759 6.588918 26 27 28 29 30 26 C 0.000000 27 C 1.396323 0.000000 28 C 2.409387 1.386582 0.000000 29 C 2.829709 2.431922 1.386809 0.000000 30 C 2.447003 2.788896 2.382383 1.390571 0.000000 31 C 1.396058 2.380201 2.721390 2.395028 1.385711 32 H 5.496829 5.403035 6.151784 6.916164 6.992118 33 H 3.045638 3.563826 3.925518 3.875035 3.395212 34 H 3.192425 3.614027 4.999947 5.881020 5.634273 35 H 2.722588 4.006728 4.953234 5.000368 4.040712 36 H 7.271557 8.352850 9.620721 9.984892 9.106629 37 H 8.403330 9.288826 10.644630 11.223793 10.511724 38 H 10.135817 10.810495 12.195780 12.955481 12.408435 39 H 8.195871 8.341044 9.661316 10.746653 10.642738 40 H 5.910686 6.236820 7.603213 8.571901 8.344212 41 H 2.149782 1.082627 2.147131 3.406218 3.871390 42 H 3.913288 3.407957 2.149355 1.083779 2.163501 43 H 3.413722 3.872152 3.379750 2.163235 1.083784 44 H 2.778754 4.023513 4.964287 5.025812 4.096032 45 H 3.458049 4.458193 5.681883 6.121758 5.440106 46 H 3.399030 3.772144 4.891519 5.604039 5.358251 47 H 4.031570 4.772415 5.710396 6.042092 5.472934 48 H 2.701689 3.215682 3.997488 4.353172 3.979663 31 32 33 34 35 31 C 0.000000 32 H 6.328846 0.000000 33 H 2.939761 4.166221 0.000000 34 H 4.429736 5.045730 4.963882 0.000000 35 H 2.769939 7.138129 4.668800 3.513175 0.000000 36 H 7.744637 8.940969 8.392093 5.374159 5.178255 37 H 9.127160 8.849293 9.323638 5.854167 6.814051 38 H 11.042196 9.596446 10.963986 7.214454 8.937802 39 H 9.450486 7.344919 9.404866 5.026664 8.071187 40 H 7.108465 6.347073 7.424733 2.726154 5.612489 41 H 3.369930 5.076211 4.168861 3.181312 4.504202 42 H 3.388891 7.661151 4.635278 6.935603 6.005929 43 H 2.136982 7.784801 3.893257 6.553929 4.510508 44 H 2.855003 5.171900 2.708251 3.609397 2.569651 45 H 4.124727 4.617524 3.805881 2.496743 3.144152 46 H 4.338867 7.353373 6.215703 2.570189 3.059368 47 H 4.465306 8.571434 6.751706 3.862254 2.508974 48 H 3.164315 7.772076 5.671040 3.666470 2.474959 36 37 38 39 40 36 H 0.000000 37 H 2.227906 0.000000 38 H 4.665315 2.454078 0.000000 39 H 6.321929 4.961460 4.309808 0.000000 40 H 4.797033 4.303514 4.960075 2.470171 0.000000 41 H 8.317716 9.023513 10.345413 7.550693 5.599045 42 H 11.044270 12.306402 14.034575 11.748774 9.610467 43 H 9.569916 11.108270 13.108012 11.576227 9.240287 44 H 5.766608 6.957536 8.885573 8.030915 5.817841 45 H 4.769402 5.533760 7.262355 6.322953 4.219022 46 H 5.847514 6.867312 8.460152 6.465280 4.150629 47 H 5.418511 6.922341 8.841631 7.636848 5.276103 48 H 6.723295 8.099217 9.925219 8.151233 5.772997 41 42 43 44 45 41 H 0.000000 42 H 4.290812 0.000000 43 H 4.954748 2.520963 0.000000 44 H 4.503475 6.024391 4.573443 0.000000 45 H 4.522254 7.177317 6.101301 1.769365 0.000000 46 H 3.593949 6.573421 6.191200 4.739177 4.337279 47 H 4.933332 6.967389 6.055550 4.890170 4.838782 48 H 3.533711 5.259720 4.693317 4.464453 4.747825 46 47 48 46 H 0.000000 47 H 1.773318 0.000000 48 H 1.773131 1.769149 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): 0.2403578 0.0717938 0.0643679 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 3124.0256260261 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-28393.chk" B after Tr= 0.003131 0.005613 -0.000263 Rot= 1.000000 0.000168 0.000382 0.000025 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1626. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2246 850. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3455. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2246 850. Error on total polarization charges = 0.00903 SCF Done: E(RM06L) = -1795.28632975 A.U. after 11 cycles NFock= 11 Conv=0.83D-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 -0.000201874 0.000544203 -0.000475876 2 9 -0.000280837 0.001080994 0.000223406 3 9 -0.000888793 0.000211003 0.000505850 4 8 -0.000924204 -0.000800902 0.001893003 5 7 0.001433572 -0.000533886 0.001333768 6 7 -0.000298915 -0.001876573 0.001196544 7 7 -0.000990525 0.000689090 -0.000858810 8 7 -0.000036521 -0.000226676 -0.001261089 9 7 -0.000309096 0.000377953 -0.000685364 10 6 -0.003300788 0.000166256 -0.001431684 11 6 0.002418070 0.001133288 0.000377857 12 6 0.001909358 0.000224258 -0.000385993 13 6 -0.000943893 0.000310901 0.000247920 14 6 0.000088170 0.000060450 0.000506040 15 6 0.000293417 0.000045324 0.000288358 16 6 -0.000282100 -0.000832958 0.000240505 17 6 -0.000021670 -0.000032762 -0.000201254 18 6 0.000856997 -0.000300363 -0.000274812 19 6 0.000629824 -0.000793891 0.001505333 20 6 0.000404278 -0.000118392 0.000115951 21 6 0.000588879 -0.000167090 -0.000862636 22 6 0.000633069 -0.000072486 -0.000764249 23 6 0.000111390 0.000112425 -0.000233807 24 6 -0.000905160 0.000161031 0.000690499 25 6 -0.000777985 0.000264418 0.000156633 26 6 -0.000169854 -0.001177298 -0.000536115 27 6 -0.000066494 -0.000052112 0.000386035 28 6 0.000822429 0.000007431 -0.000417260 29 6 0.000190130 -0.000123497 -0.000076287 30 6 0.000043462 -0.000123368 0.000188223 31 6 0.000099232 -0.000183092 -0.000122464 32 1 -0.000313053 -0.000071771 -0.000117051 33 1 0.000178230 0.000178248 -0.000344490 34 1 0.000423190 0.001151115 -0.000189217 35 1 0.000134829 -0.000096562 0.000061329 36 1 0.000110174 0.000009967 -0.000068733 37 1 -0.000255576 0.000164787 -0.000037350 38 1 0.000310792 -0.000130749 0.000095817 39 1 0.000006521 -0.000032399 0.000291340 40 1 -0.000256335 0.000179838 -0.000030167 41 1 0.000070256 0.000036014 0.000096886 42 1 0.000099108 -0.000044808 0.000036507 43 1 -0.000169445 0.000051012 0.000057749 44 1 -0.000584915 0.000565336 -0.000680846 45 1 0.000353510 0.000104400 -0.000185208 46 1 -0.000274913 0.000017737 -0.000235555 47 1 -0.000230492 -0.000181446 -0.000015715 48 1 0.000274550 0.000125600 -0.000003519 ------------------------------------------------------------------- Cartesian Forces: Max 0.003300788 RMS 0.000664672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002824139 RMS 0.000599500 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= 2.06D-04 DEPred=-2.38D-04 R=-8.66D-01 Trust test=-8.66D-01 RLast= 2.43D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Eigenvalues --- 0.00200 0.00384 0.00418 0.00589 0.00791 Eigenvalues --- 0.01039 0.01223 0.01275 0.01421 0.01516 Eigenvalues --- 0.01679 0.01703 0.01758 0.01804 0.01828 Eigenvalues --- 0.01975 0.02047 0.02049 0.02124 0.02132 Eigenvalues --- 0.02155 0.02169 0.02173 0.02174 0.02193 Eigenvalues --- 0.02199 0.02208 0.02217 0.02230 0.02235 Eigenvalues --- 0.02244 0.02254 0.02257 0.02319 0.02338 Eigenvalues --- 0.02426 0.02473 0.02516 0.04213 0.04427 Eigenvalues --- 0.04855 0.05332 0.05412 0.05588 0.05625 Eigenvalues --- 0.05857 0.06492 0.07265 0.09490 0.12531 Eigenvalues --- 0.15092 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 0.16059 0.16401 Eigenvalues --- 0.17327 0.17772 0.19151 0.21821 0.22032 Eigenvalues --- 0.22371 0.22752 0.23310 0.23502 0.23725 Eigenvalues --- 0.23768 0.24343 0.24609 0.24911 0.24980 Eigenvalues --- 0.24993 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.26299 0.27532 0.28193 0.29187 0.29550 Eigenvalues --- 0.30162 0.31922 0.33569 0.33910 0.34434 Eigenvalues --- 0.34437 0.34485 0.34536 0.34638 0.34981 Eigenvalues --- 0.35259 0.35393 0.35404 0.35439 0.35493 Eigenvalues --- 0.35533 0.35674 0.35694 0.35926 0.36050 Eigenvalues --- 0.36612 0.38392 0.41421 0.41751 0.42286 Eigenvalues --- 0.42974 0.43028 0.43873 0.45142 0.45574 Eigenvalues --- 0.46398 0.46662 0.46700 0.46930 0.47160 Eigenvalues --- 0.47672 0.48023 0.48493 0.48666 0.51016 Eigenvalues --- 0.52123 0.52964 0.53541 0.55286 0.58447 Eigenvalues --- 0.62115 0.63779 1.22232 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-6.73180194D-04. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.37239 0.34109 0.28652 Iteration 1 RMS(Cart)= 0.09944076 RMS(Int)= 0.00097438 Iteration 2 RMS(Cart)= 0.00284959 RMS(Int)= 0.00000419 Iteration 3 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000416 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29693 -0.00053 0.00207 -0.00411 -0.00204 3.29489 R2 3.23429 0.00062 0.00191 -0.00208 -0.00017 3.23412 R3 2.56739 0.00059 0.00212 -0.00276 -0.00064 2.56675 R4 2.54851 -0.00104 -0.00493 0.00682 0.00190 2.55041 R5 2.66505 -0.00038 -0.00408 0.00580 0.00172 2.66677 R6 1.84137 -0.00076 -0.00244 0.00346 0.00102 1.84239 R7 2.57064 -0.00164 -0.00109 0.00017 -0.00092 2.56973 R8 2.54766 0.00139 0.00315 -0.00350 -0.00035 2.54732 R9 2.73718 -0.00091 -0.00462 0.00629 0.00166 2.73884 R10 2.50567 -0.00002 -0.00018 0.00023 0.00005 2.50572 R11 2.56933 -0.00017 -0.00066 0.00082 0.00016 2.56949 R12 2.50422 -0.00282 -0.00427 0.00429 0.00002 2.50424 R13 2.46963 -0.00059 -0.00144 0.00213 0.00069 2.47032 R14 2.60713 -0.00059 -0.00106 0.00126 0.00020 2.60733 R15 2.21018 -0.00079 -0.00084 0.00101 0.00017 2.21035 R16 2.04407 -0.00034 -0.00038 0.00008 -0.00030 2.04377 R17 2.04419 0.00016 0.00071 -0.00092 -0.00021 2.04398 R18 2.93089 -0.00028 -0.00065 0.00086 0.00022 2.93110 R19 2.06228 0.00089 0.00155 -0.00132 0.00023 2.06251 R20 2.06314 -0.00022 0.00089 -0.00157 -0.00068 2.06245 R21 2.95359 -0.00039 -0.00024 0.00085 0.00061 2.95420 R22 2.87354 -0.00044 0.00022 -0.00169 -0.00147 2.87207 R23 2.88875 -0.00002 -0.00003 0.00007 0.00004 2.88879 R24 2.83710 -0.00151 -0.00168 0.00177 0.00009 2.83719 R25 2.06659 -0.00018 0.00093 -0.00137 -0.00044 2.06615 R26 2.06503 -0.00027 -0.00044 0.00038 -0.00006 2.06497 R27 2.06339 0.00029 0.00062 -0.00055 0.00007 2.06347 R28 2.06580 0.00004 0.00005 -0.00008 -0.00003 2.06576 R29 2.59828 0.00055 0.00020 -0.00008 0.00012 2.59839 R30 2.04195 -0.00012 -0.00004 -0.00011 -0.00015 2.04180 R31 2.76539 0.00029 0.00023 0.00006 0.00029 2.76568 R32 2.68876 0.00090 0.00191 -0.00198 -0.00006 2.68870 R33 2.65506 -0.00067 -0.00142 0.00150 0.00008 2.65514 R34 2.65429 -0.00109 -0.00165 0.00149 -0.00016 2.65412 R35 2.61370 0.00048 0.00022 0.00013 0.00035 2.61405 R36 2.05052 0.00027 0.00095 -0.00114 -0.00019 2.05034 R37 2.65577 -0.00091 -0.00126 0.00102 -0.00025 2.65552 R38 2.04958 0.00003 0.00037 -0.00055 -0.00017 2.04941 R39 2.65280 -0.00061 -0.00113 0.00111 -0.00002 2.65277 R40 2.61632 0.00055 0.00036 -0.00001 0.00035 2.61667 R41 2.05007 -0.00008 0.00019 -0.00042 -0.00023 2.04984 R42 2.04932 -0.00001 0.00019 -0.00033 -0.00014 2.04918 R43 2.63867 -0.00033 -0.00046 0.00020 -0.00026 2.63841 R44 2.63817 0.00050 0.00012 0.00008 0.00020 2.63837 R45 2.62026 -0.00014 0.00049 -0.00094 -0.00045 2.61981 R46 2.04587 0.00007 -0.00006 0.00022 0.00016 2.04603 R47 2.62069 -0.00023 0.00044 -0.00085 -0.00041 2.62028 R48 2.62780 0.00020 0.00007 0.00016 0.00023 2.62803 R49 2.04805 -0.00004 0.00008 -0.00018 -0.00010 2.04795 R50 2.61862 -0.00014 -0.00032 0.00039 0.00007 2.61869 R51 2.04805 0.00014 0.00037 -0.00041 -0.00003 2.04802 A1 1.56097 -0.00092 -0.00150 0.00141 -0.00009 1.56089 A2 1.85332 -0.00022 0.00492 -0.00759 -0.00267 1.85065 A3 1.91185 0.00101 0.00055 0.00139 0.00195 1.91380 A4 2.10704 -0.00063 -0.00489 0.00602 0.00114 2.10818 A5 2.26058 -0.00038 0.00386 -0.00659 -0.00272 2.25785 A6 1.78176 -0.00243 -0.00283 -0.00067 -0.00350 1.77827 A7 1.78320 -0.00149 -0.00116 -0.00199 -0.00314 1.78006 A8 1.95386 -0.00009 0.00091 -0.00085 0.00006 1.95393 A9 2.01619 0.00250 0.00309 0.00093 0.00402 2.02020 A10 2.11747 -0.00130 -0.00135 -0.00091 -0.00226 2.11522 A11 2.14949 -0.00121 -0.00173 -0.00004 -0.00176 2.14772 A12 1.93173 0.00039 0.00032 0.00035 0.00067 1.93240 A13 2.13966 0.00017 0.00016 0.00054 0.00070 2.14036 A14 2.21164 -0.00056 -0.00041 -0.00102 -0.00142 2.21022 A15 1.95604 0.00083 -0.00106 0.00396 0.00290 1.95894 A16 1.90037 -0.00030 0.00374 -0.00654 -0.00280 1.89757 A17 1.86442 -0.00037 -0.00274 0.00244 -0.00030 1.86412 A18 1.93417 -0.00040 -0.00299 0.00411 0.00112 1.93529 A19 1.91645 -0.00013 0.00133 -0.00287 -0.00154 1.91491 A20 1.88998 0.00037 0.00187 -0.00137 0.00049 1.89047 A21 1.91608 -0.00063 0.00117 -0.00325 -0.00208 1.91400 A22 1.92863 -0.00087 -0.00289 0.00488 0.00200 1.93062 A23 1.86530 0.00084 -0.00037 -0.00074 -0.00111 1.86418 A24 1.90785 0.00171 0.00294 -0.00027 0.00268 1.91053 A25 1.91281 -0.00076 -0.00231 0.00334 0.00103 1.91384 A26 1.93282 -0.00034 0.00135 -0.00397 -0.00263 1.93020 A27 1.93852 0.00039 -0.00206 0.00213 0.00008 1.93861 A28 1.93291 -0.00032 -0.00297 0.00627 0.00331 1.93623 A29 1.88196 -0.00004 0.00187 -0.00327 -0.00141 1.88055 A30 1.92570 -0.00082 -0.00138 -0.00095 -0.00231 1.92338 A31 1.90181 -0.00018 0.00205 -0.00402 -0.00197 1.89984 A32 1.88123 0.00101 0.00279 -0.00048 0.00231 1.88353 A33 1.92516 0.00034 -0.00210 0.00370 0.00160 1.92675 A34 1.93179 0.00010 0.00230 -0.00284 -0.00054 1.93124 A35 1.93222 -0.00027 -0.00050 -0.00005 -0.00054 1.93168 A36 1.89415 -0.00015 0.00090 -0.00141 -0.00051 1.89364 A37 1.89224 -0.00014 -0.00151 0.00159 0.00009 1.89233 A38 1.88712 0.00011 0.00091 -0.00103 -0.00012 1.88700 A39 1.98562 0.00106 0.00045 -0.00005 0.00039 1.98602 A40 2.13133 0.00175 -0.00093 0.00299 0.00204 2.13337 A41 2.16617 -0.00281 0.00051 -0.00309 -0.00259 2.16358 A42 1.93124 0.00050 0.00068 -0.00004 0.00065 1.93188 A43 2.10290 -0.00019 0.00127 -0.00227 -0.00100 2.10190 A44 2.24890 -0.00031 -0.00197 0.00234 0.00037 2.24926 A45 1.99305 -0.00056 -0.00055 -0.00049 -0.00104 1.99202 A46 2.08869 0.00026 -0.00033 0.00124 0.00091 2.08960 A47 2.20139 0.00030 0.00088 -0.00076 0.00012 2.20151 A48 2.11399 0.00036 0.00118 -0.00124 -0.00006 2.11393 A49 2.09717 0.00012 -0.00005 0.00048 0.00042 2.09759 A50 2.07202 -0.00048 -0.00113 0.00077 -0.00036 2.07166 A51 2.11053 0.00030 0.00067 -0.00047 0.00020 2.11073 A52 2.09779 -0.00030 -0.00171 0.00189 0.00018 2.09797 A53 2.07483 0.00001 0.00102 -0.00140 -0.00037 2.07445 A54 2.09082 0.00038 0.00150 -0.00157 -0.00007 2.09075 A55 2.09927 0.00016 0.00159 -0.00181 -0.00023 2.09904 A56 2.09308 -0.00054 -0.00309 0.00339 0.00030 2.09338 A57 2.09500 0.00023 0.00096 -0.00090 0.00005 2.09506 A58 2.09623 0.00064 0.00222 -0.00237 -0.00015 2.09607 A59 2.09196 -0.00087 -0.00318 0.00328 0.00010 2.09205 A60 2.09044 0.00060 0.00249 -0.00269 -0.00020 2.09024 A61 2.09312 -0.00059 -0.00314 0.00344 0.00030 2.09342 A62 2.09962 -0.00001 0.00065 -0.00075 -0.00010 2.09952 A63 2.11060 0.00007 -0.00036 0.00069 0.00033 2.11093 A64 2.08230 -0.00035 -0.00212 0.00243 0.00031 2.08261 A65 2.09026 0.00028 0.00249 -0.00313 -0.00064 2.08962 A66 2.10633 -0.00111 -0.00152 0.00035 -0.00115 2.10518 A67 2.13538 0.00089 0.00046 0.00038 0.00085 2.13623 A68 2.04108 0.00021 0.00084 -0.00059 0.00026 2.04134 A69 2.09341 0.00001 0.00040 -0.00083 -0.00043 2.09298 A70 2.08984 -0.00005 -0.00165 0.00237 0.00073 2.09057 A71 2.09992 0.00004 0.00122 -0.00151 -0.00029 2.09963 A72 2.06898 0.00009 0.00187 -0.00270 -0.00083 2.06815 A73 2.07555 -0.00011 -0.00028 0.00027 -0.00001 2.07554 A74 2.13865 0.00001 -0.00159 0.00243 0.00084 2.13949 A75 2.06187 0.00004 0.00122 -0.00179 -0.00057 2.06130 A76 2.10168 -0.00013 -0.00242 0.00341 0.00099 2.10266 A77 2.11964 0.00009 0.00120 -0.00162 -0.00042 2.11922 A78 2.08107 0.00010 -0.00010 0.00030 0.00020 2.08127 A79 2.11918 0.00008 0.00139 -0.00189 -0.00049 2.11869 A80 2.08294 -0.00017 -0.00130 0.00158 0.00028 2.08322 A81 2.07941 0.00087 0.00161 -0.00135 0.00026 2.07967 A82 2.05343 -0.00050 -0.00085 0.00083 -0.00003 2.05340 A83 2.15027 -0.00037 -0.00077 0.00047 -0.00030 2.14997 A84 3.13476 0.00057 0.00476 -0.00017 0.00459 3.13935 A85 3.14477 -0.00017 -0.00233 0.00334 0.00101 3.14579 D1 0.00187 -0.00002 -0.00226 0.00480 0.00253 0.00441 D2 3.13223 -0.00021 0.00218 -0.00989 -0.00773 3.12450 D3 0.00243 0.00004 0.00181 -0.00309 -0.00127 0.00116 D4 -3.12226 -0.00002 0.00257 -0.00466 -0.00209 -3.12435 D5 1.22514 0.00007 -0.04697 0.06226 0.01529 1.24042 D6 -0.88052 -0.00110 -0.04955 0.06157 0.01202 -0.86849 D7 -2.98481 -0.00069 -0.04931 0.06405 0.01475 -2.97007 D8 0.00793 0.00008 0.00217 -0.00245 -0.00027 0.00765 D9 3.06542 0.00008 -0.00271 0.00653 0.00381 3.06923 D10 -0.01000 -0.00011 -0.00223 0.00182 -0.00041 -0.01040 D11 -3.13376 -0.00012 -0.00723 0.00970 0.00247 -3.13129 D12 -3.05785 -0.00010 0.00385 -0.00905 -0.00521 -3.06306 D13 0.10157 -0.00012 -0.00116 -0.00117 -0.00234 0.09924 D14 -1.57057 -0.00001 -0.01026 0.01883 0.00857 -1.56200 D15 2.56655 0.00015 -0.00839 0.01556 0.00717 2.57373 D16 0.52911 0.00007 -0.01102 0.01920 0.00818 0.53730 D17 1.46823 0.00006 -0.01658 0.03043 0.01385 1.48207 D18 -0.67784 0.00022 -0.01471 0.02716 0.01245 -0.66539 D19 -2.71528 0.00014 -0.01734 0.03081 0.01346 -2.70182 D20 -0.00363 -0.00005 -0.00156 0.00242 0.00086 -0.00277 D21 3.12866 0.00001 -0.00055 0.00108 0.00054 3.12920 D22 -0.00206 -0.00001 0.00030 -0.00139 -0.00108 -0.00314 D23 -3.13417 -0.00006 -0.00074 -0.00001 -0.00075 -3.13492 D24 0.00714 0.00005 0.00115 -0.00032 0.00083 0.00797 D25 3.13000 0.00008 0.00641 -0.00858 -0.00216 3.12784 D26 -0.00564 -0.00000 0.00204 -0.00508 -0.00305 -0.00868 D27 -3.13573 0.00016 -0.00250 0.00990 0.00739 -3.12835 D28 0.00766 0.00003 -0.00060 0.00265 0.00205 0.00970 D29 3.13899 0.00005 -0.00014 0.00183 0.00169 3.14068 D30 1.00053 0.00023 -0.03335 0.03342 0.00007 1.00060 D31 3.11870 -0.00015 -0.03430 0.03723 0.00293 3.12163 D32 -1.04318 0.00003 -0.03223 0.03426 0.00203 -1.04115 D33 3.12738 0.00014 -0.03142 0.03072 -0.00069 3.12668 D34 -1.03764 -0.00025 -0.03236 0.03453 0.00216 -1.03547 D35 1.08366 -0.00006 -0.03030 0.03156 0.00127 1.08493 D36 -1.06861 0.00026 -0.03013 0.02976 -0.00037 -1.06899 D37 1.04956 -0.00012 -0.03108 0.03357 0.00249 1.05205 D38 -3.11233 0.00006 -0.02901 0.03060 0.00159 -3.11074 D39 -0.96893 -0.00074 -0.03156 -0.04168 -0.07324 -1.04217 D40 1.17725 -0.00174 -0.03683 -0.03698 -0.07381 1.10345 D41 -3.05154 -0.00072 -0.03402 -0.03598 -0.07000 -3.12154 D42 -3.07949 -0.00052 -0.03309 -0.04056 -0.07366 3.13004 D43 -0.93331 -0.00152 -0.03836 -0.03586 -0.07423 -1.00753 D44 1.12108 -0.00050 -0.03555 -0.03486 -0.07042 1.05066 D45 1.09454 -0.00047 -0.03299 -0.04202 -0.07501 1.01953 D46 -3.04246 -0.00147 -0.03826 -0.03732 -0.07558 -3.11804 D47 -0.98807 -0.00045 -0.03545 -0.03632 -0.07177 -1.05984 D48 -0.04252 0.00026 0.00396 0.00930 0.01326 -0.02926 D49 3.12994 0.00053 0.01107 0.00363 0.01470 -3.13855 D50 2.03283 -0.00042 0.00390 0.00681 0.01070 2.04354 D51 -1.07789 -0.00014 0.01100 0.00114 0.01214 -1.06575 D52 -2.14414 0.00100 0.00691 0.00612 0.01303 -2.13111 D53 1.02832 0.00128 0.01402 0.00044 0.01447 1.04279 D54 1.02211 -0.00028 -0.00684 0.01336 0.00651 1.02863 D55 3.11860 -0.00018 -0.00560 0.01217 0.00657 3.12517 D56 -1.07228 -0.00015 -0.00329 0.00900 0.00571 -1.06656 D57 -1.12822 0.00043 -0.00068 0.00453 0.00385 -1.12437 D58 0.96827 0.00053 0.00056 0.00334 0.00391 0.97218 D59 3.06058 0.00056 0.00288 0.00017 0.00305 3.06363 D60 3.09281 -0.00021 -0.00450 0.00810 0.00360 3.09640 D61 -1.09389 -0.00010 -0.00326 0.00691 0.00365 -1.09024 D62 0.99842 -0.00008 -0.00095 0.00374 0.00279 1.00121 D63 2.34043 0.00003 -0.00376 -0.00343 -0.00719 2.33324 D64 -0.81359 -0.00015 0.00115 -0.01964 -0.01849 -0.83207 D65 -1.78916 -0.00027 -0.00937 0.00297 -0.00640 -1.79556 D66 1.34001 -0.00045 -0.00447 -0.01324 -0.01770 1.32231 D67 0.28559 -0.00035 -0.00600 -0.00272 -0.00873 0.27686 D68 -2.86843 -0.00053 -0.00110 -0.01893 -0.02003 -2.88846 D69 -0.00614 -0.00005 -0.00110 0.00098 -0.00012 -0.00626 D70 -3.13670 -0.00007 -0.00160 0.00186 0.00026 -3.13644 D71 3.11675 0.00002 -0.00190 0.00267 0.00077 3.11752 D72 -0.01380 -0.00001 -0.00239 0.00354 0.00115 -0.01266 D73 3.00149 0.00004 -0.00618 0.01060 0.00443 3.00591 D74 -0.14291 0.00006 -0.00620 0.01080 0.00460 -0.13830 D75 -0.15170 0.00007 -0.00566 0.00968 0.00402 -0.14768 D76 2.98709 0.00008 -0.00568 0.00987 0.00420 2.99129 D77 3.13455 0.00001 -0.00124 0.00207 0.00082 3.13537 D78 -0.01646 -0.00002 -0.00331 0.00461 0.00130 -0.01517 D79 -0.00428 -0.00000 -0.00122 0.00187 0.00065 -0.00363 D80 3.12789 -0.00003 -0.00329 0.00442 0.00112 3.12901 D81 -3.13591 -0.00001 0.00112 -0.00181 -0.00068 -3.13659 D82 -0.00180 0.00003 0.00170 -0.00232 -0.00062 -0.00242 D83 0.00295 0.00001 0.00111 -0.00162 -0.00051 0.00244 D84 3.13706 0.00004 0.00168 -0.00213 -0.00045 3.13661 D85 0.00278 -0.00000 0.00022 -0.00042 -0.00021 0.00258 D86 3.13940 -0.00001 -0.00029 0.00012 -0.00016 3.13924 D87 -3.12951 0.00002 0.00228 -0.00295 -0.00067 -3.13019 D88 0.00711 0.00002 0.00177 -0.00240 -0.00063 0.00648 D89 3.14011 0.00000 0.00100 -0.00155 -0.00055 3.13956 D90 0.00010 0.00001 0.00092 -0.00131 -0.00039 -0.00028 D91 0.00347 0.00001 0.00148 -0.00208 -0.00059 0.00288 D92 -3.13653 0.00002 0.00141 -0.00184 -0.00043 -3.13696 D93 -3.14142 0.00000 -0.00111 0.00180 0.00069 -3.14073 D94 0.00292 -0.00002 -0.00174 0.00231 0.00057 0.00349 D95 -0.00141 -0.00001 -0.00104 0.00156 0.00052 -0.00089 D96 -3.14026 -0.00003 -0.00166 0.00207 0.00041 -3.13985 D97 -0.00014 -0.00000 0.00001 -0.00008 -0.00007 -0.00021 D98 -3.13422 -0.00004 -0.00055 0.00041 -0.00014 -3.13436 D99 3.13870 0.00002 0.00064 -0.00059 0.00005 3.13874 D100 0.00462 -0.00001 0.00008 -0.00010 -0.00002 0.00460 D101 -3.10808 0.00007 0.00400 -0.00390 0.00010 -3.10798 D102 0.02803 0.00009 -0.00007 0.00184 0.00176 0.02979 D103 0.00425 -0.00018 -0.00274 0.00149 -0.00125 0.00301 D104 3.14037 -0.00016 -0.00681 0.00723 0.00041 3.14078 D105 -0.02159 0.00034 -0.00352 0.00910 0.00559 -0.01600 D106 3.10681 -0.00011 -0.00454 0.00488 0.00034 3.10716 D107 -3.13340 0.00063 0.00339 0.00361 0.00700 -3.12640 D108 -0.00500 0.00019 0.00237 -0.00061 0.00175 -0.00324 D109 3.13825 0.00008 0.00155 -0.00108 0.00047 3.13871 D110 -0.00048 0.00004 0.00132 -0.00153 -0.00021 -0.00069 D111 0.00217 0.00007 0.00567 -0.00686 -0.00120 0.00097 D112 -3.13656 0.00003 0.00544 -0.00732 -0.00188 -3.13844 D113 -3.14154 0.00006 0.00043 0.00013 0.00056 -3.14098 D114 0.00123 -0.00007 -0.00127 0.00087 -0.00040 0.00083 D115 -0.00282 0.00010 0.00066 0.00058 0.00124 -0.00158 D116 3.13995 -0.00002 -0.00104 0.00132 0.00028 3.14023 D117 0.00216 -0.00010 -0.00109 0.00034 -0.00075 0.00140 D118 -3.14124 -0.00020 -0.00103 -0.00133 -0.00236 3.13959 D119 -3.14063 0.00003 0.00064 -0.00042 0.00021 -3.14041 D120 -0.00084 -0.00008 0.00069 -0.00208 -0.00139 -0.00223 D121 3.13038 -0.00048 -0.00144 -0.00449 -0.00593 3.12445 D122 0.00180 -0.00005 -0.00045 -0.00031 -0.00076 0.00104 D123 -0.00945 -0.00038 -0.00150 -0.00285 -0.00435 -0.01380 D124 -3.13803 0.00005 -0.00051 0.00133 0.00082 -3.13721 Item Value Threshold Converged? Maximum Force 0.002824 0.000002 NO RMS Force 0.000600 0.000001 NO Maximum Displacement 0.390862 0.000006 NO RMS Displacement 0.099793 0.000004 NO Predicted change in Energy=-3.473636D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.935837 8.020371 6.721657 2 9 0 -1.993769 10.808709 2.877443 3 9 0 2.372355 9.464597 -0.054987 4 8 0 1.127622 8.406664 4.449903 5 7 0 1.135842 11.226711 5.012272 6 7 0 2.234952 10.983318 5.775084 7 7 0 2.643902 12.653439 4.286130 8 7 0 -0.466941 7.348797 6.518288 9 7 0 3.664587 4.111899 12.060102 10 6 0 3.100517 11.866533 5.296631 11 6 0 1.403324 12.213232 4.133475 12 6 0 -0.052485 10.406930 5.140355 13 6 0 -0.024275 9.179982 4.191865 14 6 0 -1.317912 8.328137 4.403413 15 6 0 -1.335784 7.115437 3.472869 16 6 0 -1.441686 7.886529 5.833024 17 6 0 -2.171210 7.314491 8.080347 18 6 0 -0.857088 7.021992 7.800732 19 6 0 2.895494 4.611518 11.334153 20 6 0 0.104007 6.406711 8.717064 21 6 0 -0.208643 6.209978 10.072674 22 6 0 0.699896 5.621382 10.933849 23 6 0 1.956072 5.215207 10.452449 24 6 0 2.282534 5.408265 9.100869 25 6 0 1.363420 5.997407 8.249116 26 6 0 0.076096 9.650519 2.750192 27 6 0 1.188124 9.324358 1.971510 28 6 0 1.283443 9.794607 0.670847 29 6 0 0.306986 10.590196 0.091013 30 6 0 -0.807498 10.920523 0.854453 31 6 0 -0.901483 10.449633 2.154350 32 1 0 4.099533 11.948429 5.702761 33 1 0 0.669865 12.581526 3.428980 34 1 0 0.978679 7.981960 5.314758 35 1 0 -2.176992 8.963673 4.172080 36 1 0 -2.725221 7.141894 8.991779 37 1 0 -1.169972 6.527558 10.462799 38 1 0 0.448025 5.476751 11.978732 39 1 0 3.251218 5.093743 8.727555 40 1 0 1.613634 6.140127 7.203697 41 1 0 1.974302 8.707579 2.388368 42 1 0 0.417151 10.940067 -0.928750 43 1 0 -1.601666 11.540544 0.455181 44 1 0 -0.929002 11.027935 4.947218 45 1 0 -0.092902 10.069662 6.177552 46 1 0 -0.461124 6.485305 3.651687 47 1 0 -2.233795 6.516550 3.637930 48 1 0 -1.325652 7.431638 2.426495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.841518 0.000000 3 F 8.728436 5.428519 0.000000 4 O 4.671380 4.240935 4.791932 0.000000 5 N 5.457214 3.811388 5.505553 2.875586 0.000000 6 N 6.034245 5.129219 6.026202 3.101843 1.359840 7 N 7.650529 5.186079 5.393305 4.512319 2.199336 8 N 2.566675 5.249566 7.466334 2.817788 4.458163 9 N 9.345627 12.695884 13.307765 9.099249 10.328940 10 C 7.298030 5.737875 5.910949 4.071849 2.085709 11 C 6.565599 3.884654 5.102668 3.829634 1.347981 12 C 4.063238 3.008451 5.810285 2.422900 1.449333 13 C 4.027622 2.873911 4.884730 1.411195 2.491593 14 C 2.843704 2.989750 5.898046 2.447236 3.846212 15 C 3.732786 3.798385 5.631573 2.947919 5.037982 16 C 1.743579 4.192778 7.190680 2.963935 4.298151 17 C 1.711421 6.269868 9.562980 5.025461 5.971192 18 C 2.546048 6.314273 8.837869 4.133333 5.424660 19 C 8.179231 11.568319 12.391067 8.057382 9.317904 20 C 3.978216 7.607853 9.562685 4.822475 6.166244 21 C 4.684488 8.723895 10.946397 6.182765 7.251408 22 C 6.059395 9.953384 11.761034 7.069816 8.165466 23 C 6.761548 10.211230 11.341817 6.848525 8.149018 24 C 6.301995 9.283458 10.014569 5.652938 7.203183 25 C 4.990905 7.954509 9.055246 4.504902 6.154232 26 C 5.244203 2.375276 3.629931 2.354124 2.953718 27 C 6.424277 3.626080 2.351332 2.643530 3.587187 28 C 7.586998 4.078920 1.349619 4.028887 4.573913 29 C 7.815711 3.620140 2.356701 4.943802 5.030998 30 C 6.882208 2.347814 3.613623 4.794939 4.599758 31 C 5.558795 1.358266 4.070563 3.682465 3.594754 32 H 8.121837 6.812468 6.504169 4.790200 3.127478 33 H 6.681837 3.246848 4.975112 4.322187 2.135292 34 H 4.159841 4.771421 5.742360 0.974952 3.262608 35 H 2.822412 2.261374 6.230215 3.362725 4.099040 36 H 2.443263 7.166983 10.640686 6.088734 6.886945 37 H 4.398058 8.748972 11.480335 6.705587 7.556922 38 H 6.749619 10.827076 12.822494 8.107374 9.059067 39 H 7.132211 9.715685 9.849355 5.812350 7.476058 40 H 4.946248 7.316111 8.019741 3.599552 5.559133 41 H 6.584764 4.516584 2.588726 2.248854 3.732816 42 H 8.848496 4.507427 2.600634 5.987721 5.991195 43 H 7.310291 2.560602 4.512502 5.764375 5.325365 44 H 4.027588 2.337896 6.193952 3.368692 2.075409 45 H 3.546537 3.879459 6.729646 2.690728 2.050964 46 H 4.231471 4.651911 5.535722 2.617801 5.184826 47 H 3.501958 4.365613 6.598881 3.940933 5.952217 48 H 4.624686 3.471936 4.895501 3.326169 5.210352 6 7 8 9 10 6 N 0.000000 7 N 2.274539 0.000000 8 N 4.589370 6.542101 0.000000 9 N 9.421343 11.594582 7.632741 0.000000 10 C 1.325967 1.359717 5.884653 10.305196 0.000000 11 C 2.213408 1.325186 5.731313 11.557522 2.086528 12 C 2.442841 3.612063 3.379741 10.066128 3.477972 13 C 3.295862 4.380976 2.993566 10.059936 4.266425 14 C 4.642662 5.866682 2.481119 10.061154 5.730672 15 C 5.745507 6.867951 3.175519 10.381017 6.751280 16 C 4.807403 6.465936 1.307238 8.893725 6.062983 17 C 6.179708 8.129313 2.312085 7.755744 7.500751 18 C 5.418123 7.504835 1.379739 6.859768 6.738155 19 C 8.481710 10.696281 6.480063 1.169668 9.440813 20 C 5.843073 8.068819 2.459294 5.396275 7.105497 21 C 6.872060 9.118074 3.741295 4.832568 8.109115 22 C 7.597342 9.870215 4.882894 3.512318 8.748892 23 C 7.431462 9.686273 5.089285 2.592462 8.493077 24 C 6.491866 8.706598 4.242051 3.513929 7.539930 25 C 5.633800 7.851601 2.858713 4.834679 6.795683 26 C 3.948036 4.239134 4.448748 11.411748 4.532350 27 C 4.279622 4.308077 5.226401 11.622490 4.601774 28 C 5.326503 4.805626 6.575591 12.949060 5.384470 29 C 6.015002 5.226581 7.239854 14.017878 6.044113 30 C 5.785590 5.166388 6.704642 13.853644 5.991699 31 C 4.819933 4.687323 5.371030 12.615061 5.281812 32 H 2.100794 2.150057 6.532564 10.100305 1.081518 33 H 3.241600 2.153299 6.182039 12.457897 3.147603 34 H 3.286072 5.064954 1.984741 8.227462 4.426334 35 H 5.110170 6.071935 3.322167 10.949184 6.127260 36 H 7.050318 9.019298 3.355711 7.708769 8.361552 37 H 7.309034 9.498594 4.089970 5.635578 8.569191 38 H 8.485319 10.747225 5.844499 3.495099 9.618498 39 H 6.666107 8.788862 4.877585 3.498680 7.593723 40 H 5.087579 7.210886 2.501891 5.648432 6.216063 41 H 4.088615 4.429410 4.986200 10.840654 4.439070 42 H 6.946054 5.923600 8.314879 15.029304 6.842087 43 H 6.582667 5.825766 7.457856 14.751013 6.756954 44 H 3.270773 3.980570 4.027135 10.932782 4.130661 45 H 2.532914 4.212300 2.767510 9.177039 3.768646 46 H 5.657717 6.934665 2.993836 9.662090 6.659485 47 H 6.670018 7.865970 3.480068 10.559651 7.734888 48 H 6.041967 6.817829 4.181747 11.345903 6.891802 11 12 13 14 15 11 C 0.000000 12 C 2.529014 0.000000 13 C 3.352917 1.551074 0.000000 14 C 4.750995 2.542788 1.563295 0.000000 15 C 5.824656 3.906570 2.549384 1.528683 0.000000 16 C 5.450037 2.960083 2.524971 1.501374 2.485182 17 C 7.235520 4.764003 4.817642 3.908380 4.686833 18 C 6.745903 4.379817 4.286539 3.668807 4.355259 19 C 10.576502 8.980007 8.967062 8.921950 9.272169 20 C 7.510872 5.368342 5.308947 4.931664 5.484238 21 C 8.597184 6.478160 6.590814 6.152852 6.756310 22 C 9.496967 7.551961 7.657833 7.351507 7.876700 23 C 9.444962 7.694585 7.670471 7.549843 7.947435 24 C 8.470867 6.791513 6.606477 6.599617 6.905146 25 C 7.454969 5.577910 5.340016 5.235577 5.598949 26 C 3.200391 2.510293 1.519836 2.534777 2.990369 27 C 3.614691 3.571085 2.533916 3.631367 3.674714 28 C 4.225389 4.704907 3.805977 4.780129 4.678636 29 C 4.491959 5.065438 4.349187 5.133615 5.119531 30 C 4.160627 4.382097 3.844638 4.424490 4.649072 31 C 3.512741 3.104649 2.555968 3.119687 3.611644 32 H 3.130866 4.464502 5.191618 6.644060 7.607424 33 H 1.081627 2.859976 3.554479 4.795008 5.822600 34 H 4.413549 2.640871 1.924074 2.494938 3.082232 35 H 4.835265 2.744827 2.163648 1.093362 2.147673 36 H 8.146562 5.712919 5.872656 4.943762 5.691186 37 H 8.888705 6.680323 6.904534 6.322984 7.016567 38 H 10.384644 8.445151 8.635524 8.284587 8.844035 39 H 8.672220 7.211964 6.928108 7.073644 7.262200 40 H 6.808310 5.023837 4.581986 4.606836 4.854830 41 H 3.957400 3.816949 2.733144 3.878538 3.829847 42 H 5.312213 6.110550 5.432629 6.185838 6.088910 43 H 4.797116 5.063190 4.692891 5.097903 5.362714 44 H 2.739863 1.091435 2.191807 2.781346 4.200811 45 H 3.318409 1.091404 2.176969 2.771485 4.193747 46 H 6.042966 4.214530 2.782789 2.166842 1.092736 47 H 6.776900 4.706426 3.504667 2.169482 1.091941 48 H 5.764089 4.223547 2.804785 2.170708 1.093153 16 17 18 19 20 16 C 0.000000 17 C 2.431027 0.000000 18 C 2.227342 1.375011 0.000000 19 C 7.732998 6.600364 5.690107 0.000000 20 C 3.591200 2.531025 1.463537 4.226615 0.000000 21 C 4.722907 3.006823 2.498313 3.712421 1.405038 22 C 5.977932 4.387749 3.768598 2.449637 2.426100 23 C 6.326121 5.202722 4.267311 1.422799 2.803816 24 C 5.539893 4.950858 3.761874 2.449099 2.426969 25 C 4.156309 3.775818 2.486258 3.712868 1.404502 26 C 3.862535 6.238426 5.769570 10.345285 6.791659 27 C 4.888205 7.255520 6.592693 10.620031 7.429029 28 C 6.141268 8.543202 7.943836 11.965334 8.809683 29 C 6.583188 8.983382 8.574784 12.994351 9.589135 30 C 5.864596 8.190038 7.965663 12.780446 9.111860 31 C 4.515968 6.823398 6.605476 11.522561 7.773380 32 H 6.871762 8.151596 7.296531 9.326980 7.467322 33 H 5.681643 7.579484 7.235483 11.444047 8.149378 34 H 2.477070 4.244502 3.235992 7.160110 3.849954 35 H 2.111788 4.241979 4.321966 9.796257 5.691915 36 H 3.489939 1.080475 2.218759 6.594085 2.936068 37 H 4.832747 2.701447 2.725612 4.578044 2.164537 38 H 6.866423 5.043320 4.641850 2.674737 3.409054 39 H 6.180721 5.895195 4.631989 2.674591 3.410122 40 H 3.776725 4.058656 2.690466 4.586990 2.154140 41 H 4.920240 7.178063 6.336534 9.881973 6.988876 42 H 7.648592 10.050285 9.652919 14.020396 10.662603 43 H 6.503739 8.736536 8.656144 13.659718 9.875438 44 H 3.303926 5.014902 4.918871 9.828027 6.052649 45 H 2.589206 3.940933 3.536521 8.081608 4.461514 46 H 2.771852 4.819229 4.202308 8.590591 5.097411 47 H 2.706052 4.513945 4.413583 9.443019 5.592405 48 H 3.438725 5.717931 5.410155 10.252683 6.531895 21 22 23 24 25 21 C 0.000000 22 C 1.383297 0.000000 23 C 2.412424 1.405241 0.000000 24 C 2.791614 2.431045 1.403787 0.000000 25 C 2.417009 2.790959 2.412001 1.384681 0.000000 26 C 8.095501 9.143047 9.084661 7.949603 6.726113 27 C 8.790857 9.709475 9.455220 8.207391 7.106874 28 C 10.172032 11.094393 10.821418 9.555284 8.476750 29 C 10.912641 11.933590 11.788526 10.579825 9.421486 30 C 10.369352 11.486834 11.502586 10.389257 9.144998 31 C 9.008582 10.146724 10.218771 9.154642 7.880246 32 H 8.401568 8.885570 8.514120 7.590941 7.027439 33 H 9.247003 10.235603 10.258952 9.285833 8.189344 34 H 5.214156 6.101167 5.916594 4.760103 3.563276 35 H 6.802517 8.072726 8.400967 7.537987 6.160801 36 H 2.893089 4.220784 5.268793 5.300470 4.310265 37 H 1.084992 2.130598 3.390357 3.876528 3.405808 38 H 2.145202 1.084499 2.161516 3.413533 3.875444 39 H 3.876334 3.413998 2.160421 1.084729 2.146926 40 H 3.399501 3.875313 3.395163 2.140633 1.084379 41 H 8.369697 9.174637 8.787855 7.485863 6.485875 42 H 11.991526 13.003446 12.832536 11.604902 10.467021 43 H 11.083845 12.253006 12.353654 11.288923 10.013168 44 H 7.071203 8.229451 8.509937 7.690739 6.439250 45 H 5.484754 6.560341 6.785187 5.993088 4.795363 46 H 6.431845 7.424568 7.328462 6.195261 4.970248 47 H 6.752863 7.914437 8.104699 7.174206 5.871329 48 H 7.823312 8.930562 8.949760 7.852407 6.571989 26 27 28 29 30 26 C 0.000000 27 C 1.396185 0.000000 28 C 2.408760 1.386343 0.000000 29 C 2.829759 2.432082 1.386592 0.000000 30 C 2.446932 2.788919 2.381897 1.390695 0.000000 31 C 1.396163 2.380364 2.720982 2.395311 1.385750 32 H 5.494188 5.411495 6.155443 6.907961 6.974356 33 H 3.066613 3.605822 3.968714 3.903728 3.401429 34 H 3.189944 3.608768 4.994445 5.877208 5.632042 35 H 2.751350 4.036906 4.992364 5.046864 4.087961 36 H 7.286836 8.328360 9.609588 10.015423 9.174517 37 H 8.413672 9.245793 10.610145 11.236564 10.571180 38 H 10.135315 10.746921 12.133016 12.941602 12.448316 39 H 8.159318 8.233990 9.533143 10.652199 10.602371 40 H 5.875422 6.139720 7.492822 8.491214 8.308247 41 H 2.150172 1.082711 2.146811 3.406175 3.871490 42 H 3.913293 3.408288 2.149709 1.083726 2.163322 43 H 3.413819 3.872166 3.379151 2.163039 1.083765 44 H 2.781083 4.029793 4.970248 5.030110 4.095977 45 H 3.457028 4.459518 5.682763 6.121832 5.437830 46 H 3.334648 3.688257 4.783347 5.488035 5.255060 47 H 3.993173 4.729722 5.649797 5.969152 5.401577 48 H 2.644448 3.179382 3.933611 4.253995 3.861621 31 32 33 34 35 31 C 0.000000 32 H 6.312509 0.000000 33 H 2.939180 4.163354 0.000000 34 H 4.428611 5.061932 4.980716 0.000000 35 H 2.811803 7.116637 4.663224 3.496817 0.000000 36 H 7.811375 8.972051 8.488871 5.286310 5.181595 37 H 9.191577 8.933728 9.460980 5.764921 6.820696 38 H 11.093656 9.726456 11.118691 7.139063 8.943889 39 H 9.441266 7.540275 9.529175 5.015318 8.074291 40 H 7.098842 6.493757 7.525344 2.713596 5.615332 41 H 3.370409 5.099502 4.218044 3.175145 4.525534 42 H 3.388927 7.652037 4.663481 6.931602 6.054269 43 H 2.137176 7.759326 3.884195 6.552648 4.559233 44 H 2.852245 5.167622 2.697233 3.612796 2.533673 45 H 4.121206 4.618626 3.800780 2.500241 3.096541 46 H 4.260497 7.406229 6.204244 2.660604 3.058973 47 H 4.409672 8.595341 6.727468 3.908857 2.505384 48 H 3.059784 7.782541 5.613235 3.735619 2.473656 36 37 38 39 40 36 H 0.000000 37 H 2.227130 0.000000 38 H 4.665199 2.453602 0.000000 39 H 6.323177 4.961232 4.309842 0.000000 40 H 4.798587 4.303524 4.959806 2.469563 0.000000 41 H 8.254812 8.935065 10.234396 7.407808 5.468938 42 H 11.077793 12.318952 14.016129 11.638542 9.518807 43 H 9.668712 11.201286 13.181921 11.556120 9.221991 44 H 5.889498 7.122717 9.063886 8.184120 5.953768 45 H 4.839504 5.663031 7.418970 6.515015 4.405279 46 H 5.837279 6.848029 8.437026 6.440680 4.128020 47 H 5.412601 6.907292 8.822829 7.616694 5.259192 48 H 6.719054 8.088496 9.910234 8.131226 5.755785 41 42 43 44 45 41 H 0.000000 42 H 4.290920 0.000000 43 H 4.954842 2.520211 0.000000 44 H 4.512310 6.028835 4.570956 0.000000 45 H 4.526205 7.177555 6.097983 1.769484 0.000000 46 H 3.530691 6.449548 6.088837 4.746873 4.400364 47 H 4.906128 6.888365 5.980802 4.875378 4.863919 48 H 3.538245 5.157917 4.565673 4.409617 4.748607 46 47 48 46 H 0.000000 47 H 1.773000 0.000000 48 H 1.773147 1.769091 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): 0.2363489 0.0712670 0.0645274 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 3120.4272930769 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-28393.chk" B after Tr= -0.040888 0.000101 -0.003346 Rot= 0.999999 -0.000270 -0.000604 0.001088 Ang= -0.15 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= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2933. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1362 732. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2933. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2429 622. Error on total polarization charges = 0.00904 SCF Done: E(RM06L) = -1795.28661757 A.U. after 11 cycles NFock= 11 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 -0.000302140 0.000708477 -0.000364747 2 9 -0.000692097 0.000367964 0.000442166 3 9 -0.001410527 0.000433683 0.000737372 4 8 -0.001900738 0.000204913 0.000786276 5 7 -0.000272007 -0.001478624 0.001187982 6 7 -0.000187367 -0.000904762 0.000273769 7 7 -0.001293497 -0.000438851 -0.000296141 8 7 -0.000362332 0.000459294 0.000172425 9 7 -0.000563221 0.000552119 -0.000660049 10 6 -0.001414949 0.000347767 -0.000751132 11 6 0.002027597 0.001470398 0.000178742 12 6 0.001456341 0.000053215 -0.000435356 13 6 0.000535231 -0.000045506 0.000162064 14 6 0.000601786 0.000062769 0.000259812 15 6 0.000075824 -0.000185759 0.000227147 16 6 0.000266564 -0.000298118 -0.000356998 17 6 0.000052696 -0.000151448 -0.000121026 18 6 0.000501496 -0.000138095 -0.000182664 19 6 0.001025327 -0.001081799 0.001324908 20 6 0.000376786 -0.000088887 0.000130834 21 6 0.000654803 -0.000226382 -0.000801088 22 6 0.000439661 0.000084158 -0.000987525 23 6 0.000061766 0.000147775 -0.000061940 24 6 -0.001100229 0.000271988 0.000670309 25 6 -0.000610152 0.000199324 0.000162435 26 6 0.000060499 -0.000043920 -0.000551212 27 6 -0.000126751 -0.000125057 0.000199551 28 6 0.001465281 -0.000354387 -0.000895698 29 6 0.000050564 -0.000123368 -0.000013520 30 6 0.000075457 -0.000121141 0.000196890 31 6 0.000688317 0.000158008 -0.000288825 32 1 -0.000107042 -0.000021489 -0.000051442 33 1 -0.000024546 0.000043738 -0.000405369 34 1 0.000786954 -0.000124227 -0.000439396 35 1 -0.000279701 0.000345890 -0.000111192 36 1 0.000073056 -0.000080433 -0.000028591 37 1 -0.000287573 0.000239227 -0.000006653 38 1 0.000315071 -0.000151664 0.000146855 39 1 0.000076330 -0.000054590 0.000275427 40 1 -0.000262773 0.000197312 -0.000144543 41 1 -0.000064042 0.000214778 0.000128370 42 1 0.000152854 -0.000058012 0.000020228 43 1 -0.000187693 0.000043704 0.000067804 44 1 -0.000433101 0.000307192 -0.000543840 45 1 0.000015803 -0.000380955 0.000608854 46 1 0.000099754 0.000147713 -0.000041907 47 1 -0.000143590 -0.000302489 0.000049772 48 1 0.000090252 -0.000081445 0.000130863 ------------------------------------------------------------------- Cartesian Forces: Max 0.002027597 RMS 0.000560187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002170375 RMS 0.000394243 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= -2.88D-04 DEPred=-3.47D-04 R= 8.29D-01 TightC=F SS= 1.41D+00 RLast= 2.29D-01 DXNew= 4.2426D-01 6.8770D-01 Trust test= 8.29D-01 RLast= 2.29D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00223 0.00385 0.00464 0.00643 0.00777 Eigenvalues --- 0.01084 0.01226 0.01308 0.01453 0.01522 Eigenvalues --- 0.01682 0.01710 0.01773 0.01804 0.01825 Eigenvalues --- 0.01978 0.02049 0.02053 0.02124 0.02132 Eigenvalues --- 0.02155 0.02171 0.02173 0.02175 0.02196 Eigenvalues --- 0.02208 0.02210 0.02218 0.02230 0.02235 Eigenvalues --- 0.02244 0.02255 0.02260 0.02318 0.02338 Eigenvalues --- 0.02434 0.02482 0.02516 0.04224 0.04476 Eigenvalues --- 0.04924 0.05318 0.05396 0.05613 0.05620 Eigenvalues --- 0.05898 0.06696 0.07311 0.09566 0.12519 Eigenvalues --- 0.15690 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16056 0.16259 0.16436 Eigenvalues --- 0.17563 0.18786 0.19497 0.21859 0.22021 Eigenvalues --- 0.22367 0.22803 0.23218 0.23519 0.23725 Eigenvalues --- 0.23754 0.24335 0.24611 0.24928 0.24984 Eigenvalues --- 0.24992 0.24999 0.25000 0.25000 0.25184 Eigenvalues --- 0.26547 0.27306 0.28048 0.29254 0.29554 Eigenvalues --- 0.30089 0.31703 0.33657 0.34245 0.34436 Eigenvalues --- 0.34486 0.34521 0.34591 0.34785 0.35254 Eigenvalues --- 0.35327 0.35398 0.35418 0.35491 0.35515 Eigenvalues --- 0.35534 0.35692 0.35805 0.35931 0.36181 Eigenvalues --- 0.36708 0.40026 0.41443 0.41998 0.42285 Eigenvalues --- 0.42982 0.43031 0.44174 0.45142 0.46089 Eigenvalues --- 0.46473 0.46662 0.46723 0.46934 0.47182 Eigenvalues --- 0.47692 0.48021 0.48479 0.48978 0.50988 Eigenvalues --- 0.52846 0.52953 0.53547 0.56212 0.58802 Eigenvalues --- 0.63031 0.64497 1.22626 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-1.46867195D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.59508 0.19327 0.25510 -0.04344 Iteration 1 RMS(Cart)= 0.03008536 RMS(Int)= 0.00008840 Iteration 2 RMS(Cart)= 0.00024153 RMS(Int)= 0.00000235 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29489 -0.00011 0.00134 -0.00096 0.00038 3.29527 R2 3.23412 0.00055 0.00036 0.00083 0.00119 3.23531 R3 2.56675 0.00089 0.00062 0.00061 0.00122 2.56798 R4 2.55041 -0.00164 -0.00166 -0.00079 -0.00244 2.54797 R5 2.66677 -0.00089 -0.00140 -0.00047 -0.00187 2.66490 R6 1.84239 -0.00046 -0.00095 -0.00003 -0.00098 1.84141 R7 2.56973 -0.00088 0.00036 -0.00127 -0.00091 2.56882 R8 2.54732 0.00113 0.00057 0.00114 0.00171 2.54902 R9 2.73884 -0.00160 -0.00154 -0.00127 -0.00281 2.73604 R10 2.50572 0.00004 -0.00004 0.00001 -0.00003 2.50569 R11 2.56949 -0.00031 -0.00018 -0.00028 -0.00045 2.56904 R12 2.50424 -0.00217 -0.00055 -0.00203 -0.00258 2.50166 R13 2.47032 -0.00045 -0.00065 -0.00001 -0.00066 2.46966 R14 2.60733 -0.00062 -0.00030 -0.00049 -0.00079 2.60654 R15 2.21035 -0.00102 -0.00020 -0.00035 -0.00055 2.20980 R16 2.04377 -0.00012 0.00012 -0.00036 -0.00024 2.04353 R17 2.04398 0.00029 0.00021 0.00030 0.00051 2.04449 R18 2.93110 -0.00095 -0.00029 -0.00116 -0.00146 2.92965 R19 2.06251 0.00062 0.00013 0.00099 0.00112 2.06363 R20 2.06245 0.00070 0.00044 0.00055 0.00100 2.06345 R21 2.95420 -0.00101 -0.00066 -0.00077 -0.00144 2.95276 R22 2.87207 0.00008 0.00096 -0.00087 0.00010 2.87217 R23 2.88879 0.00011 -0.00004 0.00017 0.00013 2.88892 R24 2.83719 -0.00099 -0.00064 -0.00094 -0.00158 2.83560 R25 2.06615 0.00045 0.00026 0.00049 0.00075 2.06691 R26 2.06497 -0.00001 -0.00005 -0.00010 -0.00014 2.06483 R27 2.06347 0.00029 0.00004 0.00046 0.00050 2.06397 R28 2.06576 -0.00015 0.00004 -0.00020 -0.00015 2.06561 R29 2.59839 0.00022 0.00006 0.00017 0.00023 2.59862 R30 2.04180 -0.00005 0.00008 -0.00015 -0.00007 2.04173 R31 2.76568 0.00007 -0.00013 0.00028 0.00015 2.76583 R32 2.68870 0.00094 0.00030 0.00110 0.00140 2.69010 R33 2.65514 -0.00073 -0.00023 -0.00078 -0.00101 2.65413 R34 2.65412 -0.00104 -0.00016 -0.00118 -0.00134 2.65278 R35 2.61405 0.00031 -0.00015 0.00047 0.00031 2.61437 R36 2.05034 0.00032 0.00023 0.00038 0.00061 2.05095 R37 2.65552 -0.00080 -0.00005 -0.00099 -0.00104 2.65448 R38 2.04941 0.00009 0.00014 0.00005 0.00020 2.04960 R39 2.65277 -0.00059 -0.00014 -0.00068 -0.00082 2.65195 R40 2.61667 0.00039 -0.00013 0.00055 0.00042 2.61708 R41 2.04984 -0.00001 0.00014 -0.00011 0.00003 2.04987 R42 2.04918 0.00010 0.00010 0.00006 0.00016 2.04934 R43 2.63841 -0.00026 0.00012 -0.00048 -0.00036 2.63804 R44 2.63837 0.00003 -0.00001 0.00006 0.00005 2.63842 R45 2.61981 0.00004 0.00031 -0.00015 0.00016 2.61996 R46 2.04603 -0.00012 -0.00010 -0.00004 -0.00014 2.04589 R47 2.62028 -0.00012 0.00025 -0.00023 0.00002 2.62030 R48 2.62803 0.00023 -0.00013 0.00035 0.00022 2.62825 R49 2.04795 -0.00002 0.00006 -0.00007 -0.00000 2.04794 R50 2.61869 -0.00020 -0.00008 -0.00016 -0.00024 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3.13105 D26 -0.00868 0.00016 0.00219 0.00252 0.00472 -0.00397 D27 -3.12835 -0.00009 -0.00443 0.00120 -0.00321 -3.13156 D28 0.00970 -0.00002 -0.00125 0.00019 -0.00106 0.00864 D29 3.14068 -0.00001 -0.00091 -0.00001 -0.00092 3.13976 D30 1.00060 0.00017 -0.00124 -0.00768 -0.00892 0.99168 D31 3.12163 -0.00034 -0.00409 -0.00765 -0.01174 3.10990 D32 -1.04115 0.00009 -0.00259 -0.00689 -0.00947 -1.05063 D33 3.12668 0.00014 -0.00103 -0.00774 -0.00877 3.11791 D34 -1.03547 -0.00037 -0.00388 -0.00770 -0.01158 -1.04706 D35 1.08493 0.00006 -0.00237 -0.00695 -0.00932 1.07561 D36 -1.06899 0.00016 -0.00090 -0.00707 -0.00797 -1.07695 D37 1.05205 -0.00035 -0.00375 -0.00703 -0.01078 1.04127 D38 -3.11074 0.00008 -0.00224 -0.00627 -0.00852 -3.11926 D39 -1.04217 0.00026 0.01556 0.00454 0.02011 -1.02206 D40 1.10345 0.00012 0.01363 0.00230 0.01593 1.11937 D41 -3.12154 -0.00011 0.01314 0.00280 0.01593 -3.10561 D42 3.13004 0.00044 0.01643 0.00518 0.02160 -3.13154 D43 -1.00753 0.00030 0.01449 0.00293 0.01743 -0.99011 D44 1.05066 0.00007 0.01400 0.00343 0.01743 1.06810 D45 1.01953 0.00040 0.01683 0.00390 0.02073 1.04026 D46 -3.11804 0.00026 0.01490 0.00165 0.01655 -3.10149 D47 -1.05984 0.00003 0.01441 0.00215 0.01656 -1.04328 D48 -0.02926 -0.00003 -0.00168 0.01028 0.00860 -0.02066 D49 -3.13855 0.00008 -0.00043 0.01378 0.01335 -3.12519 D50 2.04354 0.00025 -0.00053 0.00955 0.00903 2.05257 D51 -1.06575 0.00036 0.00073 0.01305 0.01378 -1.05197 D52 -2.13111 -0.00001 -0.00068 0.01019 0.00951 -2.12160 D53 1.04279 0.00010 0.00057 0.01369 0.01426 1.05705 D54 1.02863 -0.00053 -0.00448 -0.00346 -0.00794 1.02069 D55 3.12517 -0.00053 -0.00430 -0.00326 -0.00756 3.11761 D56 -1.06656 -0.00038 -0.00360 -0.00238 -0.00597 -1.07254 D57 -1.12437 0.00030 -0.00032 -0.00157 -0.00189 -1.12626 D58 0.97218 0.00031 -0.00014 -0.00137 -0.00152 0.97066 D59 3.06363 0.00045 0.00056 -0.00049 0.00007 3.06370 D60 3.09640 -0.00005 -0.00196 -0.00244 -0.00440 3.09200 D61 -1.09024 -0.00004 -0.00178 -0.00225 -0.00403 -1.09427 D62 1.00121 0.00010 -0.00108 -0.00136 -0.00244 0.99877 D63 2.33324 -0.00022 0.00318 -0.00713 -0.00396 2.32928 D64 -0.83207 0.00005 0.01034 -0.00572 0.00461 -0.82746 D65 -1.79556 -0.00018 0.00062 -0.00823 -0.00760 -1.80317 D66 1.32231 0.00009 0.00778 -0.00681 0.00097 1.32328 D67 0.27686 0.00004 0.00291 -0.00711 -0.00419 0.27267 D68 -2.88846 0.00031 0.01008 -0.00570 0.00438 -2.88408 D69 -0.00626 -0.00013 -0.00026 -0.00282 -0.00308 -0.00934 D70 -3.13644 -0.00014 -0.00063 -0.00259 -0.00322 -3.13965 D71 3.11752 -0.00001 -0.00054 -0.00013 -0.00067 3.11685 D72 -0.01266 -0.00002 -0.00091 0.00010 -0.00081 -0.01347 D73 3.00591 -0.00001 -0.00299 0.00153 -0.00146 3.00445 D74 -0.13830 0.00000 -0.00302 0.00179 -0.00123 -0.13953 D75 -0.14768 -0.00000 -0.00259 0.00128 -0.00132 -0.14900 D76 2.99129 0.00001 -0.00262 0.00154 -0.00109 2.99020 D77 3.13537 -0.00001 -0.00057 0.00015 -0.00042 3.13495 D78 -0.01517 -0.00005 -0.00110 -0.00061 -0.00171 -0.01688 D79 -0.00363 -0.00002 -0.00055 -0.00011 -0.00066 -0.00429 D80 3.12901 -0.00006 -0.00107 -0.00087 -0.00195 3.12707 D81 -3.13659 0.00001 0.00049 -0.00000 0.00048 -3.13611 D82 -0.00242 0.00003 0.00063 0.00023 0.00086 -0.00156 D83 0.00244 0.00002 0.00046 0.00025 0.00072 0.00315 D84 3.13661 0.00004 0.00060 0.00049 0.00109 3.13770 D85 0.00258 -0.00001 0.00013 -0.00019 -0.00006 0.00252 D86 3.13924 -0.00001 0.00005 -0.00026 -0.00021 3.13903 D87 -3.13019 0.00004 0.00066 0.00057 0.00123 -3.12896 D88 0.00648 0.00004 0.00058 0.00050 0.00107 0.00755 D89 3.13956 0.00003 0.00045 0.00029 0.00074 3.14030 D90 -0.00028 0.00003 0.00037 0.00035 0.00072 0.00044 D91 0.00288 0.00003 0.00053 0.00036 0.00089 0.00377 D92 -3.13696 0.00003 0.00045 0.00042 0.00087 -3.13610 D93 -3.14073 -0.00002 -0.00053 -0.00015 -0.00068 -3.14142 D94 0.00349 -0.00003 -0.00058 -0.00046 -0.00104 0.00245 D95 -0.00089 -0.00002 -0.00045 -0.00021 -0.00067 -0.00155 D96 -3.13985 -0.00003 -0.00050 -0.00052 -0.00102 -3.14088 D97 -0.00021 -0.00000 0.00003 -0.00009 -0.00006 -0.00027 D98 -3.13436 -0.00002 -0.00010 -0.00032 -0.00042 -3.13478 D99 3.13874 0.00001 0.00008 0.00022 0.00029 3.13904 D100 0.00460 -0.00001 -0.00006 -0.00001 -0.00007 0.00453 D101 -3.10798 -0.00000 0.00078 0.00070 0.00148 -3.10651 D102 0.02979 -0.00003 -0.00037 0.00029 -0.00009 0.02970 D103 0.00301 -0.00011 -0.00041 -0.00262 -0.00303 -0.00002 D104 3.14078 -0.00015 -0.00157 -0.00303 -0.00460 3.13618 D105 -0.01600 0.00002 -0.00284 0.00185 -0.00100 -0.01699 D106 3.10716 0.00000 -0.00117 -0.00032 -0.00149 3.10567 D107 -3.12640 0.00013 -0.00164 0.00526 0.00362 -3.12278 D108 -0.00324 0.00012 0.00004 0.00309 0.00313 -0.00011 D109 3.13871 0.00005 0.00020 0.00124 0.00144 3.14016 D110 -0.00069 0.00003 0.00057 0.00040 0.00097 0.00027 D111 0.00097 0.00009 0.00136 0.00166 0.00302 0.00398 D112 -3.13844 0.00006 0.00173 0.00082 0.00255 -3.13590 D113 -3.14098 0.00003 0.00006 0.00067 0.00073 -3.14025 D114 0.00083 -0.00003 -0.00002 -0.00079 -0.00081 0.00002 D115 -0.00158 0.00005 -0.00031 0.00152 0.00121 -0.00038 D116 3.14023 -0.00000 -0.00039 0.00005 -0.00034 3.13989 D117 0.00140 -0.00005 -0.00007 -0.00110 -0.00117 0.00023 D118 3.13959 -0.00005 0.00056 -0.00184 -0.00129 3.13830 D119 -3.14041 0.00001 0.00000 0.00038 0.00039 -3.14002 D120 -0.00223 0.00001 0.00063 -0.00036 0.00027 -0.00196 D121 3.12445 -0.00005 0.00187 -0.00337 -0.00150 3.12295 D122 0.00104 -0.00004 0.00021 -0.00124 -0.00103 0.00001 D123 -0.01380 -0.00005 0.00125 -0.00264 -0.00139 -0.01519 D124 -3.13721 -0.00004 -0.00041 -0.00051 -0.00092 -3.13813 Item Value Threshold Converged? Maximum Force 0.002170 0.000002 NO RMS Force 0.000394 0.000001 NO Maximum Displacement 0.131678 0.000006 NO RMS Displacement 0.030127 0.000004 NO Predicted change in Energy=-7.366218D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.942544 8.013649 6.704073 2 9 0 -1.986025 10.836961 2.897750 3 9 0 2.348340 9.477868 -0.074522 4 8 0 1.119504 8.384703 4.424977 5 7 0 1.138681 11.189167 5.030383 6 7 0 2.230788 10.926112 5.795866 7 7 0 2.661103 12.612875 4.329280 8 7 0 -0.471345 7.347386 6.506265 9 7 0 3.682294 4.168831 12.065693 10 6 0 3.104136 11.809842 5.332791 11 6 0 1.419321 12.184691 4.164551 12 6 0 -0.055004 10.377412 5.141892 13 6 0 -0.030575 9.162780 4.178818 14 6 0 -1.323135 8.309546 4.385685 15 6 0 -1.331085 7.091271 3.462199 16 6 0 -1.448112 7.874520 5.816330 17 6 0 -2.176066 7.315941 8.066730 18 6 0 -0.860228 7.027506 7.790391 19 6 0 2.905535 4.656345 11.340146 20 6 0 0.103906 6.423217 8.710961 21 6 0 -0.205813 6.235135 10.067917 22 6 0 0.705964 5.656334 10.932569 23 6 0 1.963033 5.250999 10.454407 24 6 0 2.286051 5.436625 9.101409 25 6 0 1.364171 6.016020 8.245610 26 6 0 0.067408 9.650969 2.742808 27 6 0 1.172601 9.323341 1.955405 28 6 0 1.268206 9.810323 0.660847 29 6 0 0.298550 10.625411 0.096873 30 6 0 -0.808045 10.959608 0.870248 31 6 0 -0.902166 10.471963 2.163807 32 1 0 4.101495 11.878748 5.745015 33 1 0 0.693945 12.565730 3.458055 34 1 0 0.980778 7.957322 5.289629 35 1 0 -2.183509 8.941875 4.148560 36 1 0 -2.729474 7.146247 8.979030 37 1 0 -1.167908 6.553308 10.456567 38 1 0 0.456760 5.518219 11.979078 39 1 0 3.256135 5.123533 8.730483 40 1 0 1.612182 6.153321 7.198853 41 1 0 1.953745 8.693446 2.361796 42 1 0 0.409349 10.987939 -0.918389 43 1 0 -1.596282 11.595548 0.484118 44 1 0 -0.926977 11.006418 4.950732 45 1 0 -0.102464 10.027158 6.175034 46 1 0 -0.451752 6.469470 3.646714 47 1 0 -2.224892 6.485967 3.628419 48 1 0 -1.319939 7.401408 2.414107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.834678 0.000000 3 F 8.722771 5.428467 0.000000 4 O 4.672493 4.241498 4.790672 0.000000 5 N 5.435214 3.799469 5.518322 2.869129 0.000000 6 N 6.005883 5.117473 6.047535 3.094033 1.359360 7 N 7.628458 5.176770 5.414754 4.501458 2.199149 8 N 2.567072 5.243355 7.469694 2.817550 4.419242 9 N 9.349764 12.674580 13.317287 9.095164 10.259175 10 C 7.270064 5.725877 5.937033 4.061338 2.083195 11 C 6.547719 3.875247 5.114656 3.820683 1.348885 12 C 4.045450 2.996030 5.813451 2.421637 1.447849 13 C 4.022061 2.875378 4.883587 1.410206 2.489692 14 C 2.843407 3.006859 5.893908 2.444111 3.842967 15 C 3.735950 3.844183 5.634041 2.933478 5.035047 16 C 1.743780 4.193271 7.189292 2.964592 4.277394 17 C 1.712051 6.257160 9.561598 5.026469 5.933703 18 C 2.547274 6.302166 8.840590 4.133682 5.378913 19 C 8.183196 11.549954 12.403718 8.056682 9.252711 20 C 3.979689 7.592257 9.568337 4.821672 6.109967 21 C 4.687030 8.703864 10.950255 6.182222 7.192138 22 C 6.062072 9.931969 11.766799 7.068505 8.101561 23 C 6.764756 10.193188 11.352234 6.847310 8.084642 24 C 6.302894 9.268206 10.026627 5.649868 7.140130 25 C 4.991458 7.941341 9.065185 4.501972 6.095079 26 C 5.237580 2.376378 3.629044 2.353727 2.957479 27 C 6.418688 3.627117 2.350924 2.642470 3.596936 28 C 7.581493 4.080164 1.348326 4.027802 4.583758 29 C 7.809039 3.620629 2.355391 4.942391 5.036185 30 C 6.875193 2.348072 3.612604 4.793921 4.598822 31 C 5.551619 1.358914 4.069905 3.681942 3.591197 32 H 8.091802 6.800746 6.534890 4.779448 3.124818 33 H 6.669492 3.238028 4.975039 4.312427 2.136570 34 H 4.170884 4.776539 5.740767 0.974435 3.246070 35 H 2.822833 2.279227 6.217666 3.361063 4.106687 36 H 2.444016 7.152346 10.638960 6.089976 6.848332 37 H 4.400356 8.726666 11.481328 6.705694 7.500334 38 H 6.753378 10.804015 12.827555 8.106812 8.994945 39 H 7.133213 9.702797 9.864707 5.808425 7.413924 40 H 4.944811 7.306372 8.030973 3.593909 5.503291 41 H 6.579600 4.517044 2.589724 2.246775 3.743569 42 H 8.842144 4.508162 2.598483 5.986044 5.996691 43 H 7.302757 2.559877 4.511839 5.763280 5.321061 44 H 4.011656 2.316255 6.190100 3.367178 2.075255 45 H 3.521385 3.865770 6.735363 2.693244 2.049618 46 H 4.235089 4.689341 5.544237 2.596662 5.169096 47 H 3.508345 4.418380 6.601340 3.927428 5.949725 48 H 4.627255 3.532790 4.895021 3.310793 5.218892 6 7 8 9 10 6 N 0.000000 7 N 2.276228 0.000000 8 N 4.540206 6.502066 0.000000 9 N 9.331584 11.497687 7.633032 0.000000 10 C 1.325954 1.359476 5.837347 10.200553 0.000000 11 C 2.214427 1.323820 5.697171 11.480553 2.084203 12 C 2.439999 3.610383 3.349017 10.022620 3.473970 13 C 3.292103 4.378461 2.984450 10.046279 4.262042 14 C 4.633076 5.864808 2.479548 10.058945 5.722745 15 C 5.730527 6.868588 3.173497 10.377607 6.740565 16 C 4.779847 6.445849 1.306888 8.894253 6.036848 17 C 6.132741 8.088525 2.311301 7.759922 7.453193 18 C 5.360190 7.454891 1.379323 6.861832 6.680323 19 C 8.396684 10.607467 6.481622 1.169377 9.343462 20 C 5.770395 8.003139 2.458797 5.398273 7.030585 21 C 6.796521 9.045812 3.740718 4.835091 8.028358 22 C 7.515408 9.788741 4.882405 3.514993 8.658775 23 C 7.347149 9.602171 5.090074 2.592912 8.399493 24 C 6.408131 8.626265 4.241345 3.513371 7.449137 25 C 5.555292 7.780628 2.857792 4.835167 6.714191 26 C 3.953146 4.244648 4.445262 11.403396 4.537672 27 C 4.293923 4.321106 5.226594 11.622627 4.617386 28 C 5.342281 4.822019 6.577311 12.950860 5.403312 29 C 6.025154 5.238792 7.240062 14.013915 6.057147 30 C 5.787688 5.170414 6.702701 13.842536 5.995194 31 C 4.818039 4.687180 5.367079 12.601353 5.280420 32 H 2.099917 2.148948 6.482562 9.978453 1.081389 33 H 3.242775 2.151968 6.154722 12.390705 3.145636 34 H 3.260753 5.041819 1.990197 8.219848 4.399139 35 H 5.112419 6.081049 3.321547 10.948543 6.130810 36 H 7.001722 8.975662 3.354724 7.713837 8.311148 37 H 7.238417 9.429916 4.089088 5.639103 8.493208 38 H 8.403844 10.663615 5.844563 3.497488 9.527132 39 H 6.582798 8.707175 4.877168 3.495239 7.501609 40 H 5.013041 7.145665 2.499311 5.648867 6.140386 41 H 4.105409 4.442215 4.986939 10.845535 4.456695 42 H 6.957203 5.937074 8.315933 15.026603 6.856724 43 H 6.580978 5.826281 7.455107 14.736091 6.756440 44 H 3.269889 3.980103 4.001975 10.891311 4.128114 45 H 2.529021 4.210705 2.725247 9.129307 3.764255 46 H 5.628190 6.920779 2.991346 9.657251 6.633759 47 H 6.653254 7.867856 3.478357 10.557063 7.723152 48 H 6.038832 6.831981 4.179568 11.341297 6.893870 11 12 13 14 15 11 C 0.000000 12 C 2.528850 0.000000 13 C 3.351768 1.550303 0.000000 14 C 4.752548 2.540881 1.562534 0.000000 15 C 5.831034 3.904929 2.548729 1.528752 0.000000 16 C 5.433979 2.942803 2.520014 1.500537 2.483768 17 C 7.201286 4.735629 4.809345 3.907023 4.686808 18 C 6.703701 4.345665 4.276819 3.667415 4.354195 19 C 10.505903 8.939450 8.956189 8.921439 9.270376 20 C 7.456188 5.329087 5.297509 4.929776 5.482243 21 C 8.537447 6.437929 6.579004 6.151370 6.755346 22 C 9.430503 7.509966 7.645312 7.349726 7.874962 23 C 9.377313 7.653457 7.658950 7.548708 7.945362 24 C 8.405961 6.750533 6.594156 6.596814 6.900885 25 C 7.396660 5.537948 5.327871 5.232676 5.594782 26 C 3.204492 2.509643 1.519886 2.536153 3.004224 27 C 3.623330 3.573763 2.533176 3.628049 3.677093 28 C 4.235139 4.706617 3.805558 4.779310 4.690111 29 C 4.498165 5.063469 4.348551 5.136829 5.145025 30 C 4.161059 4.376410 3.844436 4.432431 4.685704 31 C 3.510799 3.097679 2.556150 3.128899 3.646763 32 H 3.128183 4.460298 5.186855 6.634274 7.592372 33 H 1.081895 2.860938 3.553097 4.800439 5.836992 34 H 4.396450 2.636572 1.926101 2.499839 3.071523 35 H 4.847318 2.752818 2.164449 1.093760 2.149989 36 H 8.110341 5.684791 5.864512 4.942659 5.691567 37 H 8.831517 6.641393 6.892967 6.321714 7.016923 38 H 10.316744 8.403617 8.623478 8.283668 8.843535 39 H 8.607065 7.172508 6.916331 7.070902 7.257368 40 H 6.754377 4.985333 4.569038 4.602098 4.848211 41 H 3.965391 3.820961 2.731184 3.870587 3.816800 42 H 5.318697 6.108631 5.431967 6.189385 6.115774 43 H 4.794428 5.055121 4.692612 5.108292 5.406275 44 H 2.740715 1.092028 2.190522 2.783764 4.208018 45 H 3.318557 1.091931 2.176510 2.764417 4.181916 46 H 6.035960 4.202972 2.777488 2.165933 1.092662 47 H 6.785513 4.705567 3.504753 2.170728 1.092205 48 H 5.783372 4.230540 2.806973 2.170678 1.093072 16 17 18 19 20 16 C 0.000000 17 C 2.430273 0.000000 18 C 2.227096 1.375132 0.000000 19 C 7.734562 6.603891 5.692463 0.000000 20 C 3.590811 2.531849 1.463614 4.228898 0.000000 21 C 4.723016 3.009117 2.498647 3.713709 1.404504 22 C 5.977984 4.390151 3.769131 2.450349 2.426134 23 C 6.326968 5.205490 4.268929 1.423538 2.805361 24 C 5.538867 4.951048 3.761481 2.450417 2.426432 25 C 4.155041 3.775589 2.485615 3.714926 1.403791 26 C 3.859937 6.231346 5.763780 10.339993 6.785172 27 C 4.886099 7.252001 6.591685 10.623431 7.429021 28 C 6.140418 8.540027 7.943847 11.970455 8.810926 29 C 6.582585 8.977469 8.571926 12.993742 9.586388 30 C 5.864400 8.181512 7.959430 12.772650 9.104245 31 C 4.515052 6.813795 6.597310 11.511960 7.763359 32 H 6.843762 8.100453 7.234418 9.214061 7.385145 33 H 5.670743 7.552293 7.201147 11.383184 8.103803 34 H 2.486720 4.253154 3.241553 7.156109 3.850700 35 H 2.112229 4.242142 4.321899 9.797094 5.691345 36 H 3.489261 1.080440 2.218343 6.597561 2.936440 37 H 4.832795 2.703574 2.725440 4.579533 2.163695 38 H 6.867325 5.046786 4.643006 2.673492 3.409417 39 H 6.179818 5.895424 4.631773 2.674234 3.409708 40 H 3.773499 4.056565 2.688295 4.589555 2.152722 41 H 4.917019 7.176289 6.337463 9.890140 6.991976 42 H 7.648528 10.044914 9.650891 14.021117 10.660880 43 H 6.503883 8.726235 8.648145 13.648159 9.865322 44 H 3.290841 4.988916 4.888748 9.789596 6.017289 45 H 2.563843 3.902440 3.490200 8.035675 4.411565 46 H 2.770222 4.819369 4.200990 8.587648 5.094849 47 H 2.705258 4.515512 4.413342 9.441374 5.591017 48 H 3.437351 5.717727 5.408841 10.250082 6.529514 21 22 23 24 25 21 C 0.000000 22 C 1.383464 0.000000 23 C 2.412838 1.404691 0.000000 24 C 2.789469 2.428598 1.403353 0.000000 25 C 2.415298 2.789688 2.413022 1.384901 0.000000 26 C 8.087014 9.134388 9.078650 7.944487 6.721256 27 C 8.789191 9.708458 9.457366 8.210463 7.109272 28 C 10.170923 11.094143 10.825158 9.560771 8.481426 29 C 10.906449 11.927700 11.786998 10.580895 9.422524 30 C 10.357627 11.474635 11.494485 10.384064 9.140763 31 C 8.995031 10.132500 10.207932 9.146020 7.872741 32 H 8.312084 8.784007 8.407048 7.487468 6.936678 33 H 9.196536 10.178814 10.201216 9.230731 8.140552 34 H 5.215933 6.100232 5.913031 4.752611 3.557171 35 H 6.802684 8.072584 8.401195 7.536210 6.158935 36 H 2.895629 4.223552 5.271463 5.300309 4.309670 37 H 1.085316 2.131323 3.390989 3.874695 3.404179 38 H 2.146045 1.084602 2.159835 3.410856 3.874272 39 H 3.874205 3.411221 2.158767 1.084747 2.147361 40 H 3.397547 3.874127 3.396456 2.141838 1.084464 41 H 8.372053 9.178188 8.794366 7.492643 6.491184 42 H 11.986095 12.998430 12.832260 11.607560 10.469505 43 H 11.068723 12.237023 12.342151 11.281070 10.006807 44 H 7.033548 8.189766 8.471567 7.653383 6.403878 45 H 5.435499 6.510898 6.737284 5.944886 4.746318 46 H 6.430182 7.421939 7.325335 6.189994 4.965183 47 H 6.753276 7.913837 8.102961 7.169613 5.866914 48 H 7.821910 8.928256 8.946987 7.847518 6.567357 26 27 28 29 30 26 C 0.000000 27 C 1.395993 0.000000 28 C 2.408708 1.386425 0.000000 29 C 2.829123 2.431768 1.386603 0.000000 30 C 2.446515 2.788888 2.382335 1.390809 0.000000 31 C 1.396190 2.380635 2.721612 2.395304 1.385623 32 H 5.500010 5.428598 6.176947 6.923493 6.979381 33 H 3.065936 3.605573 3.968176 3.901118 3.395931 34 H 3.192019 3.608304 4.994183 5.877828 5.634229 35 H 2.746922 4.027272 4.983240 5.040941 4.087845 36 H 7.279193 8.324497 9.605776 10.008309 9.164386 37 H 8.403784 9.242338 10.606551 11.227457 10.556632 38 H 10.126199 10.745483 12.131899 12.934267 12.434410 39 H 8.155851 8.239003 9.541326 10.656322 10.600029 40 H 5.871644 6.142964 7.499167 8.494901 8.307174 41 H 2.149485 1.082639 2.147233 3.406176 3.871394 42 H 3.912643 3.407658 2.149046 1.083725 2.163810 43 H 3.413346 3.872251 3.379875 2.163681 1.083898 44 H 2.775063 4.026532 4.965137 5.020661 4.082485 45 H 3.456957 4.463902 5.686125 6.120684 5.432133 46 H 3.347910 3.693727 4.799474 5.516899 5.291223 47 H 4.007016 4.732085 5.662117 5.997881 5.443200 48 H 2.663324 3.180721 3.946554 4.287573 3.912330 31 32 33 34 35 31 C 0.000000 32 H 6.311951 0.000000 33 H 2.933685 4.160953 0.000000 34 H 4.431666 5.032279 4.967330 0.000000 35 H 2.814650 7.118650 4.678554 3.504868 0.000000 36 H 7.800431 8.917262 8.460010 5.294856 5.182258 37 H 9.175857 8.850178 9.412485 5.769346 6.821118 38 H 11.078169 9.623096 11.060358 7.139506 8.944801 39 H 9.434956 7.433746 9.473627 5.004706 8.072390 40 H 7.093963 6.410214 7.480356 2.701523 5.611381 41 H 3.370245 5.119096 4.217045 3.171868 4.513437 42 H 3.389134 7.669840 4.660867 6.931859 6.048410 43 H 2.136725 7.760277 3.876944 6.555217 4.562340 44 H 2.837818 5.165014 2.699430 3.612668 2.546506 45 H 4.114283 4.613737 3.802708 2.498315 3.100837 46 H 4.292067 7.375311 6.205852 2.639131 3.060003 47 H 4.447793 8.578184 6.746270 3.898824 2.510726 48 H 3.108938 7.780326 5.640548 3.724375 2.475302 36 37 38 39 40 36 H 0.000000 37 H 2.230063 0.000000 38 H 4.669353 2.455402 0.000000 39 H 6.323027 4.959413 4.306466 0.000000 40 H 4.796344 4.301348 4.958721 2.471625 0.000000 41 H 8.253130 8.935895 10.237927 7.416243 5.474122 42 H 11.071121 12.310293 14.009452 11.644577 9.524178 43 H 9.656290 11.182908 13.163701 11.551427 9.219531 44 H 5.863199 7.085369 9.024007 8.148207 5.920636 45 H 4.802419 5.615543 7.370902 6.469624 4.358306 46 H 5.837778 6.847920 8.435554 6.434646 4.120372 47 H 5.414760 6.909802 8.823906 7.611106 5.251837 48 H 6.719384 8.088482 9.909174 8.125624 5.748813 41 42 43 44 45 41 H 0.000000 42 H 4.290626 0.000000 43 H 4.954853 2.521661 0.000000 44 H 4.511207 6.019360 4.554743 0.000000 45 H 4.532942 7.176469 6.089160 1.771352 0.000000 46 H 3.519019 6.480603 6.130957 4.744492 4.378533 47 H 4.892679 6.919569 6.032379 4.885446 4.850772 48 H 3.519816 5.192222 4.625152 4.425493 4.745670 46 47 48 46 H 0.000000 47 H 1.773312 0.000000 48 H 1.772450 1.769612 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): 0.2369369 0.0716100 0.0647155 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 3122.9230905158 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-28393.chk" B after Tr= -0.000489 0.000237 0.002406 Rot= 1.000000 0.000095 -0.000072 -0.000091 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 920. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2772 410. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 920. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1289 6. Error on total polarization charges = 0.00905 SCF Done: E(RM06L) = -1795.28668973 A.U. after 10 cycles NFock= 10 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 -0.000003394 0.000019273 -0.000189413 2 9 -0.000455749 -0.000086563 0.000161302 3 9 -0.000603013 0.000205596 0.000323454 4 8 -0.000650576 0.000075567 0.000244617 5 7 -0.000541904 -0.000970169 0.000314681 6 7 -0.000054681 0.000185732 -0.000243718 7 7 -0.000514606 -0.000400230 0.000179041 8 7 -0.000186153 -0.000094818 -0.000112951 9 7 -0.000401240 0.000122359 -0.000192518 10 6 0.000234980 0.000161849 -0.000125980 11 6 0.000468419 0.000610234 0.000082791 12 6 0.000544876 0.000234831 -0.000035726 13 6 0.000360409 0.000009914 0.000255962 14 6 0.000387924 0.000003011 0.000036878 15 6 -0.000006991 -0.000026785 0.000054880 16 6 -0.000167710 0.000014567 0.000036004 17 6 0.000095107 0.000101393 0.000127108 18 6 0.000110174 -0.000119842 -0.000092225 19 6 0.000727243 -0.000216774 0.000307171 20 6 0.000101623 -0.000036542 0.000067552 21 6 0.000237581 -0.000093341 -0.000241013 22 6 0.000063929 0.000065989 -0.000436376 23 6 -0.000116381 -0.000029606 0.000086604 24 6 -0.000419773 0.000104898 0.000192611 25 6 -0.000128148 0.000048017 0.000080093 26 6 0.000071371 -0.000007062 -0.000156078 27 6 -0.000073802 -0.000139016 0.000004862 28 6 0.000633646 -0.000192335 -0.000439588 29 6 -0.000001827 -0.000011937 0.000017915 30 6 0.000020778 -0.000059764 0.000061325 31 6 0.000347656 0.000023872 -0.000168735 32 1 0.000042952 0.000016232 0.000014669 33 1 -0.000060275 -0.000025038 -0.000142749 34 1 0.000156047 0.000131666 -0.000153586 35 1 -0.000173966 0.000262772 -0.000166421 36 1 0.000026820 -0.000010553 0.000020384 37 1 -0.000119468 0.000088080 0.000007132 38 1 0.000095018 -0.000056840 0.000068713 39 1 0.000054766 -0.000026398 0.000081272 40 1 -0.000066634 0.000047852 -0.000030956 41 1 -0.000048287 0.000094760 0.000070364 42 1 0.000058444 -0.000028210 0.000001124 43 1 -0.000078127 0.000017688 0.000029756 44 1 -0.000027936 0.000061237 -0.000179127 45 1 0.000015354 -0.000073002 0.000166117 46 1 0.000018984 0.000091039 -0.000007989 47 1 -0.000037286 -0.000088866 0.000015186 48 1 0.000063830 -0.000004737 0.000005583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000970169 RMS 0.000227550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000709271 RMS 0.000134567 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= -7.22D-05 DEPred=-7.37D-05 R= 9.80D-01 TightC=F SS= 1.41D+00 RLast= 7.73D-02 DXNew= 7.1352D-01 2.3179D-01 Trust test= 9.80D-01 RLast= 7.73D-02 DXMaxT set to 4.24D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00229 0.00385 0.00620 0.00641 0.00775 Eigenvalues --- 0.01069 0.01228 0.01298 0.01503 0.01579 Eigenvalues --- 0.01684 0.01732 0.01792 0.01804 0.01896 Eigenvalues --- 0.02033 0.02049 0.02060 0.02124 0.02133 Eigenvalues --- 0.02155 0.02173 0.02174 0.02175 0.02196 Eigenvalues --- 0.02201 0.02209 0.02217 0.02230 0.02236 Eigenvalues --- 0.02245 0.02254 0.02257 0.02322 0.02430 Eigenvalues --- 0.02467 0.02512 0.02585 0.04251 0.04489 Eigenvalues --- 0.04968 0.05338 0.05374 0.05595 0.05621 Eigenvalues --- 0.05891 0.06836 0.07301 0.09539 0.12533 Eigenvalues --- 0.15621 0.15835 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16016 0.16070 0.16362 Eigenvalues --- 0.17362 0.18806 0.20660 0.21770 0.21987 Eigenvalues --- 0.22380 0.22829 0.23244 0.23511 0.23674 Eigenvalues --- 0.23780 0.23944 0.24576 0.24919 0.24953 Eigenvalues --- 0.24987 0.24995 0.24999 0.25000 0.25195 Eigenvalues --- 0.26539 0.27550 0.28806 0.29527 0.29738 Eigenvalues --- 0.30115 0.32253 0.33355 0.34139 0.34438 Eigenvalues --- 0.34489 0.34506 0.34579 0.34792 0.35222 Eigenvalues --- 0.35392 0.35397 0.35430 0.35483 0.35531 Eigenvalues --- 0.35634 0.35672 0.35820 0.35934 0.36364 Eigenvalues --- 0.37295 0.38478 0.41418 0.41618 0.42275 Eigenvalues --- 0.43043 0.43096 0.44019 0.45124 0.45174 Eigenvalues --- 0.46406 0.46666 0.46695 0.46931 0.47165 Eigenvalues --- 0.47642 0.48006 0.48442 0.48783 0.51128 Eigenvalues --- 0.52168 0.52935 0.53521 0.55392 0.58290 Eigenvalues --- 0.62319 0.63831 1.22127 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-5.04925615D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.65752 0.33918 0.05320 -0.05463 0.00472 Iteration 1 RMS(Cart)= 0.02082088 RMS(Int)= 0.00007311 Iteration 2 RMS(Cart)= 0.00013236 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29527 -0.00011 -0.00025 -0.00074 -0.00099 3.29427 R2 3.23531 0.00021 -0.00049 0.00150 0.00101 3.23631 R3 2.56798 0.00043 -0.00052 0.00156 0.00104 2.56902 R4 2.54797 -0.00071 0.00107 -0.00250 -0.00143 2.54653 R5 2.66490 -0.00050 0.00083 -0.00193 -0.00110 2.66380 R6 1.84141 -0.00022 0.00047 -0.00079 -0.00032 1.84109 R7 2.56882 -0.00004 0.00033 -0.00096 -0.00062 2.56819 R8 2.54902 0.00031 -0.00071 0.00168 0.00097 2.54999 R9 2.73604 -0.00058 0.00119 -0.00328 -0.00209 2.73394 R10 2.50569 0.00008 0.00002 0.00017 0.00018 2.50587 R11 2.56904 -0.00020 0.00019 -0.00073 -0.00054 2.56850 R12 2.50166 -0.00044 0.00105 -0.00263 -0.00158 2.50008 R13 2.46966 -0.00015 0.00032 -0.00058 -0.00026 2.46940 R14 2.60654 -0.00015 0.00033 -0.00095 -0.00062 2.60592 R15 2.20980 -0.00044 0.00023 -0.00074 -0.00052 2.20929 R16 2.04353 0.00005 0.00009 -0.00011 -0.00002 2.04351 R17 2.04449 0.00012 -0.00021 0.00071 0.00050 2.04499 R18 2.92965 -0.00015 0.00055 -0.00205 -0.00150 2.92814 R19 2.06363 0.00009 -0.00045 0.00121 0.00076 2.06440 R20 2.06345 0.00018 -0.00038 0.00131 0.00093 2.06438 R21 2.95276 -0.00024 0.00057 -0.00250 -0.00193 2.95083 R22 2.87217 0.00002 -0.00010 -0.00004 -0.00014 2.87203 R23 2.88892 -0.00002 -0.00004 0.00009 0.00005 2.88897 R24 2.83560 -0.00017 0.00068 -0.00206 -0.00138 2.83423 R25 2.06691 0.00033 -0.00029 0.00144 0.00115 2.06806 R26 2.06483 -0.00004 0.00007 -0.00018 -0.00011 2.06472 R27 2.06397 0.00008 -0.00019 0.00066 0.00047 2.06444 R28 2.06561 -0.00001 0.00005 -0.00021 -0.00016 2.06545 R29 2.59862 0.00002 -0.00010 0.00033 0.00023 2.59885 R30 2.04173 0.00001 0.00002 -0.00008 -0.00006 2.04168 R31 2.76583 -0.00000 -0.00005 0.00015 0.00009 2.76592 R32 2.69010 0.00033 -0.00056 0.00188 0.00132 2.69141 R33 2.65413 -0.00026 0.00040 -0.00136 -0.00096 2.65317 R34 2.65278 -0.00030 0.00053 -0.00180 -0.00127 2.65151 R35 2.61437 0.00003 -0.00011 0.00042 0.00031 2.61468 R36 2.05095 0.00014 -0.00025 0.00081 0.00056 2.05151 R37 2.65448 -0.00022 0.00040 -0.00140 -0.00100 2.65348 R38 2.04960 0.00005 -0.00009 0.00025 0.00016 2.04976 R39 2.65195 -0.00021 0.00032 -0.00112 -0.00079 2.65116 R40 2.61708 0.00005 -0.00015 0.00055 0.00040 2.61749 R41 2.04987 0.00003 -0.00002 0.00003 0.00001 2.04988 R42 2.04934 0.00002 -0.00007 0.00017 0.00011 2.04945 R43 2.63804 -0.00007 0.00013 -0.00048 -0.00035 2.63769 R44 2.63842 -0.00004 -0.00003 -0.00001 -0.00004 2.63838 R45 2.61996 0.00007 -0.00008 0.00014 0.00005 2.62002 R46 2.04589 -0.00006 0.00005 -0.00029 -0.00023 2.04566 R47 2.62030 -0.00002 -0.00003 -0.00017 -0.00020 2.62010 R48 2.62825 0.00008 -0.00007 0.00042 0.00035 2.62860 R49 2.04794 -0.00000 -0.00000 -0.00005 -0.00006 2.04789 R50 2.61845 -0.00009 0.00010 -0.00037 -0.00027 2.61818 R51 2.04827 0.00006 -0.00010 0.00034 0.00024 2.04851 A1 1.55980 -0.00009 0.00047 -0.00124 -0.00076 1.55903 A2 1.85540 0.00017 -0.00184 0.00481 0.00297 1.85837 A3 1.91466 -0.00020 -0.00027 0.00055 0.00027 1.91494 A4 2.10656 0.00035 0.00076 0.00087 0.00163 2.10819 A5 2.25849 -0.00015 -0.00041 -0.00124 -0.00165 2.25683 A6 1.77575 0.00013 0.00088 -0.00205 -0.00117 1.77458 A7 1.77878 0.00024 0.00041 -0.00093 -0.00053 1.77825 A8 1.95445 0.00010 -0.00016 0.00056 0.00040 1.95485 A9 2.02287 -0.00017 -0.00093 0.00216 0.00122 2.02410 A10 2.11392 0.00010 0.00044 -0.00105 -0.00061 2.11331 A11 2.14636 0.00007 0.00049 -0.00110 -0.00061 2.14575 A12 1.93264 0.00001 -0.00008 0.00028 0.00021 1.93285 A13 2.14076 -0.00001 -0.00013 0.00051 0.00038 2.14115 A14 2.20963 0.00000 0.00018 -0.00072 -0.00054 2.20909 A15 1.95890 0.00006 0.00015 0.00067 0.00083 1.95973 A16 1.89853 -0.00007 -0.00051 -0.00111 -0.00161 1.89691 A17 1.86350 0.00002 0.00027 0.00046 0.00073 1.86424 A18 1.93384 -0.00003 0.00068 -0.00126 -0.00059 1.93325 A19 1.91468 -0.00006 -0.00005 -0.00091 -0.00096 1.91371 A20 1.89197 0.00007 -0.00059 0.00229 0.00170 1.89367 A21 1.91420 -0.00019 -0.00008 -0.00118 -0.00126 1.91294 A22 1.92862 0.00012 0.00104 -0.00134 -0.00031 1.92831 A23 1.86457 0.00010 -0.00027 0.00149 0.00121 1.86579 A24 1.90980 0.00007 0.00011 -0.00086 -0.00075 1.90905 A25 1.91378 0.00026 0.00018 0.00235 0.00253 1.91631 A26 1.93244 -0.00036 -0.00098 -0.00039 -0.00137 1.93107 A27 1.93851 0.00004 0.00016 0.00001 0.00017 1.93868 A28 1.93203 0.00005 0.00185 -0.00419 -0.00235 1.92969 A29 1.88212 -0.00011 -0.00076 0.00034 -0.00042 1.88170 A30 1.92247 -0.00014 0.00041 -0.00218 -0.00178 1.92070 A31 1.90250 0.00007 -0.00106 0.00316 0.00210 1.90460 A32 1.88472 0.00010 -0.00070 0.00315 0.00245 1.88717 A33 1.92549 -0.00011 0.00052 -0.00154 -0.00102 1.92447 A34 1.93261 0.00008 -0.00056 0.00165 0.00109 1.93370 A35 1.93164 0.00001 0.00003 -0.00001 0.00003 1.93166 A36 1.89389 0.00002 -0.00013 0.00013 0.00000 1.89389 A37 1.89144 -0.00000 0.00037 -0.00117 -0.00079 1.89064 A38 1.88758 0.00001 -0.00024 0.00093 0.00069 1.88827 A39 1.98662 0.00007 -0.00028 0.00096 0.00068 1.98730 A40 2.13368 0.00031 -0.00013 0.00229 0.00216 2.13584 A41 2.16279 -0.00038 0.00036 -0.00317 -0.00281 2.15998 A42 1.93256 0.00000 -0.00026 0.00084 0.00058 1.93314 A43 2.10221 0.00003 -0.00017 -0.00000 -0.00017 2.10204 A44 2.24831 -0.00004 0.00041 -0.00083 -0.00042 2.24789 A45 1.99130 -0.00008 0.00023 -0.00111 -0.00088 1.99042 A46 2.08931 0.00001 0.00014 -0.00010 0.00004 2.08935 A47 2.20252 0.00007 -0.00038 0.00122 0.00085 2.20337 A48 2.11496 0.00007 -0.00041 0.00118 0.00077 2.11573 A49 2.09745 0.00003 0.00007 0.00002 0.00009 2.09754 A50 2.07077 -0.00010 0.00034 -0.00121 -0.00086 2.06991 A51 2.11125 0.00005 -0.00020 0.00064 0.00044 2.11169 A52 2.09694 -0.00008 0.00042 -0.00116 -0.00073 2.09620 A53 2.07495 0.00003 -0.00022 0.00050 0.00028 2.07524 A54 2.09182 0.00015 -0.00043 0.00146 0.00103 2.09285 A55 2.10005 0.00005 -0.00041 0.00116 0.00074 2.10079 A56 2.09131 -0.00020 0.00084 -0.00262 -0.00177 2.08953 A57 2.09583 0.00018 -0.00030 0.00136 0.00106 2.09689 A58 2.09756 0.00011 -0.00061 0.00161 0.00100 2.09857 A59 2.08979 -0.00029 0.00091 -0.00297 -0.00207 2.08772 A60 2.09197 0.00020 -0.00070 0.00220 0.00150 2.09347 A61 2.09133 -0.00020 0.00085 -0.00261 -0.00176 2.08957 A62 2.09989 -0.00000 -0.00015 0.00041 0.00026 2.10015 A63 2.11077 -0.00001 0.00008 -0.00012 -0.00005 2.11072 A64 2.08123 -0.00008 0.00057 -0.00152 -0.00095 2.08028 A65 2.09116 0.00009 -0.00065 0.00164 0.00099 2.09216 A66 2.10432 0.00006 0.00035 -0.00053 -0.00019 2.10414 A67 2.13639 -0.00014 -0.00008 -0.00020 -0.00029 2.13611 A68 2.04191 0.00008 -0.00020 0.00076 0.00056 2.04247 A69 2.09304 -0.00002 -0.00006 -0.00018 -0.00024 2.09280 A70 2.08983 -0.00007 0.00033 -0.00076 -0.00043 2.08940 A71 2.10030 0.00009 -0.00027 0.00094 0.00066 2.10097 A72 2.06905 0.00013 -0.00040 0.00091 0.00051 2.06956 A73 2.07524 -0.00007 0.00012 -0.00056 -0.00044 2.07479 A74 2.13890 -0.00006 0.00028 -0.00035 -0.00007 2.13883 A75 2.06177 0.00004 -0.00021 0.00033 0.00011 2.06188 A76 2.10155 -0.00009 0.00050 -0.00103 -0.00053 2.10102 A77 2.11987 0.00005 -0.00028 0.00070 0.00042 2.12029 A78 2.08128 -0.00001 -0.00000 0.00001 0.00001 2.08129 A79 2.11941 0.00007 -0.00031 0.00082 0.00051 2.11991 A80 2.08249 -0.00006 0.00031 -0.00082 -0.00051 2.08198 A81 2.08041 -0.00000 -0.00034 0.00061 0.00027 2.08068 A82 2.05314 0.00003 0.00015 0.00003 0.00018 2.05332 A83 2.14948 -0.00003 0.00019 -0.00056 -0.00038 2.14910 A84 3.14425 -0.00028 -0.00221 -0.00901 -0.01122 3.13303 A85 3.14011 0.00014 0.00228 0.00133 0.00361 3.14373 D1 -0.00108 0.00007 0.00209 -0.00171 0.00037 -0.00070 D2 3.12677 0.00006 -0.00105 0.00395 0.00290 3.12967 D3 0.00578 -0.00008 -0.00174 0.00069 -0.00105 0.00473 D4 -3.12189 -0.00002 -0.00099 0.00074 -0.00025 -3.12214 D5 1.22728 -0.00013 0.00701 -0.00615 0.00086 1.22814 D6 -0.87958 -0.00018 0.00626 -0.00346 0.00280 -0.87678 D7 -2.98296 0.00013 0.00702 -0.00313 0.00389 -2.97907 D8 0.00946 -0.00003 -0.00074 0.00029 -0.00046 0.00901 D9 3.06967 -0.00001 0.00003 0.00234 0.00238 3.07205 D10 -0.01153 0.00003 0.00047 0.00036 0.00083 -0.01070 D11 -3.13558 -0.00003 0.00184 -0.00397 -0.00214 -3.13772 D12 -3.06253 -0.00003 -0.00046 -0.00207 -0.00253 -3.06506 D13 0.09660 -0.00009 0.00090 -0.00640 -0.00550 0.09110 D14 -1.56119 0.00004 0.00034 0.00886 0.00920 -1.55199 D15 2.57573 0.00009 -0.00027 0.01080 0.01054 2.58627 D16 0.53739 0.00003 0.00054 0.00843 0.00898 0.54637 D17 1.48119 0.00008 0.00131 0.01149 0.01280 1.49399 D18 -0.66507 0.00012 0.00071 0.01343 0.01414 -0.65093 D19 -2.70342 0.00006 0.00152 0.01106 0.01258 -2.69084 D20 -0.00480 0.00002 0.00082 -0.00088 -0.00006 -0.00486 D21 3.12919 0.00000 0.00004 0.00039 0.00043 3.12962 D22 -0.00174 -0.00001 -0.00056 0.00110 0.00054 -0.00120 D23 -3.13557 0.00001 0.00024 -0.00020 0.00004 -3.13554 D24 0.00786 -0.00001 0.00003 -0.00083 -0.00080 0.00705 D25 3.13105 0.00005 -0.00140 0.00372 0.00232 3.13337 D26 -0.00397 -0.00004 -0.00182 0.00224 0.00042 -0.00355 D27 -3.13156 -0.00003 0.00139 -0.00359 -0.00219 -3.13375 D28 0.00864 -0.00002 0.00045 -0.00172 -0.00127 0.00738 D29 3.13976 -0.00000 0.00035 -0.00056 -0.00020 3.13956 D30 0.99168 0.00008 0.00374 0.00740 0.01114 1.00282 D31 3.10990 0.00015 0.00504 0.00446 0.00950 3.11939 D32 -1.05063 -0.00008 0.00401 0.00492 0.00893 -1.04170 D33 3.11791 0.00001 0.00368 0.00554 0.00922 3.12714 D34 -1.04706 0.00009 0.00498 0.00260 0.00758 -1.03948 D35 1.07561 -0.00014 0.00395 0.00306 0.00701 1.08262 D36 -1.07695 0.00004 0.00334 0.00701 0.01034 -1.06661 D37 1.04127 0.00012 0.00463 0.00406 0.00870 1.04996 D38 -3.11926 -0.00011 0.00361 0.00452 0.00813 -3.11112 D39 -1.02206 -0.00000 -0.00346 0.00262 -0.00084 -1.02290 D40 1.11937 -0.00012 -0.00153 -0.00310 -0.00463 1.11475 D41 -3.10561 -0.00004 -0.00179 -0.00145 -0.00324 -3.10885 D42 -3.13154 0.00011 -0.00408 0.00549 0.00140 -3.13014 D43 -0.99011 -0.00001 -0.00216 -0.00023 -0.00238 -0.99249 D44 1.06810 0.00007 -0.00242 0.00142 -0.00100 1.06710 D45 1.04026 -0.00003 -0.00376 0.00337 -0.00038 1.03988 D46 -3.10149 -0.00015 -0.00183 -0.00234 -0.00417 -3.10566 D47 -1.04328 -0.00007 -0.00209 -0.00070 -0.00279 -1.04607 D48 -0.02066 -0.00007 -0.00377 -0.00878 -0.01255 -0.03321 D49 -3.12519 -0.00016 -0.00585 -0.00963 -0.01549 -3.14068 D50 2.05257 -0.00011 -0.00393 -0.00805 -0.01198 2.04058 D51 -1.05197 -0.00019 -0.00601 -0.00891 -0.01492 -1.06689 D52 -2.12160 -0.00008 -0.00429 -0.00784 -0.01214 -2.13374 D53 1.05705 -0.00016 -0.00638 -0.00870 -0.01508 1.04197 D54 1.02069 -0.00001 0.00315 -0.00896 -0.00581 1.01488 D55 3.11761 -0.00001 0.00297 -0.00873 -0.00576 3.11184 D56 -1.07254 0.00006 0.00232 -0.00650 -0.00417 -1.07671 D57 -1.12626 -0.00000 0.00040 -0.00210 -0.00170 -1.12796 D58 0.97066 0.00000 0.00022 -0.00188 -0.00166 0.96900 D59 3.06370 0.00007 -0.00043 0.00036 -0.00007 3.06363 D60 3.09200 -0.00009 0.00165 -0.00656 -0.00490 3.08710 D61 -1.09427 -0.00008 0.00147 -0.00633 -0.00486 -1.09913 D62 0.99877 -0.00001 0.00083 -0.00410 -0.00327 0.99550 D63 2.32928 -0.00009 0.00138 -0.01478 -0.01340 2.31588 D64 -0.82746 -0.00011 -0.00209 -0.00849 -0.01059 -0.83805 D65 -1.80317 -0.00011 0.00314 -0.01915 -0.01602 -1.81918 D66 1.32328 -0.00012 -0.00034 -0.01287 -0.01320 1.31007 D67 0.27267 -0.00005 0.00167 -0.01470 -0.01303 0.25964 D68 -2.88408 -0.00006 -0.00181 -0.00841 -0.01022 -2.89429 D69 -0.00934 0.00007 0.00113 0.00040 0.00153 -0.00781 D70 -3.13965 0.00005 0.00122 -0.00084 0.00039 -3.13926 D71 3.11685 0.00001 0.00030 0.00035 0.00065 3.11749 D72 -0.01347 -0.00001 0.00039 -0.00089 -0.00050 -0.01396 D73 3.00445 0.00000 0.00080 0.00088 0.00168 3.00613 D74 -0.13953 -0.00000 0.00071 0.00089 0.00161 -0.13793 D75 -0.14900 0.00002 0.00070 0.00217 0.00288 -0.14612 D76 2.99020 0.00002 0.00061 0.00219 0.00280 2.99301 D77 3.13495 -0.00001 0.00021 -0.00070 -0.00050 3.13445 D78 -0.01688 -0.00002 0.00074 -0.00206 -0.00132 -0.01820 D79 -0.00429 -0.00001 0.00029 -0.00072 -0.00043 -0.00471 D80 3.12707 -0.00002 0.00083 -0.00207 -0.00125 3.12582 D81 -3.13611 0.00001 -0.00022 0.00080 0.00058 -3.13553 D82 -0.00156 0.00001 -0.00039 0.00114 0.00075 -0.00081 D83 0.00315 0.00001 -0.00031 0.00082 0.00051 0.00366 D84 3.13770 0.00001 -0.00048 0.00116 0.00068 3.13839 D85 0.00252 0.00000 0.00001 -0.00002 -0.00001 0.00251 D86 3.13903 0.00000 0.00008 -0.00018 -0.00010 3.13893 D87 -3.12896 0.00001 -0.00052 0.00133 0.00081 -3.12816 D88 0.00755 0.00001 -0.00045 0.00116 0.00071 0.00826 D89 3.14030 0.00000 -0.00031 0.00067 0.00036 3.14066 D90 0.00044 0.00000 -0.00030 0.00068 0.00038 0.00081 D91 0.00377 0.00000 -0.00038 0.00082 0.00044 0.00421 D92 -3.13610 0.00000 -0.00037 0.00083 0.00046 -3.13563 D93 -3.14142 -0.00000 0.00030 -0.00057 -0.00028 3.14149 D94 0.00245 -0.00001 0.00045 -0.00107 -0.00062 0.00183 D95 -0.00155 -0.00000 0.00029 -0.00058 -0.00030 -0.00185 D96 -3.14088 -0.00001 0.00044 -0.00108 -0.00064 -3.14152 D97 -0.00027 -0.00000 0.00002 -0.00017 -0.00015 -0.00042 D98 -3.13478 -0.00000 0.00018 -0.00050 -0.00032 -3.13510 D99 3.13904 0.00000 -0.00013 0.00032 0.00019 3.13923 D100 0.00453 0.00000 0.00004 -0.00001 0.00002 0.00455 D101 -3.10651 -0.00003 -0.00072 -0.00152 -0.00224 -3.10875 D102 0.02970 -0.00008 -0.00004 -0.00400 -0.00404 0.02566 D103 -0.00002 0.00004 0.00126 -0.00073 0.00053 0.00050 D104 3.13618 -0.00000 0.00194 -0.00321 -0.00127 3.13491 D105 -0.01699 -0.00010 0.00048 -0.00261 -0.00212 -0.01912 D106 3.10567 0.00005 0.00077 0.00247 0.00324 3.10891 D107 -3.12278 -0.00018 -0.00154 -0.00341 -0.00495 -3.12773 D108 -0.00011 -0.00003 -0.00126 0.00167 0.00041 0.00030 D109 3.14016 -0.00001 -0.00059 0.00065 0.00006 3.14021 D110 0.00027 -0.00002 -0.00044 -0.00046 -0.00090 -0.00063 D111 0.00398 0.00003 -0.00128 0.00314 0.00186 0.00585 D112 -3.13590 0.00002 -0.00113 0.00203 0.00090 -3.13499 D113 -3.14025 -0.00002 -0.00031 -0.00033 -0.00065 -3.14090 D114 0.00002 0.00001 0.00033 -0.00049 -0.00016 -0.00014 D115 -0.00038 -0.00001 -0.00046 0.00078 0.00032 -0.00006 D116 3.13989 0.00002 0.00018 0.00063 0.00081 3.14070 D117 0.00023 0.00003 0.00049 0.00012 0.00061 0.00084 D118 3.13830 0.00006 0.00054 0.00110 0.00164 3.13994 D119 -3.14002 -0.00000 -0.00016 0.00028 0.00012 -3.13991 D120 -0.00196 0.00003 -0.00011 0.00126 0.00115 -0.00081 D121 3.12295 0.00014 0.00066 0.00363 0.00429 3.12724 D122 0.00001 -0.00001 0.00038 -0.00138 -0.00099 -0.00099 D123 -0.01519 0.00011 0.00061 0.00267 0.00328 -0.01191 D124 -3.13813 -0.00004 0.00033 -0.00234 -0.00201 -3.14014 Item Value Threshold Converged? Maximum Force 0.000709 0.000002 NO RMS Force 0.000135 0.000001 NO Maximum Displacement 0.081431 0.000006 NO RMS Displacement 0.020840 0.000004 NO Predicted change in Energy=-2.533572D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.936431 8.044913 6.716381 2 9 0 -1.998463 10.805656 2.878196 3 9 0 2.375101 9.482005 -0.052495 4 8 0 1.117711 8.389622 4.441162 5 7 0 1.130847 11.201781 5.028376 6 7 0 2.231172 10.941903 5.782504 7 7 0 2.635488 12.641858 4.322665 8 7 0 -0.474568 7.348720 6.505928 9 7 0 3.668993 4.126947 12.052991 10 6 0 3.092915 11.835738 5.316814 11 6 0 1.396203 12.205798 4.166745 12 6 0 -0.056980 10.384164 5.145124 13 6 0 -0.029607 9.167721 4.185702 14 6 0 -1.323211 8.317347 4.390098 15 6 0 -1.328678 7.095282 3.471570 16 6 0 -1.449255 7.885674 5.820901 17 6 0 -2.169169 7.341731 8.076450 18 6 0 -0.858705 7.035828 7.792848 19 6 0 2.903306 4.624546 11.322974 20 6 0 0.104284 6.422037 8.708395 21 6 0 -0.198519 6.237892 10.066927 22 6 0 0.712211 5.649476 10.926438 23 6 0 1.961683 5.229769 10.442351 24 6 0 2.277222 5.412076 9.087573 25 6 0 1.356867 6.001247 8.236476 26 6 0 0.073818 9.648576 2.747678 27 6 0 1.188230 9.328188 1.970688 28 6 0 1.286915 9.806503 0.673102 29 6 0 0.311009 10.604663 0.096111 30 6 0 -0.805314 10.930860 0.859190 31 6 0 -0.902036 10.452894 2.156012 32 1 0 4.093499 11.909553 5.720260 33 1 0 0.662412 12.585013 3.467590 34 1 0 0.975583 7.963238 5.305564 35 1 0 -2.182105 8.951143 4.148750 36 1 0 -2.718756 7.181127 8.992663 37 1 0 -1.154702 6.567719 10.461239 38 1 0 0.468643 5.514397 11.974759 39 1 0 3.241945 5.088419 8.711757 40 1 0 1.599720 6.136095 7.188134 41 1 0 1.974370 8.712226 2.388315 42 1 0 0.424552 10.959983 -0.921362 43 1 0 -1.599877 11.552457 0.462457 44 1 0 -0.932253 11.009097 4.953386 45 1 0 -0.100035 10.035293 6.179444 46 1 0 -0.447617 6.476954 3.659149 47 1 0 -2.220943 6.487779 3.639671 48 1 0 -1.316833 7.401103 2.422306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820078 0.000000 3 F 8.723262 5.428542 0.000000 4 O 4.661707 4.241536 4.792420 0.000000 5 N 5.418296 3.817430 5.506455 2.872844 0.000000 6 N 5.997399 5.132580 6.016580 3.090814 1.359029 7 N 7.609735 5.189570 5.403193 4.516547 2.199044 8 N 2.567050 5.237661 7.462200 2.807505 4.427934 9 N 9.352085 12.684718 13.300135 9.089520 10.287890 10 C 7.258248 5.738472 5.906335 4.067421 2.082021 11 C 6.525744 3.891595 5.116568 3.836152 1.349397 12 C 4.028919 3.014295 5.808971 2.419433 1.446741 13 C 4.014307 2.875552 4.883002 1.409623 2.488805 14 C 2.843992 2.988895 5.896658 2.442526 3.840541 15 C 3.743724 3.816750 5.642115 2.932617 5.033512 16 C 1.743254 4.181798 7.188237 2.957525 4.275697 17 C 1.712584 6.248981 9.555674 5.011684 5.922909 18 C 2.548329 6.297972 8.831234 4.119803 5.381058 19 C 8.186706 11.556286 12.380436 8.045091 9.274891 20 C 3.980928 7.591368 9.553701 4.807047 6.119013 21 C 4.689098 8.705292 10.933914 6.165357 7.196832 22 C 6.064264 9.935197 11.746934 7.052066 8.111133 23 C 6.767526 10.197535 11.331117 6.834561 8.103477 24 C 6.303694 9.269765 10.005735 5.639093 7.163235 25 C 4.991961 7.940513 9.047625 4.490650 6.114617 26 C 5.232967 2.377019 3.628308 2.354266 2.954884 27 C 6.417261 3.627878 2.350657 2.643695 3.586517 28 C 7.580308 4.080987 1.347568 4.029201 4.575977 29 C 7.805521 3.621334 2.354341 4.943344 5.035467 30 C 6.868555 2.348546 3.611840 4.794418 4.604805 31 C 5.543835 1.359465 4.069368 3.682171 3.597766 32 H 8.083787 6.812336 6.493887 4.783442 3.123612 33 H 6.642200 3.254804 4.995294 4.330871 2.137479 34 H 4.159439 4.776652 5.742307 0.974265 3.254089 35 H 2.825419 2.255493 6.220965 3.360000 4.100581 36 H 2.444375 7.144420 10.632794 6.074134 6.833789 37 H 4.402343 8.727805 11.466960 6.687639 7.497617 38 H 6.756373 10.808861 12.807471 8.089702 9.002060 39 H 7.134053 9.704592 9.842109 5.800714 7.442931 40 H 4.943966 7.302553 8.013927 3.585606 5.526804 41 H 6.579775 4.517282 2.590501 2.247692 3.725499 42 H 8.839059 4.509042 2.596920 5.986977 5.996391 43 H 7.293888 2.559761 4.511363 5.763584 5.331739 44 H 3.988894 2.341923 6.191078 3.365468 2.073434 45 H 3.506431 3.885322 6.728261 2.685659 2.049566 46 H 4.242566 4.663976 5.547465 2.592314 5.166267 47 H 3.521752 4.390148 6.612194 3.925049 5.948513 48 H 4.634293 3.501919 4.907665 3.313602 5.218036 6 7 8 9 10 6 N 0.000000 7 N 2.276939 0.000000 8 N 4.555802 6.515857 0.000000 9 N 9.371764 11.546851 7.636677 0.000000 10 C 1.326051 1.359191 5.854423 10.253459 0.000000 11 C 2.214788 1.322984 5.706380 11.516349 2.082891 12 C 2.439870 3.608740 3.352624 10.037643 3.472519 13 C 3.287646 4.380766 2.981644 10.049044 4.260032 14 C 4.632572 5.863211 2.476927 10.059895 5.721892 15 C 5.727952 6.870478 3.162445 10.364772 6.739980 16 C 4.784093 6.446016 1.306750 8.897384 6.040565 17 C 6.130777 8.078798 2.310468 7.760918 7.449915 18 C 5.370870 7.461845 1.378995 6.863706 6.692174 19 C 8.429565 10.646753 6.483448 1.169104 9.386757 20 C 5.789099 8.020460 2.458591 5.400085 7.052865 21 C 6.810829 9.057533 3.740435 4.833032 8.045682 22 C 7.535057 9.808273 4.882293 3.511378 8.683633 23 C 7.376671 9.635540 5.091238 2.593315 8.437396 24 C 6.442405 8.666166 4.241206 3.518848 7.493158 25 C 5.585380 7.813482 2.857383 4.839909 6.751265 26 C 3.941705 4.242932 4.440102 11.401865 4.527592 27 C 4.268694 4.313555 5.220306 11.612921 4.594801 28 C 5.318528 4.814270 6.570036 12.939611 5.379915 29 C 6.011308 5.236137 7.232154 14.007278 6.042375 30 C 5.784410 5.173229 6.695280 13.842465 5.990443 31 C 4.817424 4.690419 5.361007 12.604052 5.278500 32 H 2.099639 2.148333 6.502746 10.042542 1.081381 33 H 3.243401 2.151143 6.159788 12.421253 3.144581 34 H 3.267478 5.060716 1.980264 8.215800 4.413556 35 H 5.109725 6.071312 3.322609 10.953778 6.124631 36 H 6.996452 8.960826 3.353851 7.713427 8.303783 37 H 7.244873 9.430948 4.088647 5.635519 8.500552 38 H 8.420709 10.679441 5.844870 3.489037 9.548528 39 H 6.623100 8.757074 4.877203 3.502948 7.554745 40 H 5.046812 7.183918 2.497706 5.655564 6.182023 41 H 4.069143 4.429537 4.981083 10.830627 4.425334 42 H 6.943056 5.934371 8.307483 15.018343 6.841195 43 H 6.584270 5.833208 7.447232 14.739052 6.757761 44 H 3.270964 3.973976 4.002277 10.905955 4.125214 45 H 2.532593 4.210094 2.732131 9.143997 3.765723 46 H 5.623194 6.924725 2.977390 9.639792 6.633233 47 H 6.652239 7.869186 3.465036 10.537971 7.723378 48 H 6.034612 6.833573 4.169907 11.328224 6.891303 11 12 13 14 15 11 C 0.000000 12 C 2.527314 0.000000 13 C 3.356070 1.549507 0.000000 14 C 4.750279 2.538727 1.561514 0.000000 15 C 5.833148 3.903170 2.548053 1.528780 0.000000 16 C 5.431053 2.938972 2.516529 1.499808 2.481655 17 C 7.187268 4.723390 4.801030 3.905978 4.687439 18 C 6.705358 4.343336 4.271285 3.665620 4.347166 19 C 10.533678 8.949991 8.954500 8.919922 9.255202 20 C 7.466427 5.331168 5.292585 4.927233 5.470920 21 C 8.542317 6.437060 6.572764 6.149427 6.746192 22 C 9.441751 7.512158 7.639756 7.347396 7.863246 23 C 9.400425 7.661815 7.656263 7.546750 7.930851 24 C 8.434773 6.761143 6.592015 6.593177 6.882963 25 C 7.420291 5.546655 5.325189 5.228935 5.577937 26 C 3.209647 2.511164 1.519813 2.534049 3.001721 27 C 3.625818 3.569688 2.532818 3.630797 3.684202 28 C 4.239587 4.705180 3.805211 4.779791 4.692917 29 C 4.506810 5.067205 4.348055 5.132330 5.137904 30 C 4.172776 4.384987 3.843965 4.423345 4.670129 31 C 3.521026 3.107030 2.555865 3.119149 3.631291 32 H 3.126752 4.459155 5.183870 6.634306 7.591693 33 H 1.082160 2.859262 3.559840 4.796529 5.839658 34 H 4.412838 2.636817 1.927505 2.499585 3.070260 35 H 4.837085 2.749994 2.163682 1.094370 2.152007 36 H 8.091335 5.669926 5.855336 4.941877 5.694046 37 H 8.826988 6.635611 6.885362 6.320471 7.011709 38 H 10.324742 8.404453 8.617681 8.282171 8.833673 39 H 8.644130 7.186702 6.915846 7.067062 7.237240 40 H 6.783178 4.996462 4.567281 4.596780 4.827876 41 H 3.962592 3.810742 2.730202 3.877771 3.833807 42 H 5.327756 6.112748 5.431443 6.184643 6.107994 43 H 4.808856 5.066834 4.692043 5.095963 5.384675 44 H 2.733606 1.092432 2.189697 2.777708 4.203675 45 H 3.316742 1.092421 2.175465 2.765729 4.181604 46 H 6.039617 4.198452 2.773485 2.165179 1.092604 47 H 6.786552 4.704353 3.504596 2.171724 1.092454 48 H 5.786945 4.230794 2.808462 2.170657 1.092988 16 17 18 19 20 16 C 0.000000 17 C 2.429332 0.000000 18 C 2.227008 1.375253 0.000000 19 C 7.736444 6.607043 5.694629 0.000000 20 C 3.590729 2.532544 1.463664 4.231020 0.000000 21 C 4.723162 3.010634 2.498796 3.715086 1.403997 22 C 5.978213 4.391869 3.769501 2.451249 2.426138 23 C 6.328202 5.207861 4.270399 1.424235 2.806785 24 C 5.538634 4.951397 3.761239 2.451368 2.425996 25 C 4.154563 3.775637 2.485141 3.716619 1.403117 26 C 3.856459 6.224816 5.757586 10.333566 6.778025 27 C 4.884805 7.245583 6.583496 10.608063 7.417368 28 C 6.138081 8.534001 7.935434 11.953459 8.798815 29 C 6.577587 8.971278 8.564145 12.981690 9.576457 30 C 5.857166 8.175010 7.952971 12.767703 9.097630 31 C 4.507935 6.807096 6.591824 11.510147 7.758493 32 H 6.850099 8.101706 7.250734 9.267054 7.413206 33 H 5.664009 7.533356 7.198272 11.406038 8.109242 34 H 2.480208 4.237163 3.226653 7.146483 3.835847 35 H 2.113855 4.244668 4.324266 9.800528 5.693357 36 H 3.488280 1.080410 2.218210 6.601064 2.937104 37 H 4.832857 2.704710 2.725261 4.581041 2.163038 38 H 6.868134 5.049160 4.643811 2.672872 3.409649 39 H 6.179728 5.895862 4.631644 2.673633 3.409321 40 H 3.771817 4.055513 2.686829 4.591408 2.151577 41 H 4.918033 7.169523 6.328160 9.869153 6.977506 42 H 7.643339 10.038912 9.642780 14.007347 10.650246 43 H 6.494682 8.719357 8.641985 13.646444 9.860064 44 H 3.282628 4.973235 4.884140 9.800289 6.017941 45 H 2.563164 3.890402 3.489333 8.046872 4.415083 46 H 2.767841 4.819142 4.191516 8.567049 5.079616 47 H 2.703216 4.518509 4.405103 9.421397 5.577003 48 H 3.435520 5.718335 5.402410 10.234293 6.518670 21 22 23 24 25 21 C 0.000000 22 C 1.383627 0.000000 23 C 2.413241 1.404163 0.000000 24 C 2.787544 2.426323 1.402934 0.000000 25 C 2.413665 2.788408 2.413890 1.385114 0.000000 26 C 8.079501 9.126471 9.071818 7.937077 6.713876 27 C 8.776223 9.693554 9.442688 8.195846 7.096272 28 C 10.158023 11.078902 10.809257 9.544371 8.466965 29 C 10.897040 11.916830 11.775351 10.567655 9.410144 30 C 10.352515 11.469324 11.488938 10.376188 9.132385 31 C 8.991315 10.129117 10.205163 9.141338 7.867138 32 H 8.335626 8.816233 8.453538 7.540216 6.980586 33 H 9.196651 10.185213 10.219345 9.254342 8.159076 34 H 5.198645 6.084167 5.901765 4.744079 3.547539 35 H 6.805965 8.075589 8.404108 7.536748 6.159198 36 H 2.897469 4.225752 5.274078 5.300787 4.309830 37 H 1.085612 2.131888 3.391508 3.873057 3.402711 38 H 2.146713 1.084688 2.158345 3.408411 3.873077 39 H 3.872282 3.408688 2.157315 1.084750 2.147712 40 H 3.395803 3.872905 3.397407 2.142681 1.084520 41 H 8.354930 9.158222 8.774689 7.474140 6.475469 42 H 11.976178 12.986709 12.819208 11.592689 10.455825 43 H 11.065904 12.234616 12.339343 11.275140 9.999682 44 H 7.032145 8.191896 8.479637 7.662824 6.410719 45 H 5.435299 6.513761 6.746563 5.956735 4.756834 46 H 6.417072 7.405634 7.305616 6.166563 4.943115 47 H 6.742570 7.899565 8.084145 7.146346 5.845345 48 H 7.813061 8.916585 8.932216 7.829383 6.550790 26 27 28 29 30 26 C 0.000000 27 C 1.395807 0.000000 28 C 2.408404 1.386453 0.000000 29 C 2.828634 2.431654 1.386496 0.000000 30 C 2.446122 2.788943 2.382483 1.390996 0.000000 31 C 1.396169 2.380866 2.721828 2.395350 1.385479 32 H 5.486902 5.400307 6.146017 6.902247 6.970381 33 H 3.080159 3.622721 3.989898 3.925830 3.419677 34 H 3.193168 3.609668 4.995423 5.878536 5.634591 35 H 2.745652 4.030543 4.984563 5.037224 4.078730 36 H 7.272319 8.317605 9.599641 10.002436 9.158338 37 H 8.396426 9.230330 10.595227 11.219675 10.552650 38 H 10.118614 10.730529 12.116897 12.924316 12.430483 39 H 8.148761 8.224074 9.523782 10.641837 10.591375 40 H 5.863749 6.130296 7.484342 8.480900 8.296354 41 H 2.148951 1.082515 2.147555 3.406213 3.871331 42 H 3.912116 3.407332 2.148605 1.083695 2.164205 43 H 3.412953 3.872424 3.380280 2.164257 1.084025 44 H 2.779990 4.027207 4.969081 5.030148 4.096911 45 H 3.457860 4.457943 5.682938 6.123731 5.441008 46 H 3.340937 3.695461 4.796975 5.505336 5.273044 47 H 4.006522 4.740875 5.667410 5.993024 5.429185 48 H 2.662877 3.192641 3.952868 4.280637 3.894120 31 32 33 34 35 31 C 0.000000 32 H 6.307225 0.000000 33 H 2.951892 4.159703 0.000000 34 H 4.432101 5.046461 4.983676 0.000000 35 H 2.804432 7.113722 4.664790 3.505021 0.000000 36 H 7.793891 8.914789 8.435681 5.277741 5.185022 37 H 9.172526 8.863164 9.403236 5.750355 6.825232 38 H 11.075889 9.651754 11.063593 7.122638 8.948972 39 H 9.430162 7.496804 9.505483 5.000313 8.072298 40 H 7.086310 6.458050 7.503968 2.696677 5.609327 41 H 3.370104 5.080892 4.229013 3.173153 4.520233 42 H 3.389278 7.646829 4.686171 6.932439 6.044513 43 H 2.136386 7.757998 3.900634 6.555240 4.549129 44 H 2.852294 5.163051 2.689620 3.611249 2.538650 45 H 4.123786 4.616213 3.799546 2.492796 3.103887 46 H 4.274812 7.374485 6.211058 2.635379 3.061008 47 H 4.434287 8.578850 6.746822 3.894863 2.515717 48 H 3.091343 7.776523 5.646500 3.726171 2.476274 36 37 38 39 40 36 H 0.000000 37 H 2.231423 0.000000 38 H 4.672301 2.456721 0.000000 39 H 6.323629 4.957774 4.303469 0.000000 40 H 4.795587 4.299576 4.957582 2.473046 0.000000 41 H 8.245430 8.919759 10.217301 7.397610 5.460318 42 H 11.065624 12.302424 13.998796 11.627981 9.508671 43 H 9.650121 11.181298 13.163208 11.544608 9.209187 44 H 5.844717 7.078967 9.025183 8.161109 5.928839 45 H 4.787292 5.609827 7.372080 6.484828 4.371540 46 H 5.839547 6.839345 8.421129 6.408568 4.094082 47 H 5.420616 6.904857 8.812209 7.584682 5.226158 48 H 6.721858 8.083642 9.899341 8.104823 5.728843 41 42 43 44 45 41 H 0.000000 42 H 4.290491 0.000000 43 H 4.954905 2.522755 0.000000 44 H 4.505959 6.029593 4.572680 0.000000 45 H 4.519549 7.179951 6.102070 1.773161 0.000000 46 H 3.532347 6.468331 6.107967 4.738169 4.374297 47 H 4.910673 6.913919 6.010938 4.881484 4.851140 48 H 3.542911 5.184416 4.599441 4.424014 4.747173 46 47 48 46 H 0.000000 47 H 1.773467 0.000000 48 H 1.771826 1.770185 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): 0.2367552 0.0715712 0.0647955 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 3123.6095972057 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-28393.chk" B after Tr= -0.006172 0.005702 -0.006831 Rot= 1.000000 -0.000207 0.000067 0.000239 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= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2026. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 1281 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1501. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1281 223. Error on total polarization charges = 0.00905 SCF Done: E(RM06L) = -1795.28669444 A.U. after 10 cycles NFock= 10 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 0.000198640 -0.000123380 0.000141913 2 9 0.000171340 0.000273272 0.000101250 3 9 -0.000091158 0.000042631 0.000073300 4 8 0.000178697 0.000173303 -0.000576925 5 7 -0.000511557 -0.000295698 -0.000116332 6 7 0.000014833 0.000554788 -0.000461710 7 7 -0.000067259 -0.000286020 0.000321800 8 7 -0.000053425 -0.000307928 0.000170025 9 7 0.000315072 -0.000036847 -0.000153955 10 6 0.001016491 0.000001618 0.000298031 11 6 -0.000385207 0.000152769 -0.000169152 12 6 -0.000034376 0.000325081 -0.000038904 13 6 0.000447357 -0.000325141 0.000246899 14 6 -0.000323150 -0.000193308 0.000020737 15 6 -0.000069623 0.000009921 -0.000064744 16 6 -0.000203962 0.000105676 -0.000035122 17 6 0.000005070 -0.000022669 0.000237246 18 6 -0.000235860 0.000143254 0.000038003 19 6 -0.000743545 0.000128415 0.000276666 20 6 -0.000135157 0.000053653 0.000002668 21 6 -0.000080247 -0.000033216 0.000289575 22 6 -0.000265479 0.000075945 0.000220465 23 6 0.000403484 -0.000041737 -0.000324310 24 6 0.000035613 0.000063478 -0.000243035 25 6 0.000350158 -0.000140783 -0.000088029 26 6 0.000015208 0.000074558 0.000083595 27 6 0.000004832 0.000117719 0.000059860 28 6 0.000263065 -0.000131474 -0.000220011 29 6 -0.000201424 0.000097049 0.000126975 30 6 0.000004189 0.000057335 -0.000058706 31 6 0.000058597 -0.000150131 -0.000102009 32 1 0.000070696 0.000015245 0.000043285 33 1 -0.000074107 -0.000122772 0.000076860 34 1 -0.000134177 0.000087751 -0.000041051 35 1 0.000139204 -0.000354978 0.000100965 36 1 -0.000030606 -0.000033612 0.000035726 37 1 0.000062773 -0.000045029 0.000029993 38 1 -0.000080987 0.000026819 0.000011419 39 1 0.000041731 0.000009580 -0.000092246 40 1 0.000059738 -0.000047199 0.000008397 41 1 0.000003122 -0.000021907 0.000034695 42 1 0.000014274 -0.000000798 -0.000013872 43 1 0.000022499 -0.000016206 0.000004622 44 1 -0.000076517 -0.000039748 -0.000103012 45 1 -0.000176375 0.000084003 -0.000091789 46 1 0.000023132 0.000031593 0.000030137 47 1 0.000076785 0.000082235 -0.000010802 48 1 -0.000022403 -0.000017110 -0.000079390 ------------------------------------------------------------------- Cartesian Forces: Max 0.001016491 RMS 0.000204864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000890200 RMS 0.000178776 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= -4.70D-06 DEPred=-2.53D-05 R= 1.86D-01 Trust test= 1.86D-01 RLast= 6.63D-02 DXMaxT set to 4.24D-01 ITU= 0 1 1 -1 1 0 Eigenvalues --- 0.00154 0.00374 0.00426 0.00751 0.00801 Eigenvalues --- 0.01059 0.01232 0.01304 0.01503 0.01591 Eigenvalues --- 0.01686 0.01736 0.01804 0.01842 0.02005 Eigenvalues --- 0.02044 0.02050 0.02073 0.02124 0.02133 Eigenvalues --- 0.02155 0.02169 0.02173 0.02174 0.02201 Eigenvalues --- 0.02208 0.02217 0.02219 0.02230 0.02237 Eigenvalues --- 0.02245 0.02256 0.02260 0.02322 0.02431 Eigenvalues --- 0.02466 0.02509 0.03452 0.04284 0.04476 Eigenvalues --- 0.04998 0.05337 0.05408 0.05585 0.05628 Eigenvalues --- 0.05907 0.07102 0.07712 0.09517 0.12581 Eigenvalues --- 0.15488 0.15966 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16004 0.16065 0.16131 0.17127 Eigenvalues --- 0.18199 0.18847 0.20905 0.21450 0.21979 Eigenvalues --- 0.22373 0.22808 0.23266 0.23486 0.23627 Eigenvalues --- 0.23794 0.23969 0.24565 0.24920 0.24977 Eigenvalues --- 0.24994 0.24997 0.25000 0.25178 0.25401 Eigenvalues --- 0.26623 0.27685 0.29496 0.29569 0.29996 Eigenvalues --- 0.30740 0.33184 0.33995 0.34344 0.34460 Eigenvalues --- 0.34475 0.34569 0.34680 0.35088 0.35223 Eigenvalues --- 0.35393 0.35430 0.35469 0.35498 0.35535 Eigenvalues --- 0.35661 0.35687 0.35928 0.36266 0.37028 Eigenvalues --- 0.37914 0.39033 0.41438 0.41698 0.42266 Eigenvalues --- 0.43070 0.43223 0.43928 0.45150 0.46077 Eigenvalues --- 0.46589 0.46663 0.46762 0.46933 0.47163 Eigenvalues --- 0.47653 0.48015 0.48614 0.50114 0.51447 Eigenvalues --- 0.52125 0.52958 0.53594 0.55210 0.58452 Eigenvalues --- 0.63190 0.64328 1.22081 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-5.20284505D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.10511 0.63120 -0.46403 -0.09748 -0.04499 RFO-DIIS coefs: -0.12981 Iteration 1 RMS(Cart)= 0.01580010 RMS(Int)= 0.00004924 Iteration 2 RMS(Cart)= 0.00008390 RMS(Int)= 0.00000276 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29427 0.00012 -0.00102 0.00060 -0.00042 3.29385 R2 3.23631 -0.00008 0.00028 -0.00035 -0.00007 3.23624 R3 2.56902 -0.00001 0.00012 -0.00013 -0.00001 2.56900 R4 2.54653 -0.00012 0.00022 -0.00002 0.00019 2.54673 R5 2.66380 -0.00022 0.00035 -0.00028 0.00007 2.66387 R6 1.84109 -0.00005 0.00031 -0.00013 0.00018 1.84127 R7 2.56819 0.00034 -0.00056 0.00073 0.00018 2.56837 R8 2.54999 -0.00013 0.00016 -0.00040 -0.00024 2.54976 R9 2.73394 0.00008 -0.00030 0.00044 0.00014 2.73409 R10 2.50587 0.00007 0.00008 0.00004 0.00012 2.50599 R11 2.56850 0.00002 -0.00012 0.00009 -0.00003 2.56846 R12 2.50008 0.00047 -0.00055 0.00095 0.00040 2.50047 R13 2.46940 0.00019 0.00012 0.00010 0.00022 2.46962 R14 2.60592 0.00021 -0.00024 0.00038 0.00013 2.60605 R15 2.20929 0.00013 -0.00012 0.00014 0.00001 2.20930 R16 2.04351 0.00008 -0.00011 0.00023 0.00012 2.04364 R17 2.04499 -0.00004 0.00013 -0.00014 -0.00001 2.04498 R18 2.92814 0.00014 -0.00099 0.00091 -0.00007 2.92807 R19 2.06440 0.00006 0.00043 -0.00036 0.00007 2.06446 R20 2.06438 -0.00011 0.00035 -0.00038 -0.00003 2.06435 R21 2.95083 0.00089 -0.00115 0.00191 0.00076 2.95160 R22 2.87203 0.00004 -0.00030 0.00025 -0.00005 2.87198 R23 2.88897 -0.00002 0.00012 -0.00013 -0.00001 2.88896 R24 2.83423 0.00060 -0.00083 0.00133 0.00050 2.83472 R25 2.06806 -0.00034 0.00022 -0.00040 -0.00019 2.06787 R26 2.06472 0.00000 0.00002 -0.00000 0.00002 2.06474 R27 2.06444 -0.00011 0.00022 -0.00028 -0.00007 2.06437 R28 2.06545 0.00007 -0.00015 0.00018 0.00004 2.06549 R29 2.59885 -0.00017 0.00018 -0.00026 -0.00008 2.59877 R30 2.04168 0.00005 -0.00008 0.00011 0.00004 2.04172 R31 2.76592 -0.00008 0.00010 -0.00017 -0.00007 2.76585 R32 2.69141 -0.00025 0.00048 -0.00060 -0.00011 2.69130 R33 2.65317 0.00022 -0.00033 0.00043 0.00010 2.65327 R34 2.65151 0.00035 -0.00059 0.00074 0.00015 2.65166 R35 2.61468 -0.00024 0.00027 -0.00039 -0.00012 2.61455 R36 2.05151 -0.00006 0.00013 -0.00017 -0.00003 2.05148 R37 2.65348 0.00028 -0.00049 0.00061 0.00012 2.65360 R38 2.04976 0.00003 -0.00001 0.00003 0.00002 2.04978 R39 2.65116 0.00020 -0.00030 0.00039 0.00009 2.65126 R40 2.61749 -0.00024 0.00031 -0.00042 -0.00011 2.61737 R41 2.04988 0.00006 -0.00009 0.00013 0.00004 2.04992 R42 2.04945 -0.00000 0.00003 -0.00004 -0.00000 2.04944 R43 2.63769 0.00004 -0.00019 0.00019 -0.00000 2.63769 R44 2.63838 -0.00004 0.00006 -0.00011 -0.00004 2.63833 R45 2.62002 0.00011 -0.00016 0.00018 0.00003 2.62004 R46 2.04566 0.00003 -0.00007 0.00005 -0.00002 2.04564 R47 2.62010 0.00012 -0.00026 0.00024 -0.00002 2.62007 R48 2.62860 -0.00010 0.00022 -0.00021 0.00001 2.62861 R49 2.04789 0.00001 -0.00006 0.00005 -0.00001 2.04788 R50 2.61818 -0.00001 -0.00008 0.00004 -0.00004 2.61814 R51 2.04851 -0.00003 0.00007 -0.00008 -0.00001 2.04850 A1 1.55903 0.00035 -0.00045 0.00090 0.00046 1.55949 A2 1.85837 -0.00029 0.00140 -0.00211 -0.00071 1.85766 A3 1.91494 -0.00034 0.00091 -0.00136 -0.00045 1.91448 A4 2.10819 0.00041 0.00098 0.00066 0.00164 2.10982 A5 2.25683 -0.00007 -0.00171 0.00068 -0.00104 2.25579 A6 1.77458 0.00067 -0.00175 0.00272 0.00097 1.77555 A7 1.77825 0.00047 -0.00129 0.00198 0.00069 1.77895 A8 1.95485 0.00007 0.00003 0.00009 0.00012 1.95496 A9 2.02410 -0.00071 0.00189 -0.00298 -0.00109 2.02301 A10 2.11331 0.00035 -0.00104 0.00155 0.00051 2.11382 A11 2.14575 0.00036 -0.00084 0.00142 0.00058 2.14633 A12 1.93285 -0.00010 0.00023 -0.00034 -0.00011 1.93274 A13 2.14115 -0.00011 0.00044 -0.00063 -0.00019 2.14095 A14 2.20909 0.00021 -0.00066 0.00097 0.00031 2.20939 A15 1.95973 -0.00002 0.00102 -0.00060 0.00043 1.96015 A16 1.89691 0.00001 -0.00147 0.00030 -0.00117 1.89574 A17 1.86424 0.00011 0.00060 0.00060 0.00120 1.86544 A18 1.93325 -0.00009 0.00011 -0.00044 -0.00033 1.93293 A19 1.91371 0.00002 -0.00101 0.00089 -0.00012 1.91359 A20 1.89367 -0.00003 0.00077 -0.00074 0.00003 1.89370 A21 1.91294 0.00035 -0.00101 0.00146 0.00045 1.91339 A22 1.92831 -0.00002 -0.00039 0.00129 0.00089 1.92920 A23 1.86579 -0.00023 0.00053 -0.00111 -0.00058 1.86521 A24 1.90905 -0.00005 -0.00090 0.00085 -0.00006 1.90899 A25 1.91631 -0.00041 0.00119 -0.00174 -0.00055 1.91576 A26 1.93107 0.00036 0.00062 -0.00079 -0.00017 1.93090 A27 1.93868 -0.00030 0.00061 -0.00049 0.00010 1.93878 A28 1.92969 0.00053 -0.00194 0.00358 0.00163 1.93132 A29 1.88170 -0.00003 0.00034 -0.00104 -0.00070 1.88100 A30 1.92070 -0.00003 -0.00106 0.00099 -0.00007 1.92063 A31 1.90460 0.00008 0.00106 -0.00153 -0.00047 1.90413 A32 1.88717 -0.00026 0.00110 -0.00167 -0.00056 1.88661 A33 1.92447 -0.00007 0.00012 -0.00021 -0.00009 1.92438 A34 1.93370 -0.00004 0.00017 -0.00029 -0.00012 1.93358 A35 1.93166 0.00007 0.00001 0.00020 0.00021 1.93187 A36 1.89389 0.00005 -0.00026 0.00021 -0.00005 1.89384 A37 1.89064 0.00001 -0.00021 0.00024 0.00003 1.89067 A38 1.88827 -0.00002 0.00016 -0.00013 0.00003 1.88829 A39 1.98730 -0.00038 0.00057 -0.00091 -0.00036 1.98695 A40 2.13584 -0.00018 0.00143 -0.00089 0.00053 2.13637 A41 2.15998 0.00056 -0.00195 0.00176 -0.00019 2.15979 A42 1.93314 -0.00024 0.00049 -0.00082 -0.00033 1.93281 A43 2.10204 0.00012 -0.00049 0.00047 -0.00002 2.10203 A44 2.24789 0.00012 0.00003 0.00030 0.00033 2.24822 A45 1.99042 0.00020 -0.00064 0.00076 0.00011 1.99053 A46 2.08935 -0.00005 0.00009 -0.00009 0.00001 2.08936 A47 2.20337 -0.00015 0.00055 -0.00067 -0.00012 2.20324 A48 2.11573 -0.00012 0.00043 -0.00057 -0.00014 2.11559 A49 2.09754 -0.00003 0.00001 -0.00001 0.00000 2.09754 A50 2.06991 0.00015 -0.00044 0.00057 0.00014 2.07005 A51 2.11169 -0.00006 0.00024 -0.00030 -0.00006 2.11163 A52 2.09620 0.00009 -0.00019 0.00040 0.00020 2.09641 A53 2.07524 -0.00003 -0.00005 -0.00010 -0.00014 2.07509 A54 2.09285 -0.00012 0.00035 -0.00046 -0.00011 2.09274 A55 2.10079 -0.00002 0.00021 -0.00032 -0.00011 2.10069 A56 2.08953 0.00015 -0.00057 0.00078 0.00022 2.08975 A57 2.09689 -0.00028 0.00035 -0.00058 -0.00024 2.09665 A58 2.09857 0.00004 0.00041 -0.00038 0.00003 2.09860 A59 2.08772 0.00024 -0.00075 0.00096 0.00021 2.08793 A60 2.09347 -0.00013 0.00052 -0.00064 -0.00012 2.09335 A61 2.08957 0.00014 -0.00056 0.00077 0.00021 2.08978 A62 2.10015 -0.00001 0.00004 -0.00014 -0.00009 2.10005 A63 2.11072 -0.00007 0.00008 -0.00014 -0.00006 2.11067 A64 2.08028 0.00011 -0.00031 0.00055 0.00024 2.08053 A65 2.09216 -0.00004 0.00023 -0.00042 -0.00018 2.09197 A66 2.10414 -0.00002 -0.00041 0.00045 0.00004 2.10417 A67 2.13611 0.00007 0.00017 -0.00018 -0.00001 2.13609 A68 2.04247 -0.00005 0.00021 -0.00025 -0.00004 2.04243 A69 2.09280 0.00003 -0.00020 0.00016 -0.00004 2.09277 A70 2.08940 -0.00005 0.00016 -0.00016 -0.00000 2.08939 A71 2.10097 0.00001 0.00005 -0.00001 0.00004 2.10101 A72 2.06956 0.00004 -0.00013 0.00008 -0.00006 2.06950 A73 2.07479 0.00005 -0.00018 0.00016 -0.00001 2.07478 A74 2.13883 -0.00010 0.00031 -0.00024 0.00007 2.13890 A75 2.06188 0.00005 -0.00021 0.00016 -0.00005 2.06182 A76 2.10102 -0.00004 0.00020 -0.00010 0.00010 2.10112 A77 2.12029 -0.00001 0.00001 -0.00006 -0.00005 2.12024 A78 2.08129 -0.00002 0.00010 -0.00012 -0.00002 2.08127 A79 2.11991 0.00000 -0.00002 -0.00002 -0.00005 2.11987 A80 2.08198 0.00002 -0.00008 0.00014 0.00006 2.08204 A81 2.08068 -0.00003 0.00012 -0.00027 -0.00015 2.08053 A82 2.05332 -0.00004 0.00007 -0.00002 0.00005 2.05337 A83 2.14910 0.00008 -0.00020 0.00028 0.00008 2.14918 A84 3.13303 0.00071 0.00261 0.00820 0.01081 3.14384 A85 3.14373 -0.00010 -0.00316 0.00282 -0.00034 3.14338 D1 -0.00070 0.00005 -0.00275 0.00462 0.00188 0.00117 D2 3.12967 0.00002 -0.00050 0.00086 0.00036 3.13003 D3 0.00473 -0.00004 0.00246 -0.00407 -0.00160 0.00313 D4 -3.12214 0.00000 0.00041 -0.00101 -0.00060 -3.12273 D5 1.22814 0.00020 0.00979 -0.00307 0.00672 1.23486 D6 -0.87678 0.00005 0.01182 -0.00588 0.00594 -0.87084 D7 -2.97907 -0.00023 0.01097 -0.00498 0.00598 -2.97309 D8 0.00901 -0.00004 0.00052 -0.00160 -0.00109 0.00792 D9 3.07205 -0.00004 0.00240 -0.00186 0.00056 3.07261 D10 -0.01070 0.00002 -0.00007 0.00089 0.00082 -0.00987 D11 -3.13772 0.00002 -0.00033 0.00095 0.00061 -3.13711 D12 -3.06506 -0.00001 -0.00238 0.00120 -0.00117 -3.06623 D13 0.09110 -0.00001 -0.00264 0.00125 -0.00138 0.08972 D14 -1.55199 -0.00002 0.00706 -0.00240 0.00466 -1.54733 D15 2.58627 0.00010 0.00728 -0.00166 0.00562 2.59189 D16 0.54637 0.00007 0.00681 -0.00126 0.00555 0.55191 D17 1.49399 -0.00002 0.00956 -0.00282 0.00674 1.50073 D18 -0.65093 0.00010 0.00977 -0.00208 0.00769 -0.64324 D19 -2.69084 0.00007 0.00930 -0.00168 0.00762 -2.68322 D20 -0.00486 0.00005 -0.00084 0.00191 0.00107 -0.00379 D21 3.12962 -0.00000 0.00034 -0.00022 0.00012 3.12974 D22 -0.00120 -0.00004 0.00081 -0.00142 -0.00061 -0.00181 D23 -3.13554 0.00002 -0.00039 0.00075 0.00036 -3.13518 D24 0.00705 0.00001 -0.00042 0.00027 -0.00015 0.00690 D25 3.13337 0.00002 -0.00013 0.00020 0.00007 3.13344 D26 -0.00355 -0.00005 0.00222 -0.00381 -0.00159 -0.00515 D27 -3.13375 -0.00002 -0.00010 0.00003 -0.00006 -3.13381 D28 0.00738 0.00003 -0.00027 0.00059 0.00032 0.00770 D29 3.13956 0.00001 -0.00026 0.00051 0.00025 3.13980 D30 1.00282 -0.00008 0.00749 0.00189 0.00937 1.01219 D31 3.11939 0.00009 0.00580 0.00492 0.01072 3.13011 D32 -1.04170 0.00024 0.00674 0.00339 0.01013 -1.03157 D33 3.12714 -0.00014 0.00639 0.00154 0.00793 3.13507 D34 -1.03948 0.00002 0.00470 0.00458 0.00928 -1.03020 D35 1.08262 0.00018 0.00564 0.00304 0.00869 1.09131 D36 -1.06661 -0.00022 0.00677 0.00092 0.00768 -1.05893 D37 1.04996 -0.00005 0.00507 0.00395 0.00903 1.05899 D38 -3.11112 0.00010 0.00602 0.00242 0.00844 -3.10269 D39 -1.02290 0.00013 0.00233 0.00025 0.00258 -1.02032 D40 1.11475 0.00025 0.00003 0.00367 0.00370 1.11845 D41 -3.10885 0.00023 0.00047 0.00305 0.00353 -3.10532 D42 -3.13014 -0.00026 0.00442 -0.00292 0.00149 -3.12864 D43 -0.99249 -0.00014 0.00212 0.00050 0.00261 -0.98988 D44 1.06710 -0.00016 0.00256 -0.00012 0.00244 1.06954 D45 1.03988 0.00005 0.00313 -0.00081 0.00232 1.04220 D46 -3.10566 0.00018 0.00083 0.00261 0.00344 -3.10222 D47 -1.04607 0.00015 0.00127 0.00200 0.00327 -1.04280 D48 -0.03321 0.00013 0.00836 0.00063 0.00899 -0.02421 D49 -3.14068 0.00023 0.00977 -0.00006 0.00971 -3.13098 D50 2.04058 0.00020 0.00811 0.00079 0.00890 2.04949 D51 -1.06689 0.00029 0.00951 0.00010 0.00961 -1.05728 D52 -2.13374 0.00010 0.00816 0.00020 0.00836 -2.12537 D53 1.04197 0.00019 0.00956 -0.00049 0.00907 1.05105 D54 1.01488 0.00021 -0.00261 0.00321 0.00061 1.01549 D55 3.11184 0.00020 -0.00274 0.00315 0.00041 3.11225 D56 -1.07671 0.00020 -0.00243 0.00293 0.00050 -1.07621 D57 -1.12796 -0.00024 0.00019 -0.00169 -0.00149 -1.12945 D58 0.96900 -0.00025 0.00006 -0.00175 -0.00169 0.96731 D59 3.06363 -0.00026 0.00037 -0.00197 -0.00160 3.06203 D60 3.08710 0.00004 -0.00116 0.00068 -0.00048 3.08661 D61 -1.09913 0.00003 -0.00129 0.00061 -0.00068 -1.09981 D62 0.99550 0.00003 -0.00098 0.00039 -0.00059 0.99491 D63 2.31588 -0.00001 -0.00469 -0.00246 -0.00715 2.30873 D64 -0.83805 -0.00005 -0.00219 -0.00663 -0.00882 -0.84687 D65 -1.81918 -0.00005 -0.00599 0.00003 -0.00596 -1.82514 D66 1.31007 -0.00008 -0.00349 -0.00414 -0.00762 1.30245 D67 0.25964 -0.00013 -0.00466 -0.00225 -0.00691 0.25273 D68 -2.89429 -0.00016 -0.00216 -0.00641 -0.00857 -2.90286 D69 -0.00781 0.00001 -0.00181 0.00290 0.00109 -0.00671 D70 -3.13926 0.00004 -0.00180 0.00298 0.00117 -3.13809 D71 3.11749 -0.00003 0.00046 -0.00048 -0.00003 3.11747 D72 -0.01396 -0.00001 0.00046 -0.00040 0.00005 -0.01391 D73 3.00613 0.00000 0.00234 -0.00109 0.00125 3.00738 D74 -0.13793 -0.00000 0.00258 -0.00151 0.00107 -0.13686 D75 -0.14612 -0.00002 0.00234 -0.00117 0.00117 -0.14495 D76 2.99301 -0.00003 0.00257 -0.00159 0.00099 2.99399 D77 3.13445 -0.00001 0.00027 -0.00034 -0.00008 3.13437 D78 -0.01820 -0.00000 0.00007 -0.00000 0.00007 -0.01813 D79 -0.00471 0.00000 0.00004 0.00007 0.00010 -0.00461 D80 3.12582 0.00001 -0.00017 0.00041 0.00024 3.12607 D81 -3.13553 0.00000 -0.00014 0.00020 0.00006 -3.13547 D82 -0.00081 -0.00000 -0.00000 -0.00006 -0.00007 -0.00087 D83 0.00366 -0.00001 0.00009 -0.00021 -0.00012 0.00354 D84 3.13839 -0.00001 0.00023 -0.00047 -0.00024 3.13814 D85 0.00251 -0.00000 -0.00017 0.00012 -0.00005 0.00246 D86 3.13893 0.00001 -0.00010 0.00020 0.00010 3.13903 D87 -3.12816 -0.00001 0.00003 -0.00022 -0.00019 -3.12835 D88 0.00826 0.00000 0.00010 -0.00014 -0.00004 0.00822 D89 3.14066 0.00001 0.00012 0.00004 0.00016 3.14082 D90 0.00081 0.00000 0.00018 -0.00017 0.00001 0.00082 D91 0.00421 0.00001 0.00005 -0.00004 0.00001 0.00422 D92 -3.13563 -0.00000 0.00011 -0.00025 -0.00014 -3.13578 D93 3.14149 -0.00002 0.00001 -0.00018 -0.00017 3.14132 D94 0.00183 -0.00001 -0.00011 0.00007 -0.00004 0.00179 D95 -0.00185 -0.00001 -0.00005 0.00003 -0.00002 -0.00187 D96 -3.14152 0.00000 -0.00016 0.00028 0.00011 -3.14140 D97 -0.00042 0.00001 -0.00008 0.00016 0.00008 -0.00035 D98 -3.13510 0.00001 -0.00022 0.00042 0.00020 -3.13490 D99 3.13923 -0.00000 0.00003 -0.00009 -0.00006 3.13917 D100 0.00455 0.00000 -0.00011 0.00017 0.00007 0.00462 D101 -3.10875 0.00001 -0.00042 -0.00012 -0.00055 -3.10930 D102 0.02566 0.00005 0.00014 0.00010 0.00025 0.02591 D103 0.00050 -0.00008 -0.00175 0.00053 -0.00122 -0.00072 D104 3.13491 -0.00004 -0.00119 0.00076 -0.00043 3.13449 D105 -0.01912 0.00016 0.00176 0.00046 0.00222 -0.01690 D106 3.10891 -0.00004 0.00079 -0.00044 0.00034 3.10925 D107 -3.12773 0.00026 0.00312 -0.00022 0.00290 -3.12483 D108 0.00030 0.00005 0.00215 -0.00113 0.00103 0.00132 D109 3.14021 0.00003 0.00072 -0.00038 0.00034 3.14055 D110 -0.00063 0.00005 0.00021 0.00040 0.00060 -0.00003 D111 0.00585 -0.00002 0.00014 -0.00061 -0.00046 0.00539 D112 -3.13499 0.00001 -0.00037 0.00017 -0.00019 -3.13519 D113 -3.14090 0.00004 0.00055 0.00001 0.00056 -3.14034 D114 -0.00014 -0.00000 -0.00028 0.00036 0.00008 -0.00006 D115 -0.00006 0.00001 0.00106 -0.00077 0.00029 0.00023 D116 3.14070 -0.00003 0.00023 -0.00042 -0.00018 3.14052 D117 0.00084 -0.00004 -0.00070 0.00020 -0.00051 0.00033 D118 3.13994 -0.00008 -0.00115 0.00027 -0.00088 3.13906 D119 -3.13991 -0.00000 0.00013 -0.00016 -0.00003 -3.13993 D120 -0.00081 -0.00003 -0.00031 -0.00009 -0.00040 -0.00121 D121 3.12724 -0.00019 -0.00188 -0.00013 -0.00201 3.12523 D122 -0.00099 0.00001 -0.00093 0.00077 -0.00016 -0.00115 D123 -0.01191 -0.00016 -0.00145 -0.00020 -0.00165 -0.01356 D124 -3.14014 0.00004 -0.00049 0.00070 0.00021 -3.13993 Item Value Threshold Converged? Maximum Force 0.000890 0.000002 NO RMS Force 0.000179 0.000001 NO Maximum Displacement 0.079213 0.000006 NO RMS Displacement 0.015809 0.000004 NO Predicted change in Energy=-2.267377D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.929504 8.052859 6.719438 2 9 0 -1.983729 10.821282 2.888886 3 9 0 2.369005 9.468785 -0.059533 4 8 0 1.127485 8.392782 4.441433 5 7 0 1.127427 11.213060 5.018542 6 7 0 2.239323 10.962133 5.758772 7 7 0 2.609381 12.670736 4.301098 8 7 0 -0.471775 7.343351 6.509923 9 7 0 3.660784 4.102464 12.051190 10 6 0 3.087315 11.865632 5.286359 11 6 0 1.372447 12.223088 4.158109 12 6 0 -0.052007 10.384802 5.145822 13 6 0 -0.022284 9.167758 4.187296 14 6 0 -1.314428 8.314667 4.392686 15 6 0 -1.316755 7.090732 3.476649 16 6 0 -1.443257 7.885617 5.824305 17 6 0 -2.166006 7.348584 8.081009 18 6 0 -0.857518 7.034508 7.797415 19 6 0 2.889906 4.604939 11.330022 20 6 0 0.101911 6.416135 8.713553 21 6 0 -0.202461 6.234382 10.072113 22 6 0 0.704736 5.641572 10.932238 23 6 0 1.952105 5.214870 10.448663 24 6 0 2.269233 5.394649 9.093867 25 6 0 1.352384 5.988261 8.242168 26 6 0 0.079002 9.648595 2.749139 27 6 0 1.188772 9.321957 1.968118 28 6 0 1.285393 9.799748 0.670168 29 6 0 0.312266 10.603947 0.096912 30 6 0 -0.798907 10.937273 0.864418 31 6 0 -0.893690 10.459607 2.161472 32 1 0 4.091852 11.947962 5.678342 33 1 0 0.626505 12.597609 3.469368 34 1 0 0.984473 7.961831 5.303528 35 1 0 -2.174008 8.946273 4.148506 36 1 0 -2.716550 7.192601 8.997470 37 1 0 -1.156998 6.569379 10.466004 38 1 0 0.459917 5.508331 11.980514 39 1 0 3.232268 5.065504 8.718429 40 1 0 1.596411 6.120955 7.193826 41 1 0 1.972590 8.700984 2.382654 42 1 0 0.424115 10.958786 -0.920909 43 1 0 -1.590713 11.564466 0.471010 44 1 0 -0.933691 11.002482 4.959842 45 1 0 -0.084838 10.036439 6.180671 46 1 0 -0.434731 6.474444 3.666445 47 1 0 -2.208003 6.481959 3.645316 48 1 0 -1.304516 7.394228 2.426693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.819936 0.000000 3 F 8.719718 5.428509 0.000000 4 O 4.665192 4.241187 4.791435 0.000000 5 N 5.416513 3.790543 5.510976 2.878719 0.000000 6 N 6.008621 5.107862 6.008293 3.094048 1.359124 7 N 7.606077 5.148930 5.415291 4.529525 2.199030 8 N 2.566658 5.243464 7.466274 2.817372 4.444807 9 N 9.352278 12.686641 13.309234 9.095759 10.316813 10 C 7.265883 5.705613 5.902491 4.076213 2.082963 11 C 6.515981 3.852259 5.134960 3.848575 1.349272 12 C 4.024204 3.002636 5.813442 2.419815 1.446816 13 C 4.013312 2.875287 4.883076 1.409660 2.489190 14 C 2.844431 2.998750 5.892531 2.443648 3.841228 15 C 3.747309 3.835012 5.634230 2.932653 5.034387 16 C 1.743033 4.186517 7.187441 2.962814 4.281303 17 C 1.712544 6.249079 9.556673 5.018360 5.929552 18 C 2.547979 6.300926 8.835598 4.128893 5.396522 19 C 8.186035 11.560623 12.395575 8.056459 9.306362 20 C 3.980558 7.594864 9.561664 4.817670 6.141277 21 C 4.688716 8.706969 10.941849 6.175111 7.217646 22 C 6.063801 9.937442 11.757397 7.062465 8.135844 23 C 6.766935 10.201611 11.344240 6.845870 8.132933 24 C 6.303241 9.275656 10.019644 5.651329 7.194852 25 C 4.991577 7.946406 9.059018 4.503097 6.143362 26 C 5.230751 2.376885 3.628372 2.353772 2.949057 27 C 6.414503 3.627747 2.350718 2.642804 3.589585 28 C 7.576981 4.080858 1.347670 4.028266 4.575015 29 C 7.802241 3.621318 2.354409 4.942540 5.025729 30 C 6.865898 2.348559 3.611898 4.793794 4.587327 31 C 5.541843 1.359457 4.069369 3.681730 3.579868 32 H 8.096614 6.779613 6.483651 4.791317 3.124617 33 H 6.622908 3.210236 5.027821 4.344705 2.137251 34 H 4.163208 4.776732 5.740231 0.974360 3.266825 35 H 2.824651 2.266827 6.214465 3.360359 4.098141 36 H 2.444345 7.142769 10.633587 6.080667 6.839015 37 H 4.402187 8.727822 11.472845 6.696201 7.513802 38 H 6.755865 10.810021 12.817665 8.099595 9.025439 39 H 7.133561 9.711806 9.858333 5.813225 7.477431 40 H 4.943804 7.310470 8.025963 3.599549 5.557099 41 H 6.577103 4.517122 2.590548 2.246723 3.738012 42 H 8.835501 4.509009 2.597050 5.986136 5.986350 43 H 7.291543 2.559865 4.511399 5.763024 5.309597 44 H 3.972370 2.329006 6.201140 3.365669 2.072679 45 H 3.509556 3.880414 6.729318 2.682589 2.050505 46 H 4.246887 4.679636 5.541654 2.592517 5.169428 47 H 3.526829 4.410466 6.602729 3.925624 5.949300 48 H 4.637029 3.524153 4.896923 3.312237 5.216849 6 7 8 9 10 6 N 0.000000 7 N 2.276198 0.000000 8 N 4.583652 6.538613 0.000000 9 N 9.416482 11.601063 7.634595 0.000000 10 C 1.326112 1.359173 5.883473 10.313030 0.000000 11 C 2.214408 1.323193 5.722239 11.553431 2.083625 12 C 2.441150 3.608606 3.359672 10.046726 3.473895 13 C 3.286972 4.382860 2.987491 10.053011 4.260993 14 C 4.637285 5.863446 2.477137 10.057240 5.725674 15 C 5.730752 6.872460 3.158886 10.355115 6.743185 16 C 4.799025 6.453015 1.306868 8.895931 6.054419 17 C 6.152840 8.088099 2.310575 7.762159 7.470687 18 C 5.401179 7.484029 1.379064 6.863420 6.723605 19 C 8.477971 10.702407 6.483298 1.169110 9.448941 20 C 5.827981 8.054638 2.458624 5.399858 7.096148 21 C 6.849734 9.090529 3.740527 4.835957 8.089317 22 C 7.578132 9.849306 4.882325 3.515555 8.734504 23 C 7.423517 9.685789 5.091100 2.593285 8.495336 24 C 6.490040 8.719390 4.241147 3.514530 7.552482 25 C 5.629682 7.859233 2.857359 4.836692 6.803696 26 C 3.930682 4.236122 4.445335 11.406879 4.516933 27 C 4.261795 4.321486 5.224968 11.619910 4.591891 28 C 5.306130 4.814475 6.574516 12.947169 5.368800 29 C 5.991536 5.217618 7.236913 14.013801 6.018563 30 C 5.760744 5.141215 6.700375 13.847287 5.959709 31 C 4.796756 4.662467 5.366385 12.608054 5.252639 32 H 2.100045 2.148702 6.536104 10.116860 1.081445 33 H 3.243044 2.151493 6.169151 12.450784 3.145287 34 H 3.283856 5.081237 1.989614 8.221211 4.434174 35 H 5.112156 6.064299 3.323138 10.952612 6.123633 36 H 7.018491 8.968356 3.354047 7.716511 8.324326 37 H 7.279376 9.456121 4.088905 5.639992 8.537752 38 H 8.462878 10.718846 5.844888 3.496714 9.598448 39 H 6.672013 8.817049 4.877092 3.495478 7.618521 40 H 5.090159 7.231432 2.497872 5.650658 6.233983 41 H 4.072115 4.454757 4.985222 10.838680 4.437241 42 H 6.921931 5.914011 8.312115 15.025330 6.815070 43 H 6.556860 5.790873 7.452403 14.743144 6.720285 44 H 3.272298 3.971193 4.000670 10.909018 4.125546 45 H 2.537052 4.210835 2.740593 9.149030 3.769389 46 H 5.627411 6.932780 2.973506 9.628265 6.640318 47 H 6.657129 7.870083 3.458679 10.524418 7.727700 48 H 6.032536 6.831802 4.167591 11.319049 6.889072 11 12 13 14 15 11 C 0.000000 12 C 2.526647 0.000000 13 C 3.358745 1.549468 0.000000 14 C 4.748693 2.538972 1.561917 0.000000 15 C 5.834147 3.903411 2.548472 1.528772 0.000000 16 C 5.433052 2.939701 2.518502 1.500071 2.481800 17 C 7.188225 4.722598 4.802701 3.906690 4.689120 18 C 6.718531 4.347903 4.275668 3.666027 4.345467 19 C 10.572379 8.961361 8.962070 8.919928 9.249358 20 C 7.489128 5.338793 5.298477 4.927508 5.467437 21 C 8.562732 6.443366 6.577859 6.149792 6.743526 22 C 9.468422 7.520206 7.645704 7.347666 7.859535 23 C 9.435158 7.672339 7.663436 7.546776 7.925483 24 C 8.473105 6.773244 6.600139 6.593195 6.876710 25 C 7.453390 5.557810 5.333002 5.229012 5.572246 26 C 3.207213 2.510628 1.519789 2.534217 3.003343 27 C 3.639555 3.573090 2.532821 3.627558 3.678546 28 C 4.248045 4.707696 3.805209 4.777204 4.688953 29 C 4.498769 5.066775 4.348080 5.132311 5.139942 30 C 4.149277 4.381039 3.843936 4.426342 4.678439 31 C 3.497399 3.101672 2.555813 3.123476 3.641152 32 H 3.127613 4.460786 5.184483 6.639398 7.595602 33 H 1.082155 2.857865 3.563738 4.792007 5.839692 34 H 4.429539 2.640066 1.927120 2.497813 3.064629 35 H 4.828556 2.750798 2.163441 1.094271 2.151582 36 H 8.089815 5.667903 5.856457 4.942571 5.696426 37 H 8.840365 6.639487 6.889218 6.321076 7.010593 38 H 10.349429 8.411602 8.623118 8.282448 8.830418 39 H 8.688295 7.200342 6.924722 7.066934 7.229898 40 H 6.819221 5.009191 4.576287 4.596927 4.821246 41 H 3.989691 3.816979 2.730226 3.872203 3.822241 42 H 5.319231 6.112396 5.431465 6.184513 6.109909 43 H 4.775856 5.060938 4.692010 5.100694 5.396593 44 H 2.729639 1.092467 2.189452 2.773261 4.200998 45 H 3.316002 1.092404 2.175331 2.770069 4.184082 46 H 6.046035 4.198325 2.774048 2.165113 1.092612 47 H 6.785510 4.704468 3.504944 2.171603 1.092417 48 H 5.786348 4.231545 2.808781 2.170814 1.093008 16 17 18 19 20 16 C 0.000000 17 C 2.429708 0.000000 18 C 2.227250 1.375212 0.000000 19 C 7.736412 6.606506 5.694322 0.000000 20 C 3.590916 2.532395 1.463625 4.230751 0.000000 21 C 4.723349 3.010225 2.498710 3.714855 1.404052 22 C 5.978344 4.391418 3.769353 2.451083 2.426089 23 C 6.328196 5.207433 4.270150 1.424177 2.806575 24 C 5.538730 4.951271 3.761182 2.451380 2.425974 25 C 4.154712 3.775648 2.485178 3.716502 1.403197 26 C 3.857721 6.225668 5.761563 10.342687 6.784067 27 C 4.884755 7.246804 6.587901 10.620233 7.424686 28 C 6.137960 8.534689 7.939539 11.966327 8.805993 29 C 6.578313 8.971344 8.567791 12.992885 9.582720 30 C 5.859034 8.174768 7.956222 12.776332 9.102807 31 C 4.510409 6.807214 6.595185 11.517596 7.763417 32 H 6.867415 8.129445 7.288949 9.343775 7.465470 33 H 5.659728 7.524468 7.202945 11.436592 8.123257 34 H 2.484128 4.244525 3.236099 7.156677 3.846605 35 H 2.113597 4.244674 4.324642 9.801254 5.693950 36 H 3.488628 1.080431 2.218361 6.600692 2.937215 37 H 4.833198 2.704341 2.725326 4.580719 2.163197 38 H 6.868222 5.048578 4.643616 2.672845 3.409590 39 H 6.179768 5.895772 4.631587 2.673901 3.409306 40 H 3.772161 4.055853 2.687129 4.591247 2.151797 41 H 4.917092 7.171346 6.332953 9.883038 6.985718 42 H 7.643910 10.038766 9.646332 14.019158 10.656565 43 H 6.497187 8.718756 8.644901 13.653904 9.864574 44 H 3.274416 4.960973 4.878775 9.804470 6.016428 45 H 2.568722 3.894497 3.496067 8.053949 4.422326 46 H 2.768554 4.821805 4.190147 8.560295 5.075892 47 H 2.702422 4.519754 4.401028 9.410982 5.570195 48 H 3.435765 5.719750 5.401283 10.229495 6.516081 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.413162 1.404226 0.000000 24 C 2.787720 2.426568 1.402984 0.000000 25 C 2.413880 2.788569 2.413797 1.385054 0.000000 26 C 8.084678 9.132956 9.080149 7.946617 6.722568 27 C 8.783131 9.702318 9.453597 8.207767 7.106617 28 C 10.164749 11.087726 10.820563 9.556753 8.477447 29 C 10.902416 11.924072 11.785159 10.578832 9.419745 30 C 10.356379 11.474598 11.496597 10.385470 9.140677 31 C 8.994918 10.133842 10.211922 9.149643 7.874811 32 H 8.389955 8.879558 8.524613 7.611416 7.042438 33 H 9.207285 10.202304 10.245615 9.285266 8.184743 34 H 5.208867 6.094607 5.912235 4.754755 3.558925 35 H 6.806649 8.076338 8.404770 7.537441 6.159818 36 H 2.897186 4.225425 5.273872 5.300939 4.310121 37 H 1.085594 2.131726 3.391389 3.873217 3.402961 38 H 2.146599 1.084699 2.158543 3.408706 3.873249 39 H 3.872480 3.408992 2.157507 1.084771 2.147620 40 H 3.396077 3.873063 3.397274 2.142513 1.084517 41 H 8.363178 9.168579 8.787145 7.487337 6.486711 42 H 11.981617 12.994176 12.829439 11.604302 10.465649 43 H 11.068795 12.238752 12.345951 11.283593 10.007337 44 H 7.028854 8.191051 8.482419 7.667898 6.414220 45 H 5.441764 6.520404 6.753697 5.964442 4.764780 46 H 6.414371 7.401608 7.299451 6.159081 4.936334 47 H 6.737004 7.892372 8.074500 7.135446 5.835336 48 H 7.811032 8.913652 8.927888 7.824397 6.546420 26 27 28 29 30 26 C 0.000000 27 C 1.395806 0.000000 28 C 2.408391 1.386468 0.000000 29 C 2.828678 2.431702 1.386483 0.000000 30 C 2.446138 2.788955 2.382437 1.390999 0.000000 31 C 1.396146 2.380815 2.721728 2.395323 1.385460 32 H 5.474512 5.393471 6.129668 6.873428 6.936489 33 H 3.084668 3.646888 4.012191 3.930254 3.402099 34 H 3.192170 3.607858 4.993647 5.877200 5.633773 35 H 2.743636 4.025360 4.979429 5.034367 4.079242 36 H 7.272459 8.318503 9.599829 10.001547 9.156771 37 H 8.399957 9.235442 10.599951 11.222947 10.554487 38 H 10.124483 10.738857 12.125246 12.930858 12.434856 39 H 8.159671 8.237717 9.538234 10.655108 10.602526 40 H 5.873841 6.141711 7.495890 8.491904 8.306376 41 H 2.148942 1.082506 2.147587 3.406253 3.871334 42 H 3.912155 3.407402 2.148650 1.083689 2.164172 43 H 3.412973 3.872430 3.380219 2.164226 1.084019 44 H 2.783121 4.034776 4.977168 5.035804 4.098160 45 H 3.457265 4.458494 5.683238 6.123061 5.439113 46 H 3.343741 3.691668 4.795222 5.509298 5.282124 47 H 4.007631 4.734624 5.662424 5.994473 5.437718 48 H 2.664632 3.184795 3.947092 4.283008 3.905063 31 32 33 34 35 31 C 0.000000 32 H 6.280064 0.000000 33 H 2.931320 4.160557 0.000000 34 H 4.431579 5.068089 4.998272 0.000000 35 H 2.806723 7.114178 4.651490 3.504169 0.000000 36 H 7.792753 8.943400 8.423185 5.285309 5.184802 37 H 9.174336 8.910740 9.406028 5.759860 6.826032 38 H 11.079754 9.714791 11.078142 7.132809 8.949713 39 H 9.439998 7.572929 9.543336 5.010275 8.072942 40 H 7.095709 6.517510 7.533881 2.708601 5.610032 41 H 3.370050 5.088782 4.263401 3.170840 4.513610 42 H 3.389228 7.614517 4.690548 6.931043 6.041476 43 H 2.136404 7.717184 3.869573 6.554677 4.551829 44 H 2.850821 5.163938 2.683310 3.611513 2.534688 45 H 4.121562 4.620714 3.796942 2.493352 3.111718 46 H 4.284520 7.382214 6.217573 2.628022 3.060622 47 H 4.444198 8.584786 6.742891 3.889935 2.515393 48 H 3.104137 7.773706 5.647229 3.719922 2.475783 36 37 38 39 40 36 H 0.000000 37 H 2.230964 0.000000 38 H 4.671751 2.456416 0.000000 39 H 6.323832 4.957956 4.303861 0.000000 40 H 4.796164 4.299941 4.957752 2.472736 0.000000 41 H 8.247366 8.926287 10.227420 7.412527 5.472242 42 H 11.064456 12.305633 14.005551 11.641879 9.519865 43 H 9.647862 11.182080 13.166265 11.554981 9.218776 44 H 5.830628 7.072488 9.023174 8.168838 5.934762 45 H 4.790373 5.615524 7.378258 6.492581 4.379965 46 H 5.843139 6.838471 8.417690 6.399573 4.085695 47 H 5.423024 6.901742 8.805752 7.572277 5.214960 48 H 6.723809 8.082862 9.896733 8.098846 5.723823 41 42 43 44 45 41 H 0.000000 42 H 4.290569 0.000000 43 H 4.954901 2.522661 0.000000 44 H 4.515003 6.035626 4.571336 0.000000 45 H 4.521215 7.179290 6.099407 1.773193 0.000000 46 H 3.521476 6.472308 6.120084 4.735500 4.373964 47 H 4.898545 6.915233 6.024047 4.877190 4.854914 48 H 3.528310 5.186587 4.614921 4.424234 4.749868 46 47 48 46 H 0.000000 47 H 1.773414 0.000000 48 H 1.771867 1.770188 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): 0.2370919 0.0713050 0.0647238 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 3122.7425114405 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-28393.chk" B after Tr= -0.015512 0.002685 -0.001792 Rot= 1.000000 -0.000041 -0.000157 0.000379 Ang= -0.05 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1465. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 829 6. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1644. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1363 732. Error on total polarization charges = 0.00905 SCF Done: E(RM06L) = -1795.28671824 A.U. after 10 cycles NFock= 10 Conv=0.37D-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 0.000037908 0.000098572 0.000176987 2 9 -0.000002577 0.000120247 0.000042880 3 9 -0.000158900 0.000056431 0.000111497 4 8 -0.000139518 -0.000115301 -0.000022553 5 7 -0.000211045 -0.000175575 0.000098311 6 7 -0.000000232 0.000121182 -0.000266592 7 7 -0.000139388 -0.000152719 0.000075715 8 7 0.000145537 -0.000071868 -0.000027615 9 7 0.000017395 0.000002820 0.000163668 10 6 0.000400769 0.000028030 0.000166230 11 6 -0.000030355 0.000279795 -0.000152003 12 6 0.000005269 0.000282816 0.000097102 13 6 0.000366338 -0.000140315 0.000179880 14 6 -0.000320578 -0.000202541 -0.000042101 15 6 0.000009887 0.000025396 -0.000055213 16 6 0.000042591 -0.000067733 -0.000019967 17 6 -0.000074558 -0.000078609 0.000120301 18 6 -0.000125733 0.000171325 -0.000094007 19 6 -0.000073033 0.000033943 -0.000403394 20 6 -0.000109191 0.000045559 0.000023475 21 6 -0.000088542 -0.000007861 0.000233185 22 6 -0.000212000 0.000075884 0.000103053 23 6 0.000030824 0.000005636 0.000112458 24 6 0.000101969 0.000006308 -0.000170449 25 6 0.000271566 -0.000123708 -0.000050366 26 6 -0.000013285 0.000079960 0.000016007 27 6 -0.000050928 0.000052583 0.000001280 28 6 0.000344402 -0.000137019 -0.000234399 29 6 -0.000214097 0.000101447 0.000140083 30 6 0.000000590 0.000045061 -0.000075863 31 6 0.000110495 -0.000196262 -0.000137698 32 1 -0.000001654 -0.000002260 0.000016588 33 1 -0.000050120 -0.000062592 0.000092077 34 1 0.000000602 0.000143047 -0.000128209 35 1 0.000059977 -0.000175312 0.000030155 36 1 -0.000026561 -0.000045932 0.000010435 37 1 0.000052076 -0.000027245 0.000009040 38 1 -0.000058184 0.000020575 0.000003322 39 1 0.000035876 0.000004795 -0.000058028 40 1 0.000032676 -0.000010446 -0.000000027 41 1 0.000008654 -0.000012599 0.000017425 42 1 0.000019971 -0.000004689 -0.000017285 43 1 0.000018076 -0.000010177 0.000009166 44 1 0.000054499 -0.000107756 -0.000003839 45 1 -0.000138745 0.000046516 -0.000051135 46 1 0.000011218 0.000010874 0.000017435 47 1 0.000065340 0.000072520 -0.000005068 48 1 -0.000005283 -0.000002802 -0.000051943 ------------------------------------------------------------------- Cartesian Forces: Max 0.000403394 RMS 0.000122936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000306207 RMS 0.000078389 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= -2.38D-05 DEPred=-2.27D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 4.71D-02 DXNew= 7.1352D-01 1.4134D-01 Trust test= 1.05D+00 RLast= 4.71D-02 DXMaxT set to 4.24D-01 ITU= 1 0 1 1 -1 1 0 Eigenvalues --- 0.00085 0.00375 0.00403 0.00748 0.00801 Eigenvalues --- 0.01052 0.01237 0.01317 0.01505 0.01617 Eigenvalues --- 0.01695 0.01736 0.01804 0.01891 0.02037 Eigenvalues --- 0.02049 0.02067 0.02124 0.02133 0.02154 Eigenvalues --- 0.02158 0.02173 0.02174 0.02201 0.02208 Eigenvalues --- 0.02214 0.02217 0.02230 0.02236 0.02245 Eigenvalues --- 0.02256 0.02260 0.02320 0.02409 0.02439 Eigenvalues --- 0.02491 0.02593 0.03983 0.04424 0.04779 Eigenvalues --- 0.05004 0.05400 0.05447 0.05603 0.05639 Eigenvalues --- 0.05908 0.07083 0.08224 0.09529 0.12598 Eigenvalues --- 0.15740 0.15976 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16010 0.16062 0.16300 0.17720 Eigenvalues --- 0.18562 0.18926 0.20972 0.21629 0.22032 Eigenvalues --- 0.22382 0.22908 0.23348 0.23494 0.23718 Eigenvalues --- 0.23931 0.24417 0.24628 0.24926 0.24980 Eigenvalues --- 0.24996 0.24999 0.25125 0.25307 0.25679 Eigenvalues --- 0.26591 0.28466 0.29569 0.29626 0.30171 Eigenvalues --- 0.30627 0.32903 0.33825 0.34423 0.34458 Eigenvalues --- 0.34518 0.34591 0.34659 0.35098 0.35302 Eigenvalues --- 0.35392 0.35432 0.35446 0.35514 0.35547 Eigenvalues --- 0.35681 0.35752 0.35933 0.36156 0.36646 Eigenvalues --- 0.38551 0.39073 0.41442 0.41940 0.42274 Eigenvalues --- 0.43124 0.43163 0.44366 0.45152 0.46368 Eigenvalues --- 0.46553 0.46667 0.46789 0.46933 0.47216 Eigenvalues --- 0.47741 0.48047 0.49092 0.49582 0.51212 Eigenvalues --- 0.52158 0.53149 0.53628 0.55472 0.58559 Eigenvalues --- 0.63025 0.64907 1.22443 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-4.90448378D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.75181 -0.04904 0.34852 -0.68121 -0.14005 RFO-DIIS coefs: -0.05131 -0.17872 Iteration 1 RMS(Cart)= 0.03300096 RMS(Int)= 0.00026326 Iteration 2 RMS(Cart)= 0.00041368 RMS(Int)= 0.00000555 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000555 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29385 0.00016 -0.00222 0.00121 -0.00101 3.29284 R2 3.23624 -0.00007 0.00095 -0.00069 0.00026 3.23650 R3 2.56900 0.00006 0.00080 -0.00029 0.00052 2.56952 R4 2.54673 -0.00020 -0.00052 0.00006 -0.00045 2.54627 R5 2.66387 -0.00016 -0.00020 -0.00020 -0.00040 2.66347 R6 1.84127 -0.00018 0.00030 -0.00031 -0.00001 1.84127 R7 2.56837 0.00008 -0.00102 0.00076 -0.00025 2.56812 R8 2.54976 0.00007 0.00068 -0.00037 0.00031 2.55007 R9 2.73409 0.00001 -0.00164 0.00096 -0.00068 2.73341 R10 2.50599 0.00003 0.00030 -0.00001 0.00028 2.50627 R11 2.56846 0.00006 -0.00052 0.00032 -0.00020 2.56826 R12 2.50047 0.00007 -0.00148 0.00111 -0.00037 2.50010 R13 2.46962 0.00000 0.00013 0.00011 0.00025 2.46987 R14 2.60605 0.00005 -0.00063 0.00051 -0.00011 2.60594 R15 2.20930 0.00011 -0.00048 0.00032 -0.00016 2.20914 R16 2.04364 0.00001 -0.00008 0.00015 0.00007 2.04371 R17 2.04498 -0.00005 0.00048 -0.00036 0.00011 2.04509 R18 2.92807 0.00023 -0.00232 0.00201 -0.00031 2.92776 R19 2.06446 -0.00011 0.00112 -0.00088 0.00025 2.06471 R20 2.06435 -0.00006 0.00103 -0.00073 0.00030 2.06464 R21 2.95160 0.00031 -0.00215 0.00268 0.00053 2.95212 R22 2.87198 0.00016 -0.00050 0.00059 0.00009 2.87207 R23 2.88896 -0.00004 0.00018 -0.00024 -0.00006 2.88890 R24 2.83472 0.00013 -0.00163 0.00161 -0.00002 2.83470 R25 2.06787 -0.00015 0.00084 -0.00082 0.00002 2.06790 R26 2.06474 0.00000 -0.00003 0.00002 -0.00001 2.06472 R27 2.06437 -0.00009 0.00053 -0.00055 -0.00002 2.06435 R28 2.06549 0.00005 -0.00027 0.00030 0.00003 2.06552 R29 2.59877 -0.00001 0.00033 -0.00026 0.00007 2.59885 R30 2.04172 0.00003 -0.00011 0.00015 0.00005 2.04176 R31 2.76585 -0.00005 0.00014 -0.00022 -0.00008 2.76577 R32 2.69130 -0.00020 0.00139 -0.00119 0.00020 2.69150 R33 2.65327 0.00015 -0.00096 0.00084 -0.00012 2.65315 R34 2.65166 0.00027 -0.00147 0.00139 -0.00009 2.65157 R35 2.61455 -0.00016 0.00046 -0.00061 -0.00015 2.61441 R36 2.05148 -0.00005 0.00051 -0.00039 0.00012 2.05159 R37 2.65360 0.00024 -0.00119 0.00116 -0.00003 2.65357 R38 2.04978 0.00001 0.00011 -0.00000 0.00011 2.04989 R39 2.65126 0.00013 -0.00082 0.00070 -0.00012 2.65114 R40 2.61737 -0.00017 0.00058 -0.00069 -0.00011 2.61726 R41 2.04992 0.00005 -0.00009 0.00020 0.00011 2.05003 R42 2.04944 0.00001 0.00011 -0.00006 0.00005 2.04949 R43 2.63769 0.00005 -0.00047 0.00033 -0.00014 2.63755 R44 2.63833 -0.00002 0.00004 -0.00012 -0.00008 2.63825 R45 2.62004 0.00008 -0.00015 0.00026 0.00011 2.62016 R46 2.04564 0.00002 -0.00025 0.00016 -0.00008 2.04555 R47 2.62007 0.00011 -0.00048 0.00044 -0.00004 2.62003 R48 2.62861 -0.00011 0.00051 -0.00045 0.00005 2.62866 R49 2.04788 0.00002 -0.00012 0.00009 -0.00003 2.04785 R50 2.61814 -0.00000 -0.00030 0.00011 -0.00019 2.61795 R51 2.04850 -0.00002 0.00024 -0.00018 0.00006 2.04856 A1 1.55949 0.00009 -0.00076 0.00107 0.00031 1.55980 A2 1.85766 -0.00010 0.00330 -0.00298 0.00031 1.85798 A3 1.91448 -0.00012 0.00108 -0.00132 -0.00024 1.91424 A4 2.10982 0.00013 0.00338 0.00005 0.00341 2.11323 A5 2.25579 -0.00002 -0.00398 0.00117 -0.00283 2.25296 A6 1.77555 0.00023 -0.00242 0.00281 0.00039 1.77594 A7 1.77895 0.00019 -0.00157 0.00200 0.00043 1.77938 A8 1.95496 -0.00009 0.00037 -0.00037 0.00000 1.95497 A9 2.02301 -0.00026 0.00256 -0.00307 -0.00051 2.02249 A10 2.11382 0.00011 -0.00143 0.00151 0.00008 2.11390 A11 2.14633 0.00014 -0.00112 0.00155 0.00043 2.14676 A12 1.93274 -0.00005 0.00036 -0.00041 -0.00005 1.93269 A13 2.14095 -0.00008 0.00068 -0.00098 -0.00030 2.14065 A14 2.20939 0.00013 -0.00100 0.00137 0.00036 2.20975 A15 1.96015 0.00009 0.00215 -0.00008 0.00207 1.96222 A16 1.89574 -0.00003 -0.00371 0.00093 -0.00278 1.89296 A17 1.86544 0.00006 0.00209 0.00040 0.00249 1.86793 A18 1.93293 -0.00001 -0.00053 0.00011 -0.00042 1.93251 A19 1.91359 -0.00008 -0.00199 0.00029 -0.00170 1.91189 A20 1.89370 -0.00002 0.00210 -0.00171 0.00040 1.89409 A21 1.91339 0.00010 -0.00172 0.00164 -0.00009 1.91331 A22 1.92920 -0.00005 -0.00019 0.00075 0.00055 1.92975 A23 1.86521 -0.00006 0.00101 -0.00145 -0.00044 1.86477 A24 1.90899 -0.00005 -0.00171 0.00098 -0.00073 1.90826 A25 1.91576 -0.00001 0.00260 -0.00102 0.00158 1.91734 A26 1.93090 0.00007 0.00010 -0.00094 -0.00083 1.93007 A27 1.93878 -0.00010 0.00098 -0.00085 0.00012 1.93890 A28 1.93132 -0.00007 -0.00301 0.00307 0.00005 1.93137 A29 1.88100 0.00008 -0.00018 -0.00059 -0.00076 1.88024 A30 1.92063 0.00018 -0.00255 0.00225 -0.00031 1.92032 A31 1.90413 -0.00004 0.00242 -0.00203 0.00038 1.90451 A32 1.88661 -0.00006 0.00256 -0.00203 0.00053 1.88714 A33 1.92438 -0.00003 -0.00055 0.00004 -0.00051 1.92387 A34 1.93358 -0.00004 0.00083 -0.00073 0.00010 1.93368 A35 1.93187 0.00004 0.00017 0.00023 0.00040 1.93227 A36 1.89384 0.00003 -0.00037 0.00028 -0.00009 1.89375 A37 1.89067 0.00001 -0.00076 0.00050 -0.00026 1.89041 A38 1.88829 0.00000 0.00065 -0.00029 0.00036 1.88865 A39 1.98695 -0.00005 0.00093 -0.00093 -0.00001 1.98694 A40 2.13637 0.00002 0.00357 -0.00127 0.00229 2.13866 A41 2.15979 0.00004 -0.00442 0.00220 -0.00224 2.15755 A42 1.93281 -0.00014 0.00078 -0.00116 -0.00038 1.93244 A43 2.10203 0.00007 -0.00074 0.00063 -0.00011 2.10192 A44 2.24822 0.00007 -0.00001 0.00050 0.00049 2.24871 A45 1.99053 0.00019 -0.00131 0.00138 0.00007 1.99060 A46 2.08936 -0.00011 0.00014 -0.00037 -0.00023 2.08913 A47 2.20324 -0.00008 0.00118 -0.00102 0.00016 2.20340 A48 2.11559 -0.00005 0.00096 -0.00081 0.00016 2.11575 A49 2.09754 -0.00007 0.00005 -0.00023 -0.00018 2.09737 A50 2.07005 0.00012 -0.00102 0.00103 0.00002 2.07006 A51 2.11163 -0.00008 0.00056 -0.00061 -0.00005 2.11158 A52 2.09641 0.00007 -0.00058 0.00074 0.00016 2.09657 A53 2.07509 0.00001 0.00001 -0.00012 -0.00011 2.07499 A54 2.09274 -0.00007 0.00103 -0.00084 0.00019 2.09293 A55 2.10069 -0.00003 0.00068 -0.00064 0.00004 2.10073 A56 2.08975 0.00010 -0.00172 0.00149 -0.00023 2.08952 A57 2.09665 -0.00003 0.00093 -0.00063 0.00030 2.09695 A58 2.09860 -0.00015 0.00122 -0.00123 -0.00000 2.09859 A59 2.08793 0.00018 -0.00215 0.00186 -0.00029 2.08764 A60 2.09335 -0.00012 0.00155 -0.00131 0.00024 2.09359 A61 2.08978 0.00010 -0.00170 0.00147 -0.00023 2.08955 A62 2.10005 0.00001 0.00016 -0.00016 -0.00001 2.10005 A63 2.11067 -0.00003 0.00003 -0.00013 -0.00010 2.11056 A64 2.08053 0.00005 -0.00085 0.00084 -0.00001 2.08052 A65 2.09197 -0.00002 0.00083 -0.00072 0.00011 2.09209 A66 2.10417 -0.00001 -0.00069 0.00043 -0.00026 2.10391 A67 2.13609 0.00009 0.00007 0.00017 0.00024 2.13634 A68 2.04243 -0.00008 0.00059 -0.00055 0.00004 2.04247 A69 2.09277 0.00005 -0.00042 0.00038 -0.00005 2.09272 A70 2.08939 -0.00004 -0.00008 -0.00015 -0.00023 2.08916 A71 2.10101 -0.00001 0.00051 -0.00022 0.00028 2.10129 A72 2.06950 0.00004 0.00012 0.00005 0.00017 2.06967 A73 2.07478 0.00005 -0.00051 0.00039 -0.00013 2.07466 A74 2.13890 -0.00009 0.00039 -0.00044 -0.00005 2.13885 A75 2.06182 0.00005 -0.00024 0.00028 0.00004 2.06187 A76 2.10112 -0.00005 -0.00002 -0.00015 -0.00016 2.10095 A77 2.12024 -0.00000 0.00025 -0.00013 0.00012 2.12036 A78 2.08127 -0.00002 0.00013 -0.00020 -0.00007 2.08119 A79 2.11987 0.00001 0.00026 -0.00010 0.00016 2.12003 A80 2.08204 0.00001 -0.00039 0.00030 -0.00008 2.08196 A81 2.08053 -0.00000 0.00024 -0.00027 -0.00004 2.08049 A82 2.05337 -0.00008 0.00021 -0.00029 -0.00009 2.05329 A83 2.14918 0.00008 -0.00044 0.00053 0.00008 2.14927 A84 3.14384 -0.00026 0.00572 -0.01525 -0.00953 3.13431 A85 3.14338 -0.00007 -0.00288 0.00030 -0.00257 3.14081 D1 0.00117 -0.00005 -0.00243 0.00097 -0.00146 -0.00028 D2 3.13003 0.00001 0.00138 0.00060 0.00200 3.13203 D3 0.00313 0.00005 0.00181 -0.00036 0.00146 0.00458 D4 -3.12273 0.00003 0.00012 0.00089 0.00101 -3.12172 D5 1.23486 -0.00004 0.01786 -0.00638 0.01148 1.24634 D6 -0.87084 -0.00001 0.02123 -0.00914 0.01210 -0.85874 D7 -2.97309 -0.00004 0.02060 -0.00754 0.01306 -2.96003 D8 0.00792 -0.00000 -0.00026 -0.00104 -0.00131 0.00661 D9 3.07261 -0.00001 0.00501 -0.00224 0.00283 3.07544 D10 -0.00987 0.00000 0.00093 0.00040 0.00133 -0.00855 D11 -3.13711 0.00002 -0.00145 0.00210 0.00064 -3.13647 D12 -3.06623 0.00000 -0.00545 0.00181 -0.00361 -3.06984 D13 0.08972 0.00002 -0.00783 0.00351 -0.00430 0.08542 D14 -1.54733 0.00010 0.01821 0.00177 0.01998 -1.52735 D15 2.59189 0.00008 0.02007 0.00103 0.02110 2.61299 D16 0.55191 0.00009 0.01838 0.00235 0.02073 0.57264 D17 1.50073 0.00010 0.02504 0.00017 0.02521 1.52593 D18 -0.64324 0.00007 0.02689 -0.00057 0.02633 -0.61691 D19 -2.68322 0.00009 0.02520 0.00075 0.02596 -2.65726 D20 -0.00379 0.00000 -0.00050 0.00143 0.00094 -0.00285 D21 3.12974 -0.00000 0.00079 -0.00039 0.00041 3.13015 D22 -0.00181 0.00000 0.00104 -0.00122 -0.00019 -0.00201 D23 -3.13518 0.00000 -0.00028 0.00063 0.00035 -3.13483 D24 0.00690 -0.00000 -0.00114 0.00045 -0.00068 0.00622 D25 3.13344 -0.00002 0.00138 -0.00136 0.00003 3.13348 D26 -0.00515 0.00003 0.00232 -0.00131 0.00102 -0.00413 D27 -3.13381 -0.00003 -0.00163 -0.00090 -0.00252 -3.13633 D28 0.00770 0.00002 -0.00090 0.00104 0.00015 0.00784 D29 3.13980 -0.00001 -0.00034 -0.00025 -0.00059 3.13921 D30 1.01219 0.00004 0.02303 0.00049 0.02352 1.03571 D31 3.13011 0.00001 0.02060 0.00307 0.02367 -3.12940 D32 -1.03157 0.00006 0.02129 0.00189 0.02318 -1.00839 D33 3.13507 0.00005 0.01937 0.00171 0.02108 -3.12704 D34 -1.03020 0.00002 0.01695 0.00429 0.02124 -1.00896 D35 1.09131 0.00007 0.01763 0.00311 0.02074 1.11205 D36 -1.05893 -0.00003 0.02037 -0.00015 0.02022 -1.03870 D37 1.05899 -0.00007 0.01795 0.00243 0.02038 1.07937 D38 -3.10269 -0.00001 0.01864 0.00125 0.01989 -3.08280 D39 -1.02032 -0.00000 0.00514 -0.00055 0.00458 -1.01573 D40 1.11845 0.00011 0.00044 0.00387 0.00431 1.12276 D41 -3.10532 0.00005 0.00173 0.00280 0.00452 -3.10079 D42 -3.12864 -0.00006 0.00851 -0.00369 0.00482 -3.12382 D43 -0.98988 0.00005 0.00382 0.00073 0.00454 -0.98534 D44 1.06954 -0.00001 0.00510 -0.00035 0.00476 1.07430 D45 1.04220 -0.00006 0.00633 -0.00247 0.00386 1.04606 D46 -3.10222 0.00005 0.00164 0.00195 0.00359 -3.09864 D47 -1.04280 -0.00001 0.00292 0.00088 0.00380 -1.03900 D48 -0.02421 -0.00000 0.01168 -0.00064 0.01104 -0.01317 D49 -3.13098 0.00000 0.01278 -0.00249 0.01029 -3.12068 D50 2.04949 0.00007 0.01161 -0.00007 0.01154 2.06103 D51 -1.05728 0.00008 0.01271 -0.00192 0.01079 -1.04648 D52 -2.12537 0.00005 0.01124 -0.00011 0.01113 -2.11425 D53 1.05105 0.00005 0.01233 -0.00196 0.01037 1.06142 D54 1.01549 -0.00001 -0.00681 0.00503 -0.00177 1.01371 D55 3.11225 -0.00002 -0.00708 0.00493 -0.00215 3.11010 D56 -1.07621 -0.00002 -0.00561 0.00424 -0.00137 -1.07759 D57 -1.12945 0.00002 -0.00186 0.00015 -0.00171 -1.13116 D58 0.96731 0.00001 -0.00214 0.00005 -0.00209 0.96523 D59 3.06203 0.00001 -0.00066 -0.00064 -0.00131 3.06072 D60 3.08661 0.00001 -0.00492 0.00252 -0.00240 3.08421 D61 -1.09981 0.00000 -0.00520 0.00242 -0.00278 -1.10259 D62 0.99491 -0.00000 -0.00373 0.00173 -0.00200 0.99291 D63 2.30873 -0.00005 -0.01944 -0.00361 -0.02305 2.28568 D64 -0.84687 0.00001 -0.01519 -0.00405 -0.01924 -0.86611 D65 -1.82514 -0.00010 -0.02204 -0.00105 -0.02308 -1.84822 D66 1.30245 -0.00003 -0.01779 -0.00148 -0.01927 1.28318 D67 0.25273 -0.00007 -0.01905 -0.00343 -0.02248 0.23025 D68 -2.90286 -0.00001 -0.01480 -0.00387 -0.01866 -2.92153 D69 -0.00671 -0.00005 -0.00094 -0.00029 -0.00124 -0.00795 D70 -3.13809 -0.00003 -0.00153 0.00110 -0.00044 -3.13853 D71 3.11747 -0.00003 0.00093 -0.00167 -0.00075 3.11672 D72 -0.01391 -0.00001 0.00033 -0.00028 0.00005 -0.01386 D73 3.00738 0.00000 0.00495 -0.00164 0.00331 3.01070 D74 -0.13686 0.00000 0.00511 -0.00203 0.00309 -0.13377 D75 -0.14495 -0.00002 0.00557 -0.00309 0.00248 -0.14248 D76 2.99399 -0.00002 0.00573 -0.00348 0.00225 2.99624 D77 3.13437 -0.00000 0.00000 -0.00033 -0.00033 3.13404 D78 -0.01813 -0.00000 -0.00070 0.00024 -0.00045 -0.01858 D79 -0.00461 -0.00000 -0.00016 0.00005 -0.00011 -0.00472 D80 3.12607 -0.00000 -0.00086 0.00063 -0.00023 3.12584 D81 -3.13547 0.00000 0.00021 0.00015 0.00035 -3.13512 D82 -0.00087 0.00000 0.00043 -0.00010 0.00033 -0.00054 D83 0.00354 0.00000 0.00037 -0.00023 0.00013 0.00368 D84 3.13814 0.00000 0.00058 -0.00048 0.00011 3.13825 D85 0.00246 0.00000 -0.00027 0.00015 -0.00012 0.00235 D86 3.13903 0.00000 -0.00012 0.00033 0.00020 3.13923 D87 -3.12835 -0.00000 0.00042 -0.00042 0.00000 -3.12835 D88 0.00822 0.00000 0.00057 -0.00025 0.00032 0.00854 D89 3.14082 0.00001 0.00053 0.00011 0.00064 3.14145 D90 0.00082 0.00000 0.00050 -0.00018 0.00032 0.00114 D91 0.00422 0.00000 0.00037 -0.00006 0.00032 0.00454 D92 -3.13578 -0.00000 0.00035 -0.00035 -0.00000 -3.13578 D93 3.14132 -0.00001 -0.00032 -0.00029 -0.00061 3.14071 D94 0.00179 -0.00001 -0.00058 0.00007 -0.00051 0.00128 D95 -0.00187 -0.00000 -0.00029 -0.00000 -0.00029 -0.00217 D96 -3.14140 -0.00000 -0.00056 0.00036 -0.00019 3.14159 D97 -0.00035 0.00000 -0.00014 0.00021 0.00007 -0.00028 D98 -3.13490 0.00000 -0.00035 0.00045 0.00010 -3.13481 D99 3.13917 -0.00000 0.00012 -0.00015 -0.00003 3.13914 D100 0.00462 -0.00000 -0.00009 0.00009 -0.00001 0.00461 D101 -3.10930 -0.00001 -0.00214 -0.00012 -0.00226 -3.11156 D102 0.02591 0.00000 -0.00188 0.00024 -0.00163 0.02428 D103 -0.00072 -0.00001 -0.00319 0.00164 -0.00155 -0.00226 D104 3.13449 0.00000 -0.00292 0.00201 -0.00091 3.13357 D105 -0.01690 0.00007 0.00280 0.00209 0.00489 -0.01201 D106 3.10925 -0.00001 0.00303 -0.00088 0.00215 3.11140 D107 -3.12483 0.00007 0.00388 0.00029 0.00417 -3.12065 D108 0.00132 -0.00001 0.00411 -0.00268 0.00142 0.00275 D109 3.14055 0.00000 0.00134 -0.00073 0.00062 3.14117 D110 -0.00003 0.00002 0.00029 0.00034 0.00063 0.00060 D111 0.00539 -0.00001 0.00107 -0.00109 -0.00002 0.00537 D112 -3.13519 0.00001 0.00002 -0.00003 -0.00001 -3.13519 D113 -3.14034 0.00001 0.00085 -0.00033 0.00053 -3.13982 D114 -0.00006 -0.00000 -0.00046 0.00036 -0.00009 -0.00015 D115 0.00023 -0.00001 0.00191 -0.00139 0.00051 0.00075 D116 3.14052 -0.00001 0.00060 -0.00071 -0.00010 3.14041 D117 0.00033 -0.00001 -0.00107 0.00040 -0.00067 -0.00033 D118 3.13906 -0.00002 -0.00139 0.00020 -0.00118 3.13787 D119 -3.13993 -0.00000 0.00025 -0.00029 -0.00004 -3.13997 D120 -0.00121 -0.00001 -0.00007 -0.00049 -0.00056 -0.00177 D121 3.12523 -0.00006 -0.00177 -0.00125 -0.00302 3.12221 D122 -0.00115 0.00002 -0.00199 0.00167 -0.00032 -0.00146 D123 -0.01356 -0.00005 -0.00146 -0.00106 -0.00252 -0.01607 D124 -3.13993 0.00003 -0.00168 0.00187 0.00019 -3.13974 Item Value Threshold Converged? Maximum Force 0.000306 0.000002 NO RMS Force 0.000078 0.000001 NO Maximum Displacement 0.163243 0.000006 NO RMS Displacement 0.033071 0.000004 NO Predicted change in Energy=-2.006999D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.913002 8.086880 6.732098 2 9 0 -1.959955 10.839157 2.897243 3 9 0 2.371703 9.440659 -0.060576 4 8 0 1.140602 8.397137 4.449607 5 7 0 1.115790 11.236065 5.004467 6 7 0 2.253491 10.996339 5.708044 7 7 0 2.545847 12.737060 4.271385 8 7 0 -0.468994 7.335125 6.514242 9 7 0 3.629732 4.048814 12.055625 10 6 0 3.069090 11.925263 5.227556 11 6 0 1.314728 12.266526 4.156201 12 6 0 -0.045456 10.386083 5.150341 13 6 0 -0.010756 9.168516 4.192912 14 6 0 -1.301555 8.312692 4.397499 15 6 0 -1.296927 7.084081 3.487805 16 6 0 -1.434820 7.890222 5.830656 17 6 0 -2.155623 7.374517 8.093053 18 6 0 -0.853671 7.038162 7.804780 19 6 0 2.870113 4.558583 11.327798 20 6 0 0.099826 6.407553 8.718700 21 6 0 -0.202106 6.232809 10.078656 22 6 0 0.699342 5.628049 10.936376 23 6 0 1.938338 5.181678 10.449092 24 6 0 2.252919 5.354580 9.092871 25 6 0 1.341984 5.960313 8.243460 26 6 0 0.091099 9.646272 2.753720 27 6 0 1.196504 9.309330 1.971020 28 6 0 1.292942 9.781962 0.671105 29 6 0 0.324143 10.591379 0.097914 30 6 0 -0.782035 10.936087 0.867653 31 6 0 -0.876628 10.463400 2.166436 32 1 0 4.082752 12.021719 5.591957 33 1 0 0.541226 12.637239 3.496309 34 1 0 0.993128 7.957988 5.306793 35 1 0 -2.161408 8.941282 4.146528 36 1 0 -2.704924 7.231052 9.012329 37 1 0 -1.150001 6.582822 10.475691 38 1 0 0.456500 5.500139 11.985833 39 1 0 3.209606 5.010408 8.714521 40 1 0 1.584047 6.087575 7.193962 41 1 0 1.976693 8.683982 2.385708 42 1 0 0.435856 10.941902 -0.921402 43 1 0 -1.569857 11.568708 0.474855 44 1 0 -0.939716 10.989283 4.976502 45 1 0 -0.058201 10.036793 6.185486 46 1 0 -0.412910 6.472491 3.683397 47 1 0 -2.186065 6.472548 3.657551 48 1 0 -1.282750 7.381786 2.436201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815542 0.000000 3 F 8.712132 5.428420 0.000000 4 O 4.662374 4.241079 4.790229 0.000000 5 N 5.397522 3.749418 5.518646 2.892749 0.000000 6 N 6.017166 5.067389 5.975876 3.094841 1.358990 7 N 7.581446 5.078637 5.446326 4.565239 2.198967 8 N 2.566276 5.252036 7.465324 2.825135 4.473063 9 N 9.351646 12.697611 13.321297 9.107974 10.377636 10 C 7.265140 5.648121 5.884211 4.095356 2.083301 11 C 6.479073 3.787599 5.184971 3.884401 1.349436 12 C 4.001389 2.991159 5.821523 2.419436 1.446458 13 C 4.005052 2.875617 4.882861 1.409448 2.490479 14 C 2.845717 3.011193 5.885539 2.444172 3.841624 15 C 3.760684 3.858622 5.621682 2.930994 5.035915 16 C 1.742497 4.192481 7.183320 2.965984 4.287524 17 C 1.712682 6.248076 9.552344 5.018521 5.929002 18 C 2.547803 6.305184 8.833960 4.132932 5.416911 19 C 8.186193 11.569331 12.400731 8.064442 9.362208 20 C 3.980434 7.600734 9.562261 4.823568 6.175940 21 C 4.688921 8.710979 10.941609 6.178461 7.246849 22 C 6.063895 9.942593 11.758645 7.066876 8.173789 23 C 6.766960 10.209514 11.348121 6.853422 8.183895 24 C 6.302813 9.285187 10.024756 5.661652 7.252585 25 C 4.991133 7.955373 9.062568 4.513534 6.194821 26 C 5.223392 2.377056 3.628180 2.353258 2.939948 27 C 6.407050 3.627877 2.350685 2.641706 3.594527 28 C 7.569605 4.081016 1.347430 4.027161 4.574257 29 C 7.795129 3.621428 2.354098 4.941511 5.011645 30 C 6.859354 2.348644 3.611644 4.793036 4.561245 31 C 5.535336 1.359731 4.069058 3.681240 3.552627 32 H 8.107001 6.721179 6.445207 4.806122 3.124942 33 H 6.565653 3.138134 5.120566 4.387082 2.137276 34 H 4.160043 4.777841 5.736500 0.974356 3.294274 35 H 2.824902 2.281058 6.204691 3.360241 4.091713 36 H 2.444420 7.139165 10.628834 6.079989 6.833810 37 H 4.402823 8.729564 11.470944 6.697186 7.531320 38 H 6.756219 10.814196 12.818411 8.102796 9.059525 39 H 7.133092 9.723137 9.865674 5.825822 7.543698 40 H 4.943075 7.321152 8.030684 3.614167 5.614277 41 H 6.569380 4.517039 2.590926 2.245218 3.756618 42 H 8.828481 4.509160 2.596585 5.985001 5.971999 43 H 7.285620 2.559763 4.511227 5.762300 5.276431 44 H 3.924274 2.320936 6.223815 3.365199 2.070456 45 H 3.500120 3.882396 6.728529 2.671868 2.052149 46 H 4.260433 4.698846 5.530047 2.589351 5.174339 47 H 3.547865 4.438070 6.588429 3.924042 5.950422 48 H 4.648615 3.553108 4.881380 3.310193 5.215788 6 7 8 9 10 6 N 0.000000 7 N 2.275867 0.000000 8 N 4.633181 6.580317 0.000000 9 N 9.510727 11.715581 7.635857 0.000000 10 C 1.326261 1.359067 5.936578 10.439123 0.000000 11 C 2.214241 1.322998 5.749846 11.631463 2.083758 12 C 2.443072 3.607562 3.368673 10.067320 3.474972 13 C 3.280758 4.390544 2.993306 10.064132 4.260937 14 C 4.643042 5.864592 2.475762 10.057094 5.730811 15 C 5.730680 6.880194 3.147669 10.338876 6.747286 16 C 4.823550 6.462884 1.306998 8.896985 6.077045 17 C 6.184347 8.091096 2.310609 7.760967 7.497865 18 C 5.451414 7.517914 1.379004 6.863438 6.775978 19 C 8.567763 10.806739 6.482988 1.169024 9.566636 20 C 5.895700 8.113216 2.458369 5.399904 7.172846 21 C 6.915448 9.142260 3.740505 4.833345 8.163205 22 C 7.653063 9.918151 4.882047 3.511963 8.823901 23 C 7.509137 9.778391 5.090739 2.593288 8.603428 24 C 6.579248 8.822332 4.240365 3.518317 7.666855 25 C 5.711457 7.946758 2.856561 4.839444 6.903564 26 C 3.902134 4.228719 4.449340 11.418358 4.492448 27 C 4.234214 4.343010 5.226111 11.631547 4.577631 28 C 5.269547 4.823317 6.575233 12.959046 5.339446 29 C 5.946422 5.192087 7.238890 14.025653 5.968853 30 C 5.713793 5.089566 6.704394 13.858894 5.900711 31 C 4.756538 4.616673 5.371749 12.619440 5.203478 32 H 2.100257 2.148885 6.597967 10.273823 1.081483 33 H 3.242865 2.151560 6.183921 12.512466 3.145508 34 H 3.313774 5.130549 1.995918 8.232864 4.478299 35 H 5.113993 6.048286 3.324166 10.955700 6.118077 36 H 7.048516 8.964557 3.354200 7.714672 8.348614 37 H 7.334395 9.488275 4.089353 5.635888 8.595657 38 H 8.535105 10.781981 5.844828 3.490074 9.684118 39 H 6.766419 8.937739 4.876231 3.502020 7.745572 40 H 5.172240 7.326811 2.496673 5.654834 6.336458 41 H 4.057281 4.506346 4.984535 10.850098 4.446946 42 H 6.874323 5.885549 8.313628 15.037245 6.760962 43 H 6.506294 5.719939 7.457166 14.754618 6.650949 44 H 3.275938 3.962456 3.992380 10.916225 4.124270 45 H 2.548058 4.211448 2.752424 9.160528 3.776757 46 H 5.627974 6.953042 2.959893 9.607880 6.651426 47 H 6.661746 7.874763 3.442827 10.498839 7.733929 48 H 6.022869 6.834106 4.158702 11.303739 6.882830 11 12 13 14 15 11 C 0.000000 12 C 2.524773 0.000000 13 C 3.369854 1.549304 0.000000 14 C 4.747206 2.538406 1.562196 0.000000 15 C 5.841680 3.903002 2.548781 1.528742 0.000000 16 C 5.432849 2.936406 2.518770 1.500060 2.481498 17 C 7.174531 4.709766 4.798957 3.907265 4.693615 18 C 6.734231 4.348314 4.277208 3.665323 4.339915 19 C 10.642528 8.978935 8.969810 8.917690 9.230810 20 C 7.524622 5.346306 5.302631 4.926073 5.456269 21 C 8.589644 6.446900 6.580044 6.149003 6.735177 22 C 9.508882 7.528068 7.649409 7.346278 7.847696 23 C 9.496548 7.687525 7.670309 7.544663 7.908578 24 C 8.545519 6.792797 6.609080 6.590238 6.856336 25 C 7.514968 5.574928 5.341293 5.226223 5.553644 26 C 3.214024 2.511923 1.519835 2.533758 3.005048 27 C 3.678858 3.579098 2.532609 3.622346 3.670090 28 C 4.280120 4.713791 3.805137 4.772441 4.681857 29 C 4.500786 5.070086 4.348069 5.130472 5.140075 30 C 4.120805 4.380236 3.844025 4.428535 4.687031 31 C 3.465901 3.098469 2.555986 3.127899 3.652734 32 H 3.127825 4.462335 5.182172 6.646381 7.599255 33 H 1.082216 2.854421 3.580778 4.786407 5.849482 34 H 4.471106 2.645521 1.927147 2.493632 3.052340 35 H 4.810495 2.751789 2.163121 1.094284 2.151846 36 H 8.068183 5.651721 5.851418 4.943283 5.703019 37 H 8.849595 6.636579 6.888905 6.321379 7.007382 38 H 10.383818 8.417147 8.625830 8.281547 8.820423 39 H 8.776109 7.224728 6.935816 7.063450 7.206075 40 H 6.890570 5.030789 4.587145 4.593261 4.798816 41 H 4.050613 3.824843 2.729599 3.864204 3.806689 42 H 5.320630 6.116098 5.431443 6.182399 6.109536 43 H 4.728645 5.057921 4.692085 5.104974 5.409643 44 H 2.717859 1.092598 2.189103 2.762302 4.194571 45 H 3.312799 1.092563 2.174053 2.777652 4.186936 46 H 6.064578 4.195610 2.773064 2.164711 1.092605 47 H 6.787811 4.703869 3.505257 2.171638 1.092407 48 H 5.793615 4.233586 2.810055 2.171090 1.093024 16 17 18 19 20 16 C 0.000000 17 C 2.429804 0.000000 18 C 2.227309 1.375252 0.000000 19 C 7.736332 6.606897 5.694430 0.000000 20 C 3.590855 2.532490 1.463582 4.230907 0.000000 21 C 4.723569 3.010373 2.498728 3.715094 1.403987 22 C 5.978331 4.391522 3.769239 2.451370 2.425930 23 C 6.328061 5.207685 4.270156 1.424281 2.806627 24 C 5.538135 4.951265 3.760921 2.451416 2.425813 25 C 4.154132 3.775692 2.484974 3.716607 1.403151 26 C 3.857418 6.222307 5.762641 10.349991 6.787514 27 C 4.882061 7.242896 6.587425 10.626376 7.426587 28 C 6.135172 8.530751 7.938873 11.972313 8.807607 29 C 6.576818 8.967703 8.567869 12.999496 9.585023 30 C 5.859593 8.171777 7.957555 12.783794 9.106275 31 C 4.512132 6.804544 6.597250 11.525428 7.767594 32 H 6.897090 8.171248 7.355318 9.490457 7.560362 33 H 5.646955 7.489946 7.201272 11.490023 8.141080 34 H 2.484744 4.244799 3.239858 7.164602 3.852654 35 H 2.113988 4.246157 4.326066 9.802800 5.695412 36 H 3.488655 1.080455 2.218676 6.601858 2.937855 37 H 4.833918 2.704630 2.725603 4.580933 2.163286 38 H 6.868463 5.048783 4.643626 2.673025 3.409513 39 H 6.179053 5.895839 4.631374 2.673690 3.409217 40 H 3.771166 4.055825 2.686853 4.591338 2.151772 41 H 4.912855 7.166905 6.331352 9.888281 6.986526 42 H 7.642151 10.035059 9.646156 14.025523 10.658555 43 H 6.498777 8.716152 8.646766 13.661682 9.868451 44 H 3.252520 4.925227 4.859827 9.808551 6.006409 45 H 2.574636 3.889178 3.499524 8.064067 4.428715 46 H 2.768571 4.826569 4.183306 8.536870 5.061757 47 H 2.701214 4.526384 4.392574 9.384076 5.553805 48 H 3.435689 5.723805 5.396650 10.211624 6.506185 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.413214 1.404209 0.000000 24 C 2.787509 2.426293 1.402923 0.000000 25 C 2.413797 2.788402 2.413861 1.384996 0.000000 26 C 8.086555 9.136297 9.086454 7.954679 6.729654 27 C 8.783783 9.704463 9.458622 8.214428 7.112003 28 C 10.165317 11.089776 10.825349 9.562919 8.482215 29 C 10.903636 11.926763 11.790564 10.585532 9.425110 30 C 10.358558 11.478194 11.502941 10.393189 9.147258 31 C 8.997561 10.137857 10.218758 9.158035 7.882275 32 H 8.485397 8.993847 8.658893 7.749544 7.161209 33 H 9.213933 10.222932 10.289728 9.342833 8.231525 34 H 5.213013 6.099764 5.919844 4.764367 3.568812 35 H 6.809173 8.078579 8.406239 7.537707 6.159934 36 H 2.897868 4.226181 5.274856 5.301683 4.310847 37 H 1.085656 2.131640 3.391423 3.873065 3.402993 38 H 2.146600 1.084755 2.158433 3.408451 3.873138 39 H 3.872326 3.408745 2.157358 1.084828 2.147610 40 H 3.396012 3.872923 3.397359 2.142552 1.084545 41 H 8.362826 9.169748 8.791233 7.493147 6.491108 42 H 11.982647 12.996667 12.834554 11.610579 10.470530 43 H 11.071384 12.242716 12.352611 11.291554 10.014197 44 H 7.014278 8.182264 8.482967 7.673806 6.416363 45 H 5.444977 6.525476 6.762887 5.976393 4.776344 46 H 6.403220 7.386196 7.277994 6.133415 4.912856 47 H 6.724891 7.875281 8.049974 7.106133 5.808621 48 H 7.803529 8.902655 8.911920 7.805241 6.529478 26 27 28 29 30 26 C 0.000000 27 C 1.395732 0.000000 28 C 2.408345 1.386528 0.000000 29 C 2.828577 2.431705 1.386462 0.000000 30 C 2.446066 2.788973 2.382471 1.391026 0.000000 31 C 1.396101 2.380743 2.721656 2.395207 1.385359 32 H 5.443495 5.366440 6.083941 6.808637 6.867591 33 H 3.114472 3.718988 4.086498 3.972626 3.399231 34 H 3.190947 3.604840 4.990629 5.874923 5.632606 35 H 2.740568 4.017943 4.971704 5.029121 4.078350 36 H 7.267821 8.313869 9.595109 9.996692 9.152079 37 H 8.399636 9.234141 10.598697 11.222295 10.554654 38 H 10.126986 10.740299 12.126694 12.932937 12.437742 39 H 8.169912 8.246703 9.546616 10.663914 10.612267 40 H 5.882938 6.148904 7.502060 8.498559 8.314361 41 H 2.148697 1.082461 2.147775 3.406330 3.871311 42 H 3.912038 3.407342 2.148520 1.083675 2.164258 43 H 3.412882 3.872473 3.380324 2.164369 1.084049 44 H 2.794104 4.051987 4.997883 5.055323 4.112217 45 H 3.457140 4.457041 5.683215 6.124728 5.441693 46 H 3.345326 3.683762 4.789200 5.510370 5.290403 47 H 4.009353 4.725832 5.654606 5.994742 5.447754 48 H 2.667616 3.174668 3.938350 4.283827 3.917156 31 32 33 34 35 31 C 0.000000 32 H 6.225593 0.000000 33 H 2.916238 4.160891 0.000000 34 H 4.431131 5.112828 5.037605 0.000000 35 H 2.808606 7.111111 4.624620 3.502025 0.000000 36 H 7.788260 8.984542 8.377997 5.285360 5.186166 37 H 9.174821 8.989670 9.392976 5.762082 6.829611 38 H 11.082948 9.826615 11.091321 7.137126 8.952631 39 H 9.450389 7.724718 9.618656 5.021315 8.072553 40 H 7.104842 6.635059 7.593300 2.721954 5.608826 41 H 3.369844 5.084881 4.349970 3.166576 4.504505 42 H 3.389148 7.542527 4.733016 6.928544 6.035907 43 H 2.136286 7.638190 3.837657 6.553916 4.553513 44 H 2.859546 5.164291 2.664567 3.610226 2.525014 45 H 4.123661 4.630303 3.788576 2.489744 3.127455 46 H 4.294597 7.392395 6.240953 2.611332 3.060501 47 H 4.457012 8.592631 6.742961 3.877344 2.516815 48 H 3.119944 7.763787 5.663082 3.708359 2.475739 36 37 38 39 40 36 H 0.000000 37 H 2.231461 0.000000 38 H 4.672514 2.456333 0.000000 39 H 6.324683 4.957860 4.303593 0.000000 40 H 4.796798 4.300004 4.957668 2.472818 0.000000 41 H 8.242612 8.924064 10.227915 7.420855 5.478577 42 H 11.059563 12.304888 14.007496 11.650207 9.525858 43 H 9.643241 11.182668 13.169520 11.564889 9.226934 44 H 5.790352 7.049979 9.011706 8.181480 5.942495 45 H 4.782089 5.614962 7.381745 6.506852 4.394351 46 H 5.850322 6.833062 8.404271 6.369655 4.057100 47 H 5.433065 6.897291 8.791417 7.538173 5.183450 48 H 6.729842 8.080184 9.887419 8.076014 5.703490 41 42 43 44 45 41 H 0.000000 42 H 4.290613 0.000000 43 H 4.954898 2.522956 0.000000 44 H 4.531232 6.056378 4.582317 0.000000 45 H 4.517655 7.181308 6.102719 1.773683 0.000000 46 H 3.504980 6.473038 6.132267 4.727690 4.369269 47 H 4.882272 6.914941 6.039877 4.867640 4.860258 48 H 3.510303 5.186668 4.632453 4.425476 4.754548 46 47 48 46 H 0.000000 47 H 1.773344 0.000000 48 H 1.771705 1.770421 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): 0.2376351 0.0708624 0.0647001 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 3121.9524269591 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-28393.chk" B after Tr= -0.029982 0.006198 -0.003170 Rot= 1.000000 -0.000082 -0.000195 0.000809 Ang= -0.10 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2771. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 1108 594. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1360 734. Error on total polarization charges = 0.00904 SCF Done: E(RM06L) = -1795.28673482 A.U. after 10 cycles NFock= 10 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 -0.000168499 0.000004931 0.000177610 2 9 -0.000003514 -0.000056945 -0.000028609 3 9 0.000005978 -0.000001038 0.000028259 4 8 -0.000185609 -0.000462454 0.000275438 5 7 -0.000025807 0.000243223 0.000014514 6 7 0.000013782 -0.000114746 -0.000148474 7 7 0.000001148 0.000052267 -0.000094772 8 7 0.000255302 -0.000011122 -0.000125237 9 7 0.000355966 -0.000215488 -0.000024136 10 6 0.000124021 -0.000088797 0.000208811 11 6 -0.000079314 0.000140782 -0.000202410 12 6 -0.000166818 0.000152188 0.000292329 13 6 0.000358841 0.000071550 0.000025493 14 6 -0.000507717 -0.000253958 -0.000147304 15 6 0.000086971 0.000069842 -0.000067169 16 6 0.000367988 0.000018738 0.000040275 17 6 -0.000078378 0.000064991 0.000062086 18 6 -0.000131643 0.000115736 -0.000176107 19 6 -0.000720659 0.000438033 0.000103497 20 6 -0.000116712 0.000022413 -0.000012133 21 6 -0.000123454 0.000055841 0.000259995 22 6 -0.000161104 -0.000023907 0.000339287 23 6 0.000302940 -0.000123718 -0.000258349 24 6 0.000174747 -0.000028212 -0.000204982 25 6 0.000283395 -0.000118804 -0.000107675 26 6 -0.000071172 0.000194980 0.000092459 27 6 -0.000068987 0.000047790 -0.000093807 28 6 0.000206176 -0.000093126 -0.000094433 29 6 -0.000269628 0.000105747 0.000151467 30 6 -0.000000960 0.000053723 -0.000142495 31 6 0.000101826 -0.000224364 -0.000095376 32 1 -0.000047718 -0.000010086 -0.000003269 33 1 -0.000033424 -0.000055471 0.000195658 34 1 0.000089004 0.000204681 -0.000110886 35 1 0.000001446 -0.000074818 -0.000006665 36 1 -0.000012989 -0.000030997 -0.000003398 37 1 0.000093840 -0.000052254 -0.000010755 38 1 -0.000064888 0.000030493 -0.000030192 39 1 -0.000000352 0.000015049 -0.000063741 40 1 0.000015446 0.000004863 0.000005944 41 1 0.000029765 -0.000030016 -0.000032931 42 1 0.000006198 0.000002738 -0.000029097 43 1 0.000044349 -0.000011244 0.000004976 44 1 0.000233498 -0.000194337 0.000128242 45 1 -0.000152078 0.000077188 -0.000074760 46 1 -0.000012223 -0.000034632 0.000009694 47 1 0.000064308 0.000101963 -0.000008895 48 1 -0.000013288 0.000020781 -0.000017972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000720659 RMS 0.000159792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000597378 RMS 0.000106361 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 1 2 3 4 5 6 7 8 DE= -1.66D-05 DEPred=-2.01D-05 R= 8.26D-01 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 7.1352D-01 3.2632D-01 Trust test= 8.26D-01 RLast= 1.09D-01 DXMaxT set to 4.24D-01 ITU= 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00035 0.00376 0.00395 0.00746 0.00852 Eigenvalues --- 0.01099 0.01239 0.01319 0.01584 0.01608 Eigenvalues --- 0.01700 0.01765 0.01808 0.01911 0.02044 Eigenvalues --- 0.02049 0.02063 0.02124 0.02133 0.02155 Eigenvalues --- 0.02173 0.02174 0.02191 0.02202 0.02208 Eigenvalues --- 0.02212 0.02218 0.02230 0.02237 0.02245 Eigenvalues --- 0.02256 0.02260 0.02327 0.02436 0.02489 Eigenvalues --- 0.02573 0.03103 0.04330 0.04497 0.05002 Eigenvalues --- 0.05356 0.05434 0.05607 0.05650 0.05866 Eigenvalues --- 0.06230 0.07046 0.08107 0.09558 0.12588 Eigenvalues --- 0.15694 0.15975 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16009 0.16034 0.16068 0.16346 0.17878 Eigenvalues --- 0.18559 0.19277 0.20973 0.21969 0.22031 Eigenvalues --- 0.22389 0.22941 0.23332 0.23490 0.23728 Eigenvalues --- 0.23889 0.24504 0.24852 0.24974 0.24992 Eigenvalues --- 0.24999 0.25074 0.25265 0.25571 0.26114 Eigenvalues --- 0.26747 0.28843 0.29525 0.29620 0.30230 Eigenvalues --- 0.31084 0.33094 0.33803 0.34430 0.34462 Eigenvalues --- 0.34526 0.34598 0.34720 0.35111 0.35378 Eigenvalues --- 0.35391 0.35421 0.35453 0.35520 0.35551 Eigenvalues --- 0.35679 0.35919 0.36024 0.36246 0.36678 Eigenvalues --- 0.38650 0.39301 0.41448 0.42247 0.42280 Eigenvalues --- 0.43040 0.43132 0.44592 0.45168 0.46383 Eigenvalues --- 0.46674 0.46680 0.46928 0.47106 0.47405 Eigenvalues --- 0.47920 0.48220 0.49324 0.51131 0.51527 Eigenvalues --- 0.52054 0.53416 0.54320 0.57091 0.59562 Eigenvalues --- 0.62970 0.66816 1.23740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-6.52940785D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.06243 1.02482 -0.18622 -0.32615 -0.40562 RFO-DIIS coefs: -0.05864 -0.01558 -0.09503 Iteration 1 RMS(Cart)= 0.03292309 RMS(Int)= 0.00029883 Iteration 2 RMS(Cart)= 0.00045724 RMS(Int)= 0.00000693 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000693 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29284 0.00025 -0.00196 0.00101 -0.00096 3.29188 R2 3.23650 -0.00011 0.00105 -0.00067 0.00037 3.23687 R3 2.56952 -0.00003 0.00106 -0.00040 0.00066 2.57018 R4 2.54627 -0.00001 -0.00108 0.00039 -0.00069 2.54558 R5 2.66347 0.00009 -0.00079 0.00027 -0.00052 2.66295 R6 1.84127 -0.00020 0.00004 -0.00018 -0.00014 1.84112 R7 2.56812 -0.00002 -0.00076 0.00034 -0.00041 2.56770 R8 2.55007 0.00001 0.00080 -0.00031 0.00050 2.55056 R9 2.73341 0.00008 -0.00207 0.00108 -0.00099 2.73242 R10 2.50627 -0.00004 0.00035 -0.00008 0.00027 2.50654 R11 2.56826 0.00019 -0.00062 0.00043 -0.00019 2.56807 R12 2.50010 0.00009 -0.00146 0.00080 -0.00066 2.49944 R13 2.46987 -0.00006 0.00005 0.00012 0.00018 2.47004 R14 2.60594 -0.00000 -0.00061 0.00039 -0.00023 2.60571 R15 2.20914 0.00031 -0.00055 0.00037 -0.00019 2.20895 R16 2.04371 -0.00004 0.00004 -0.00003 0.00001 2.04372 R17 2.04509 -0.00012 0.00054 -0.00043 0.00012 2.04521 R18 2.92776 0.00033 -0.00214 0.00185 -0.00029 2.92747 R19 2.06471 -0.00032 0.00109 -0.00092 0.00017 2.06488 R20 2.06464 -0.00009 0.00108 -0.00069 0.00038 2.06503 R21 2.95212 0.00009 -0.00166 0.00195 0.00029 2.95241 R22 2.87207 0.00022 -0.00031 0.00046 0.00015 2.87222 R23 2.88890 -0.00008 0.00011 -0.00023 -0.00012 2.88879 R24 2.83470 -0.00009 -0.00131 0.00101 -0.00030 2.83440 R25 2.06790 -0.00004 0.00096 -0.00072 0.00024 2.06813 R26 2.06472 0.00001 -0.00007 0.00004 -0.00003 2.06469 R27 2.06435 -0.00011 0.00049 -0.00048 0.00001 2.06436 R28 2.06552 0.00002 -0.00020 0.00020 0.00000 2.06552 R29 2.59885 0.00006 0.00025 -0.00012 0.00013 2.59898 R30 2.04176 0.00001 -0.00005 0.00008 0.00003 2.04179 R31 2.76577 0.00000 0.00006 -0.00010 -0.00003 2.76574 R32 2.69150 -0.00029 0.00142 -0.00113 0.00029 2.69179 R33 2.65315 0.00023 -0.00099 0.00080 -0.00019 2.65296 R34 2.65157 0.00031 -0.00139 0.00120 -0.00019 2.65138 R35 2.61441 -0.00010 0.00031 -0.00042 -0.00011 2.61430 R36 2.05159 -0.00010 0.00058 -0.00043 0.00015 2.05174 R37 2.65357 0.00024 -0.00110 0.00097 -0.00013 2.65344 R38 2.04989 -0.00002 0.00018 -0.00006 0.00011 2.05000 R39 2.65114 0.00021 -0.00082 0.00067 -0.00015 2.65099 R40 2.61726 -0.00011 0.00043 -0.00048 -0.00005 2.61721 R41 2.05003 0.00001 -0.00000 0.00010 0.00010 2.05013 R42 2.04949 -0.00000 0.00012 -0.00006 0.00006 2.04955 R43 2.63755 0.00013 -0.00044 0.00030 -0.00014 2.63741 R44 2.63825 -0.00008 -0.00004 -0.00010 -0.00014 2.63810 R45 2.62016 0.00005 -0.00000 0.00013 0.00013 2.62029 R46 2.04555 0.00003 -0.00028 0.00018 -0.00010 2.04546 R47 2.62003 0.00014 -0.00037 0.00036 -0.00001 2.62003 R48 2.62866 -0.00017 0.00046 -0.00042 0.00004 2.62870 R49 2.04785 0.00003 -0.00010 0.00008 -0.00002 2.04783 R50 2.61795 0.00005 -0.00035 0.00014 -0.00021 2.61774 R51 2.04856 -0.00004 0.00026 -0.00019 0.00007 2.04863 A1 1.55980 -0.00005 -0.00051 0.00061 0.00010 1.55990 A2 1.85798 -0.00000 0.00306 -0.00213 0.00093 1.85890 A3 1.91424 0.00006 0.00035 -0.00038 -0.00004 1.91420 A4 2.11323 -0.00014 0.00388 -0.00065 0.00321 2.11644 A5 2.25296 0.00008 -0.00374 0.00090 -0.00287 2.25009 A6 1.77594 0.00003 -0.00117 0.00114 -0.00003 1.77591 A7 1.77938 -0.00000 -0.00054 0.00072 0.00018 1.77956 A8 1.95497 -0.00021 0.00050 -0.00055 -0.00005 1.95492 A9 2.02249 -0.00005 0.00117 -0.00124 -0.00008 2.02242 A10 2.11390 0.00001 -0.00069 0.00054 -0.00015 2.11375 A11 2.14676 0.00004 -0.00048 0.00070 0.00022 2.14698 A12 1.93269 -0.00005 0.00021 -0.00024 -0.00003 1.93266 A13 2.14065 -0.00010 0.00040 -0.00076 -0.00037 2.14029 A14 2.20975 0.00015 -0.00055 0.00096 0.00040 2.21015 A15 1.96222 -0.00002 0.00189 0.00025 0.00214 1.96436 A16 1.89296 -0.00003 -0.00366 0.00080 -0.00286 1.89010 A17 1.86793 0.00009 0.00246 0.00008 0.00254 1.87046 A18 1.93251 0.00012 -0.00094 0.00072 -0.00021 1.93229 A19 1.91189 -0.00008 -0.00169 -0.00028 -0.00198 1.90990 A20 1.89409 -0.00007 0.00209 -0.00166 0.00043 1.89452 A21 1.91331 -0.00005 -0.00121 0.00084 -0.00037 1.91294 A22 1.92975 -0.00007 0.00022 0.00002 0.00023 1.92998 A23 1.86477 0.00008 0.00082 -0.00085 -0.00004 1.86473 A24 1.90826 -0.00004 -0.00144 0.00052 -0.00092 1.90734 A25 1.91734 0.00020 0.00237 0.00008 0.00245 1.91979 A26 1.93007 -0.00012 -0.00068 -0.00062 -0.00130 1.92877 A27 1.93890 -0.00002 0.00065 -0.00061 0.00003 1.93893 A28 1.93137 -0.00043 -0.00196 0.00105 -0.00092 1.93046 A29 1.88024 0.00017 -0.00073 0.00013 -0.00060 1.87964 A30 1.92032 0.00036 -0.00233 0.00213 -0.00021 1.92011 A31 1.90451 -0.00012 0.00222 -0.00151 0.00072 1.90523 A32 1.88714 0.00003 0.00232 -0.00130 0.00102 1.88816 A33 1.92387 0.00005 -0.00101 0.00048 -0.00053 1.92334 A34 1.93368 -0.00007 0.00100 -0.00083 0.00017 1.93385 A35 1.93227 -0.00002 0.00028 0.00004 0.00032 1.93259 A36 1.89375 0.00001 -0.00021 0.00014 -0.00006 1.89369 A37 1.89041 0.00001 -0.00085 0.00053 -0.00032 1.89008 A38 1.88865 0.00002 0.00077 -0.00034 0.00043 1.88908 A39 1.98694 0.00011 0.00062 -0.00043 0.00018 1.98712 A40 2.13866 0.00001 0.00350 -0.00103 0.00245 2.14111 A41 2.15755 -0.00012 -0.00406 0.00147 -0.00261 2.15494 A42 1.93244 -0.00005 0.00047 -0.00072 -0.00025 1.93218 A43 2.10192 0.00002 -0.00045 0.00033 -0.00012 2.10179 A44 2.24871 0.00003 -0.00002 0.00039 0.00037 2.24908 A45 1.99060 0.00019 -0.00106 0.00108 0.00002 1.99062 A46 2.08913 -0.00011 0.00005 -0.00032 -0.00027 2.08886 A47 2.20340 -0.00008 0.00102 -0.00077 0.00025 2.20365 A48 2.11575 -0.00005 0.00087 -0.00061 0.00025 2.11600 A49 2.09737 -0.00007 0.00005 -0.00024 -0.00019 2.09718 A50 2.07006 0.00012 -0.00091 0.00085 -0.00006 2.07000 A51 2.11158 -0.00004 0.00050 -0.00046 0.00004 2.11162 A52 2.09657 0.00005 -0.00058 0.00063 0.00004 2.09661 A53 2.07499 -0.00001 0.00008 -0.00016 -0.00008 2.07490 A54 2.09293 -0.00013 0.00106 -0.00083 0.00023 2.09317 A55 2.10073 -0.00001 0.00073 -0.00057 0.00016 2.10089 A56 2.08952 0.00015 -0.00179 0.00140 -0.00039 2.08913 A57 2.09695 -0.00026 0.00093 -0.00081 0.00012 2.09707 A58 2.09859 0.00002 0.00125 -0.00091 0.00034 2.09894 A59 2.08764 0.00024 -0.00218 0.00172 -0.00046 2.08718 A60 2.09359 -0.00014 0.00161 -0.00121 0.00040 2.09399 A61 2.08955 0.00014 -0.00178 0.00136 -0.00042 2.08914 A62 2.10005 0.00001 0.00017 -0.00016 0.00002 2.10006 A63 2.11056 -0.00004 -0.00007 -0.00007 -0.00015 2.11041 A64 2.08052 0.00003 -0.00084 0.00066 -0.00018 2.08034 A65 2.09209 0.00001 0.00092 -0.00059 0.00033 2.09241 A66 2.10391 0.00012 -0.00045 0.00029 -0.00017 2.10374 A67 2.13634 0.00002 -0.00012 0.00031 0.00019 2.13652 A68 2.04247 -0.00014 0.00059 -0.00054 0.00005 2.04251 A69 2.09272 0.00007 -0.00036 0.00033 -0.00003 2.09269 A70 2.08916 0.00001 -0.00034 0.00008 -0.00026 2.08890 A71 2.10129 -0.00008 0.00070 -0.00041 0.00029 2.10158 A72 2.06967 0.00000 0.00037 -0.00011 0.00025 2.06993 A73 2.07466 0.00007 -0.00053 0.00039 -0.00014 2.07452 A74 2.13885 -0.00007 0.00016 -0.00028 -0.00011 2.13874 A75 2.06187 0.00004 -0.00006 0.00016 0.00009 2.06196 A76 2.10095 -0.00003 -0.00030 0.00002 -0.00028 2.10067 A77 2.12036 -0.00001 0.00037 -0.00018 0.00019 2.12055 A78 2.08119 -0.00002 0.00005 -0.00016 -0.00011 2.08109 A79 2.12003 -0.00001 0.00042 -0.00019 0.00024 2.12026 A80 2.08196 0.00003 -0.00047 0.00034 -0.00013 2.08183 A81 2.08049 -0.00008 0.00019 -0.00025 -0.00006 2.08043 A82 2.05329 -0.00006 0.00022 -0.00029 -0.00007 2.05322 A83 2.14927 0.00014 -0.00038 0.00049 0.00011 2.14938 A84 3.13431 0.00060 0.00403 0.00069 0.00472 3.13903 A85 3.14081 0.00010 -0.00021 0.00080 0.00058 3.14139 D1 -0.00028 0.00001 -0.00010 -0.00053 -0.00063 -0.00092 D2 3.13203 0.00008 0.00295 0.00074 0.00372 3.13575 D3 0.00458 -0.00000 -0.00046 0.00099 0.00054 0.00512 D4 -3.12172 0.00000 -0.00028 0.00096 0.00069 -3.12104 D5 1.24634 -0.00021 0.01401 -0.00496 0.00905 1.25539 D6 -0.85874 -0.00009 0.01645 -0.00616 0.01029 -0.84845 D7 -2.96003 0.00004 0.01665 -0.00489 0.01176 -2.94827 D8 0.00661 0.00001 -0.00114 0.00004 -0.00111 0.00550 D9 3.07544 -0.00001 0.00434 -0.00165 0.00275 3.07819 D10 -0.00855 -0.00001 0.00155 -0.00036 0.00119 -0.00736 D11 -3.13647 0.00004 -0.00167 0.00224 0.00055 -3.13592 D12 -3.06984 0.00004 -0.00504 0.00160 -0.00339 -3.07323 D13 0.08542 0.00009 -0.00826 0.00419 -0.00404 0.08139 D14 -1.52735 0.00018 0.01861 0.00452 0.02312 -1.50423 D15 2.61299 0.00007 0.02113 0.00288 0.02400 2.63698 D16 0.57264 0.00013 0.01924 0.00438 0.02362 0.59627 D17 1.52593 0.00015 0.02561 0.00239 0.02800 1.55394 D18 -0.61691 0.00003 0.02814 0.00074 0.02888 -0.58803 D19 -2.65726 0.00009 0.02625 0.00225 0.02851 -2.62875 D20 -0.00285 -0.00002 0.00041 0.00030 0.00072 -0.00213 D21 3.13015 -0.00000 0.00073 -0.00029 0.00044 3.13059 D22 -0.00201 0.00001 0.00047 -0.00051 -0.00005 -0.00205 D23 -3.13483 -0.00000 0.00014 0.00009 0.00024 -3.13459 D24 0.00622 -0.00000 -0.00119 0.00050 -0.00069 0.00554 D25 3.13348 -0.00006 0.00220 -0.00224 -0.00002 3.13346 D26 -0.00413 -0.00001 0.00063 -0.00009 0.00054 -0.00359 D27 -3.13633 -0.00008 -0.00254 -0.00136 -0.00388 -3.14021 D28 0.00784 0.00001 -0.00101 0.00089 -0.00011 0.00773 D29 3.13921 0.00002 -0.00022 0.00007 -0.00016 3.13905 D30 1.03571 0.00013 0.02565 0.00006 0.02570 1.06142 D31 -3.12940 -0.00000 0.02424 0.00094 0.02517 -3.10423 D32 -1.00839 -0.00005 0.02398 0.00055 0.02453 -0.98386 D33 -3.12704 0.00016 0.02158 0.00178 0.02336 -3.10368 D34 -1.00896 0.00002 0.02017 0.00266 0.02283 -0.98614 D35 1.11205 -0.00002 0.01991 0.00227 0.02218 1.13423 D36 -1.03870 0.00009 0.02250 -0.00001 0.02249 -1.01621 D37 1.07937 -0.00005 0.02109 0.00087 0.02196 1.10133 D38 -3.08280 -0.00009 0.02083 0.00048 0.02132 -3.06148 D39 -1.01573 -0.00010 0.00597 -0.00080 0.00517 -1.01056 D40 1.12276 0.00005 0.00206 0.00223 0.00429 1.12704 D41 -3.10079 -0.00005 0.00332 0.00132 0.00465 -3.09615 D42 -3.12382 0.00003 0.00826 -0.00219 0.00608 -3.11774 D43 -0.98534 0.00018 0.00436 0.00084 0.00520 -0.98014 D44 1.07430 0.00008 0.00562 -0.00007 0.00556 1.07986 D45 1.04606 -0.00012 0.00669 -0.00223 0.00445 1.05052 D46 -3.09864 0.00003 0.00278 0.00079 0.00357 -3.09506 D47 -1.03900 -0.00007 0.00405 -0.00011 0.00393 -1.03507 D48 -0.01317 -0.00009 0.00640 -0.00152 0.00488 -0.00829 D49 -3.12068 -0.00016 0.00602 -0.00359 0.00243 -3.11826 D50 2.06103 -0.00000 0.00671 -0.00096 0.00575 2.06678 D51 -1.04648 -0.00007 0.00634 -0.00304 0.00330 -1.04319 D52 -2.11425 0.00001 0.00603 -0.00066 0.00537 -2.10888 D53 1.06142 -0.00006 0.00565 -0.00274 0.00291 1.06434 D54 1.01371 -0.00012 -0.00679 0.00454 -0.00225 1.01146 D55 3.11010 -0.00012 -0.00706 0.00449 -0.00257 3.10753 D56 -1.07759 -0.00016 -0.00525 0.00354 -0.00171 -1.07930 D57 -1.13116 0.00018 -0.00311 0.00215 -0.00096 -1.13212 D58 0.96523 0.00018 -0.00338 0.00210 -0.00128 0.96395 D59 3.06072 0.00015 -0.00157 0.00115 -0.00042 3.06030 D60 3.08421 0.00000 -0.00590 0.00338 -0.00252 3.08169 D61 -1.10259 0.00000 -0.00616 0.00333 -0.00284 -1.10542 D62 0.99291 -0.00003 -0.00436 0.00238 -0.00198 0.99093 D63 2.28568 -0.00001 -0.02364 -0.00007 -0.02371 2.26196 D64 -0.86611 0.00007 -0.02023 0.00131 -0.01892 -0.88503 D65 -1.84822 -0.00007 -0.02577 0.00133 -0.02444 -1.87266 D66 1.28318 0.00001 -0.02236 0.00271 -0.01965 1.26353 D67 0.23025 0.00001 -0.02303 -0.00004 -0.02307 0.20718 D68 -2.92153 0.00008 -0.01962 0.00134 -0.01829 -2.93981 D69 -0.00795 -0.00000 0.00092 -0.00128 -0.00036 -0.00831 D70 -3.13853 -0.00002 0.00008 -0.00039 -0.00031 -3.13884 D71 3.11672 -0.00001 0.00072 -0.00125 -0.00054 3.11619 D72 -0.01386 -0.00003 -0.00012 -0.00036 -0.00048 -0.01434 D73 3.01070 -0.00003 0.00436 -0.00167 0.00269 3.01339 D74 -0.13377 -0.00001 0.00427 -0.00151 0.00276 -0.13102 D75 -0.14248 -0.00002 0.00523 -0.00259 0.00264 -0.13983 D76 2.99624 0.00000 0.00514 -0.00244 0.00270 2.99895 D77 3.13404 0.00001 -0.00038 0.00021 -0.00017 3.13387 D78 -0.01858 0.00002 -0.00115 0.00073 -0.00042 -0.01900 D79 -0.00472 -0.00000 -0.00029 0.00006 -0.00023 -0.00495 D80 3.12584 -0.00000 -0.00106 0.00058 -0.00048 3.12536 D81 -3.13512 -0.00002 0.00052 -0.00037 0.00015 -3.13496 D82 -0.00054 -0.00001 0.00066 -0.00038 0.00028 -0.00027 D83 0.00368 -0.00000 0.00043 -0.00022 0.00021 0.00389 D84 3.13825 0.00001 0.00057 -0.00023 0.00034 3.13859 D85 0.00235 0.00001 -0.00018 0.00019 0.00001 0.00236 D86 3.13923 0.00000 -0.00004 0.00020 0.00016 3.13940 D87 -3.12835 0.00000 0.00058 -0.00033 0.00026 -3.12809 D88 0.00854 -0.00000 0.00073 -0.00032 0.00041 0.00895 D89 3.14145 -0.00001 0.00066 -0.00022 0.00044 -3.14129 D90 0.00114 -0.00001 0.00052 -0.00030 0.00023 0.00137 D91 0.00454 -0.00001 0.00051 -0.00022 0.00029 0.00482 D92 -3.13578 -0.00000 0.00038 -0.00030 0.00007 -3.13570 D93 3.14071 0.00001 -0.00052 0.00006 -0.00046 3.14025 D94 0.00128 0.00000 -0.00075 0.00025 -0.00050 0.00077 D95 -0.00217 0.00000 -0.00039 0.00014 -0.00024 -0.00241 D96 3.14159 0.00000 -0.00062 0.00033 -0.00029 3.14130 D97 -0.00028 -0.00000 -0.00010 0.00012 0.00002 -0.00026 D98 -3.13481 -0.00001 -0.00022 0.00012 -0.00010 -3.13490 D99 3.13914 0.00000 0.00013 -0.00007 0.00007 3.13921 D100 0.00461 -0.00001 0.00001 -0.00006 -0.00005 0.00456 D101 -3.11156 -0.00003 -0.00276 -0.00028 -0.00304 -3.11460 D102 0.02428 -0.00003 -0.00310 0.00027 -0.00283 0.02145 D103 -0.00226 0.00004 -0.00242 0.00171 -0.00071 -0.00297 D104 3.13357 0.00004 -0.00275 0.00225 -0.00050 3.13307 D105 -0.01201 0.00001 0.00199 0.00249 0.00448 -0.00753 D106 3.11140 0.00003 0.00359 -0.00046 0.00313 3.11453 D107 -3.12065 -0.00006 0.00164 0.00047 0.00211 -3.11855 D108 0.00275 -0.00005 0.00324 -0.00248 0.00076 0.00351 D109 3.14117 -0.00001 0.00105 -0.00064 0.00041 3.14157 D110 0.00060 -0.00001 0.00018 -0.00003 0.00015 0.00075 D111 0.00537 -0.00001 0.00138 -0.00119 0.00019 0.00557 D112 -3.13519 -0.00001 0.00051 -0.00057 -0.00006 -3.13525 D113 -3.13982 -0.00001 0.00054 -0.00039 0.00015 -3.13967 D114 -0.00015 0.00000 -0.00029 0.00016 -0.00013 -0.00029 D115 0.00075 -0.00001 0.00141 -0.00101 0.00040 0.00115 D116 3.14041 0.00000 0.00058 -0.00046 0.00012 3.14053 D117 -0.00033 0.00001 -0.00066 0.00030 -0.00036 -0.00069 D118 3.13787 0.00002 -0.00053 -0.00004 -0.00057 3.13730 D119 -3.13997 -0.00001 0.00018 -0.00026 -0.00008 -3.14005 D120 -0.00177 -0.00000 0.00031 -0.00060 -0.00029 -0.00205 D121 3.12221 0.00004 -0.00014 -0.00141 -0.00155 3.12065 D122 -0.00146 0.00002 -0.00172 0.00149 -0.00023 -0.00169 D123 -0.01607 0.00003 -0.00027 -0.00108 -0.00135 -0.01742 D124 -3.13974 0.00001 -0.00184 0.00182 -0.00002 -3.13977 Item Value Threshold Converged? Maximum Force 0.000597 0.000002 NO RMS Force 0.000106 0.000001 NO Maximum Displacement 0.168538 0.000006 NO RMS Displacement 0.033003 0.000004 NO Predicted change in Energy=-1.692250D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.896425 8.124101 6.744268 2 9 0 -1.942597 10.844215 2.900672 3 9 0 2.381532 9.421589 -0.056485 4 8 0 1.152423 8.398935 4.458730 5 7 0 1.104784 11.256743 4.992800 6 7 0 2.268540 11.025791 5.655062 7 7 0 2.480844 12.801306 4.247245 8 7 0 -0.467842 7.327217 6.517167 9 7 0 3.606989 3.993155 12.046145 10 6 0 3.050268 11.980591 5.168641 11 6 0 1.256225 12.309050 4.161291 12 6 0 -0.037582 10.385639 5.156836 13 6 0 0.000957 9.168655 4.199063 14 6 0 -1.289623 8.311714 4.401509 15 6 0 -1.278535 7.078594 3.498095 16 6 0 -1.427575 7.895913 5.836005 17 6 0 -2.144722 7.404647 8.104888 18 6 0 -0.850523 7.043679 7.811185 19 6 0 2.849272 4.514485 11.324712 20 6 0 0.096910 6.400727 8.722781 21 6 0 -0.201167 6.235068 10.084621 22 6 0 0.694462 5.618422 10.939881 23 6 0 1.923713 5.150443 10.448409 24 6 0 2.234312 5.314446 9.090249 25 6 0 1.329378 5.932209 8.243135 26 6 0 0.104341 9.643678 2.758991 27 6 0 1.208355 9.301191 1.976867 28 6 0 1.304731 9.768286 0.674873 29 6 0 0.337170 10.577507 0.099328 30 6 0 -0.767332 10.928244 0.868786 31 6 0 -0.861680 10.461085 2.169470 32 1 0 4.073048 12.089666 5.502771 33 1 0 0.454580 12.677661 3.534540 34 1 0 1.000492 7.952440 5.311244 35 1 0 -2.148923 8.938394 4.143425 36 1 0 -2.691824 7.275386 9.027594 37 1 0 -1.141277 6.601836 10.485240 38 1 0 0.454730 5.497470 11.990939 39 1 0 3.183667 4.953807 8.708635 40 1 0 1.568387 6.052667 7.192101 41 1 0 1.987279 8.675771 2.393684 42 1 0 0.448888 10.923405 -0.921557 43 1 0 -1.553970 11.561464 0.474479 44 1 0 -0.943887 10.974715 4.996939 45 1 0 -0.029400 10.034294 6.191546 46 1 0 -0.393221 6.470971 3.699986 47 1 0 -2.166220 6.465046 3.668209 48 1 0 -1.261312 7.370693 2.444964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.804377 0.000000 3 F 8.705776 5.428327 0.000000 4 O 4.657508 4.241001 4.789959 0.000000 5 N 5.375012 3.719369 5.522060 2.907673 0.000000 6 N 6.023540 5.035206 5.933633 3.094721 1.358770 7 N 7.551582 5.020985 5.473066 4.603292 2.198879 8 N 2.566050 5.255779 7.464464 2.830371 4.498669 9 N 9.352487 12.703330 13.320785 9.110689 10.429306 10 C 7.260734 5.600333 5.856419 4.115099 2.083214 11 C 6.436619 3.737293 5.233869 3.922785 1.349701 12 C 3.975861 2.988252 5.827540 2.418772 1.445936 13 C 3.995494 2.875886 4.882705 1.409173 2.491699 14 C 2.847021 3.015368 5.880723 2.444273 3.841354 15 C 3.774690 3.870116 5.614335 2.928425 5.036991 16 C 1.741990 4.192125 7.180419 2.967542 4.291738 17 C 1.712880 6.241422 9.547934 5.015400 5.923092 18 C 2.547810 6.304747 8.831810 4.133699 5.432902 19 C 8.186747 11.575488 12.402826 8.069074 9.412459 20 C 3.980526 7.602705 9.561413 4.825875 6.205599 21 C 4.689437 8.711253 10.939209 6.177797 7.269757 22 C 6.064327 9.944439 11.757141 7.067269 8.205291 23 C 6.767350 10.214485 11.349233 6.857393 8.229290 24 C 6.302559 9.291705 10.027614 5.668820 7.305875 25 C 4.990832 7.960875 9.064574 4.520815 6.242258 26 C 5.214992 2.377250 3.627923 2.353078 2.931342 27 C 6.400224 3.628062 2.350609 2.641371 3.595936 28 C 7.562447 4.081292 1.347065 4.026897 4.571649 29 C 7.786562 3.621601 2.353687 4.941174 4.999665 30 C 6.849637 2.348801 3.611300 4.792762 4.540949 31 C 5.525437 1.360083 4.068643 3.681003 3.531464 32 H 8.114220 6.671585 6.394154 4.820951 3.124808 33 H 6.501268 3.083791 5.216379 4.432675 2.137357 34 H 4.155596 4.778597 5.733951 0.974280 3.321250 35 H 2.825989 2.284548 6.196592 3.359958 4.084457 36 H 2.444536 7.130011 10.623823 6.075781 6.822390 37 H 4.403715 8.727288 11.466872 6.693985 7.541873 38 H 6.756996 10.815166 12.816072 8.101817 9.086570 39 H 7.132813 9.731799 9.870756 5.835799 7.606325 40 H 4.942260 7.328185 8.034478 3.626198 5.668708 41 H 6.563724 4.516980 2.591334 2.244558 3.767707 42 H 8.819982 4.509424 2.595942 5.984597 5.959943 43 H 7.275156 2.559666 4.511005 5.761980 5.251385 44 H 3.871893 2.325680 6.245615 3.364346 2.067997 45 H 3.489150 3.891805 6.725021 2.659653 2.053716 46 H 4.273935 4.707944 5.524172 2.584909 5.178706 47 H 3.570406 4.451544 6.580011 3.921510 5.950997 48 H 4.661032 3.568918 4.871728 3.307363 5.214523 6 7 8 9 10 6 N 0.000000 7 N 2.275845 0.000000 8 N 4.680861 6.619135 0.000000 9 N 9.596633 11.818399 7.634777 0.000000 10 C 1.326403 1.358965 5.987446 10.555052 0.000000 11 C 2.214246 1.322648 5.774186 11.698339 2.083562 12 C 2.444631 3.606282 3.374844 10.080145 3.475461 13 C 3.272739 4.398672 2.997377 10.068066 4.259737 14 C 4.647379 5.864866 2.473978 10.053220 5.734439 15 C 5.728404 6.887930 3.135894 10.317821 6.749728 16 C 4.846663 6.470145 1.307091 8.896303 6.097626 17 C 6.212182 8.087100 2.310580 7.762343 7.519888 18 C 5.498603 7.546519 1.378885 6.863672 6.824390 19 C 8.653282 10.904021 6.482838 1.168925 9.678860 20 C 5.959706 8.165841 2.458060 5.400167 7.244936 21 C 6.976494 9.186055 3.740406 4.834853 8.231021 22 C 7.723126 9.978795 4.881734 3.513990 8.906976 23 C 7.590441 9.864103 5.090436 2.593356 8.706089 24 C 6.664919 8.920119 4.239532 3.516728 7.777035 25 C 5.790054 8.029788 2.855698 4.838422 6.999778 26 C 3.870558 4.222947 4.451659 11.421392 4.466102 27 C 4.198494 4.361726 5.226904 11.632671 4.556232 28 C 5.226139 4.831594 6.575198 12.959875 5.304257 29 C 5.898926 5.171638 7.238859 14.027539 5.918402 30 C 5.668727 5.047078 6.705318 13.862305 5.845533 31 C 4.718741 4.578892 5.373891 12.623463 5.158222 32 H 2.100303 2.148927 6.658048 10.420482 1.081490 33 H 3.242798 2.151508 6.194690 12.562076 3.145439 34 H 3.342401 5.180255 2.000289 8.235815 4.521937 35 H 5.114318 6.030556 3.325143 10.956226 6.110451 36 H 7.074230 8.952319 3.354255 7.717495 8.366725 37 H 7.384365 9.511349 4.089657 5.638056 8.646749 38 H 8.602069 10.835864 5.844766 3.493243 9.762757 39 H 6.857898 9.054347 4.875358 3.498718 7.869247 40 H 5.252110 7.419493 2.495243 5.653250 6.436663 41 H 4.029676 4.549652 4.984910 10.849901 4.444342 42 H 6.824480 5.862753 8.313097 15.038726 6.706365 43 H 6.460415 5.661334 7.458056 14.758667 6.588614 44 H 3.279546 3.953133 3.980195 10.915308 4.122443 45 H 2.559572 4.211649 2.761617 9.164879 3.784013 46 H 5.626161 6.973728 2.945375 9.581212 6.661117 47 H 6.664464 7.879002 3.427008 10.470434 7.738493 48 H 6.010351 6.836922 4.149014 11.282322 6.874539 11 12 13 14 15 11 C 0.000000 12 C 2.522807 0.000000 13 C 3.382190 1.549150 0.000000 14 C 4.745286 2.537575 1.562346 0.000000 15 C 5.850000 3.902298 2.548884 1.528680 0.000000 16 C 5.429846 2.931226 2.517966 1.499900 2.481138 17 C 7.153430 4.692266 4.792820 3.907555 4.698844 18 C 6.744201 4.344553 4.276443 3.664235 4.334416 19 C 10.705496 8.991500 8.974913 8.915163 9.212457 20 C 7.553773 5.349166 5.304211 4.924199 5.445061 21 C 8.608315 6.444925 6.579253 6.147761 6.727153 22 C 9.540931 7.530329 7.650080 7.344435 7.836134 23 C 9.550866 7.697707 7.674460 7.542159 7.891705 24 C 8.612536 6.808101 6.615625 6.586806 6.835532 25 C 7.571718 5.588100 5.347317 5.222959 5.534511 26 C 3.224514 2.514023 1.519916 2.532810 3.006372 27 C 3.717689 3.583377 2.532495 3.619094 3.665882 28 C 4.314272 4.719208 3.805168 4.768657 4.677423 29 C 4.510259 5.075001 4.348072 5.127283 5.138532 30 C 4.103900 4.383415 3.844108 4.427092 4.689818 31 C 3.444974 3.099868 2.556123 3.128087 3.657903 32 H 3.127650 4.463257 5.178213 6.651612 7.600593 33 H 1.082278 2.850865 3.600068 4.780729 5.861276 34 H 4.513075 2.649886 1.927484 2.490245 3.040572 35 H 4.791312 2.753049 2.162891 1.094410 2.152414 36 H 8.037772 5.630403 5.843821 4.943765 5.710645 37 H 8.849443 6.627759 6.885439 6.321193 7.004736 38 H 10.408814 8.416741 8.625360 8.280229 8.810934 39 H 8.859626 7.245448 6.944841 7.059547 7.181621 40 H 6.958849 5.049365 4.596138 4.588999 4.775266 41 H 4.106043 3.828671 2.729067 3.860308 3.799504 42 H 5.329835 6.121496 5.431440 6.178865 6.107363 43 H 4.695600 5.060283 4.692106 5.104146 5.414262 44 H 2.705411 1.092687 2.188878 2.750571 4.187873 45 H 3.308970 1.092765 2.172612 2.785620 4.189413 46 H 6.084130 4.192078 2.771634 2.164257 1.092587 47 H 6.790334 4.702995 3.505419 2.171712 1.092413 48 H 5.802683 4.235760 2.811201 2.171264 1.093025 16 17 18 19 20 16 C 0.000000 17 C 2.429707 0.000000 18 C 2.227247 1.375322 0.000000 19 C 7.736368 6.607592 5.694750 0.000000 20 C 3.590698 2.532698 1.463565 4.231247 0.000000 21 C 4.723688 3.010758 2.498805 3.715294 1.403888 22 C 5.978257 4.391896 3.769227 2.451525 2.425820 23 C 6.327954 5.208232 4.270325 1.424433 2.806815 24 C 5.537463 4.951344 3.760646 2.451721 2.425598 25 C 4.153457 3.775785 2.484736 3.717006 1.403048 26 C 3.856094 6.216925 5.761634 10.354460 6.788489 27 C 4.880151 7.238276 6.585940 10.629551 7.426665 28 C 6.132581 8.525880 7.936974 11.975270 8.807276 29 C 6.573791 8.961909 8.565705 13.003081 9.584735 30 C 5.856979 8.165421 7.955732 12.788374 9.106621 31 C 4.510412 6.798323 6.596039 11.530467 7.768609 32 H 6.924988 8.208598 7.418377 9.632029 7.651285 33 H 5.630662 7.446417 7.192687 11.535110 8.151421 34 H 2.484769 4.242274 3.240649 7.169331 3.855237 35 H 2.114695 4.248010 4.327615 9.804275 5.696843 36 H 3.488499 1.080470 2.218947 6.603262 2.938533 37 H 4.834459 2.705084 2.725863 4.581073 2.163288 38 H 6.868684 5.049343 4.643790 2.672817 3.409511 39 H 6.178313 5.896003 4.631163 2.673702 3.409083 40 H 3.769926 4.055639 2.686353 4.591856 2.151597 41 H 4.911107 7.162893 6.329784 9.890530 6.986185 42 H 7.638813 10.029216 9.643730 14.028799 10.657944 43 H 6.496013 8.709262 8.644794 13.666601 9.868794 44 H 3.227538 4.883312 4.835467 9.806290 5.990536 45 H 2.579531 3.879498 3.498750 8.068732 4.430114 46 H 2.768199 4.831425 4.176012 8.513403 5.047141 47 H 2.700428 4.535133 4.385216 9.358519 5.538464 48 H 3.435499 5.728551 5.391847 10.193367 6.495890 21 22 23 24 25 21 C 0.000000 22 C 1.383428 0.000000 23 C 2.413268 1.404139 0.000000 24 C 2.787091 2.425835 1.402842 0.000000 25 C 2.413578 2.788192 2.414047 1.384969 0.000000 26 C 8.085593 9.136624 9.089907 7.960142 6.734356 27 C 8.782000 9.703736 9.460838 8.218694 7.115532 28 C 10.163401 11.088922 10.827262 9.566575 8.484968 29 C 10.901956 11.926348 11.792947 10.589411 9.427877 30 C 10.357512 11.478589 11.506254 10.397935 9.150824 31 C 8.996950 10.138692 10.222629 9.163528 7.886752 32 H 8.575464 9.102418 8.788162 7.883816 7.276785 33 H 9.210894 10.233742 10.325645 9.394162 8.272682 34 H 5.213298 6.101053 5.924017 4.770975 3.575680 35 H 6.811720 8.080771 8.407601 7.537693 6.159817 36 H 2.898783 4.227210 5.276104 5.302454 4.311561 37 H 1.085735 2.131605 3.391468 3.872721 3.402876 38 H 2.146695 1.084815 2.158179 3.407992 3.872988 39 H 3.871959 3.408271 2.157073 1.084881 2.147638 40 H 3.395771 3.872747 3.397618 2.142754 1.084578 41 H 8.360433 9.168219 8.792643 7.496901 6.494309 42 H 11.980778 12.996033 12.836601 11.613976 10.472769 43 H 11.070474 12.243358 12.356162 11.296362 10.017695 44 H 6.992881 8.166555 8.477251 7.674293 6.413453 45 H 5.442394 6.524614 6.766648 5.983631 4.783555 46 H 6.391878 7.370616 7.256251 6.107079 4.888539 47 H 6.714511 7.859865 8.026632 7.077222 5.782133 48 H 7.796019 8.891519 8.895449 7.785072 6.511505 26 27 28 29 30 26 C 0.000000 27 C 1.395658 0.000000 28 C 2.408321 1.386598 0.000000 29 C 2.828436 2.431687 1.386458 0.000000 30 C 2.445976 2.788994 2.382552 1.391046 0.000000 31 C 1.396025 2.380650 2.721604 2.395054 1.385250 32 H 5.409420 5.330484 6.030007 6.740965 6.800882 33 H 3.151063 3.794084 4.167123 4.028040 3.414640 34 H 3.190199 3.602833 4.988567 5.873248 5.631700 35 H 2.737021 4.012096 4.964605 5.022158 4.073273 36 H 7.261042 8.308311 9.589314 9.989632 9.144024 37 H 8.396386 9.230368 10.594935 11.218686 10.551484 38 H 10.126336 10.738616 12.125004 12.931783 12.437404 39 H 8.177738 8.253381 9.552536 10.669991 10.619205 40 H 5.889928 6.154770 7.506637 8.502793 8.319323 41 H 2.148429 1.082409 2.147969 3.406395 3.871283 42 H 3.911885 3.407232 2.148338 1.083667 2.164381 43 H 3.412754 3.872524 3.380506 2.164560 1.084087 44 H 2.806930 4.068619 5.019164 5.077940 4.132188 45 H 3.457298 4.453426 5.681932 6.127363 5.447519 46 H 3.346507 3.680262 4.786088 5.510159 5.293669 47 H 4.010714 4.721452 5.649686 5.993014 5.451036 48 H 2.670221 3.169415 3.932715 4.282617 3.922311 31 32 33 34 35 31 C 0.000000 32 H 6.173711 0.000000 33 H 2.917047 4.160887 0.000000 34 H 4.430771 5.156930 5.077638 0.000000 35 H 2.805723 7.105720 4.596856 3.500674 0.000000 36 H 7.780229 9.020264 8.322144 5.282315 5.188009 37 H 9.171914 9.062586 9.368812 5.760341 6.833262 38 H 11.082944 9.932049 11.093504 7.137440 8.955582 39 H 9.458098 7.873313 9.689019 5.029942 8.071839 40 H 7.110991 6.750742 7.649108 2.732995 5.607159 41 H 3.369597 5.066709 4.434619 3.163719 4.498748 42 H 3.389067 7.467710 4.788971 6.926667 6.028510 43 H 2.136140 7.564791 3.826766 6.553215 4.549245 44 H 2.874918 5.164167 2.644683 3.607429 2.515392 45 H 4.129399 4.639940 3.779062 2.483893 3.144547 46 H 4.299180 7.400496 6.266509 2.594868 3.060606 47 H 4.462777 8.598281 6.744112 3.865225 2.518647 48 H 3.128278 7.750760 5.682901 3.697262 2.475946 36 37 38 39 40 36 H 0.000000 37 H 2.232173 0.000000 38 H 4.673671 2.456419 0.000000 39 H 6.325571 4.957566 4.303043 0.000000 40 H 4.797236 4.299840 4.957552 2.473156 0.000000 41 H 8.237951 8.919773 10.225341 7.427178 5.484610 42 H 11.052499 12.301203 14.006190 11.655716 9.529366 43 H 9.634363 11.179604 13.169500 11.571848 9.231597 44 H 5.743387 7.020148 8.992907 8.189305 5.946159 45 H 4.768988 5.608373 7.379032 6.516969 4.405381 46 H 5.857821 6.827619 8.390865 6.338965 4.027127 47 H 5.445724 6.895007 8.779146 7.504067 5.151228 48 H 6.736947 8.077845 9.878228 8.051878 5.681522 41 42 43 44 45 41 H 0.000000 42 H 4.290609 0.000000 43 H 4.954898 2.523386 0.000000 44 H 4.544647 6.080382 4.600991 0.000000 45 H 4.509583 7.184394 6.110763 1.774194 0.000000 46 H 3.497763 6.472402 6.137129 4.719007 4.363200 47 H 4.874758 6.912432 6.045514 4.857647 4.865467 48 H 3.501314 5.184594 4.640153 4.427449 4.759123 46 47 48 46 H 0.000000 47 H 1.773293 0.000000 48 H 1.771486 1.770701 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): 0.2380817 0.0704983 0.0647119 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 3121.5727269674 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-28393.chk" B after Tr= -0.024531 0.007012 -0.005433 Rot= 1.000000 -0.000135 -0.000128 0.000689 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1498. Iteration 1 A*A^-1 deviation from orthogonality is 4.20D-15 for 1276 224. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1498. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2444 2175. Error on total polarization charges = 0.00904 SCF Done: E(RM06L) = -1795.28674847 A.U. after 10 cycles NFock= 10 Conv=0.10D-07 -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 -0.000265107 -0.000054542 0.000225078 2 9 0.000172704 -0.000079746 -0.000045942 3 9 0.000249822 -0.000084543 -0.000097880 4 8 -0.000064775 -0.000719084 0.000323460 5 7 0.000045829 0.000741909 -0.000152985 6 7 0.000084283 -0.000205529 -0.000114713 7 7 0.000226237 0.000245760 -0.000182708 8 7 0.000340318 0.000018118 -0.000129462 9 7 0.000371110 -0.000268826 0.000249838 10 6 0.000078978 -0.000223592 0.000312336 11 6 -0.000314394 -0.000131027 -0.000266178 12 6 -0.000350573 -0.000001055 0.000384822 13 6 0.000306742 0.000174517 -0.000126172 14 6 -0.000780883 -0.000331465 -0.000213191 15 6 0.000142210 0.000109966 -0.000083106 16 6 0.000588531 0.000046024 0.000057091 17 6 -0.000079522 0.000122125 0.000009996 18 6 -0.000185886 0.000117462 -0.000171429 19 6 -0.000665510 0.000516715 -0.000433074 20 6 -0.000170086 0.000027993 -0.000024534 21 6 -0.000229706 0.000126598 0.000343594 22 6 -0.000166853 -0.000055045 0.000487592 23 6 0.000143480 -0.000086385 -0.000055708 24 6 0.000414354 -0.000118472 -0.000270326 25 6 0.000320430 -0.000146044 -0.000119288 26 6 -0.000123370 0.000261320 0.000200547 27 6 -0.000041694 0.000114012 -0.000130098 28 6 -0.000022629 -0.000028013 0.000082225 29 6 -0.000312680 0.000102593 0.000153045 30 6 -0.000001452 0.000080431 -0.000194187 31 6 0.000065815 -0.000204944 -0.000008682 32 1 -0.000058607 -0.000008623 -0.000010820 33 1 -0.000038907 -0.000102948 0.000280058 34 1 0.000088881 0.000260798 -0.000055472 35 1 0.000043261 -0.000134363 0.000042750 36 1 -0.000008761 -0.000025214 -0.000011881 37 1 0.000130039 -0.000090730 -0.000039116 38 1 -0.000097875 0.000057524 -0.000070354 39 1 -0.000027185 0.000026894 -0.000079389 40 1 0.000026807 -0.000011147 0.000024077 41 1 0.000052509 -0.000066750 -0.000071906 42 1 -0.000014082 0.000014720 -0.000037197 43 1 0.000078357 -0.000017223 -0.000003302 44 1 0.000257815 -0.000200268 0.000172509 45 1 -0.000206140 0.000134830 -0.000129090 46 1 -0.000036607 -0.000081213 0.000003913 47 1 0.000068055 0.000140300 -0.000021012 48 1 -0.000033280 0.000036184 -0.000003728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000780883 RMS 0.000216976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000599149 RMS 0.000137755 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 1 2 3 4 5 6 7 8 9 DE= -1.37D-05 DEPred=-1.69D-05 R= 8.07D-01 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 7.1352D-01 3.3819D-01 Trust test= 8.07D-01 RLast= 1.13D-01 DXMaxT set to 4.24D-01 ITU= 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00036 0.00391 0.00440 0.00702 0.00914 Eigenvalues --- 0.01085 0.01216 0.01291 0.01569 0.01618 Eigenvalues --- 0.01742 0.01783 0.01819 0.01913 0.02045 Eigenvalues --- 0.02050 0.02117 0.02125 0.02134 0.02157 Eigenvalues --- 0.02174 0.02175 0.02189 0.02203 0.02209 Eigenvalues --- 0.02217 0.02230 0.02233 0.02239 0.02251 Eigenvalues --- 0.02256 0.02270 0.02325 0.02439 0.02494 Eigenvalues --- 0.02594 0.03082 0.04343 0.04539 0.05011 Eigenvalues --- 0.05384 0.05428 0.05619 0.05675 0.05898 Eigenvalues --- 0.06619 0.07169 0.08072 0.09584 0.12610 Eigenvalues --- 0.15638 0.15976 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16005 Eigenvalues --- 0.16016 0.16051 0.16075 0.16364 0.18020 Eigenvalues --- 0.18885 0.19349 0.21019 0.21959 0.22218 Eigenvalues --- 0.22456 0.23139 0.23327 0.23491 0.23725 Eigenvalues --- 0.24257 0.24486 0.24829 0.24981 0.24991 Eigenvalues --- 0.24999 0.25071 0.25318 0.25642 0.26323 Eigenvalues --- 0.27062 0.28658 0.29413 0.29608 0.30213 Eigenvalues --- 0.31186 0.33519 0.34061 0.34426 0.34469 Eigenvalues --- 0.34541 0.34634 0.34772 0.35020 0.35352 Eigenvalues --- 0.35402 0.35409 0.35450 0.35510 0.35534 Eigenvalues --- 0.35677 0.35870 0.35941 0.36321 0.36961 Eigenvalues --- 0.38610 0.39676 0.41451 0.42253 0.42325 Eigenvalues --- 0.42951 0.43133 0.44862 0.45180 0.46377 Eigenvalues --- 0.46681 0.46695 0.46925 0.47154 0.47478 Eigenvalues --- 0.47958 0.48408 0.49191 0.51005 0.51700 Eigenvalues --- 0.52321 0.53460 0.54253 0.58068 0.62199 Eigenvalues --- 0.62998 0.71483 1.25144 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.03854391D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.36925 -0.26494 0.82466 -0.35381 -0.36464 RFO-DIIS coefs: -0.23724 0.00619 0.09040 -0.06987 Iteration 1 RMS(Cart)= 0.03421745 RMS(Int)= 0.00037596 Iteration 2 RMS(Cart)= 0.00057464 RMS(Int)= 0.00000636 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000636 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29188 0.00032 -0.00132 0.00073 -0.00059 3.29130 R2 3.23687 -0.00017 0.00079 -0.00048 0.00031 3.23719 R3 2.57018 -0.00019 0.00103 -0.00037 0.00065 2.57084 R4 2.54558 0.00028 -0.00124 0.00048 -0.00076 2.54483 R5 2.66295 0.00032 -0.00099 0.00045 -0.00054 2.66241 R6 1.84112 -0.00018 -0.00022 -0.00009 -0.00031 1.84081 R7 2.56770 0.00003 -0.00038 -0.00001 -0.00039 2.56732 R8 2.55056 -0.00019 0.00067 -0.00020 0.00048 2.55104 R9 2.73242 0.00024 -0.00190 0.00090 -0.00100 2.73143 R10 2.50654 -0.00009 0.00035 -0.00013 0.00022 2.50676 R11 2.56807 0.00032 -0.00049 0.00046 -0.00003 2.56804 R12 2.49944 0.00033 -0.00100 0.00041 -0.00059 2.49885 R13 2.47004 -0.00003 0.00001 0.00016 0.00017 2.47021 R14 2.60571 0.00002 -0.00046 0.00025 -0.00020 2.60551 R15 2.20895 0.00051 -0.00044 0.00033 -0.00010 2.20885 R16 2.04372 -0.00006 0.00013 -0.00015 -0.00002 2.04370 R17 2.04521 -0.00017 0.00041 -0.00039 0.00001 2.04522 R18 2.92747 0.00036 -0.00140 0.00146 0.00006 2.92753 R19 2.06488 -0.00035 0.00070 -0.00070 -0.00000 2.06487 R20 2.06503 -0.00017 0.00086 -0.00059 0.00027 2.06530 R21 2.95241 0.00015 -0.00076 0.00159 0.00083 2.95324 R22 2.87222 0.00018 0.00018 0.00003 0.00021 2.87243 R23 2.88879 -0.00011 -0.00001 -0.00021 -0.00023 2.88856 R24 2.83440 -0.00009 -0.00086 0.00071 -0.00015 2.83425 R25 2.06813 -0.00012 0.00065 -0.00049 0.00016 2.06830 R26 2.06469 0.00001 -0.00006 0.00002 -0.00004 2.06465 R27 2.06436 -0.00014 0.00025 -0.00033 -0.00008 2.06428 R28 2.06552 0.00001 -0.00008 0.00009 0.00002 2.06554 R29 2.59898 0.00007 0.00019 -0.00008 0.00011 2.59909 R30 2.04179 -0.00000 0.00002 0.00001 0.00003 2.04182 R31 2.76574 0.00003 -0.00006 0.00006 0.00000 2.76574 R32 2.69179 -0.00042 0.00093 -0.00087 0.00007 2.69185 R33 2.65296 0.00030 -0.00064 0.00059 -0.00005 2.65291 R34 2.65138 0.00043 -0.00082 0.00087 0.00005 2.65143 R35 2.61430 -0.00006 0.00003 -0.00018 -0.00015 2.61415 R36 2.05174 -0.00016 0.00043 -0.00037 0.00006 2.05180 R37 2.65344 0.00033 -0.00061 0.00067 0.00006 2.65350 R38 2.05000 -0.00005 0.00019 -0.00011 0.00009 2.05009 R39 2.65099 0.00026 -0.00051 0.00048 -0.00003 2.65096 R40 2.61721 -0.00010 0.00012 -0.00025 -0.00012 2.61709 R41 2.05013 -0.00001 0.00010 0.00001 0.00011 2.05024 R42 2.04955 -0.00002 0.00012 -0.00007 0.00005 2.04960 R43 2.63741 0.00019 -0.00026 0.00020 -0.00006 2.63736 R44 2.63810 -0.00017 -0.00010 -0.00021 -0.00031 2.63779 R45 2.62029 0.00002 0.00015 0.00003 0.00018 2.62047 R46 2.04546 0.00005 -0.00024 0.00018 -0.00006 2.04540 R47 2.62003 0.00017 -0.00015 0.00029 0.00013 2.62016 R48 2.62870 -0.00021 0.00023 -0.00032 -0.00008 2.62861 R49 2.04783 0.00004 -0.00005 0.00007 0.00002 2.04785 R50 2.61774 0.00009 -0.00032 0.00015 -0.00017 2.61757 R51 2.04863 -0.00007 0.00019 -0.00016 0.00003 2.04866 A1 1.55990 -0.00008 -0.00016 0.00029 0.00013 1.56004 A2 1.85890 -0.00006 0.00216 -0.00128 0.00088 1.85979 A3 1.91420 0.00018 -0.00037 0.00038 0.00000 1.91420 A4 2.11644 -0.00025 0.00400 -0.00107 0.00291 2.11935 A5 2.25009 0.00006 -0.00324 0.00051 -0.00275 2.24734 A6 1.77591 -0.00001 0.00034 -0.00029 0.00005 1.77597 A7 1.77956 -0.00010 0.00062 -0.00035 0.00027 1.77983 A8 1.95492 -0.00026 0.00021 -0.00034 -0.00013 1.95479 A9 2.02242 -0.00000 -0.00053 0.00032 -0.00021 2.02221 A10 2.11375 -0.00001 0.00016 -0.00023 -0.00007 2.11368 A11 2.14698 0.00001 0.00037 -0.00009 0.00028 2.14726 A12 1.93266 -0.00007 -0.00005 -0.00006 -0.00011 1.93255 A13 2.14029 -0.00016 -0.00013 -0.00065 -0.00078 2.13950 A14 2.21015 0.00023 0.00022 0.00068 0.00090 2.21105 A15 1.96436 -0.00026 0.00157 0.00015 0.00172 1.96608 A16 1.89010 0.00002 -0.00328 0.00037 -0.00291 1.88719 A17 1.87046 0.00018 0.00298 0.00010 0.00308 1.87355 A18 1.93229 0.00018 -0.00104 0.00086 -0.00018 1.93211 A19 1.90990 0.00002 -0.00145 -0.00026 -0.00173 1.90817 A20 1.89452 -0.00014 0.00136 -0.00129 0.00008 1.89460 A21 1.91294 0.00005 -0.00052 0.00066 0.00014 1.91307 A22 1.92998 -0.00023 -0.00014 0.00005 -0.00009 1.92988 A23 1.86473 0.00013 0.00070 -0.00071 -0.00002 1.86471 A24 1.90734 0.00002 -0.00134 0.00048 -0.00086 1.90648 A25 1.91979 -0.00002 0.00197 0.00012 0.00210 1.92189 A26 1.92877 0.00005 -0.00060 -0.00062 -0.00121 1.92756 A27 1.93893 -0.00001 0.00023 -0.00047 -0.00025 1.93868 A28 1.93046 -0.00060 -0.00177 0.00040 -0.00137 1.92909 A29 1.87964 0.00026 -0.00054 0.00027 -0.00028 1.87936 A30 1.92011 0.00048 -0.00131 0.00175 0.00044 1.92055 A31 1.90523 -0.00019 0.00173 -0.00117 0.00056 1.90580 A32 1.88816 0.00006 0.00179 -0.00086 0.00094 1.88910 A33 1.92334 0.00013 -0.00108 0.00070 -0.00038 1.92295 A34 1.93385 -0.00011 0.00071 -0.00068 0.00003 1.93388 A35 1.93259 -0.00005 0.00042 -0.00021 0.00021 1.93280 A36 1.89369 -0.00001 -0.00006 0.00007 0.00000 1.89369 A37 1.89008 0.00001 -0.00067 0.00046 -0.00022 1.88987 A38 1.88908 0.00003 0.00068 -0.00032 0.00036 1.88944 A39 1.98712 0.00014 0.00036 -0.00024 0.00011 1.98724 A40 2.14111 -0.00005 0.00311 -0.00095 0.00215 2.14326 A41 2.15494 -0.00009 -0.00343 0.00119 -0.00225 2.15269 A42 1.93218 -0.00001 -0.00004 -0.00029 -0.00033 1.93185 A43 2.10179 0.00000 -0.00014 0.00013 -0.00001 2.10179 A44 2.24908 0.00001 0.00017 0.00015 0.00032 2.24941 A45 1.99062 0.00021 -0.00036 0.00058 0.00022 1.99084 A46 2.08886 -0.00013 -0.00024 -0.00015 -0.00039 2.08847 A47 2.20365 -0.00008 0.00061 -0.00043 0.00018 2.20383 A48 2.11600 -0.00006 0.00057 -0.00039 0.00018 2.11619 A49 2.09718 -0.00008 -0.00012 -0.00014 -0.00026 2.09692 A50 2.07000 0.00014 -0.00045 0.00053 0.00008 2.07008 A51 2.11162 -0.00007 0.00025 -0.00029 -0.00004 2.11158 A52 2.09661 0.00007 -0.00029 0.00036 0.00007 2.09668 A53 2.07490 0.00001 0.00004 -0.00007 -0.00003 2.07487 A54 2.09317 -0.00018 0.00071 -0.00063 0.00008 2.09324 A55 2.10089 -0.00004 0.00050 -0.00042 0.00008 2.10096 A56 2.08913 0.00022 -0.00121 0.00105 -0.00016 2.08897 A57 2.09707 -0.00020 0.00053 -0.00053 -0.00001 2.09706 A58 2.09894 -0.00015 0.00090 -0.00075 0.00015 2.09909 A59 2.08718 0.00035 -0.00143 0.00129 -0.00014 2.08703 A60 2.09399 -0.00024 0.00111 -0.00094 0.00017 2.09416 A61 2.08914 0.00021 -0.00121 0.00100 -0.00021 2.08893 A62 2.10006 0.00003 0.00010 -0.00006 0.00004 2.10010 A63 2.11041 -0.00001 -0.00019 0.00004 -0.00015 2.11027 A64 2.08034 0.00003 -0.00055 0.00038 -0.00017 2.08017 A65 2.09241 -0.00003 0.00074 -0.00042 0.00032 2.09273 A66 2.10374 0.00022 -0.00016 0.00027 0.00011 2.10385 A67 2.13652 -0.00004 -0.00009 0.00012 0.00003 2.13655 A68 2.04251 -0.00017 0.00028 -0.00034 -0.00007 2.04245 A69 2.09269 0.00007 -0.00014 0.00019 0.00006 2.09274 A70 2.08890 0.00005 -0.00045 0.00021 -0.00024 2.08866 A71 2.10158 -0.00012 0.00059 -0.00040 0.00019 2.10177 A72 2.06993 -0.00004 0.00047 -0.00018 0.00028 2.07021 A73 2.07452 0.00011 -0.00037 0.00034 -0.00003 2.07449 A74 2.13874 -0.00006 -0.00009 -0.00016 -0.00025 2.13848 A75 2.06196 0.00002 0.00009 0.00009 0.00018 2.06214 A76 2.10067 0.00001 -0.00046 0.00008 -0.00038 2.10029 A77 2.12055 -0.00003 0.00036 -0.00017 0.00019 2.12075 A78 2.08109 -0.00004 -0.00005 -0.00015 -0.00020 2.08088 A79 2.12026 -0.00002 0.00043 -0.00016 0.00027 2.12053 A80 2.08183 0.00006 -0.00038 0.00031 -0.00006 2.08177 A81 2.08043 -0.00018 0.00005 -0.00036 -0.00031 2.08012 A82 2.05322 -0.00001 0.00005 -0.00005 -0.00000 2.05321 A83 2.14938 0.00018 -0.00009 0.00038 0.00028 2.14966 A84 3.13903 0.00017 0.00581 -0.00302 0.00280 3.14183 A85 3.14139 0.00006 -0.00005 0.00171 0.00166 3.14305 D1 -0.00092 0.00003 0.00016 0.00047 0.00064 -0.00028 D2 3.13575 0.00009 0.00470 0.00071 0.00545 3.14120 D3 0.00512 -0.00002 -0.00064 -0.00003 -0.00067 0.00445 D4 -3.12104 -0.00001 0.00018 0.00020 0.00038 -3.12065 D5 1.25539 -0.00018 0.00995 -0.00474 0.00522 1.26061 D6 -0.84845 -0.00009 0.01205 -0.00580 0.00625 -0.84220 D7 -2.94827 -0.00010 0.01243 -0.00464 0.00779 -2.94049 D8 0.00550 0.00004 -0.00150 0.00080 -0.00070 0.00480 D9 3.07819 -0.00004 0.00316 -0.00171 0.00150 3.07969 D10 -0.00736 -0.00003 0.00179 -0.00109 0.00069 -0.00666 D11 -3.13592 0.00004 -0.00102 0.00157 0.00053 -3.13539 D12 -3.07323 0.00007 -0.00380 0.00175 -0.00202 -3.07525 D13 0.08139 0.00014 -0.00661 0.00441 -0.00218 0.07921 D14 -1.50423 0.00017 0.02034 0.00560 0.02594 -1.47830 D15 2.63698 0.00010 0.02294 0.00416 0.02709 2.66407 D16 0.59627 0.00016 0.02143 0.00543 0.02687 0.62314 D17 1.55394 0.00008 0.02625 0.00254 0.02878 1.58272 D18 -0.58803 0.00001 0.02884 0.00109 0.02994 -0.55809 D19 -2.62875 0.00007 0.02734 0.00237 0.02972 -2.59903 D20 -0.00213 -0.00003 0.00081 -0.00029 0.00052 -0.00161 D21 3.13059 -0.00001 0.00055 -0.00027 0.00028 3.13087 D22 -0.00205 0.00002 0.00020 -0.00032 -0.00013 -0.00218 D23 -3.13459 -0.00001 0.00047 -0.00035 0.00012 -3.13447 D24 0.00554 0.00001 -0.00118 0.00083 -0.00034 0.00519 D25 3.13346 -0.00007 0.00176 -0.00197 -0.00019 3.13326 D26 -0.00359 -0.00003 0.00036 -0.00078 -0.00042 -0.00401 D27 -3.14021 -0.00009 -0.00430 -0.00101 -0.00528 3.13770 D28 0.00773 0.00001 -0.00088 0.00076 -0.00011 0.00762 D29 3.13905 0.00004 -0.00035 0.00084 0.00049 3.13955 D30 1.06142 0.00021 0.02977 0.00033 0.03009 1.09151 D31 -3.10423 -0.00003 0.02841 0.00111 0.02952 -3.07470 D32 -0.98386 0.00003 0.02807 0.00073 0.02880 -0.95506 D33 -3.10368 0.00018 0.02589 0.00152 0.02742 -3.07626 D34 -0.98614 -0.00006 0.02454 0.00230 0.02685 -0.95929 D35 1.13423 0.00001 0.02420 0.00192 0.02612 1.16035 D36 -1.01621 0.00014 0.02601 0.00029 0.02630 -0.98991 D37 1.10133 -0.00011 0.02465 0.00107 0.02573 1.12706 D38 -3.06148 -0.00004 0.02431 0.00069 0.02500 -3.03648 D39 -1.01056 -0.00015 0.00751 -0.00098 0.00652 -1.00404 D40 1.12704 0.00004 0.00476 0.00120 0.00596 1.13300 D41 -3.09615 -0.00008 0.00560 0.00055 0.00616 -3.08999 D42 -3.11774 -0.00008 0.00911 -0.00215 0.00696 -3.11078 D43 -0.98014 0.00011 0.00636 0.00004 0.00640 -0.97374 D44 1.07986 -0.00000 0.00721 -0.00061 0.00660 1.08646 D45 1.05052 -0.00010 0.00791 -0.00222 0.00569 1.05620 D46 -3.09506 0.00009 0.00516 -0.00003 0.00512 -3.08994 D47 -1.03507 -0.00003 0.00600 -0.00068 0.00532 -1.02975 D48 -0.00829 -0.00009 0.00701 -0.00081 0.00620 -0.00209 D49 -3.11826 -0.00013 0.00587 -0.00230 0.00357 -3.11469 D50 2.06678 0.00004 0.00786 -0.00036 0.00750 2.07428 D51 -1.04319 0.00000 0.00672 -0.00185 0.00487 -1.03831 D52 -2.10888 0.00008 0.00709 -0.00008 0.00701 -2.10187 D53 1.06434 0.00004 0.00595 -0.00157 0.00438 1.06872 D54 1.01146 -0.00017 -0.00560 0.00424 -0.00136 1.01010 D55 3.10753 -0.00017 -0.00592 0.00433 -0.00159 3.10594 D56 -1.07930 -0.00024 -0.00433 0.00335 -0.00098 -1.08028 D57 -1.13212 0.00026 -0.00259 0.00283 0.00024 -1.13188 D58 0.96395 0.00027 -0.00291 0.00293 0.00001 0.96396 D59 3.06030 0.00020 -0.00132 0.00194 0.00062 3.06093 D60 3.08169 0.00002 -0.00505 0.00354 -0.00150 3.08019 D61 -1.10542 0.00003 -0.00537 0.00364 -0.00173 -1.10716 D62 0.99093 -0.00004 -0.00378 0.00265 -0.00112 0.98981 D63 2.26196 0.00006 -0.02541 0.00287 -0.02254 2.23942 D64 -0.88503 0.00013 -0.02038 0.00313 -0.01726 -0.90229 D65 -1.87266 -0.00003 -0.02724 0.00375 -0.02349 -1.89614 D66 1.26353 0.00004 -0.02221 0.00400 -0.01821 1.24532 D67 0.20718 0.00005 -0.02482 0.00284 -0.02199 0.18520 D68 -2.93981 0.00013 -0.01979 0.00309 -0.01671 -2.95652 D69 -0.00831 0.00001 0.00099 -0.00040 0.00059 -0.00772 D70 -3.13884 -0.00002 0.00043 -0.00048 -0.00006 -3.13890 D71 3.11619 -0.00001 0.00008 -0.00066 -0.00058 3.11561 D72 -0.01434 -0.00004 -0.00048 -0.00075 -0.00123 -0.01557 D73 3.01339 -0.00004 0.00334 -0.00175 0.00159 3.01498 D74 -0.13102 -0.00001 0.00320 -0.00112 0.00208 -0.12893 D75 -0.13983 -0.00001 0.00393 -0.00166 0.00228 -0.13756 D76 2.99895 0.00002 0.00380 -0.00103 0.00277 3.00171 D77 3.13387 0.00003 -0.00051 0.00076 0.00026 3.13413 D78 -0.01900 0.00004 -0.00110 0.00115 0.00005 -0.01895 D79 -0.00495 0.00000 -0.00037 0.00014 -0.00023 -0.00518 D80 3.12536 0.00001 -0.00096 0.00053 -0.00043 3.12493 D81 -3.13496 -0.00004 0.00054 -0.00094 -0.00039 -3.13535 D82 -0.00027 -0.00002 0.00065 -0.00074 -0.00009 -0.00035 D83 0.00389 -0.00001 0.00041 -0.00032 0.00009 0.00398 D84 3.13859 0.00001 0.00052 -0.00013 0.00039 3.13898 D85 0.00236 0.00001 -0.00007 0.00024 0.00017 0.00253 D86 3.13940 -0.00000 0.00012 0.00004 0.00016 3.13955 D87 -3.12809 0.00000 0.00051 -0.00014 0.00037 -3.12772 D88 0.00895 -0.00001 0.00070 -0.00034 0.00036 0.00931 D89 -3.14129 -0.00002 0.00072 -0.00053 0.00020 -3.14110 D90 0.00137 -0.00001 0.00048 -0.00045 0.00003 0.00140 D91 0.00482 -0.00001 0.00053 -0.00032 0.00021 0.00503 D92 -3.13570 -0.00000 0.00029 -0.00025 0.00004 -3.13566 D93 3.14025 0.00001 -0.00068 0.00035 -0.00034 3.13992 D94 0.00077 0.00001 -0.00079 0.00035 -0.00044 0.00034 D95 -0.00241 0.00001 -0.00044 0.00027 -0.00017 -0.00258 D96 3.14130 0.00000 -0.00054 0.00027 -0.00027 3.14103 D97 -0.00026 0.00000 -0.00001 0.00012 0.00011 -0.00015 D98 -3.13490 -0.00001 -0.00011 -0.00009 -0.00020 -3.13510 D99 3.13921 0.00001 0.00009 0.00012 0.00021 3.13942 D100 0.00456 -0.00001 -0.00001 -0.00009 -0.00010 0.00446 D101 -3.11460 -0.00002 -0.00302 -0.00027 -0.00328 -3.11788 D102 0.02145 0.00000 -0.00317 0.00033 -0.00284 0.01861 D103 -0.00297 0.00002 -0.00194 0.00115 -0.00079 -0.00377 D104 3.13307 0.00004 -0.00210 0.00175 -0.00035 3.13272 D105 -0.00753 0.00004 0.00287 0.00214 0.00501 -0.00252 D106 3.11453 0.00002 0.00338 -0.00017 0.00320 3.11773 D107 -3.11855 -0.00001 0.00178 0.00069 0.00247 -3.11608 D108 0.00351 -0.00003 0.00228 -0.00162 0.00066 0.00417 D109 3.14157 -0.00001 0.00082 -0.00039 0.00044 -3.14118 D110 0.00075 -0.00000 0.00043 -0.00016 0.00027 0.00102 D111 0.00557 -0.00003 0.00098 -0.00099 -0.00001 0.00556 D112 -3.13525 -0.00003 0.00059 -0.00077 -0.00017 -3.13543 D113 -3.13967 0.00000 0.00049 -0.00021 0.00027 -3.13940 D114 -0.00029 0.00000 -0.00014 -0.00002 -0.00016 -0.00044 D115 0.00115 -0.00000 0.00088 -0.00044 0.00044 0.00159 D116 3.14053 -0.00000 0.00026 -0.00025 0.00001 3.14054 D117 -0.00069 -0.00001 -0.00059 0.00001 -0.00058 -0.00127 D118 3.13730 -0.00001 -0.00048 -0.00034 -0.00082 3.13648 D119 -3.14005 -0.00001 0.00004 -0.00018 -0.00015 -3.14020 D120 -0.00205 -0.00001 0.00015 -0.00053 -0.00039 -0.00244 D121 3.12065 0.00000 -0.00052 -0.00123 -0.00175 3.11890 D122 -0.00169 0.00002 -0.00102 0.00105 0.00004 -0.00166 D123 -0.01742 0.00000 -0.00063 -0.00088 -0.00152 -0.01894 D124 -3.13977 0.00002 -0.00113 0.00140 0.00027 -3.13950 Item Value Threshold Converged? Maximum Force 0.000599 0.000002 NO RMS Force 0.000138 0.000001 NO Maximum Displacement 0.196419 0.000006 NO RMS Displacement 0.034318 0.000004 NO Predicted change in Energy=-1.147994D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.880181 8.157228 6.753759 2 9 0 -1.920334 10.854149 2.910112 3 9 0 2.389214 9.403623 -0.054470 4 8 0 1.164749 8.395863 4.465647 5 7 0 1.093853 11.274586 4.980683 6 7 0 2.285831 11.052266 5.593433 7 7 0 2.410280 12.863489 4.221149 8 7 0 -0.467129 7.316875 6.519203 9 7 0 3.582010 3.944178 12.041963 10 6 0 3.030167 12.033510 5.100703 11 6 0 1.193210 12.349051 4.169496 12 6 0 -0.026947 10.380814 5.165569 13 6 0 0.014079 9.165966 4.205137 14 6 0 -1.277253 8.308549 4.404138 15 6 0 -1.260056 7.072113 3.505570 16 6 0 -1.420343 7.898619 5.839736 17 6 0 -2.134105 7.432996 8.115148 18 6 0 -0.848041 7.047503 7.816650 19 6 0 2.827929 4.476073 11.324529 20 6 0 0.093196 6.393616 8.726888 21 6 0 -0.200880 6.239000 10.090867 22 6 0 0.688994 5.612248 10.944658 23 6 0 1.908439 5.122758 10.449632 24 6 0 2.215003 5.275819 9.089298 25 6 0 1.315892 5.903712 8.243538 26 6 0 0.119023 9.641284 2.765159 27 6 0 1.219998 9.292440 1.981615 28 6 0 1.316030 9.756620 0.678451 29 6 0 0.350918 10.569304 0.103503 30 6 0 -0.750093 10.927062 0.874653 31 6 0 -0.843852 10.462531 2.176223 32 1 0 4.062579 12.155354 5.398831 33 1 0 0.360838 12.715282 3.582665 34 1 0 1.009668 7.943317 5.314207 35 1 0 -2.135563 8.933921 4.139314 36 1 0 -2.678889 7.318304 9.041165 37 1 0 -1.133056 6.622603 10.494338 38 1 0 0.452495 5.499774 11.997436 39 1 0 3.156943 4.898746 8.705037 40 1 0 1.551626 6.015967 7.190832 41 1 0 1.996592 8.664045 2.398228 42 1 0 0.462378 10.912653 -0.918283 43 1 0 -1.534323 11.563834 0.481225 44 1 0 -0.946144 10.954364 5.023874 45 1 0 0.005958 10.026343 6.198872 46 1 0 -0.374454 6.467133 3.713911 47 1 0 -2.147229 6.457522 3.674311 48 1 0 -1.238381 7.360002 2.451353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.792526 0.000000 3 F 8.698966 5.428165 0.000000 4 O 4.653371 4.240353 4.790235 0.000000 5 N 5.353006 3.680944 5.525506 2.925292 0.000000 6 N 6.034508 4.993123 5.884515 3.095999 1.358566 7 N 7.520105 4.950805 5.500185 4.644438 2.198745 8 N 2.565937 5.258293 7.465011 2.836253 4.524067 9 N 9.352796 12.704888 13.324863 9.113792 10.477952 10 C 7.258813 5.540490 5.822622 4.137095 2.083190 11 C 6.390799 3.676267 5.286574 3.964368 1.349952 12 C 3.950649 2.982624 5.834513 2.418690 1.445408 13 C 3.986197 2.875587 4.882827 1.408888 2.492722 14 C 2.848332 3.020885 5.875488 2.444336 3.840823 15 C 3.788536 3.885143 5.605979 2.924678 5.037621 16 C 1.741679 4.191401 7.177704 2.969524 4.296080 17 C 1.713045 6.232366 9.543922 5.012824 5.916283 18 C 2.547709 6.301942 8.830949 4.135048 5.448109 19 C 8.186902 11.577058 12.407854 8.073115 9.458921 20 C 3.980520 7.601680 9.562641 4.828602 6.233718 21 C 4.689834 8.707431 10.938523 6.177386 7.290229 22 C 6.064617 9.941833 11.757810 7.067704 8.233771 23 C 6.767450 10.215317 11.353110 6.861077 8.271514 24 C 6.302235 9.295220 10.033823 5.675902 7.356827 25 C 4.990472 7.964008 9.069639 4.528369 6.288229 26 C 5.206397 2.377189 3.627748 2.352929 2.920020 27 C 6.393241 3.628047 2.350547 2.641460 3.597113 28 C 7.554840 4.081535 1.346664 4.027083 4.567579 29 C 7.777147 3.621709 2.353385 4.941100 4.983599 30 C 6.839089 2.349016 3.611009 4.792580 4.514465 31 C 5.514969 1.360430 4.068169 3.680633 3.504159 32 H 8.125439 6.609244 6.333298 4.837564 3.124730 33 H 6.429300 3.019915 5.320728 4.481441 2.137141 34 H 4.153191 4.778863 5.732219 0.974116 3.348982 35 H 2.827195 2.290095 6.187249 3.359770 4.076241 36 H 2.444696 7.118105 10.619077 6.072071 6.809792 37 H 4.404481 8.720451 11.463761 6.691000 7.549865 38 H 6.757585 10.811064 12.815591 8.100771 9.110139 39 H 7.132465 9.737901 9.879893 5.845604 7.666713 40 H 4.941350 7.333967 8.041901 3.638710 5.722533 41 H 6.558234 4.516734 2.591690 2.244572 3.781393 42 H 8.810521 4.509695 2.595389 5.984501 5.943698 43 H 7.263675 2.559717 4.510834 5.761653 5.218821 44 H 3.815360 2.329609 6.270485 3.363542 2.065428 45 H 3.483000 3.900231 6.721010 2.646759 2.055630 46 H 4.286696 4.720354 5.519197 2.579583 5.183844 47 H 3.592940 4.468312 6.569828 3.918236 5.951078 48 H 4.673518 3.589510 4.859525 3.302335 5.211601 6 7 8 9 10 6 N 0.000000 7 N 2.275780 0.000000 8 N 4.731700 6.657736 0.000000 9 N 9.684448 11.920242 7.633576 0.000000 10 C 1.326520 1.358948 6.040684 10.673467 0.000000 11 C 2.214287 1.322335 5.796606 11.761122 2.083536 12 C 2.445988 3.604952 3.378432 10.086606 3.475853 13 C 3.262875 4.406099 3.000933 10.070404 4.256951 14 C 4.651664 5.863348 2.472492 10.049703 5.737107 15 C 5.724868 6.893725 3.125800 10.300465 6.750253 16 C 4.872564 6.476374 1.307179 8.895434 6.119683 17 C 6.244518 8.081145 2.310700 7.763098 7.544621 18 C 5.549953 7.574297 1.378777 6.863617 6.875837 19 C 8.739889 10.999145 6.482185 1.168871 9.792434 20 C 6.027372 8.217652 2.457691 5.400119 7.320070 21 C 7.041177 9.227978 3.740252 4.835622 8.301671 22 C 7.796108 10.037375 4.881294 3.515120 8.992525 23 C 7.673602 9.948103 5.089769 2.593339 8.810664 24 C 6.752291 9.017191 4.238529 3.515708 7.889219 25 C 5.871240 8.112693 2.854738 4.837674 7.098632 26 C 3.832110 4.213356 4.454132 11.424026 4.433088 27 C 4.156707 4.380031 5.228666 11.635875 4.529777 28 C 5.174578 4.837429 6.576199 12.963354 5.261064 29 C 5.840931 5.143857 7.239385 14.030648 5.856132 30 C 5.612432 4.993670 6.706300 13.864941 5.777031 31 C 4.671191 4.531632 5.375737 12.625767 5.101821 32 H 2.100359 2.149066 6.721932 10.572869 1.081482 33 H 3.242593 2.151706 6.200934 12.604282 3.145563 34 H 3.372258 5.231116 2.006333 8.238492 4.567020 35 H 5.113763 6.009399 3.326016 10.956278 6.100531 36 H 7.104772 8.937632 3.354427 7.719350 8.387713 37 H 7.438386 9.531882 4.089886 5.639233 8.700669 38 H 8.671941 10.887050 5.844537 3.495100 9.843731 39 H 6.950304 9.170598 4.874332 3.496706 7.994507 40 H 5.334328 7.512979 2.493756 5.652277 6.539537 41 H 3.999574 4.596684 4.986704 10.853216 4.441277 42 H 6.763646 5.832138 8.313230 15.041931 6.639130 43 H 6.402339 5.588920 7.458736 14.760985 6.511124 44 H 3.283237 3.943945 3.961917 10.904148 4.120862 45 H 2.572334 4.212072 2.769050 9.160927 3.792168 46 H 5.624337 6.994669 2.932629 9.559045 6.670771 47 H 6.666838 7.880757 3.413888 10.447902 7.741554 48 H 5.993792 6.836173 4.140542 11.264271 6.861576 11 12 13 14 15 11 C 0.000000 12 C 2.520894 0.000000 13 C 3.394651 1.549183 0.000000 14 C 4.741720 2.537188 1.562787 0.000000 15 C 5.857081 3.901750 2.548928 1.528559 0.000000 16 C 5.424639 2.925294 2.517071 1.499819 2.481357 17 C 7.127889 4.672233 4.786028 3.907990 4.705572 18 C 6.750915 4.337440 4.274829 3.663290 4.330793 19 C 10.763391 8.997170 8.977672 8.912474 9.197128 20 C 7.579384 5.347445 5.304565 4.922526 5.436342 21 C 8.621998 6.437657 6.576865 6.146584 6.721760 22 C 9.567736 7.526597 7.648893 7.342654 7.827518 23 C 9.600572 7.701571 7.676578 7.539622 7.877775 24 C 8.676354 6.817841 6.620599 6.583618 6.817677 25 C 7.625961 5.596566 5.352168 5.220023 5.518062 26 C 3.233891 2.515986 1.520026 2.532197 3.008439 27 C 3.759044 3.588453 2.532644 3.615649 3.661005 28 C 4.350078 4.725192 3.805452 4.764743 4.672837 29 C 4.517661 5.079648 4.348129 5.124199 5.138059 30 C 4.080990 4.385578 3.844157 4.426260 4.694936 31 C 3.417853 3.100033 2.556095 3.129070 3.665423 32 H 3.127629 4.464037 5.172205 6.655910 7.599620 33 H 1.082285 2.847052 3.620133 4.772574 5.871848 34 H 4.555716 2.652933 1.927720 2.488298 3.030151 35 H 4.769146 2.755533 2.163131 1.094495 2.152782 36 H 8.002170 5.606425 5.835503 4.944410 5.719834 37 H 8.843492 6.613879 6.880309 6.320897 7.004360 38 H 10.427747 8.410043 8.622824 8.278854 8.804367 39 H 8.940605 7.260719 6.952399 7.055960 7.160158 40 H 7.026015 5.064135 4.604445 4.585209 4.754172 41 H 4.166784 3.834082 2.728957 3.855919 3.790279 42 H 5.336933 6.126626 5.431512 6.175422 6.106309 43 H 4.653961 5.061107 4.691998 5.104137 5.421941 44 H 2.692944 1.092685 2.188772 2.737525 4.180390 45 H 3.304983 1.092908 2.171473 2.796161 4.193345 46 H 6.104269 4.188672 2.770552 2.163856 1.092565 47 H 6.790719 4.702305 3.505524 2.171591 1.092369 48 H 5.809928 4.237905 2.811746 2.171318 1.093034 16 17 18 19 20 16 C 0.000000 17 C 2.429766 0.000000 18 C 2.227132 1.375378 0.000000 19 C 7.735929 6.607972 5.694754 0.000000 20 C 3.590471 2.532865 1.463567 4.231250 0.000000 21 C 4.723721 3.011054 2.498911 3.715309 1.403861 22 C 5.978046 4.392168 3.769200 2.451578 2.425699 23 C 6.327506 5.208567 4.270295 1.424468 2.806784 24 C 5.536648 4.951476 3.760417 2.451842 2.425464 25 C 4.152698 3.775933 2.484572 3.717111 1.403075 26 C 3.854809 6.210918 5.760249 10.357625 6.788978 27 C 4.878446 7.233793 6.585147 10.633573 7.427756 28 C 6.130152 8.520982 7.935767 11.979524 8.808091 29 C 6.570715 8.955346 8.563482 13.006709 9.584653 30 C 5.854294 8.157742 7.953106 12.791303 9.106090 31 C 4.508582 6.790704 6.593698 11.533047 7.768226 32 H 6.955331 8.250936 7.486667 9.778017 7.747877 33 H 5.609565 7.393963 7.177168 11.571844 8.154639 34 H 2.486591 4.241345 3.242805 7.172993 3.858482 35 H 2.115378 4.249710 4.328867 9.804896 5.697926 36 H 3.488532 1.080487 2.219183 6.604322 2.939094 37 H 4.834880 2.705435 2.726130 4.581071 2.163332 38 H 6.868716 5.049753 4.643903 2.672724 3.409477 39 H 6.177437 5.896234 4.631013 2.673695 3.409055 40 H 3.768612 4.055483 2.685910 4.592132 2.151536 41 H 4.909715 7.159701 6.329648 9.894902 6.987825 42 H 7.635434 10.022605 9.641350 14.032528 10.657735 43 H 6.493107 8.700595 8.641568 13.669047 9.867671 44 H 3.198136 4.833970 4.803414 9.793372 5.965984 45 H 2.586604 3.870068 3.495713 8.064824 4.426644 46 H 2.768062 4.837370 4.170561 8.493591 5.035280 47 H 2.700776 4.546730 4.381203 9.338317 5.527397 48 H 3.435747 5.734651 5.388546 10.177680 6.487630 21 22 23 24 25 21 C 0.000000 22 C 1.383349 0.000000 23 C 2.413283 1.404171 0.000000 24 C 2.786996 2.425747 1.402825 0.000000 25 C 2.413636 2.788189 2.414094 1.384904 0.000000 26 C 8.083555 9.135765 9.092316 7.965246 6.739034 27 C 8.780794 9.703706 9.464011 8.224502 7.120699 28 C 10.162098 11.088914 10.830494 9.572256 8.489726 29 C 10.899700 11.925492 11.795471 10.594353 9.431814 30 C 10.354620 11.477074 11.508170 10.402343 9.154388 31 C 8.994065 10.137077 10.224362 9.167834 7.890478 32 H 8.671535 9.216806 8.922349 8.022536 7.397276 33 H 9.198611 10.235220 10.353585 9.439627 8.308632 34 H 5.214077 6.102352 5.927557 4.776996 3.582561 35 H 6.813705 8.082348 8.408272 7.537339 6.159494 36 H 2.899534 4.228067 5.277099 5.303229 4.312256 37 H 1.085768 2.131543 3.391493 3.872656 3.402977 38 H 2.146710 1.084861 2.158150 3.407911 3.873031 39 H 3.871922 3.408190 2.156979 1.084938 2.147651 40 H 3.395765 3.872768 3.397782 2.142910 1.084603 41 H 8.359810 9.168683 8.796226 7.503212 6.500034 42 H 11.978494 12.995192 12.839138 11.618832 10.476495 43 H 11.066939 12.241240 12.357557 11.300243 10.020690 44 H 6.961644 8.140489 8.461390 7.665924 6.402510 45 H 5.434553 6.517151 6.762658 5.983471 4.784629 46 H 6.383395 7.358360 7.238017 6.084349 4.867467 47 H 6.708816 7.849624 8.008434 7.053196 5.760013 48 H 7.790714 8.882885 8.881453 7.767367 6.495729 26 27 28 29 30 26 C 0.000000 27 C 1.395629 0.000000 28 C 2.408418 1.386695 0.000000 29 C 2.828323 2.431664 1.386529 0.000000 30 C 2.445936 2.789017 2.382707 1.391002 0.000000 31 C 1.395859 2.380434 2.721530 2.394796 1.385159 32 H 5.367347 5.287146 5.964850 6.658265 6.718535 33 H 3.190025 3.875225 4.254472 4.087773 3.430048 34 H 3.189669 3.601463 4.987200 5.872070 5.631087 35 H 2.733463 4.005495 4.956601 5.014462 4.068187 36 H 7.253468 8.302757 9.583306 9.981510 9.134293 37 H 8.391683 9.226664 10.591115 11.213745 10.545775 38 H 10.124142 10.737320 12.123773 12.929660 12.434548 39 H 8.185522 8.262003 9.561066 10.677799 10.626403 40 H 5.897614 6.162888 7.513927 8.509102 8.325316 41 H 2.148232 1.082379 2.148143 3.406468 3.871280 42 H 3.911779 3.407123 2.148184 1.083678 2.164465 43 H 3.412639 3.872556 3.380744 2.164693 1.084103 44 H 2.821445 4.087725 5.043285 5.103008 4.153940 45 H 3.457086 4.449468 5.680149 6.129220 5.452543 46 H 3.349460 3.677701 4.784609 5.512624 5.300326 47 H 4.012330 4.715951 5.643881 5.991508 5.455902 48 H 2.673062 3.162055 3.925809 4.282276 3.930436 31 32 33 34 35 31 C 0.000000 32 H 6.109331 0.000000 33 H 2.916204 4.161114 0.000000 34 H 4.430454 5.202757 5.117702 0.000000 35 H 2.803371 7.097956 4.565147 3.500593 0.000000 36 H 7.770518 9.061515 8.256061 5.280749 5.189756 37 H 9.166227 9.141671 9.334007 5.759280 6.836194 38 H 11.079969 10.043458 11.085141 7.137710 8.957762 39 H 9.465066 8.025555 9.754749 5.037651 8.070879 40 H 7.117341 6.870825 7.701796 2.744106 5.605495 41 H 3.369268 5.045905 4.526710 3.161709 4.492095 42 H 3.388925 7.376427 4.849568 6.925346 6.020295 43 H 2.136033 7.473825 3.812663 6.552690 4.545277 44 H 2.891622 5.164327 2.624141 3.602207 2.505864 45 H 4.134506 4.650692 3.768405 2.475695 3.165640 46 H 4.306742 7.408244 6.292635 2.579896 3.060640 47 H 4.470253 8.602382 6.742282 3.855236 2.519706 48 H 3.139592 7.731960 5.702315 3.686450 2.476160 36 37 38 39 40 36 H 0.000000 37 H 2.232781 0.000000 38 H 4.674629 2.456425 0.000000 39 H 6.326466 4.957557 4.302925 0.000000 40 H 4.797611 4.299846 4.957619 2.473468 0.000000 41 H 8.234061 8.916792 10.224561 7.436379 5.493575 42 H 11.044343 12.296253 14.004112 11.663449 9.535289 43 H 9.623260 11.173147 13.165994 11.578534 9.236922 44 H 5.688758 6.980334 8.963220 8.188821 5.943259 45 H 4.756102 5.597662 7.369706 6.519342 4.410917 46 H 5.866391 6.824502 8.380717 6.312047 4.000289 47 H 5.461385 6.896996 8.772129 7.474772 5.122735 48 H 6.745548 8.077404 9.871536 8.030268 5.661557 41 42 43 44 45 41 H 0.000000 42 H 4.290605 0.000000 43 H 4.954900 2.523781 0.000000 44 H 4.560622 6.106955 4.620938 0.000000 45 H 4.501486 7.186637 6.117829 1.774356 0.000000 46 H 3.489886 6.474578 6.145886 4.709360 4.357490 47 H 4.865016 6.910149 6.053584 4.846186 4.872997 48 H 3.488323 5.183469 4.652009 4.429752 4.764624 46 47 48 46 H 0.000000 47 H 1.773243 0.000000 48 H 1.771338 1.770904 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): 0.2387802 0.0701435 0.0647231 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 3121.5127486226 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-28393.chk" B after Tr= -0.020181 0.005878 -0.004354 Rot= 1.000000 -0.000092 -0.000057 0.000596 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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 103. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2450 2400. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 103. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 3015 2453. Error on total polarization charges = 0.00904 SCF Done: E(RM06L) = -1795.28675921 A.U. after 10 cycles NFock= 10 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 -0.000308636 0.000000512 0.000270265 2 9 0.000254294 -0.000101147 -0.000062206 3 9 0.000492927 -0.000171153 -0.000235437 4 8 0.000080107 -0.000849293 0.000348091 5 7 0.000149881 0.001224945 -0.000205903 6 7 0.000181210 -0.000328211 -0.000053749 7 7 0.000465809 0.000444581 -0.000287644 8 7 0.000410218 0.000115627 -0.000132148 9 7 0.000397887 -0.000258025 0.000417675 10 6 -0.000077586 -0.000329947 0.000331987 11 6 -0.000490884 -0.000425678 -0.000244662 12 6 -0.000474285 -0.000221969 0.000401204 13 6 0.000123938 0.000295559 -0.000280758 14 6 -0.000909126 -0.000390793 -0.000275697 15 6 0.000187499 0.000137401 -0.000073472 16 6 0.000719159 -0.000012755 0.000045432 17 6 -0.000089344 0.000089913 -0.000104194 18 6 -0.000180531 0.000122724 -0.000119906 19 6 -0.000640639 0.000461455 -0.000739604 20 6 -0.000171336 0.000037302 -0.000035677 21 6 -0.000284037 0.000171183 0.000330603 22 6 -0.000103191 -0.000088462 0.000567673 23 6 0.000027593 -0.000014404 0.000072128 24 6 0.000561768 -0.000189963 -0.000270340 25 6 0.000263842 -0.000130132 -0.000111061 26 6 -0.000138814 0.000226820 0.000263869 27 6 -0.000007484 0.000136923 -0.000146635 28 6 -0.000328636 0.000078140 0.000302307 29 6 -0.000261439 0.000066390 0.000108053 30 6 -0.000015623 0.000090587 -0.000198455 31 6 0.000020571 -0.000134807 0.000076863 32 1 -0.000059815 0.000000538 -0.000015259 33 1 -0.000022937 -0.000115021 0.000314471 34 1 0.000050064 0.000278976 0.000021095 35 1 0.000078630 -0.000135883 0.000091233 36 1 -0.000006736 -0.000023028 -0.000026306 37 1 0.000135774 -0.000115996 -0.000059282 38 1 -0.000105422 0.000072425 -0.000101224 39 1 -0.000057153 0.000036358 -0.000074670 40 1 0.000023279 -0.000026734 0.000039772 41 1 0.000068817 -0.000093335 -0.000101549 42 1 -0.000038274 0.000025571 -0.000035471 43 1 0.000099507 -0.000018396 -0.000015094 44 1 0.000258465 -0.000180007 0.000180427 45 1 -0.000219050 0.000166893 -0.000154009 46 1 -0.000064939 -0.000121568 -0.000008913 47 1 0.000049059 0.000144942 -0.000029992 48 1 -0.000044381 0.000050943 0.000016171 ------------------------------------------------------------------- Cartesian Forces: Max 0.001224945 RMS 0.000273022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000729766 RMS 0.000167114 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= -1.07D-05 DEPred=-1.15D-05 R= 9.36D-01 TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 7.1352D-01 3.6554D-01 Trust test= 9.36D-01 RLast= 1.22D-01 DXMaxT set to 4.24D-01 ITU= 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00064 0.00390 0.00436 0.00730 0.00891 Eigenvalues --- 0.01081 0.01200 0.01284 0.01560 0.01623 Eigenvalues --- 0.01747 0.01780 0.01822 0.01913 0.02049 Eigenvalues --- 0.02078 0.02103 0.02127 0.02133 0.02157 Eigenvalues --- 0.02174 0.02175 0.02189 0.02204 0.02208 Eigenvalues --- 0.02215 0.02223 0.02230 0.02238 0.02251 Eigenvalues --- 0.02256 0.02265 0.02322 0.02438 0.02491 Eigenvalues --- 0.02593 0.03108 0.04331 0.04511 0.05003 Eigenvalues --- 0.05374 0.05421 0.05621 0.05678 0.05892 Eigenvalues --- 0.06626 0.07223 0.08017 0.09598 0.12631 Eigenvalues --- 0.15660 0.15976 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16005 Eigenvalues --- 0.16019 0.16056 0.16078 0.16380 0.17897 Eigenvalues --- 0.18958 0.19267 0.20916 0.21983 0.22207 Eigenvalues --- 0.22465 0.23165 0.23374 0.23515 0.23717 Eigenvalues --- 0.24222 0.24478 0.24803 0.24978 0.24992 Eigenvalues --- 0.25000 0.25062 0.25356 0.25647 0.26300 Eigenvalues --- 0.26674 0.28363 0.29380 0.29594 0.30151 Eigenvalues --- 0.31112 0.33620 0.34035 0.34420 0.34479 Eigenvalues --- 0.34556 0.34608 0.34775 0.34968 0.35331 Eigenvalues --- 0.35399 0.35423 0.35458 0.35505 0.35532 Eigenvalues --- 0.35675 0.35820 0.35937 0.36326 0.37124 Eigenvalues --- 0.38148 0.40192 0.41454 0.42251 0.42342 Eigenvalues --- 0.42954 0.43143 0.44987 0.45186 0.46346 Eigenvalues --- 0.46679 0.46697 0.46925 0.47175 0.47487 Eigenvalues --- 0.47975 0.48579 0.49018 0.50590 0.51749 Eigenvalues --- 0.52502 0.53450 0.54130 0.58335 0.62780 Eigenvalues --- 0.64099 0.65725 1.24694 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.31520641D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.02024 -2.00000 0.32268 -0.18288 0.34794 RFO-DIIS coefs: 0.51640 -0.04998 -0.02718 0.07856 -0.02578 Iteration 1 RMS(Cart)= 0.03835448 RMS(Int)= 0.00024216 Iteration 2 RMS(Cart)= 0.00044369 RMS(Int)= 0.00000771 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000771 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29130 0.00033 0.00201 -0.00003 0.00198 3.29327 R2 3.23719 -0.00021 -0.00058 -0.00005 -0.00064 3.23655 R3 2.57084 -0.00026 -0.00073 0.00014 -0.00059 2.57025 R4 2.54483 0.00057 0.00050 0.00028 0.00077 2.54560 R5 2.66241 0.00049 0.00051 0.00000 0.00051 2.66292 R6 1.84081 -0.00012 -0.00032 0.00007 -0.00024 1.84057 R7 2.56732 0.00006 0.00037 0.00016 0.00053 2.56784 R8 2.55104 -0.00036 -0.00040 -0.00028 -0.00068 2.55036 R9 2.73143 0.00043 0.00105 0.00027 0.00132 2.73275 R10 2.50676 -0.00013 -0.00041 -0.00001 -0.00042 2.50634 R11 2.56804 0.00038 0.00055 0.00007 0.00062 2.56866 R12 2.49885 0.00052 0.00063 0.00040 0.00103 2.49988 R13 2.47021 -0.00001 -0.00033 0.00017 -0.00016 2.47005 R14 2.60551 0.00004 0.00022 0.00011 0.00032 2.60583 R15 2.20885 0.00063 0.00039 0.00005 0.00045 2.20930 R16 2.04370 -0.00006 -0.00016 0.00008 -0.00007 2.04363 R17 2.04522 -0.00019 -0.00038 -0.00003 -0.00041 2.04481 R18 2.92753 0.00035 0.00126 0.00005 0.00131 2.92885 R19 2.06487 -0.00034 -0.00072 0.00004 -0.00068 2.06420 R20 2.06530 -0.00021 -0.00066 -0.00004 -0.00070 2.06460 R21 2.95324 0.00010 0.00034 0.00061 0.00095 2.95419 R22 2.87243 0.00009 0.00027 -0.00059 -0.00031 2.87212 R23 2.88856 -0.00012 -0.00010 -0.00012 -0.00022 2.88834 R24 2.83425 -0.00015 0.00022 0.00033 0.00055 2.83480 R25 2.06830 -0.00016 -0.00047 0.00009 -0.00037 2.06792 R26 2.06465 0.00001 0.00003 -0.00004 -0.00001 2.06463 R27 2.06428 -0.00013 -0.00024 0.00005 -0.00019 2.06409 R28 2.06554 -0.00000 0.00005 -0.00004 0.00001 2.06554 R29 2.59909 0.00007 -0.00009 -0.00014 -0.00022 2.59887 R30 2.04182 -0.00002 -0.00002 -0.00003 -0.00005 2.04177 R31 2.76574 0.00006 0.00009 0.00010 0.00018 2.76592 R32 2.69185 -0.00045 -0.00084 -0.00000 -0.00084 2.69102 R33 2.65291 0.00031 0.00055 -0.00004 0.00051 2.65342 R34 2.65143 0.00043 0.00075 -0.00001 0.00074 2.65217 R35 2.61415 0.00001 -0.00001 0.00012 0.00010 2.61425 R36 2.05180 -0.00018 -0.00037 -0.00001 -0.00038 2.05143 R37 2.65350 0.00033 0.00058 -0.00004 0.00054 2.65404 R38 2.05009 -0.00008 -0.00017 -0.00006 -0.00023 2.04986 R39 2.65096 0.00027 0.00047 -0.00001 0.00046 2.65141 R40 2.61709 -0.00005 -0.00011 0.00008 -0.00003 2.61706 R41 2.05024 -0.00004 -0.00007 -0.00006 -0.00014 2.05010 R42 2.04960 -0.00004 -0.00008 -0.00006 -0.00014 2.04946 R43 2.63736 0.00020 0.00037 -0.00004 0.00033 2.63768 R44 2.63779 -0.00018 -0.00005 -0.00022 -0.00027 2.63752 R45 2.62047 -0.00003 -0.00003 -0.00006 -0.00009 2.62039 R46 2.04540 0.00007 0.00021 0.00003 0.00023 2.04563 R47 2.62016 0.00015 0.00032 0.00003 0.00034 2.62050 R48 2.62861 -0.00020 -0.00035 0.00004 -0.00031 2.62831 R49 2.04785 0.00004 0.00010 0.00001 0.00011 2.04796 R50 2.61757 0.00012 0.00030 0.00002 0.00032 2.61790 R51 2.04866 -0.00008 -0.00017 -0.00002 -0.00019 2.04847 A1 1.56004 -0.00013 -0.00028 0.00006 -0.00022 1.55981 A2 1.85979 -0.00014 -0.00080 -0.00081 -0.00161 1.85818 A3 1.91420 0.00028 0.00034 -0.00008 0.00026 1.91446 A4 2.11935 -0.00035 -0.00473 0.00049 -0.00424 2.11512 A5 2.24734 0.00006 0.00378 -0.00064 0.00315 2.25049 A6 1.77597 -0.00010 -0.00024 0.00022 -0.00001 1.77595 A7 1.77983 -0.00023 -0.00031 0.00003 -0.00028 1.77955 A8 1.95479 -0.00030 -0.00045 0.00019 -0.00026 1.95452 A9 2.02221 0.00011 0.00030 -0.00020 0.00010 2.02231 A10 2.11368 -0.00005 0.00002 0.00024 0.00026 2.11393 A11 2.14726 -0.00006 -0.00031 -0.00004 -0.00035 2.14691 A12 1.93255 -0.00006 -0.00011 0.00002 -0.00009 1.93246 A13 2.13950 -0.00018 -0.00031 -0.00053 -0.00084 2.13867 A14 2.21105 0.00025 0.00039 0.00051 0.00090 2.21195 A15 1.96608 -0.00040 -0.00275 -0.00058 -0.00332 1.96276 A16 1.88719 0.00006 0.00365 -0.00078 0.00287 1.89006 A17 1.87355 0.00021 -0.00229 0.00100 -0.00130 1.87225 A18 1.93211 0.00021 0.00064 -0.00018 0.00046 1.93257 A19 1.90817 0.00009 0.00207 0.00052 0.00262 1.91079 A20 1.89460 -0.00017 -0.00141 0.00006 -0.00136 1.89324 A21 1.91307 0.00007 0.00083 0.00035 0.00118 1.91426 A22 1.92988 -0.00035 -0.00185 0.00036 -0.00148 1.92840 A23 1.86471 0.00019 0.00051 -0.00011 0.00041 1.86512 A24 1.90648 0.00009 0.00089 0.00051 0.00139 1.90787 A25 1.92189 -0.00015 -0.00226 -0.00061 -0.00287 1.91902 A26 1.92756 0.00014 0.00183 -0.00051 0.00131 1.92887 A27 1.93868 0.00004 -0.00065 -0.00002 -0.00068 1.93801 A28 1.92909 -0.00073 -0.00153 0.00054 -0.00098 1.92811 A29 1.87936 0.00030 0.00197 -0.00055 0.00142 1.88078 A30 1.92055 0.00052 0.00176 0.00040 0.00216 1.92271 A31 1.90580 -0.00023 -0.00075 -0.00016 -0.00091 1.90488 A32 1.88910 0.00009 -0.00080 -0.00025 -0.00105 1.88804 A33 1.92295 0.00020 0.00093 0.00034 0.00127 1.92422 A34 1.93388 -0.00012 -0.00056 0.00001 -0.00055 1.93333 A35 1.93280 -0.00009 -0.00053 -0.00030 -0.00083 1.93197 A36 1.89369 -0.00003 0.00021 -0.00003 0.00017 1.89387 A37 1.88987 0.00001 0.00058 0.00004 0.00062 1.89049 A38 1.88944 0.00003 -0.00061 -0.00006 -0.00067 1.88877 A39 1.98724 0.00019 0.00002 -0.00020 -0.00018 1.98705 A40 2.14326 -0.00011 -0.00318 -0.00031 -0.00348 2.13978 A41 2.15269 -0.00008 0.00314 0.00051 0.00366 2.15635 A42 1.93185 0.00006 0.00015 0.00014 0.00029 1.93215 A43 2.10179 -0.00004 0.00035 -0.00004 0.00031 2.10209 A44 2.24941 -0.00002 -0.00050 -0.00010 -0.00060 2.24881 A45 1.99084 0.00018 0.00057 -0.00020 0.00037 1.99121 A46 2.08847 -0.00010 -0.00011 0.00027 0.00017 2.08864 A47 2.20383 -0.00008 -0.00046 -0.00007 -0.00053 2.20330 A48 2.11619 -0.00006 -0.00037 -0.00010 -0.00047 2.11572 A49 2.09692 -0.00007 -0.00006 0.00019 0.00013 2.09705 A50 2.07008 0.00013 0.00043 -0.00009 0.00034 2.07042 A51 2.11158 -0.00007 -0.00021 0.00005 -0.00015 2.11143 A52 2.09668 0.00006 0.00006 -0.00013 -0.00007 2.09661 A53 2.07487 0.00002 0.00015 0.00007 0.00022 2.07510 A54 2.09324 -0.00019 -0.00064 -0.00002 -0.00066 2.09258 A55 2.10096 -0.00005 -0.00032 -0.00002 -0.00034 2.10062 A56 2.08897 0.00024 0.00096 0.00004 0.00100 2.08997 A57 2.09706 -0.00015 -0.00063 0.00005 -0.00057 2.09649 A58 2.09909 -0.00024 -0.00061 -0.00008 -0.00069 2.09840 A59 2.08703 0.00038 0.00124 0.00003 0.00126 2.08829 A60 2.09416 -0.00028 -0.00092 -0.00006 -0.00099 2.09317 A61 2.08893 0.00023 0.00092 0.00000 0.00092 2.08985 A62 2.10010 0.00004 0.00000 0.00006 0.00006 2.10016 A63 2.11027 0.00003 0.00010 0.00010 0.00020 2.11047 A64 2.08017 0.00002 0.00018 -0.00006 0.00012 2.08028 A65 2.09273 -0.00005 -0.00028 -0.00004 -0.00032 2.09242 A66 2.10385 0.00026 0.00052 0.00046 0.00099 2.10483 A67 2.13655 -0.00009 -0.00016 -0.00063 -0.00078 2.13576 A68 2.04245 -0.00017 -0.00041 0.00017 -0.00024 2.04221 A69 2.09274 0.00005 0.00032 -0.00019 0.00013 2.09287 A70 2.08866 0.00010 0.00029 0.00017 0.00046 2.08913 A71 2.10177 -0.00014 -0.00062 0.00002 -0.00059 2.10117 A72 2.07021 -0.00010 -0.00018 -0.00012 -0.00029 2.06992 A73 2.07449 0.00011 0.00040 0.00000 0.00041 2.07490 A74 2.13848 -0.00002 -0.00023 0.00011 -0.00012 2.13837 A75 2.06214 -0.00000 0.00012 -0.00001 0.00010 2.06225 A76 2.10029 0.00004 0.00006 0.00009 0.00014 2.10044 A77 2.12075 -0.00004 -0.00017 -0.00008 -0.00025 2.12050 A78 2.08088 -0.00004 -0.00005 -0.00011 -0.00016 2.08073 A79 2.12053 -0.00004 -0.00021 -0.00002 -0.00023 2.12030 A80 2.08177 0.00008 0.00026 0.00013 0.00039 2.08215 A81 2.08012 -0.00021 -0.00017 -0.00041 -0.00057 2.07955 A82 2.05321 0.00003 -0.00008 0.00040 0.00032 2.05354 A83 2.14966 0.00018 0.00025 0.00004 0.00028 2.14994 A84 3.14183 -0.00008 0.00158 -0.00199 -0.00040 3.14142 A85 3.14305 -0.00005 0.00068 -0.00459 -0.00390 3.13915 D1 -0.00028 -0.00002 0.00001 -0.00047 -0.00047 -0.00075 D2 3.14120 0.00005 -0.00046 -0.00134 -0.00183 3.13937 D3 0.00445 0.00003 0.00002 0.00048 0.00049 0.00495 D4 -3.12065 0.00001 -0.00009 0.00025 0.00017 -3.12049 D5 1.26061 -0.00015 -0.01969 -0.00110 -0.02080 1.23981 D6 -0.84220 -0.00010 -0.02016 -0.00219 -0.02234 -0.86454 D7 -2.94049 -0.00018 -0.02163 -0.00171 -0.02334 -2.96382 D8 0.00480 0.00005 0.00252 0.00023 0.00276 0.00755 D9 3.07969 -0.00007 -0.00494 -0.00307 -0.00809 3.07160 D10 -0.00666 -0.00004 -0.00247 -0.00028 -0.00276 -0.00942 D11 -3.13539 0.00003 -0.00029 -0.00087 -0.00115 -3.13653 D12 -3.07525 0.00012 0.00632 0.00328 0.00955 -3.06570 D13 0.07921 0.00019 0.00851 0.00269 0.01116 0.09037 D14 -1.47830 0.00017 -0.01851 0.00621 -0.01228 -1.49057 D15 2.66407 0.00012 -0.02008 0.00736 -0.01270 2.65137 D16 0.62314 0.00018 -0.01906 0.00717 -0.01191 0.61123 D17 1.58272 0.00002 -0.02789 0.00225 -0.02562 1.55710 D18 -0.55809 -0.00003 -0.02945 0.00340 -0.02605 -0.58414 D19 -2.59903 0.00003 -0.02843 0.00321 -0.02525 -2.62428 D20 -0.00161 -0.00005 -0.00188 -0.00012 -0.00201 -0.00362 D21 3.13087 -0.00001 -0.00078 -0.00053 -0.00131 3.12956 D22 -0.00218 0.00003 0.00048 -0.00004 0.00045 -0.00173 D23 -3.13447 -0.00001 -0.00064 0.00038 -0.00026 -3.13473 D24 0.00519 0.00000 0.00121 0.00020 0.00140 0.00659 D25 3.13326 -0.00008 -0.00109 0.00080 -0.00032 3.13295 D26 -0.00401 0.00001 -0.00003 0.00033 0.00030 -0.00370 D27 3.13770 -0.00006 0.00051 0.00120 0.00168 3.13938 D28 0.00762 0.00001 0.00005 0.00005 0.00009 0.00771 D29 3.13955 0.00004 0.00080 0.00035 0.00115 3.14070 D30 1.09151 0.00025 -0.02274 0.00313 -0.01961 1.07190 D31 -3.07470 -0.00008 -0.02394 0.00411 -0.01982 -3.09452 D32 -0.95506 0.00006 -0.02254 0.00342 -0.01912 -0.97418 D33 -3.07626 0.00020 -0.01950 0.00160 -0.01789 -3.09416 D34 -0.95929 -0.00013 -0.02069 0.00258 -0.01810 -0.97740 D35 1.16035 0.00001 -0.01929 0.00189 -0.01740 1.14295 D36 -0.98991 0.00017 -0.01951 0.00190 -0.01762 -1.00753 D37 1.12706 -0.00015 -0.02071 0.00288 -0.01784 1.10923 D38 -3.03648 -0.00001 -0.01931 0.00218 -0.01713 -3.05361 D39 -1.00404 -0.00019 -0.00470 0.00009 -0.00461 -1.00865 D40 1.13300 -0.00001 -0.00397 0.00096 -0.00301 1.12999 D41 -3.08999 -0.00012 -0.00462 0.00064 -0.00398 -3.09397 D42 -3.11078 -0.00012 -0.00513 -0.00090 -0.00603 -3.11682 D43 -0.97374 0.00006 -0.00441 -0.00002 -0.00443 -0.97817 D44 1.08646 -0.00005 -0.00506 -0.00034 -0.00541 1.08105 D45 1.05620 -0.00008 -0.00407 -0.00014 -0.00421 1.05199 D46 -3.08994 0.00010 -0.00334 0.00073 -0.00261 -3.09255 D47 -1.02975 -0.00001 -0.00400 0.00041 -0.00358 -1.03333 D48 -0.00209 -0.00008 -0.00606 0.00024 -0.00582 -0.00791 D49 -3.11469 -0.00009 -0.00451 0.00020 -0.00431 -3.11900 D50 2.07428 0.00003 -0.00599 0.00026 -0.00573 2.06855 D51 -1.03831 0.00002 -0.00445 0.00022 -0.00423 -1.04254 D52 -2.10187 0.00014 -0.00518 0.00016 -0.00502 -2.10689 D53 1.06872 0.00013 -0.00364 0.00013 -0.00351 1.06521 D54 1.01010 -0.00021 0.00356 0.00197 0.00553 1.01563 D55 3.10594 -0.00020 0.00407 0.00216 0.00622 3.11216 D56 -1.08028 -0.00030 0.00258 0.00189 0.00447 -1.07581 D57 -1.13188 0.00032 0.00473 0.00102 0.00574 -1.12613 D58 0.96396 0.00034 0.00523 0.00120 0.00644 0.97040 D59 3.06093 0.00024 0.00375 0.00094 0.00468 3.06561 D60 3.08019 0.00003 0.00512 0.00118 0.00630 3.08649 D61 -1.10716 0.00005 0.00562 0.00137 0.00699 -1.10017 D62 0.98981 -0.00005 0.00413 0.00110 0.00524 0.99505 D63 2.23942 0.00010 0.02830 0.00046 0.02876 2.26818 D64 -0.90229 0.00018 0.02775 -0.00049 0.02727 -0.87503 D65 -1.89614 0.00001 0.02764 0.00107 0.02871 -1.86743 D66 1.24532 0.00009 0.02709 0.00013 0.02722 1.27254 D67 0.18520 0.00010 0.02727 0.00095 0.02822 0.21342 D68 -2.95652 0.00018 0.02672 0.00001 0.02673 -2.92979 D69 -0.00772 -0.00003 -0.00004 -0.00040 -0.00044 -0.00817 D70 -3.13890 -0.00006 -0.00086 -0.00073 -0.00159 -3.14049 D71 3.11561 -0.00000 0.00008 -0.00015 -0.00007 3.11554 D72 -0.01557 -0.00004 -0.00073 -0.00048 -0.00121 -0.01678 D73 3.01498 -0.00004 -0.00542 0.00057 -0.00485 3.01013 D74 -0.12893 -0.00001 -0.00463 0.00085 -0.00378 -0.13271 D75 -0.13756 -0.00001 -0.00456 0.00091 -0.00365 -0.14121 D76 3.00171 0.00003 -0.00377 0.00119 -0.00257 2.99914 D77 3.13413 0.00004 0.00088 0.00090 0.00179 3.13591 D78 -0.01895 0.00005 0.00119 0.00094 0.00213 -0.01682 D79 -0.00518 0.00001 0.00010 0.00063 0.00073 -0.00445 D80 3.12493 0.00002 0.00041 0.00067 0.00108 3.12600 D81 -3.13535 -0.00005 -0.00105 -0.00096 -0.00201 -3.13737 D82 -0.00035 -0.00003 -0.00078 -0.00088 -0.00165 -0.00201 D83 0.00398 -0.00002 -0.00028 -0.00069 -0.00097 0.00301 D84 3.13898 0.00000 -0.00001 -0.00060 -0.00061 3.13837 D85 0.00253 0.00001 0.00030 -0.00016 0.00014 0.00266 D86 3.13955 -0.00000 -0.00017 -0.00019 -0.00035 3.13920 D87 -3.12772 -0.00000 -0.00001 -0.00020 -0.00021 -3.12793 D88 0.00931 -0.00001 -0.00047 -0.00022 -0.00069 0.00861 D89 -3.14110 -0.00002 -0.00088 -0.00024 -0.00112 3.14097 D90 0.00140 -0.00002 -0.00052 -0.00025 -0.00078 0.00062 D91 0.00503 -0.00001 -0.00041 -0.00021 -0.00063 0.00440 D92 -3.13566 -0.00001 -0.00006 -0.00023 -0.00029 -3.13595 D93 3.13992 0.00002 0.00070 0.00018 0.00088 3.14080 D94 0.00034 0.00001 0.00062 0.00017 0.00079 0.00112 D95 -0.00258 0.00001 0.00035 0.00019 0.00054 -0.00204 D96 3.14103 0.00001 0.00026 0.00018 0.00045 3.14148 D97 -0.00015 0.00001 0.00005 0.00029 0.00034 0.00019 D98 -3.13510 -0.00001 -0.00022 0.00020 -0.00002 -3.13513 D99 3.13942 0.00001 0.00014 0.00030 0.00044 3.13985 D100 0.00446 -0.00001 -0.00014 0.00021 0.00007 0.00454 D101 -3.11788 -0.00001 0.00286 -0.00035 0.00251 -3.11538 D102 0.01861 0.00002 0.00280 -0.00022 0.00258 0.02118 D103 -0.00377 0.00000 0.00140 -0.00033 0.00107 -0.00270 D104 3.13272 0.00004 0.00134 -0.00020 0.00114 3.13386 D105 -0.00252 0.00003 -0.00356 -0.00096 -0.00452 -0.00704 D106 3.11773 0.00001 -0.00334 0.00061 -0.00273 3.11500 D107 -3.11608 0.00002 -0.00208 -0.00100 -0.00308 -3.11916 D108 0.00417 -0.00001 -0.00187 0.00057 -0.00130 0.00287 D109 -3.14118 -0.00000 -0.00056 -0.00016 -0.00072 3.14129 D110 0.00102 -0.00000 -0.00019 -0.00015 -0.00034 0.00068 D111 0.00556 -0.00004 -0.00051 -0.00029 -0.00079 0.00476 D112 -3.13543 -0.00004 -0.00014 -0.00028 -0.00042 -3.13585 D113 -3.13940 0.00001 -0.00027 0.00042 0.00014 -3.13925 D114 -0.00044 0.00000 0.00001 0.00021 0.00022 -0.00022 D115 0.00159 0.00001 -0.00064 0.00041 -0.00024 0.00135 D116 3.14054 -0.00000 -0.00036 0.00020 -0.00016 3.14039 D117 -0.00127 -0.00002 0.00022 -0.00018 0.00004 -0.00123 D118 3.13648 -0.00002 0.00036 -0.00000 0.00036 3.13684 D119 -3.14020 -0.00001 -0.00007 0.00003 -0.00004 -3.14023 D120 -0.00244 -0.00001 0.00007 0.00021 0.00027 -0.00217 D121 3.11890 -0.00001 0.00128 0.00122 0.00250 3.12140 D122 -0.00166 0.00002 0.00107 -0.00032 0.00075 -0.00091 D123 -0.01894 -0.00000 0.00114 0.00105 0.00219 -0.01675 D124 -3.13950 0.00002 0.00093 -0.00049 0.00044 -3.13906 Item Value Threshold Converged? Maximum Force 0.000730 0.000002 NO RMS Force 0.000167 0.000001 NO Maximum Displacement 0.181040 0.000006 NO RMS Displacement 0.038387 0.000004 NO Predicted change in Energy=-2.150283D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.903998 8.107044 6.735162 2 9 0 -1.934332 10.851725 2.915941 3 9 0 2.379191 9.430675 -0.057292 4 8 0 1.148679 8.382351 4.454195 5 7 0 1.107322 11.244954 4.996045 6 7 0 2.281078 11.001724 5.636040 7 7 0 2.478181 12.789966 4.242036 8 7 0 -0.470735 7.321162 6.513116 9 7 0 3.616486 4.030288 12.056510 10 6 0 3.058938 11.957954 5.146529 11 6 0 1.250008 12.303570 4.171195 12 6 0 -0.032826 10.371642 5.165215 13 6 0 0.001243 9.159744 4.199677 14 6 0 -1.293149 8.305484 4.396311 15 6 0 -1.284033 7.077908 3.485756 16 6 0 -1.431632 7.885098 5.829638 17 6 0 -2.151629 7.392044 8.097545 18 6 0 -0.855301 7.036855 7.806475 19 6 0 2.853579 4.542159 11.333478 20 6 0 0.093720 6.400586 8.721261 21 6 0 -0.205647 6.238273 10.083469 22 6 0 0.692367 5.630141 10.942278 23 6 0 1.925332 5.168167 10.453525 24 6 0 2.237427 5.328215 9.095003 25 6 0 1.329691 5.937061 8.244568 26 6 0 0.106636 9.644129 2.762931 27 6 0 1.207996 9.301830 1.976738 28 6 0 1.304838 9.777238 0.677736 29 6 0 0.339846 10.594922 0.109273 30 6 0 -0.761682 10.945679 0.882606 31 6 0 -0.856170 10.469568 2.180115 32 1 0 4.087428 12.059552 5.464974 33 1 0 0.438841 12.680262 3.562111 34 1 0 0.999873 7.942619 5.310432 35 1 0 -2.150787 8.935333 4.140905 36 1 0 -2.699797 7.260158 9.019235 37 1 0 -1.148474 6.600803 10.481096 38 1 0 0.451662 5.511940 11.993349 39 1 0 3.189456 4.972003 8.715942 40 1 0 1.569143 6.055003 7.193402 41 1 0 1.984574 8.669539 2.387768 42 1 0 0.451778 10.947364 -0.909420 43 1 0 -1.545673 11.585475 0.493909 44 1 0 -0.940731 10.960156 5.015093 45 1 0 -0.018053 10.015257 6.197888 46 1 0 -0.403127 6.463934 3.687552 47 1 0 -2.175944 6.468632 3.648008 48 1 0 -1.260951 7.376826 2.434638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.802080 0.000000 3 F 8.706406 5.428257 0.000000 4 O 4.658626 4.238985 4.792354 0.000000 5 N 5.381607 3.705823 5.517742 2.913728 0.000000 6 N 6.039226 5.019076 5.906933 3.088721 1.358844 7 N 7.557332 4.998558 5.457001 4.608649 2.198828 8 N 2.566648 5.248492 7.466083 2.826267 4.493097 9 N 9.351652 12.684384 13.320634 9.100864 10.401802 10 C 7.273917 5.579607 5.824856 4.112585 2.083223 11 C 6.437430 3.718002 5.235330 3.932723 1.349594 12 C 3.979543 2.984199 5.829050 2.420492 1.446109 13 C 3.997159 2.873540 4.883629 1.409158 2.491128 14 C 2.846829 3.014291 5.881047 2.443723 3.842191 15 C 3.773863 3.871598 5.613191 2.925327 5.036252 16 C 1.742726 4.188462 7.181026 2.965993 4.292995 17 C 1.712709 6.234231 9.549121 5.014653 5.923258 18 C 2.547582 6.295623 8.833524 4.130869 5.427569 19 C 8.185512 11.558099 12.404527 8.060912 9.388287 20 C 3.980314 7.591270 9.563881 4.821637 6.194556 21 C 4.688770 8.697457 10.941109 6.174140 7.257591 22 C 6.063721 9.929077 11.759251 7.062443 8.188773 23 C 6.766509 10.198775 11.351310 6.850265 8.208567 24 C 6.302776 9.278661 10.030692 5.661292 7.286041 25 C 4.991117 7.949971 9.067948 4.514326 6.227044 26 C 5.215857 2.376395 3.628185 2.353361 2.924178 27 C 6.401453 3.627465 2.350655 2.643246 3.591947 28 C 7.562820 4.081213 1.347074 4.028863 4.565194 29 C 7.785528 3.621493 2.354176 4.942471 4.989199 30 C 6.848341 2.349125 3.611610 4.793368 4.528038 31 C 5.524813 1.360117 4.068519 3.680670 3.519373 32 H 8.131158 6.649662 6.350157 4.814532 3.124819 33 H 6.492853 3.064806 5.236874 4.446540 2.136151 34 H 4.158978 4.775568 5.738405 0.973987 3.319007 35 H 2.825519 2.284720 6.196041 3.360122 4.084225 36 H 2.444566 7.122885 10.624999 6.075334 6.823402 37 H 4.402573 8.713179 11.467791 6.691365 7.532765 38 H 6.756001 10.798408 12.817559 8.097157 9.069708 39 H 7.133172 9.719277 9.874508 5.827326 7.584380 40 H 4.942655 7.319806 8.038900 3.618922 5.654843 41 H 6.566152 4.516495 2.591018 2.247513 3.769011 42 H 8.818633 4.509552 2.596418 5.986094 5.949187 43 H 7.273085 2.560407 4.511268 5.762238 5.236752 44 H 3.866949 2.324961 6.252223 3.365311 2.067848 45 H 3.501231 3.891398 6.724269 2.658592 2.055006 46 H 4.271076 4.710911 5.528716 2.583828 5.181869 47 H 3.570010 4.450371 6.576641 3.919870 5.950656 48 H 4.661257 3.572117 4.866071 3.300910 5.208833 6 7 8 9 10 6 N 0.000000 7 N 2.275940 0.000000 8 N 4.678491 6.615264 0.000000 9 N 9.571137 11.793799 7.633115 0.000000 10 C 1.326297 1.359275 5.985482 10.531220 0.000000 11 C 2.214425 1.322879 5.768010 11.671572 2.083976 12 C 2.443938 3.606342 3.363634 10.050880 3.475017 13 C 3.263997 4.394943 2.992515 10.055403 4.251589 14 C 4.645615 5.861510 2.475100 10.052884 5.730971 15 C 5.721021 6.881411 3.144128 10.332517 6.740506 16 C 4.851295 6.470305 1.307092 8.894774 6.100822 17 C 6.223961 8.089354 2.311026 7.761827 7.530341 18 C 5.501623 7.544243 1.378948 6.862881 6.827430 19 C 8.632180 10.883739 6.481497 1.169109 9.659945 20 C 5.955971 8.159245 2.458042 5.399267 7.242622 21 C 6.975234 9.178777 3.740366 4.834955 8.230775 22 C 7.715832 9.967219 4.881580 3.514473 8.901269 23 C 7.573975 9.847845 5.089533 2.593132 8.691978 24 C 6.644926 8.904323 4.239353 3.515244 7.760076 25 C 5.775843 8.018827 2.855730 4.836954 6.988512 26 C 3.850457 4.208119 4.448980 11.410735 4.444256 27 C 4.175121 4.348797 5.226845 11.627200 4.530845 28 C 5.199730 4.812223 6.575457 12.955603 5.272807 29 C 5.871884 5.144941 7.237662 14.020245 5.884323 30 C 5.644171 5.018354 6.702569 13.850889 5.814024 31 C 4.697758 4.555618 5.369909 12.610002 5.132541 32 H 2.100277 2.149129 6.657912 10.399001 1.081444 33 H 3.242299 2.152496 6.185120 12.532928 3.145952 34 H 3.332512 5.179154 1.998836 8.225726 4.515477 35 H 5.113397 6.024597 3.324983 10.953434 6.106452 36 H 7.089037 8.956107 3.354560 7.717029 8.380345 37 H 7.389486 9.507062 4.089390 5.638645 8.652109 38 H 8.596504 10.824014 5.844403 3.495053 9.758481 39 H 6.831433 9.035612 4.875242 3.496939 7.846098 40 H 5.234718 7.409226 2.495406 5.651628 6.422929 41 H 4.009772 4.545313 4.986498 10.847597 4.424782 42 H 6.796495 5.834295 8.312306 15.032520 6.670314 43 H 6.436327 5.629445 7.454577 14.745253 6.556527 44 H 3.281365 3.954084 3.963237 10.879929 4.124346 45 H 2.564136 4.213733 2.749989 9.129797 3.787783 46 H 5.620774 6.973383 2.953511 9.597884 6.655732 47 H 6.660799 7.872294 3.441423 10.497651 7.731896 48 H 5.994567 6.822747 4.154699 11.294650 6.855839 11 12 13 14 15 11 C 0.000000 12 C 2.523109 0.000000 13 C 3.382878 1.549878 0.000000 14 C 4.743734 2.539416 1.563290 0.000000 15 C 5.847968 3.903177 2.548659 1.528443 0.000000 16 C 5.428123 2.929338 2.516868 1.500109 2.483369 17 C 7.149156 4.686778 4.790928 3.907748 4.703190 18 C 6.736903 4.332842 4.271922 3.664744 4.342132 19 C 10.682192 8.964467 8.963761 8.915282 9.226949 20 C 7.542235 5.332050 5.297756 4.925163 5.455958 21 C 8.594285 6.426805 6.572427 6.148153 6.737783 22 C 9.523296 7.508807 7.641885 7.345027 7.848688 23 C 9.530881 7.673119 7.664556 7.542627 7.905500 24 C 8.595025 6.784795 6.606462 6.588384 6.850238 25 C 7.558515 5.568157 5.339625 5.224730 5.547916 26 C 3.219182 2.513900 1.519860 2.533633 3.006980 27 C 3.718582 3.584763 2.533357 3.619774 3.665129 28 C 4.311567 4.720183 3.805880 4.769003 4.676924 29 C 4.499676 5.074573 4.348079 5.127074 5.138775 30 C 4.087246 4.381951 3.843772 4.427099 4.691364 31 C 3.429861 3.098113 2.555274 3.128215 3.659388 32 H 3.127996 4.462666 5.167859 6.647230 7.588589 33 H 1.082068 2.849936 3.604446 4.778531 5.861783 34 H 4.514235 2.643428 1.926767 2.495043 3.048507 35 H 4.786579 2.756439 2.164498 1.094297 2.151863 36 H 8.033707 5.625614 5.842275 4.943965 5.714630 37 H 8.836804 6.612298 6.879408 6.320718 7.012902 38 H 10.389884 8.394930 8.616883 8.280293 8.822927 39 H 8.841269 7.221278 6.935309 7.061519 7.197345 40 H 6.948393 5.031225 4.589130 4.591416 4.788903 41 H 4.114168 3.831614 2.730735 3.861379 3.797718 42 H 5.318752 6.121070 5.431523 6.178599 6.107643 43 H 4.674818 5.057983 4.691464 5.104003 5.416435 44 H 2.704859 1.092326 2.189453 2.748521 4.186715 45 H 3.309356 1.092539 2.173735 2.791930 4.193613 46 H 6.088359 4.194138 2.773658 2.164668 1.092557 47 H 6.786558 4.704080 3.505220 2.171017 1.092267 48 H 5.795977 4.234769 2.808433 2.170623 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.430000 0.000000 18 C 2.227007 1.375262 0.000000 19 C 7.735020 6.606452 5.693773 0.000000 20 C 3.590537 2.532509 1.463664 4.230159 0.000000 21 C 4.723363 3.010303 2.498897 3.714591 1.404129 22 C 5.977900 4.391482 3.769268 2.451036 2.425877 23 C 6.327026 5.207482 4.269753 1.424024 2.806136 24 C 5.537351 4.951577 3.760947 2.451183 2.425931 25 C 4.153509 3.776000 2.485088 3.716093 1.403465 26 C 3.855535 6.215284 5.758518 10.345533 6.783983 27 C 4.880533 7.238690 6.585828 10.625958 7.426130 28 C 6.132744 8.525836 7.936927 11.972864 8.807206 29 C 6.572964 8.959819 8.563593 12.997598 9.582242 30 C 5.855691 8.161839 7.951581 12.778729 9.101324 31 C 4.508842 6.794508 6.590860 11.518700 7.761797 32 H 6.929580 8.224469 7.425677 9.616284 7.653562 33 H 5.624406 7.432761 7.178960 11.508858 8.134510 34 H 2.486986 4.243005 3.239184 7.160756 3.851329 35 H 2.114709 4.246968 4.326535 9.801875 5.695824 36 H 3.488886 1.080461 2.218742 6.601759 2.937923 37 H 4.833804 2.704385 2.725746 4.580501 2.163366 38 H 6.868043 5.048684 4.643645 2.673033 3.409454 39 H 6.178295 5.896286 4.631501 2.673775 3.409466 40 H 3.770113 4.055773 2.686600 4.591154 2.151895 41 H 4.912461 7.165313 6.331898 9.890205 6.988319 42 H 7.638037 10.027136 9.641959 14.024402 10.656051 43 H 6.494289 8.704443 8.639454 13.654961 9.862048 44 H 3.218765 4.868183 4.815745 9.772894 5.966192 45 H 2.582905 3.878413 3.487036 8.035879 4.409734 46 H 2.768765 4.833910 4.183088 8.529920 5.058566 47 H 2.705528 4.544410 4.399980 9.384767 5.558228 48 H 3.437076 5.732543 5.397848 10.205588 6.504598 21 22 23 24 25 21 C 0.000000 22 C 1.383404 0.000000 23 C 2.413118 1.404458 0.000000 24 C 2.788168 2.427096 1.403068 0.000000 25 C 2.414446 2.788910 2.413603 1.384889 0.000000 26 C 8.080077 9.129999 9.082242 7.953774 6.729529 27 C 8.780823 9.701962 9.458206 8.216997 7.114926 28 C 10.162364 11.087576 10.825645 9.566291 8.485548 29 C 10.897823 11.921716 11.788426 10.586896 9.426478 30 C 10.350108 11.470231 11.497921 10.392017 9.146506 31 C 8.988328 10.128845 10.212292 9.155300 7.880304 32 H 8.581857 9.103000 8.777898 7.868323 7.267472 33 H 9.189270 10.209570 10.302077 9.375521 8.257710 34 H 5.209602 6.095884 5.916541 4.763363 3.569341 35 H 6.809682 8.078768 8.405680 7.537295 6.159823 36 H 2.897866 4.226325 5.274982 5.302294 4.311319 37 H 1.085567 2.131564 3.391384 3.873636 3.403515 38 H 2.146452 1.084740 2.158921 3.409269 3.873632 39 H 3.873021 3.409571 2.157704 1.084866 2.147616 40 H 3.396462 3.873411 3.397315 2.142641 1.084526 41 H 8.362531 9.169917 8.793153 7.497692 6.495953 42 H 11.977118 12.992055 12.833043 11.612574 10.472314 43 H 11.061098 12.232875 12.345998 11.289108 10.012243 44 H 6.965986 8.136804 8.446182 7.646248 6.388725 45 H 5.422042 6.499475 6.736577 5.953892 4.757836 46 H 6.402943 7.384197 7.271803 6.123962 4.903738 47 H 6.734263 7.882680 8.051505 7.102686 5.805205 48 H 7.804779 8.902038 8.906914 7.797173 6.522241 26 27 28 29 30 26 C 0.000000 27 C 1.395801 0.000000 28 C 2.408618 1.386650 0.000000 29 C 2.828479 2.431707 1.386711 0.000000 30 C 2.446147 2.789085 2.382798 1.390840 0.000000 31 C 1.395715 2.380284 2.721473 2.394693 1.385331 32 H 5.383494 5.297542 5.989107 6.698734 6.764072 33 H 3.157080 3.810355 4.182955 4.034914 3.410247 34 H 3.191045 3.606145 4.992064 5.875577 5.632681 35 H 2.738095 4.012401 4.964241 5.021110 4.072790 36 H 7.259526 8.308792 9.589233 9.987367 9.140245 37 H 8.390900 9.228900 10.593127 11.213510 10.543177 38 H 10.119024 10.736284 12.122862 12.925961 12.427644 39 H 8.171344 8.251693 9.552739 10.668282 10.614021 40 H 5.886410 6.155152 7.508581 8.503348 8.317308 41 H 2.148772 1.082502 2.147848 3.406431 3.871466 42 H 3.911996 3.407280 2.148481 1.083735 2.164219 43 H 3.412830 3.872532 3.380668 2.164328 1.084004 44 H 2.810897 4.074147 5.025389 5.083340 4.136390 45 H 3.457197 4.453120 5.681441 6.126609 5.447100 46 H 3.350884 3.684597 4.791046 5.515537 5.299276 47 H 4.009653 4.719238 5.646701 5.989834 5.448994 48 H 2.668096 3.164018 3.928353 4.280890 3.923620 31 32 33 34 35 31 C 0.000000 32 H 6.144713 0.000000 33 H 2.911037 4.161532 0.000000 34 H 4.430491 5.148400 5.081008 0.000000 35 H 2.806173 7.101354 4.589735 3.504274 0.000000 36 H 7.776428 9.040651 8.307152 5.282853 5.187073 37 H 9.162918 9.076017 9.346215 5.757746 6.830277 38 H 11.071949 9.935276 11.066651 7.132329 8.952834 39 H 9.450255 7.849108 9.671871 5.021586 8.071997 40 H 7.106586 6.736752 7.639235 2.726305 5.608202 41 H 3.369428 5.038192 4.455813 3.168597 4.499483 42 H 3.388842 7.422116 4.795591 6.929319 6.027222 43 H 2.136341 7.527819 3.814541 6.553556 4.548625 44 H 2.878355 5.166570 2.640670 3.599819 2.515621 45 H 4.129326 4.644489 3.776019 2.473779 3.153723 46 H 4.303802 7.391566 6.274343 2.605505 3.060664 47 H 4.461390 8.590086 6.740091 3.875836 2.515591 48 H 3.129486 7.727614 5.682158 3.701572 2.476308 36 37 38 39 40 36 H 0.000000 37 H 2.231231 0.000000 38 H 4.672614 2.456210 0.000000 39 H 6.325420 4.958466 4.304468 0.000000 40 H 4.796865 4.300264 4.958142 2.473141 0.000000 41 H 8.240512 8.921749 10.226800 7.427603 5.486574 42 H 11.050163 12.296230 14.000903 11.655359 9.530972 43 H 9.629203 11.169093 13.157291 11.565520 9.228835 44 H 5.728651 6.994591 8.962024 8.161660 5.924949 45 H 4.768891 5.593051 7.354446 6.485609 4.381079 46 H 5.859651 6.835680 8.403763 6.357453 4.043273 47 H 5.454449 6.911169 8.801380 7.530695 5.173644 48 H 6.740979 8.084575 9.888367 8.064990 5.692317 41 42 43 44 45 41 H 0.000000 42 H 4.290618 0.000000 43 H 4.955000 2.523158 0.000000 44 H 4.550513 6.085976 4.604138 0.000000 45 H 4.509821 7.183550 6.110203 1.772899 0.000000 46 H 3.500749 6.477975 6.142878 4.718834 4.366002 47 H 4.872587 6.908988 6.043812 4.854736 4.872057 48 H 3.493814 5.183138 4.643299 4.427363 4.761110 46 47 48 46 H 0.000000 47 H 1.773265 0.000000 48 H 1.771730 1.770394 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): 0.2384504 0.0706654 0.0647397 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 3122.7933838068 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-28393.chk" B after Tr= 0.040358 -0.011365 0.009995 Rot= 0.999999 0.000284 0.000303 -0.001057 Ang= 0.13 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 3.33D-15 for 1339. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3586 3340. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1339. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3129 1500. Error on total polarization charges = 0.00905 SCF Done: E(RM06L) = -1795.28677400 A.U. after 10 cycles NFock= 10 Conv=0.98D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000080811 -0.000073958 0.000058049 2 9 0.000116736 0.000064031 -0.000118027 3 9 0.000169395 -0.000063652 -0.000102005 4 8 0.000044058 -0.000219033 -0.000017950 5 7 0.000119049 0.000244509 0.000050279 6 7 0.000043886 -0.000040845 0.000033474 7 7 0.000063934 0.000137755 -0.000135559 8 7 0.000065678 0.000028838 -0.000057052 9 7 0.000031413 -0.000159162 0.000073501 10 6 -0.000062423 -0.000096742 0.000026290 11 6 -0.000109957 -0.000085871 0.000016411 12 6 -0.000104124 -0.000134970 0.000034973 13 6 -0.000011008 0.000130912 -0.000036890 14 6 -0.000208448 -0.000114870 -0.000036186 15 6 0.000051610 0.000038722 0.000020020 16 6 0.000247649 0.000094728 -0.000006107 17 6 -0.000074548 0.000060162 -0.000026776 18 6 0.000002044 -0.000003216 -0.000039607 19 6 -0.000023873 0.000305847 -0.000126516 20 6 -0.000003089 -0.000003423 -0.000021648 21 6 -0.000067304 0.000059368 0.000059828 22 6 0.000014365 -0.000048137 0.000108016 23 6 -0.000086141 -0.000080427 0.000013478 24 6 0.000130181 -0.000063126 -0.000054714 25 6 0.000014025 0.000013116 -0.000004921 26 6 -0.000027106 0.000007925 0.000076662 27 6 0.000026527 0.000045111 -0.000013280 28 6 -0.000187180 0.000069021 0.000170168 29 6 0.000000125 0.000025555 0.000017782 30 6 -0.000037015 0.000003806 -0.000029139 31 6 -0.000110684 -0.000144597 -0.000047951 32 1 -0.000029028 0.000003033 -0.000011295 33 1 -0.000029907 0.000056140 0.000138064 34 1 0.000002131 0.000038879 0.000063176 35 1 0.000032872 -0.000060138 0.000042706 36 1 -0.000006843 -0.000005581 -0.000009404 37 1 0.000043368 -0.000026637 -0.000000433 38 1 -0.000021868 0.000006423 -0.000025001 39 1 -0.000025679 0.000001886 -0.000018671 40 1 0.000023434 0.000001287 -0.000008303 41 1 0.000027418 -0.000033070 -0.000017998 42 1 -0.000019501 0.000006557 -0.000001154 43 1 0.000025212 -0.000001354 -0.000013409 44 1 0.000130319 -0.000051719 0.000011357 45 1 -0.000063761 0.000049832 -0.000029645 46 1 -0.000017274 -0.000029850 -0.000001803 47 1 -0.000006577 0.000029608 -0.000003862 48 1 -0.000011281 0.000017328 0.000001073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000305847 RMS 0.000078914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000315327 RMS 0.000063710 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 1 2 3 4 5 6 7 8 9 10 11 DE= -1.48D-05 DEPred=-2.15D-05 R= 6.88D-01 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 7.1352D-01 3.3946D-01 Trust test= 6.88D-01 RLast= 1.13D-01 DXMaxT set to 4.24D-01 ITU= 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00005 0.00374 0.00477 0.00598 0.00839 Eigenvalues --- 0.00889 0.01207 0.01308 0.01495 0.01622 Eigenvalues --- 0.01709 0.01801 0.01831 0.01968 0.02041 Eigenvalues --- 0.02053 0.02122 0.02133 0.02139 0.02156 Eigenvalues --- 0.02174 0.02175 0.02194 0.02204 0.02209 Eigenvalues --- 0.02217 0.02230 0.02236 0.02245 0.02257 Eigenvalues --- 0.02259 0.02289 0.02425 0.02473 0.02518 Eigenvalues --- 0.02801 0.03169 0.04378 0.04546 0.05031 Eigenvalues --- 0.05423 0.05457 0.05590 0.05641 0.05948 Eigenvalues --- 0.07058 0.07682 0.08518 0.09635 0.12603 Eigenvalues --- 0.15732 0.15900 0.15985 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16010 0.16024 0.16130 0.16184 0.17888 Eigenvalues --- 0.18634 0.19092 0.20196 0.22025 0.22163 Eigenvalues --- 0.22454 0.22877 0.23412 0.23503 0.23775 Eigenvalues --- 0.23801 0.24557 0.24896 0.24980 0.24991 Eigenvalues --- 0.25000 0.25058 0.25178 0.25960 0.26533 Eigenvalues --- 0.28284 0.29457 0.29541 0.29854 0.30259 Eigenvalues --- 0.31116 0.33581 0.34383 0.34417 0.34494 Eigenvalues --- 0.34553 0.34655 0.34845 0.35237 0.35304 Eigenvalues --- 0.35395 0.35440 0.35484 0.35529 0.35639 Eigenvalues --- 0.35712 0.35824 0.35945 0.36436 0.37233 Eigenvalues --- 0.38326 0.40307 0.41446 0.41886 0.42276 Eigenvalues --- 0.43146 0.43791 0.45095 0.45271 0.46188 Eigenvalues --- 0.46674 0.46705 0.46949 0.47229 0.47468 Eigenvalues --- 0.47699 0.48109 0.49114 0.50609 0.51763 Eigenvalues --- 0.53088 0.53524 0.54661 0.58219 0.60564 Eigenvalues --- 0.63701 0.71729 1.22320 Eigenvalue 1 is 5.09D-05 Eigenvector: D30 D16 D15 D31 D32 1 -0.27007 -0.26624 -0.26541 -0.26186 -0.25897 D14 D33 D34 D19 D36 1 -0.25215 -0.24338 -0.23517 -0.23375 -0.23361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.98978533D-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 DidBck=T Rises=F RFO-DIIS coefs: 0.35309 1.80293 -2.00000 0.28802 -0.53753 RFO-DIIS coefs: 0.46165 0.63184 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.06588534 RMS(Int)= 0.00207772 Iteration 2 RMS(Cart)= 0.00334487 RMS(Int)= 0.00001162 Iteration 3 RMS(Cart)= 0.00000859 RMS(Int)= 0.00001101 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29327 0.00008 0.00050 0.00053 0.00102 3.29430 R2 3.23655 -0.00008 -0.00024 0.00011 -0.00014 3.23641 R3 2.57025 -0.00014 -0.00035 0.00148 0.00113 2.57137 R4 2.54560 0.00021 0.00015 -0.00071 -0.00056 2.54504 R5 2.66292 0.00015 0.00032 -0.00095 -0.00062 2.66230 R6 1.84057 0.00004 -0.00007 -0.00102 -0.00108 1.83948 R7 2.56784 -0.00001 -0.00010 -0.00027 -0.00037 2.56748 R8 2.55036 -0.00007 0.00004 0.00006 0.00010 2.55046 R9 2.73275 0.00013 0.00037 -0.00101 -0.00065 2.73210 R10 2.50634 -0.00000 -0.00010 0.00017 0.00007 2.50641 R11 2.56866 0.00010 0.00021 0.00075 0.00096 2.56962 R12 2.49988 0.00004 -0.00002 0.00005 0.00003 2.49991 R13 2.47005 -0.00005 -0.00006 0.00046 0.00040 2.47045 R14 2.60583 0.00000 0.00006 -0.00015 -0.00010 2.60574 R15 2.20930 0.00013 0.00015 0.00028 0.00043 2.20973 R16 2.04363 -0.00003 -0.00015 0.00001 -0.00013 2.04350 R17 2.04481 -0.00004 -0.00019 -0.00042 -0.00061 2.04420 R18 2.92885 0.00013 0.00067 0.00149 0.00216 2.93101 R19 2.06420 -0.00014 -0.00040 -0.00067 -0.00108 2.06312 R20 2.06460 -0.00005 -0.00028 0.00007 -0.00021 2.06439 R21 2.95419 0.00000 0.00020 0.00403 0.00423 2.95842 R22 2.87212 0.00007 0.00040 -0.00077 -0.00037 2.87175 R23 2.88834 -0.00006 -0.00001 -0.00124 -0.00125 2.88709 R24 2.83480 -0.00012 0.00006 0.00007 0.00013 2.83493 R25 2.06792 -0.00007 -0.00031 0.00020 -0.00011 2.06781 R26 2.06463 -0.00000 0.00005 -0.00024 -0.00019 2.06444 R27 2.06409 -0.00001 -0.00019 -0.00022 -0.00041 2.06367 R28 2.06554 0.00000 0.00006 -0.00007 -0.00001 2.06553 R29 2.59887 0.00007 0.00005 -0.00004 0.00001 2.59888 R30 2.04177 -0.00000 0.00001 -0.00004 -0.00003 2.04175 R31 2.76592 -0.00000 -0.00002 0.00041 0.00039 2.76631 R32 2.69102 -0.00009 -0.00045 -0.00057 -0.00101 2.69000 R33 2.65342 0.00007 0.00033 0.00021 0.00054 2.65395 R34 2.65217 0.00005 0.00043 0.00066 0.00109 2.65325 R35 2.61425 0.00001 -0.00013 0.00005 -0.00008 2.61417 R36 2.05143 -0.00004 -0.00019 -0.00022 -0.00041 2.05101 R37 2.65404 0.00003 0.00035 0.00045 0.00080 2.65484 R38 2.04986 -0.00002 -0.00003 -0.00014 -0.00017 2.04969 R39 2.65141 0.00005 0.00026 0.00028 0.00054 2.65195 R40 2.61706 -0.00001 -0.00015 -0.00010 -0.00024 2.61682 R41 2.05010 -0.00002 0.00002 -0.00003 -0.00000 2.05010 R42 2.04946 0.00001 0.00000 -0.00010 -0.00009 2.04936 R43 2.63768 0.00004 0.00014 0.00011 0.00026 2.63794 R44 2.63752 0.00008 0.00005 -0.00141 -0.00135 2.63617 R45 2.62039 -0.00005 0.00003 0.00020 0.00022 2.62061 R46 2.04563 0.00003 0.00008 0.00017 0.00025 2.04588 R47 2.62050 -0.00002 0.00012 0.00069 0.00080 2.62131 R48 2.62831 -0.00006 -0.00019 -0.00049 -0.00068 2.62763 R49 2.04796 0.00000 0.00003 0.00018 0.00021 2.04817 R50 2.61790 0.00002 0.00008 -0.00009 -0.00001 2.61789 R51 2.04847 -0.00002 -0.00007 -0.00013 -0.00020 2.04827 A1 1.55981 -0.00003 0.00003 -0.00008 -0.00005 1.55977 A2 1.85818 -0.00004 0.00000 -0.00035 -0.00035 1.85783 A3 1.91446 0.00007 0.00033 0.00029 0.00062 1.91508 A4 2.11512 0.00008 -0.00131 0.00503 0.00369 2.11881 A5 2.25049 -0.00015 0.00096 -0.00633 -0.00538 2.24511 A6 1.77595 -0.00008 -0.00044 0.00018 -0.00025 1.77570 A7 1.77955 -0.00010 -0.00033 0.00020 -0.00013 1.77942 A8 1.95452 -0.00007 -0.00032 -0.00044 -0.00075 1.95377 A9 2.02231 0.00008 0.00046 -0.00045 0.00001 2.02232 A10 2.11393 -0.00003 -0.00034 0.00040 0.00007 2.11400 A11 2.14691 -0.00004 -0.00012 0.00004 -0.00008 2.14683 A12 1.93246 0.00003 -0.00004 -0.00022 -0.00025 1.93221 A13 2.13867 -0.00004 0.00008 -0.00429 -0.00421 2.13446 A14 2.21195 0.00001 -0.00008 0.00450 0.00442 2.21637 A15 1.96276 0.00023 0.00019 0.00081 0.00100 1.96376 A16 1.89006 -0.00016 0.00105 -0.00762 -0.00657 1.88349 A17 1.87225 0.00000 -0.00090 0.00986 0.00896 1.88120 A18 1.93257 0.00003 0.00063 -0.00054 0.00008 1.93265 A19 1.91079 -0.00012 -0.00033 -0.00126 -0.00159 1.90920 A20 1.89324 0.00001 -0.00072 -0.00104 -0.00176 1.89148 A21 1.91426 0.00001 0.00006 0.00205 0.00211 1.91636 A22 1.92840 -0.00002 -0.00043 -0.00276 -0.00318 1.92522 A23 1.86512 -0.00008 -0.00014 0.00018 0.00003 1.86515 A24 1.90787 -0.00012 -0.00017 -0.00060 -0.00077 1.90710 A25 1.91902 0.00018 0.00033 0.00285 0.00318 1.92220 A26 1.92887 0.00003 0.00035 -0.00164 -0.00130 1.92758 A27 1.93801 0.00006 -0.00017 -0.00122 -0.00137 1.93663 A28 1.92811 -0.00018 -0.00051 -0.00606 -0.00656 1.92155 A29 1.88078 0.00006 0.00072 0.00058 0.00129 1.88208 A30 1.92271 0.00010 0.00066 0.00419 0.00485 1.92756 A31 1.90488 -0.00006 -0.00039 0.00093 0.00053 1.90541 A32 1.88804 0.00002 -0.00033 0.00164 0.00131 1.88935 A33 1.92422 0.00005 0.00021 0.00118 0.00139 1.92562 A34 1.93333 -0.00004 -0.00037 -0.00051 -0.00088 1.93245 A35 1.93197 -0.00003 0.00005 -0.00107 -0.00102 1.93095 A36 1.89387 -0.00000 0.00005 0.00014 0.00018 1.89405 A37 1.89049 0.00001 0.00024 0.00013 0.00037 1.89085 A38 1.88877 0.00001 -0.00017 0.00015 -0.00002 1.88874 A39 1.98705 0.00006 0.00006 0.00010 0.00015 1.98720 A40 2.13978 -0.00004 -0.00055 0.00180 0.00124 2.14101 A41 2.15635 -0.00002 0.00046 -0.00188 -0.00143 2.15492 A42 1.93215 -0.00000 -0.00016 -0.00013 -0.00029 1.93186 A43 2.10209 -0.00001 0.00008 0.00013 0.00021 2.10230 A44 2.24881 0.00001 0.00008 -0.00004 0.00004 2.24885 A45 1.99121 0.00004 0.00039 0.00055 0.00094 1.99215 A46 2.08864 -0.00005 -0.00024 -0.00054 -0.00078 2.08785 A47 2.20330 0.00001 -0.00015 0.00001 -0.00014 2.20316 A48 2.11572 0.00002 -0.00012 0.00007 -0.00006 2.11566 A49 2.09705 -0.00005 -0.00019 -0.00036 -0.00055 2.09650 A50 2.07042 0.00003 0.00031 0.00029 0.00060 2.07102 A51 2.11143 -0.00002 -0.00017 -0.00011 -0.00027 2.11115 A52 2.09661 0.00003 0.00024 -0.00021 0.00003 2.09664 A53 2.07510 -0.00001 -0.00007 0.00031 0.00024 2.07534 A54 2.09258 -0.00004 -0.00032 -0.00042 -0.00074 2.09184 A55 2.10062 -0.00001 -0.00020 -0.00008 -0.00027 2.10035 A56 2.08997 0.00005 0.00051 0.00050 0.00101 2.09098 A57 2.09649 -0.00003 -0.00031 -0.00047 -0.00078 2.09571 A58 2.09840 -0.00005 -0.00034 -0.00031 -0.00064 2.09776 A59 2.08829 0.00008 0.00065 0.00077 0.00142 2.08972 A60 2.09317 -0.00006 -0.00045 -0.00055 -0.00100 2.09216 A61 2.08985 0.00005 0.00052 0.00021 0.00073 2.09059 A62 2.10016 0.00000 -0.00007 0.00034 0.00027 2.10044 A63 2.11047 0.00000 -0.00002 0.00002 -0.00000 2.11047 A64 2.08028 0.00002 0.00022 -0.00067 -0.00045 2.07983 A65 2.09242 -0.00002 -0.00019 0.00065 0.00046 2.09287 A66 2.10483 -0.00022 -0.00015 0.00142 0.00127 2.10610 A67 2.13576 0.00032 0.00044 -0.00103 -0.00059 2.13517 A68 2.04221 -0.00009 -0.00029 -0.00026 -0.00056 2.04165 A69 2.09287 0.00004 0.00022 -0.00000 0.00022 2.09310 A70 2.08913 0.00001 0.00005 0.00017 0.00022 2.08934 A71 2.10117 -0.00005 -0.00027 -0.00016 -0.00043 2.10074 A72 2.06992 -0.00004 -0.00005 0.00024 0.00019 2.07010 A73 2.07490 0.00000 0.00018 0.00029 0.00047 2.07537 A74 2.13837 0.00003 -0.00013 -0.00053 -0.00066 2.13771 A75 2.06225 -0.00001 0.00003 0.00053 0.00056 2.06281 A76 2.10044 0.00003 0.00003 -0.00069 -0.00067 2.09977 A77 2.12050 -0.00001 -0.00006 0.00016 0.00010 2.12060 A78 2.08073 0.00001 0.00001 -0.00091 -0.00089 2.07983 A79 2.12030 -0.00003 -0.00010 0.00041 0.00031 2.12061 A80 2.08215 0.00002 0.00009 0.00049 0.00058 2.08273 A81 2.07955 0.00010 0.00009 -0.00187 -0.00179 2.07776 A82 2.05354 -0.00012 -0.00027 0.00068 0.00041 2.05394 A83 2.14994 0.00003 0.00015 0.00116 0.00131 2.15125 A84 3.14142 -0.00004 0.00007 0.00504 0.00512 3.14654 A85 3.13915 0.00021 0.00348 -0.00221 0.00127 3.14041 D1 -0.00075 0.00002 0.00009 -0.00048 -0.00039 -0.00113 D2 3.13937 -0.00001 0.00101 0.00987 0.01085 -3.13297 D3 0.00495 -0.00002 0.00006 0.00012 0.00018 0.00513 D4 -3.12049 0.00000 0.00000 0.00244 0.00244 -3.11804 D5 1.23981 -0.00014 -0.00243 -0.01344 -0.01587 1.22394 D6 -0.86454 0.00001 -0.00199 -0.01226 -0.01425 -0.87879 D7 -2.96382 0.00003 -0.00208 -0.00882 -0.01090 -2.97472 D8 0.00755 -0.00004 0.00055 0.00014 0.00070 0.00825 D9 3.07160 -0.00005 0.00096 -0.01274 -0.01190 3.05970 D10 -0.00942 0.00004 -0.00059 -0.00012 -0.00071 -0.01013 D11 -3.13653 0.00009 0.00122 0.00036 0.00160 -3.13494 D12 -3.06570 0.00004 -0.00077 0.01335 0.01251 -3.05319 D13 0.09037 0.00009 0.00104 0.01383 0.01481 0.10518 D14 -1.49057 0.00013 -0.00360 0.07793 0.07434 -1.41624 D15 2.65137 0.00005 -0.00525 0.08343 0.07818 2.72955 D16 0.61123 0.00012 -0.00443 0.08338 0.07895 0.69018 D17 1.55710 0.00013 -0.00325 0.06281 0.05956 1.61666 D18 -0.58414 0.00005 -0.00490 0.06832 0.06341 -0.52073 D19 -2.62428 0.00012 -0.00408 0.06826 0.06417 -2.56011 D20 -0.00362 0.00003 -0.00037 -0.00011 -0.00050 -0.00411 D21 3.12956 0.00001 0.00017 -0.00127 -0.00110 3.12846 D22 -0.00173 -0.00001 0.00004 0.00004 0.00010 -0.00164 D23 -3.13473 0.00001 -0.00051 0.00122 0.00071 -3.13402 D24 0.00659 -0.00002 0.00033 0.00005 0.00036 0.00695 D25 3.13295 -0.00007 -0.00157 -0.00055 -0.00216 3.13078 D26 -0.00370 -0.00001 -0.00022 0.00070 0.00048 -0.00322 D27 3.13938 0.00001 -0.00106 -0.00977 -0.01086 3.12852 D28 0.00771 -0.00001 0.00027 -0.00061 -0.00034 0.00737 D29 3.14070 -0.00002 0.00015 0.00232 0.00247 -3.14002 D30 1.07190 0.00010 -0.00459 0.07690 0.07232 1.14422 D31 -3.09452 0.00001 -0.00518 0.07441 0.06923 -3.02529 D32 -0.97418 0.00008 -0.00465 0.07380 0.06915 -0.90503 D33 -3.09416 0.00008 -0.00266 0.06729 0.06463 -3.02953 D34 -0.97740 -0.00001 -0.00326 0.06479 0.06154 -0.91586 D35 1.14295 0.00006 -0.00273 0.06418 0.06145 1.20441 D36 -1.00753 0.00004 -0.00336 0.06486 0.06150 -0.94604 D37 1.10923 -0.00005 -0.00395 0.06236 0.05840 1.16763 D38 -3.05361 0.00002 -0.00343 0.06175 0.05832 -2.99529 D39 -1.00865 -0.00002 0.00132 0.00983 0.01114 -0.99751 D40 1.12999 0.00002 0.00170 0.01013 0.01183 1.14183 D41 -3.09397 -0.00002 0.00145 0.00905 0.01050 -3.08347 D42 -3.11682 0.00005 0.00162 0.00942 0.01103 -3.10579 D43 -0.97817 0.00009 0.00200 0.00971 0.01172 -0.96645 D44 1.08105 0.00006 0.00175 0.00864 0.01039 1.09143 D45 1.05199 -0.00011 0.00109 0.00731 0.00840 1.06039 D46 -3.09255 -0.00007 0.00148 0.00761 0.00909 -3.08346 D47 -1.03333 -0.00010 0.00122 0.00653 0.00776 -1.02557 D48 -0.00791 -0.00005 -0.00124 0.01318 0.01194 0.00403 D49 -3.11900 -0.00007 -0.00168 0.00835 0.00666 -3.11234 D50 2.06855 0.00002 -0.00106 0.01729 0.01623 2.08478 D51 -1.04254 0.00000 -0.00150 0.01246 0.01095 -1.03159 D52 -2.10689 -0.00000 -0.00084 0.01734 0.01650 -2.09039 D53 1.06521 -0.00002 -0.00129 0.01251 0.01122 1.07643 D54 1.01563 -0.00005 0.00074 0.00483 0.00557 1.02121 D55 3.11216 -0.00004 0.00070 0.00545 0.00614 3.11830 D56 -1.07581 -0.00007 0.00027 0.00460 0.00487 -1.07094 D57 -1.12613 0.00007 0.00104 0.01046 0.01150 -1.11464 D58 0.97040 0.00008 0.00099 0.01107 0.01206 0.98246 D59 3.06561 0.00005 0.00057 0.01022 0.01079 3.07640 D60 3.08649 0.00002 0.00128 0.00539 0.00666 3.09315 D61 -1.10017 0.00003 0.00123 0.00600 0.00723 -1.09294 D62 0.99505 -0.00000 0.00081 0.00515 0.00596 1.00100 D63 2.26818 0.00002 0.00446 -0.02740 -0.02294 2.24525 D64 -0.87503 0.00000 0.00541 -0.01604 -0.01062 -0.88564 D65 -1.86743 0.00004 0.00437 -0.03019 -0.02584 -1.89327 D66 1.27254 0.00002 0.00532 -0.01883 -0.01352 1.25902 D67 0.21342 0.00004 0.00408 -0.02564 -0.02156 0.19186 D68 -2.92979 0.00001 0.00503 -0.01427 -0.00924 -2.93903 D69 -0.00817 0.00002 -0.00020 0.00024 0.00004 -0.00813 D70 -3.14049 0.00003 -0.00006 -0.00292 -0.00298 3.13972 D71 3.11554 -0.00001 -0.00014 -0.00233 -0.00247 3.11307 D72 -0.01678 0.00000 0.00000 -0.00548 -0.00548 -0.02226 D73 3.01013 -0.00000 -0.00157 0.00047 -0.00109 3.00904 D74 -0.13271 -0.00001 -0.00137 0.00302 0.00165 -0.13106 D75 -0.14121 -0.00001 -0.00171 0.00379 0.00209 -0.13912 D76 2.99914 -0.00002 -0.00152 0.00634 0.00482 3.00396 D77 3.13591 -0.00002 -0.00013 0.00369 0.00355 3.13947 D78 -0.01682 -0.00001 0.00005 0.00371 0.00375 -0.01307 D79 -0.00445 -0.00001 -0.00032 0.00118 0.00086 -0.00359 D80 3.12600 0.00000 -0.00014 0.00120 0.00105 3.12706 D81 -3.13737 0.00002 0.00009 -0.00426 -0.00417 -3.14154 D82 -0.00201 0.00001 0.00015 -0.00318 -0.00303 -0.00504 D83 0.00301 0.00001 0.00028 -0.00178 -0.00150 0.00151 D84 3.13837 0.00000 0.00034 -0.00070 -0.00036 3.13801 D85 0.00266 0.00000 0.00022 0.00032 0.00055 0.00321 D86 3.13920 0.00000 0.00011 -0.00021 -0.00010 3.13910 D87 -3.12793 -0.00001 0.00004 0.00031 0.00035 -3.12757 D88 0.00861 -0.00000 -0.00007 -0.00022 -0.00029 0.00832 D89 3.14097 -0.00001 -0.00017 -0.00130 -0.00147 3.13950 D90 0.00062 -0.00000 -0.00008 -0.00125 -0.00133 -0.00071 D91 0.00440 -0.00001 -0.00006 -0.00077 -0.00083 0.00357 D92 -3.13595 -0.00000 0.00004 -0.00072 -0.00068 -3.13663 D93 3.14080 0.00001 0.00013 0.00070 0.00084 -3.14155 D94 0.00112 0.00001 0.00013 0.00027 0.00039 0.00152 D95 -0.00204 0.00001 0.00004 0.00065 0.00069 -0.00134 D96 3.14148 0.00001 0.00003 0.00021 0.00025 -3.14146 D97 0.00019 -0.00001 -0.00014 0.00088 0.00074 0.00093 D98 -3.13513 -0.00000 -0.00020 -0.00021 -0.00041 -3.13554 D99 3.13985 -0.00001 -0.00014 0.00132 0.00118 3.14104 D100 0.00454 -0.00000 -0.00020 0.00023 0.00003 0.00457 D101 -3.11538 -0.00001 0.00042 -0.00707 -0.00665 -3.12203 D102 0.02118 -0.00000 0.00062 -0.00524 -0.00462 0.01656 D103 -0.00270 0.00001 0.00085 -0.00250 -0.00165 -0.00435 D104 3.13386 0.00002 0.00106 -0.00068 0.00038 3.13424 D105 -0.00704 0.00005 0.00113 0.00909 0.01021 0.00318 D106 3.11500 0.00000 -0.00079 0.00712 0.00632 3.12132 D107 -3.11916 0.00004 0.00070 0.00439 0.00509 -3.11407 D108 0.00287 -0.00001 -0.00122 0.00242 0.00120 0.00407 D109 3.14129 0.00000 -0.00012 0.00063 0.00051 -3.14139 D110 0.00068 -0.00001 -0.00003 0.00029 0.00026 0.00093 D111 0.00476 -0.00001 -0.00032 -0.00121 -0.00154 0.00323 D112 -3.13585 -0.00001 -0.00024 -0.00155 -0.00179 -3.13764 D113 -3.13925 -0.00001 -0.00040 0.00181 0.00141 -3.13785 D114 -0.00022 -0.00001 -0.00015 -0.00012 -0.00027 -0.00049 D115 0.00135 -0.00000 -0.00049 0.00215 0.00167 0.00302 D116 3.14039 0.00000 -0.00024 0.00022 -0.00002 3.14037 D117 -0.00123 0.00000 0.00014 -0.00224 -0.00210 -0.00333 D118 3.13684 -0.00001 -0.00011 -0.00286 -0.00297 3.13386 D119 -3.14023 -0.00000 -0.00010 -0.00029 -0.00039 -3.14063 D120 -0.00217 -0.00002 -0.00036 -0.00091 -0.00127 -0.00343 D121 3.12140 -0.00005 -0.00116 -0.00200 -0.00316 3.11823 D122 -0.00091 0.00000 0.00073 -0.00003 0.00070 -0.00021 D123 -0.01675 -0.00003 -0.00091 -0.00140 -0.00231 -0.01906 D124 -3.13906 0.00002 0.00098 0.00057 0.00155 -3.13750 Item Value Threshold Converged? Maximum Force 0.000315 0.000002 NO RMS Force 0.000064 0.000001 NO Maximum Displacement 0.501315 0.000006 NO RMS Displacement 0.067010 0.000004 NO Predicted change in Energy=-6.542405D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890108 8.136112 6.739647 2 9 0 -1.875307 10.888006 2.953723 3 9 0 2.394189 9.399990 -0.049570 4 8 0 1.161414 8.350832 4.463275 5 7 0 1.090598 11.261175 4.979722 6 7 0 2.327484 11.015873 5.485559 7 7 0 2.343173 12.883893 4.184672 8 7 0 -0.473632 7.299013 6.512661 9 7 0 3.589356 4.000249 12.064402 10 6 0 3.030483 12.019632 4.978188 11 6 0 1.125552 12.367218 4.207068 12 6 0 -0.006330 10.344092 5.194088 13 6 0 0.023452 9.142894 4.213319 14 6 0 -1.279657 8.294636 4.395653 15 6 0 -1.267286 7.070492 3.481633 16 6 0 -1.426398 7.876825 5.828985 17 6 0 -2.146129 7.416572 8.104155 18 6 0 -0.858693 7.032957 7.809696 19 6 0 2.826898 4.516964 11.343976 20 6 0 0.082904 6.387680 8.726171 21 6 0 -0.213143 6.243397 10.091423 22 6 0 0.679552 5.630467 10.952294 23 6 0 1.903728 5.146174 10.461837 24 6 0 2.212579 5.286930 9.100146 25 6 0 1.309663 5.900150 8.247935 26 6 0 0.137627 9.639303 2.781563 27 6 0 1.229485 9.281531 1.988791 28 6 0 1.329827 9.762215 0.691872 29 6 0 0.376977 10.600802 0.132412 30 6 0 -0.713437 10.968945 0.912736 31 6 0 -0.810566 10.486417 2.207673 32 1 0 4.082825 12.133137 5.199690 33 1 0 0.246396 12.750989 3.707089 34 1 0 1.009859 7.913094 5.319400 35 1 0 -2.131961 8.929340 4.134714 36 1 0 -2.693059 7.301039 9.028754 37 1 0 -1.148659 6.623656 10.489161 38 1 0 0.441622 5.526434 12.005399 39 1 0 3.157617 4.913141 8.720520 40 1 0 1.545234 6.004232 7.194481 41 1 0 1.995450 8.631463 2.392285 42 1 0 0.491299 10.956736 -0.884919 43 1 0 -1.485779 11.627308 0.532103 44 1 0 -0.937622 10.904409 5.090773 45 1 0 0.062099 9.976103 6.220392 46 1 0 -0.395062 6.447654 3.693196 47 1 0 -2.166888 6.469175 3.628955 48 1 0 -1.226986 7.373667 2.432261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.789150 0.000000 3 F 8.695668 5.427942 0.000000 4 O 4.652183 4.235289 4.794396 0.000000 5 N 5.358113 3.611167 5.518799 2.956658 0.000000 6 N 6.090076 4.908157 5.766558 3.083380 1.358651 7 N 7.513757 4.826425 5.483520 4.692847 2.198696 8 N 2.567414 5.245151 7.463335 2.824833 4.527189 9 N 9.351034 12.661288 13.316679 9.088433 10.447848 10 C 7.296428 5.426400 5.704888 4.149536 2.082886 11 C 6.359382 3.572688 5.341615 4.024710 1.349648 12 C 3.947164 2.967853 5.843780 2.422974 1.445767 13 C 3.985571 2.870068 4.884539 1.408828 2.492647 14 C 2.848331 3.026472 5.871879 2.442654 3.841823 15 C 3.792592 3.901511 5.594850 2.915728 5.036438 16 C 1.743268 4.187585 7.174561 2.964223 4.302364 17 C 1.712636 6.217005 9.541052 5.006864 5.917723 18 C 2.547274 6.282944 8.829051 4.125065 5.448515 19 C 8.184267 11.536778 12.403389 8.050865 9.434131 20 C 3.980213 7.576852 9.561887 4.815541 6.229148 21 C 4.688594 8.676517 10.936270 6.164961 7.280612 22 C 6.063590 9.906875 11.755437 7.052656 8.218603 23 C 6.765744 10.179465 11.350118 6.841316 8.252756 24 C 6.302953 9.266142 10.033322 5.656237 7.343591 25 C 4.991246 7.940493 9.070483 4.511261 6.282499 26 C 5.205112 2.375037 3.628313 2.352967 2.893187 27 C 6.391687 3.626512 2.350635 2.644599 3.589422 28 C 7.551665 4.081208 1.346778 4.030366 4.548601 29 C 7.772007 3.621473 2.354615 4.943084 4.943861 30 C 6.834891 2.349920 3.611785 4.793319 4.458736 31 C 5.512460 1.360712 4.067668 3.679289 3.449483 32 H 8.183487 6.487994 6.154374 4.835575 3.124440 33 H 6.350681 2.922309 5.473089 4.557462 2.133500 34 H 4.156511 4.771867 5.740476 0.973413 3.366236 35 H 2.826601 2.301517 6.181891 3.359902 4.066495 36 H 2.444624 7.102186 10.616103 6.066516 6.811269 37 H 4.402162 8.688817 11.459697 6.680635 7.541536 38 H 6.755663 10.772532 12.811683 8.085726 9.092225 39 H 7.133469 9.710062 9.880745 5.824662 7.652690 40 H 4.942069 7.316788 8.045382 3.621234 5.722525 41 H 6.558476 4.515524 2.590807 2.250193 3.798549 42 H 8.804762 4.510069 2.596586 5.986900 5.903039 43 H 7.259076 2.561745 4.511478 5.761686 5.152969 44 H 3.767552 2.333775 6.307723 3.364589 2.062351 45 H 3.517203 3.905924 6.714386 2.633906 2.061185 46 H 4.284508 4.738636 5.523088 2.576378 5.199262 47 H 3.602517 4.479623 6.551690 3.913350 5.949710 48 H 4.679836 3.611484 4.835119 3.283949 5.193599 6 7 8 9 10 6 N 0.000000 7 N 2.276412 0.000000 8 N 4.766156 6.674190 0.000000 9 N 9.700128 11.939943 7.629649 0.000000 10 C 1.326335 1.359783 6.075992 10.716216 0.000000 11 C 2.214794 1.322896 5.793087 11.739429 2.084275 12 C 2.446004 3.604119 3.351047 10.018709 3.475094 13 C 3.230358 4.401931 2.988973 10.040018 4.231180 14 C 4.648064 5.850700 2.474402 10.047824 5.726452 15 C 5.701239 6.879339 3.141534 10.328469 6.723427 16 C 4.905425 6.479518 1.307303 8.891909 6.144143 17 C 6.310723 8.087507 2.311692 7.762127 7.599812 18 C 5.605083 7.591192 1.378898 6.861850 6.928929 19 C 8.763919 11.022482 6.478804 1.169338 9.841480 20 C 6.079464 8.242258 2.457619 5.398038 7.379329 21 C 7.102485 9.247737 3.740283 4.835634 8.368463 22 C 7.848788 10.058853 4.881007 3.515871 9.057497 23 C 7.706898 9.973374 5.087489 2.592817 8.864784 24 C 6.774897 9.049463 4.237840 3.512531 7.936547 25 C 5.902314 8.145607 2.854494 4.834465 7.148463 26 C 3.741927 4.166595 4.446537 11.396687 4.342781 27 C 4.054742 4.363394 5.224594 11.618041 4.435909 28 C 5.054347 4.792848 6.572778 12.947594 5.134264 29 C 5.712526 5.049677 7.234150 14.009249 5.704009 30 C 5.491823 4.869852 6.699632 13.836055 5.625725 31 C 4.568613 4.427470 5.367121 12.593046 4.977968 32 H 2.100290 2.149485 6.771554 10.654185 1.081374 33 H 3.241067 2.154582 6.173631 12.553705 3.146700 34 H 3.375053 5.270121 2.000428 8.213356 4.589445 35 H 5.105395 5.972253 3.326057 10.950314 6.075540 36 H 7.180534 8.944105 3.355083 7.718750 8.451694 37 H 7.510738 9.546206 4.089539 5.640251 8.772264 38 H 8.729188 10.904672 5.843791 3.498707 9.911888 39 H 6.956827 9.207069 4.873705 3.493038 8.032648 40 H 5.352464 7.551516 2.493423 5.648939 6.580498 41 H 3.919694 4.627820 4.984906 10.841519 4.386100 42 H 6.630089 5.730980 8.308683 15.022503 6.477131 43 H 6.281047 5.438854 7.451553 14.728304 6.349662 44 H 3.290775 3.937384 3.903323 10.807056 4.123380 45 H 2.598668 4.219325 2.745768 9.072201 3.811875 46 H 5.611903 7.011751 2.946246 9.588663 6.665771 47 H 6.657238 7.861175 3.445505 10.506508 7.722737 48 H 5.934859 6.795555 4.150033 11.285178 6.796527 11 12 13 14 15 11 C 0.000000 12 C 2.519604 0.000000 13 C 3.407482 1.551023 0.000000 14 C 4.733553 2.541482 1.565529 0.000000 15 C 5.857238 3.903712 2.548768 1.527780 0.000000 16 C 5.413566 2.916692 2.513040 1.500180 2.487077 17 C 7.099301 4.649474 4.777643 3.908293 4.718034 18 C 6.735763 4.304828 4.261917 3.663978 4.347469 19 C 10.745069 8.933293 8.950128 8.911441 9.224927 20 C 7.567317 5.304411 5.287776 4.924068 5.458427 21 C 8.597611 6.390803 6.558594 6.147099 6.744229 22 C 9.543627 7.472994 7.627673 7.343422 7.853319 23 C 9.584945 7.643026 7.652004 7.539585 7.904528 24 C 8.674925 6.764299 6.598622 6.585914 6.845308 25 C 7.627940 5.550355 5.333652 5.222855 5.543284 26 C 3.232582 2.517485 1.519666 2.534189 3.010426 27 C 3.801713 3.595859 2.534218 3.614241 3.653920 28 C 4.379997 4.732214 3.806674 4.762477 4.666169 29 C 4.503711 5.082655 4.347905 5.122310 5.136533 30 C 4.023640 4.384110 3.843348 4.427556 4.701480 31 C 3.359100 3.096083 2.554067 3.132285 3.674249 32 H 3.128187 4.463395 5.137410 6.643552 7.563450 33 H 1.081747 2.840455 3.650250 4.760467 5.883036 34 H 4.592373 2.637821 1.925830 2.498153 3.045119 35 H 4.736627 2.764436 2.167393 1.094240 2.151626 36 H 7.968476 5.584205 5.827544 4.944751 5.732061 37 H 8.810519 6.571482 6.863425 6.319824 7.022762 38 H 10.396059 8.354906 8.600590 8.278525 8.829442 39 H 8.947838 7.207047 6.930271 7.058923 7.188871 40 H 7.041900 5.024272 4.588501 4.589052 4.778328 41 H 4.243351 3.845818 2.732490 3.853993 3.777400 42 H 5.321661 6.130032 5.431477 6.173128 6.104285 43 H 4.568576 5.056630 4.690570 5.106487 5.432498 44 H 2.679074 1.091757 2.190097 2.722333 4.170962 45 H 3.301793 1.092428 2.173493 2.820871 4.208401 46 H 6.133317 4.193569 2.776689 2.165017 1.092456 47 H 6.779475 4.704533 3.505402 2.169633 1.092049 48 H 5.798269 4.235695 2.804626 2.169300 1.093033 16 17 18 19 20 16 C 0.000000 17 C 2.430276 0.000000 18 C 2.226571 1.375267 0.000000 19 C 7.732678 6.605692 5.692533 0.000000 20 C 3.590158 2.532610 1.463870 4.228709 0.000000 21 C 4.723182 3.010318 2.499283 3.713665 1.404412 22 C 5.977411 4.391645 3.769496 2.450387 2.425898 23 C 6.325307 5.207179 4.269048 1.423488 2.805222 24 C 5.536263 4.952345 3.761194 2.450511 2.426319 25 C 4.152661 3.776601 2.485372 3.714926 1.404042 26 C 3.852179 6.203714 5.750463 10.333705 6.776018 27 C 4.875859 7.229835 6.580236 10.619430 7.421679 28 C 6.127104 8.516235 7.931072 11.967506 8.802970 29 C 6.566823 8.947294 8.555530 12.989009 9.575468 30 C 5.851413 8.147912 7.942365 12.766080 9.092411 31 C 4.505899 6.780573 6.581137 11.503806 7.751694 32 H 6.990260 8.335573 7.565882 9.865885 7.838732 33 H 5.572984 7.315351 7.123798 11.523029 8.106147 34 H 2.489245 4.238120 3.235383 7.150583 3.846067 35 H 2.115695 4.247956 4.327006 9.799633 5.696240 36 H 3.489194 1.080446 2.218754 6.601609 2.937984 37 H 4.833716 2.704056 2.726012 4.579728 2.163461 38 H 6.867453 5.048641 4.643743 2.673210 3.409363 39 H 6.177183 5.897186 4.631843 2.673733 3.410009 40 H 3.768525 4.055660 2.686192 4.590526 2.152096 41 H 4.908098 7.159197 6.328483 9.887021 6.986452 42 H 7.631509 10.014601 9.634047 14.016831 10.649701 43 H 6.490501 8.689207 8.629291 13.640115 9.851762 44 H 3.154381 4.765077 4.731481 9.699155 5.887142 45 H 2.603034 3.869887 3.469273 7.981066 4.376773 46 H 2.769076 4.843717 4.183671 8.523087 5.055975 47 H 2.714763 4.574429 4.416766 9.395242 5.572236 48 H 3.439574 5.746046 5.400790 10.198695 6.503944 21 22 23 24 25 21 C 0.000000 22 C 1.383361 0.000000 23 C 2.412933 1.404882 0.000000 24 C 2.789550 2.428712 1.403354 0.000000 25 C 2.415617 2.789862 2.413038 1.384760 0.000000 26 C 8.067793 9.117308 9.071600 7.948149 6.725783 27 C 8.772917 9.694178 9.452422 8.215515 7.114566 28 C 10.154527 11.080184 10.820786 9.565904 8.485873 29 C 10.886557 11.910736 11.780532 10.584277 9.424847 30 C 10.335831 11.455676 11.486494 10.386556 9.142798 31 C 8.972940 10.112819 10.198863 9.147692 7.874896 32 H 8.779147 9.325205 9.014228 8.098267 7.472105 33 H 9.127960 10.167716 10.305657 9.416109 8.287570 34 H 5.201522 6.086788 5.907580 4.757869 3.566251 35 H 6.810179 8.078773 8.404262 7.536425 6.159493 36 H 2.897905 4.226739 5.275189 5.303491 4.312070 37 H 1.085349 2.131495 3.391277 3.874806 3.404395 38 H 2.146172 1.084649 2.159846 3.410886 3.874493 39 H 3.874401 3.411184 2.158408 1.084865 2.147664 40 H 3.397258 3.874308 3.397115 2.142762 1.084477 41 H 8.358078 9.165769 8.790524 7.498563 6.497616 42 H 11.966282 12.981687 12.826007 11.610815 10.471285 43 H 11.044759 12.216020 12.332617 11.282269 10.007442 44 H 6.874329 8.049046 8.371312 7.586495 6.329342 45 H 5.384583 6.454200 6.686528 5.908121 4.720248 46 H 6.404071 7.383569 7.265864 6.114097 4.894026 47 H 6.755116 7.901705 8.062786 7.107135 5.809059 48 H 7.808210 8.903067 8.901527 7.787539 6.513670 26 27 28 29 30 26 C 0.000000 27 C 1.395937 0.000000 28 C 2.408995 1.386768 0.000000 29 C 2.828386 2.431746 1.387135 0.000000 30 C 2.446379 2.789302 2.383255 1.390481 0.000000 31 C 1.394999 2.379384 2.720919 2.393752 1.385327 32 H 5.256532 5.155878 5.789706 6.462094 6.537388 33 H 3.248234 3.994516 4.381567 4.173569 3.450416 34 H 3.190800 3.607466 4.993560 5.876151 5.632643 35 H 2.736073 4.003541 4.952860 5.010686 4.068580 36 H 7.246217 8.298781 9.578340 9.972886 9.123716 37 H 8.375902 9.218251 10.582076 11.198550 10.525155 38 H 10.103824 10.726318 12.113078 12.912056 12.409765 39 H 8.168731 8.253284 9.555812 10.669445 10.612225 40 H 5.888034 6.159512 7.513506 8.506827 8.319273 41 H 2.149136 1.082635 2.147804 3.406578 3.871815 42 H 3.912008 3.407263 2.148552 1.083846 2.164047 43 H 3.412869 3.872630 3.381084 2.164100 1.083898 44 H 2.844136 4.117327 5.079002 5.138647 4.184546 45 H 3.456109 4.444285 5.676040 6.128042 5.455127 46 H 3.361764 3.684428 4.792652 5.524841 5.317368 47 H 4.009810 4.704767 5.630061 5.980586 5.453283 48 H 2.667824 3.141792 3.907865 4.275091 3.936841 31 32 33 34 35 31 C 0.000000 32 H 5.967339 0.000000 33 H 2.914396 4.162666 0.000000 34 H 4.429310 5.221706 5.156322 0.000000 35 H 2.807857 7.072627 4.521553 3.508173 0.000000 36 H 7.759997 9.160977 8.164708 5.276886 5.188239 37 H 9.144303 9.257500 9.245912 5.748764 6.830964 38 H 11.052820 10.159949 11.004283 7.121911 8.952697 39 H 9.445902 8.085827 9.748927 5.017988 8.070881 40 H 7.106901 6.926906 7.705038 2.728793 5.607156 41 H 3.368777 4.949785 4.664590 3.171032 4.490024 42 H 3.388241 7.162782 4.936179 6.930096 6.015691 43 H 2.136604 7.283651 3.787298 6.552999 4.547019 44 H 2.916013 5.169770 2.593519 3.576719 2.498278 45 H 4.138101 4.675561 3.748420 2.442549 3.203071 46 H 4.323313 7.392274 6.335906 2.601126 3.061132 47 H 4.471899 8.579428 6.729876 3.877399 2.511857 48 H 3.148501 7.648876 5.719408 3.691887 2.477387 36 37 38 39 40 36 H 0.000000 37 H 2.230876 0.000000 38 H 4.672885 2.455985 0.000000 39 H 6.326727 4.959634 4.306180 0.000000 40 H 4.796810 4.300658 4.958949 2.473672 0.000000 41 H 8.233763 8.914938 10.220937 7.431226 5.492370 42 H 11.035632 12.281480 13.987528 11.657563 9.534925 43 H 9.610785 11.148686 13.136668 11.562497 9.230022 44 H 5.619032 6.892893 8.867749 8.114268 5.882338 45 H 4.757494 5.561225 7.308207 6.439446 4.350207 46 H 5.871731 6.839885 8.404844 6.344308 4.027452 47 H 5.488777 6.937080 8.823712 7.529650 5.168075 48 H 6.757837 8.092113 9.891485 8.051158 5.677966 41 42 43 44 45 41 H 0.000000 42 H 4.290621 0.000000 43 H 4.955231 2.523184 0.000000 44 H 4.588140 6.144384 4.648067 0.000000 45 H 4.494476 7.185493 6.122012 1.771224 0.000000 46 H 3.489404 6.486648 6.165305 4.702155 4.364135 47 H 4.850763 6.897769 6.054811 4.829006 4.897190 48 H 3.459443 5.176347 4.665944 4.429171 4.773295 46 47 48 46 H 0.000000 47 H 1.773121 0.000000 48 H 1.771879 1.770197 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): 0.2401287 0.0703043 0.0648157 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 3124.7687671619 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-28393.chk" B after Tr= -0.002266 -0.000610 0.003838 Rot= 1.000000 0.000222 0.000317 0.000316 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2417. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3222 384. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2417. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 1271 223. Error on total polarization charges = 0.00905 SCF Done: E(RM06L) = -1795.28682121 A.U. after 11 cycles NFock= 11 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 0.000116077 -0.000174716 -0.000165282 2 9 0.000081671 0.000118670 -0.000224527 3 9 0.000279430 -0.000106876 -0.000233490 4 8 0.000451075 0.000275815 -0.000418070 5 7 0.000232283 0.000229293 0.000482196 6 7 0.000062692 -0.000145158 0.000089507 7 7 0.000026173 0.000082728 -0.000052283 8 7 -0.000353532 0.000119630 0.000082334 9 7 -0.000387736 0.000127648 -0.000050776 10 6 -0.000440608 0.000121260 -0.000313555 11 6 0.000102334 -0.000382984 0.000256002 12 6 0.000067864 -0.000424787 -0.000451345 13 6 -0.000560894 0.000075486 -0.000116709 14 6 0.000629187 0.000307707 0.000183755 15 6 -0.000119381 -0.000056128 0.000166865 16 6 -0.000087120 0.000078860 -0.000048159 17 6 -0.000062457 -0.000026293 -0.000142488 18 6 0.000235486 -0.000196279 0.000201769 19 6 0.000796680 -0.000264597 0.000061827 20 6 0.000204052 -0.000046479 -0.000034724 21 6 0.000112994 -0.000023268 -0.000312885 22 6 0.000270142 -0.000040569 -0.000374057 23 6 -0.000427798 0.000076321 0.000205963 24 6 -0.000162320 0.000005847 0.000225581 25 6 -0.000423430 0.000222709 0.000151309 26 6 0.000095399 -0.000285947 -0.000084736 27 6 0.000166329 -0.000094127 0.000076162 28 6 -0.000708115 0.000310436 0.000443762 29 6 0.000504762 -0.000131299 -0.000245735 30 6 -0.000079420 -0.000083981 0.000228284 31 6 -0.000355943 0.000194112 0.000069102 32 1 0.000008329 0.000023283 -0.000021355 33 1 0.000005594 0.000251439 -0.000140313 34 1 -0.000126713 -0.000308800 0.000306252 35 1 0.000012858 0.000086039 0.000051762 36 1 0.000005949 0.000054593 0.000008388 37 1 -0.000070500 0.000049520 0.000047459 38 1 0.000067291 -0.000044046 0.000029015 39 1 -0.000032587 -0.000021874 0.000054125 40 1 0.000036079 0.000003707 -0.000043969 41 1 -0.000012814 0.000034665 0.000015871 42 1 -0.000047851 0.000002208 0.000051640 43 1 -0.000037101 0.000020144 -0.000034391 44 1 -0.000133716 0.000108789 -0.000080370 45 1 0.000170061 -0.000021309 0.000087261 46 1 0.000000043 0.000024711 -0.000001540 47 1 -0.000115961 -0.000115324 0.000006984 48 1 0.000005160 -0.000010777 0.000007578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000796680 RMS 0.000220724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000538169 RMS 0.000148469 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 4 5 6 7 8 9 10 11 12 DE= -4.72D-05 DEPred=-6.54D-05 R= 7.22D-01 TightC=F SS= 1.41D+00 RLast= 2.71D-01 DXNew= 7.1352D-01 8.1309D-01 Trust test= 7.22D-01 RLast= 2.71D-01 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00009 0.00347 0.00444 0.00602 0.00738 Eigenvalues --- 0.00876 0.01222 0.01362 0.01478 0.01641 Eigenvalues --- 0.01773 0.01803 0.01917 0.01963 0.02041 Eigenvalues --- 0.02059 0.02127 0.02132 0.02145 0.02158 Eigenvalues --- 0.02174 0.02182 0.02193 0.02206 0.02214 Eigenvalues --- 0.02220 0.02230 0.02236 0.02252 0.02256 Eigenvalues --- 0.02257 0.02329 0.02404 0.02456 0.02510 Eigenvalues --- 0.02572 0.02877 0.04364 0.04595 0.05110 Eigenvalues --- 0.05420 0.05522 0.05605 0.05626 0.05920 Eigenvalues --- 0.07141 0.07420 0.08183 0.09551 0.12593 Eigenvalues --- 0.15331 0.15934 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16013 0.16062 0.16084 0.16188 0.17059 Eigenvalues --- 0.18563 0.19156 0.20533 0.21806 0.22057 Eigenvalues --- 0.22462 0.22789 0.23430 0.23495 0.23680 Eigenvalues --- 0.23728 0.24539 0.24892 0.24942 0.25000 Eigenvalues --- 0.25002 0.25114 0.25168 0.25868 0.26458 Eigenvalues --- 0.28130 0.29427 0.29556 0.29877 0.30604 Eigenvalues --- 0.31208 0.33678 0.34148 0.34440 0.34479 Eigenvalues --- 0.34524 0.34603 0.34792 0.35174 0.35316 Eigenvalues --- 0.35393 0.35437 0.35483 0.35527 0.35657 Eigenvalues --- 0.35687 0.35786 0.35942 0.36478 0.37781 Eigenvalues --- 0.38169 0.40785 0.41429 0.41908 0.42283 Eigenvalues --- 0.43192 0.43874 0.44547 0.45178 0.46301 Eigenvalues --- 0.46667 0.46704 0.46959 0.47212 0.47536 Eigenvalues --- 0.47853 0.48310 0.49323 0.50331 0.51546 Eigenvalues --- 0.52976 0.53508 0.54817 0.58134 0.62604 Eigenvalues --- 0.63968 0.91971 1.22446 Eigenvalue 1 is 8.68D-05 Eigenvector: D30 D31 D32 D15 D16 1 0.27575 0.26874 0.26430 0.25311 0.25119 D33 D36 D34 D14 D35 1 0.24824 0.24153 0.24124 0.23833 0.23680 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.58130730D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24047 0.06961 1.83247 -2.00000 0.42776 RFO-DIIS coefs: -0.55724 0.48890 0.49803 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02862569 RMS(Int)= 0.00026684 Iteration 2 RMS(Cart)= 0.00043004 RMS(Int)= 0.00000802 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000802 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29430 -0.00021 -0.00065 0.00012 -0.00054 3.29376 R2 3.23641 -0.00003 0.00004 0.00029 0.00033 3.23674 R3 2.57137 -0.00015 -0.00100 0.00164 0.00064 2.57202 R4 2.54504 0.00038 0.00034 -0.00087 -0.00053 2.54451 R5 2.66230 0.00026 0.00060 -0.00095 -0.00035 2.66195 R6 1.83948 0.00043 0.00075 -0.00088 -0.00013 1.83936 R7 2.56748 -0.00010 0.00007 -0.00044 -0.00037 2.56710 R8 2.55046 -0.00001 0.00012 0.00032 0.00043 2.55090 R9 2.73210 0.00007 0.00048 -0.00140 -0.00092 2.73118 R10 2.50641 0.00012 -0.00007 0.00026 0.00020 2.50661 R11 2.56962 -0.00022 -0.00064 0.00039 -0.00024 2.56938 R12 2.49991 -0.00022 -0.00029 -0.00039 -0.00068 2.49923 R13 2.47045 -0.00008 -0.00034 0.00034 -0.00001 2.47044 R14 2.60574 0.00003 0.00004 -0.00024 -0.00020 2.60554 R15 2.20973 -0.00034 -0.00028 0.00006 -0.00022 2.20951 R16 2.04350 0.00001 -0.00002 0.00003 0.00001 2.04351 R17 2.04420 0.00015 0.00037 -0.00016 0.00021 2.04441 R18 2.93101 -0.00021 -0.00127 0.00087 -0.00040 2.93060 R19 2.06312 0.00018 0.00058 -0.00028 0.00030 2.06342 R20 2.06439 0.00010 0.00006 0.00034 0.00040 2.06479 R21 2.95842 -0.00022 -0.00318 0.00313 -0.00005 2.95837 R22 2.87175 -0.00007 0.00068 -0.00075 -0.00007 2.87168 R23 2.88709 0.00002 0.00095 -0.00111 -0.00015 2.88693 R24 2.83493 -0.00005 -0.00019 -0.00020 -0.00039 2.83454 R25 2.06781 0.00003 -0.00008 0.00050 0.00042 2.06823 R26 2.06444 -0.00001 0.00018 -0.00027 -0.00009 2.06435 R27 2.06367 0.00016 0.00019 -0.00001 0.00018 2.06385 R28 2.06553 -0.00001 0.00005 -0.00008 -0.00003 2.06550 R29 2.59888 0.00003 0.00008 -0.00000 0.00009 2.59896 R30 2.04175 -0.00000 0.00004 -0.00004 -0.00000 2.04175 R31 2.76631 -0.00007 -0.00033 0.00033 0.00000 2.76632 R32 2.69000 0.00033 0.00054 -0.00002 0.00052 2.69052 R33 2.65395 -0.00023 -0.00023 -0.00015 -0.00037 2.65358 R34 2.65325 -0.00043 -0.00059 0.00011 -0.00048 2.65278 R35 2.61417 0.00011 -0.00006 0.00013 0.00007 2.61424 R36 2.05101 0.00010 0.00022 0.00000 0.00023 2.05124 R37 2.65484 -0.00037 -0.00041 0.00002 -0.00039 2.65446 R38 2.04969 0.00002 0.00015 -0.00007 0.00008 2.04977 R39 2.65195 -0.00021 -0.00028 -0.00001 -0.00029 2.65167 R40 2.61682 0.00013 0.00007 0.00005 0.00012 2.61693 R41 2.05010 -0.00004 0.00005 -0.00003 0.00002 2.05011 R42 2.04936 0.00005 0.00010 -0.00004 0.00006 2.04942 R43 2.63794 -0.00011 -0.00013 0.00000 -0.00013 2.63781 R44 2.63617 0.00038 0.00108 -0.00113 -0.00006 2.63611 R45 2.62061 -0.00015 -0.00012 0.00016 0.00004 2.62065 R46 2.04588 -0.00002 -0.00016 0.00005 -0.00011 2.04577 R47 2.62131 -0.00030 -0.00054 0.00044 -0.00010 2.62121 R48 2.62763 0.00019 0.00040 -0.00025 0.00014 2.62777 R49 2.04817 -0.00005 -0.00015 0.00012 -0.00003 2.04815 R50 2.61789 -0.00005 0.00002 -0.00017 -0.00015 2.61773 R51 2.04827 0.00005 0.00012 -0.00003 0.00010 2.04837 A1 1.55977 0.00006 0.00005 -0.00019 -0.00014 1.55963 A2 1.85783 0.00001 0.00067 0.00026 0.00094 1.85876 A3 1.91508 0.00003 -0.00019 0.00029 0.00012 1.91520 A4 2.11881 0.00035 -0.00319 0.00506 0.00191 2.12072 A5 2.24511 -0.00039 0.00430 -0.00668 -0.00234 2.24278 A6 1.77570 -0.00026 -0.00025 -0.00023 -0.00049 1.77520 A7 1.77942 -0.00018 -0.00016 -0.00007 -0.00024 1.77918 A8 1.95377 0.00018 0.00033 -0.00019 0.00013 1.95390 A9 2.02232 0.00027 0.00044 0.00005 0.00049 2.02281 A10 2.11400 -0.00010 -0.00041 0.00019 -0.00023 2.11377 A11 2.14683 -0.00016 -0.00002 -0.00024 -0.00026 2.14657 A12 1.93221 0.00014 0.00017 -0.00006 0.00010 1.93231 A13 2.13446 0.00018 0.00332 -0.00353 -0.00021 2.13426 A14 2.21637 -0.00032 -0.00349 0.00361 0.00013 2.21650 A15 1.96376 0.00039 -0.00006 0.00069 0.00064 1.96440 A16 1.88349 -0.00022 0.00530 -0.00755 -0.00226 1.88123 A17 1.88120 -0.00010 -0.00718 0.00946 0.00227 1.88347 A18 1.93265 -0.00007 0.00039 -0.00080 -0.00041 1.93224 A19 1.90920 -0.00011 0.00045 -0.00119 -0.00070 1.90850 A20 1.89148 0.00011 0.00095 -0.00041 0.00052 1.89201 A21 1.91636 0.00003 -0.00172 0.00162 -0.00009 1.91627 A22 1.92522 0.00020 0.00218 -0.00215 0.00002 1.92524 A23 1.86515 -0.00024 -0.00014 0.00050 0.00037 1.86552 A24 1.90710 -0.00023 0.00018 -0.00067 -0.00050 1.90660 A25 1.92220 0.00015 -0.00154 0.00260 0.00106 1.92326 A26 1.92758 0.00009 0.00100 -0.00184 -0.00084 1.92674 A27 1.93663 0.00011 0.00096 -0.00079 0.00016 1.93679 A28 1.92155 0.00051 0.00441 -0.00491 -0.00050 1.92104 A29 1.88208 -0.00023 -0.00054 -0.00010 -0.00064 1.88144 A30 1.92756 -0.00045 -0.00340 0.00305 -0.00034 1.92722 A31 1.90541 0.00013 -0.00049 0.00116 0.00067 1.90608 A32 1.88935 -0.00007 -0.00097 0.00163 0.00066 1.89002 A33 1.92562 -0.00004 -0.00110 0.00074 -0.00036 1.92526 A34 1.93245 0.00006 0.00046 -0.00008 0.00038 1.93283 A35 1.93095 0.00001 0.00093 -0.00094 -0.00001 1.93095 A36 1.89405 -0.00001 -0.00011 0.00010 -0.00001 1.89404 A37 1.89085 -0.00000 -0.00019 -0.00014 -0.00034 1.89052 A38 1.88874 -0.00002 0.00000 0.00032 0.00032 1.88907 A39 1.98720 -0.00007 0.00000 0.00016 0.00018 1.98738 A40 2.14101 -0.00025 -0.00077 0.00184 0.00110 2.14211 A41 2.15492 0.00033 0.00077 -0.00209 -0.00129 2.15363 A42 1.93186 0.00004 0.00005 0.00004 0.00009 1.93194 A43 2.10230 -0.00004 -0.00013 0.00006 -0.00007 2.10223 A44 2.24885 0.00000 0.00011 -0.00012 -0.00001 2.24884 A45 1.99215 -0.00020 -0.00044 0.00018 -0.00026 1.99189 A46 2.08785 0.00012 0.00033 -0.00030 0.00003 2.08789 A47 2.20316 0.00007 0.00009 0.00014 0.00023 2.20339 A48 2.11566 0.00006 0.00004 0.00020 0.00025 2.11591 A49 2.09650 0.00006 0.00022 -0.00018 0.00004 2.09654 A50 2.07102 -0.00012 -0.00026 -0.00002 -0.00028 2.07074 A51 2.11115 0.00004 0.00009 0.00006 0.00015 2.11131 A52 2.09664 -0.00001 0.00016 -0.00037 -0.00021 2.09643 A53 2.07534 -0.00003 -0.00025 0.00031 0.00005 2.07539 A54 2.09184 0.00014 0.00042 -0.00004 0.00038 2.09223 A55 2.10035 0.00001 0.00011 0.00016 0.00027 2.10062 A56 2.09098 -0.00015 -0.00053 -0.00012 -0.00065 2.09033 A57 2.09571 0.00023 0.00046 -0.00009 0.00036 2.09607 A58 2.09776 0.00002 0.00031 0.00010 0.00041 2.09817 A59 2.08972 -0.00025 -0.00077 -0.00001 -0.00078 2.08894 A60 2.09216 0.00016 0.00056 0.00002 0.00058 2.09275 A61 2.09059 -0.00013 -0.00031 -0.00037 -0.00068 2.08991 A62 2.10044 -0.00003 -0.00025 0.00035 0.00009 2.10053 A63 2.11047 0.00003 -0.00005 -0.00001 -0.00006 2.11040 A64 2.07983 0.00001 0.00046 -0.00080 -0.00034 2.07949 A65 2.09287 -0.00004 -0.00041 0.00082 0.00041 2.09328 A66 2.10610 -0.00054 -0.00121 0.00115 -0.00005 2.10605 A67 2.13517 0.00051 0.00091 -0.00103 -0.00011 2.13506 A68 2.04165 0.00003 0.00022 -0.00005 0.00017 2.04182 A69 2.09310 -0.00003 0.00001 -0.00014 -0.00013 2.09297 A70 2.08934 -0.00000 -0.00022 0.00008 -0.00014 2.08920 A71 2.10074 0.00004 0.00021 0.00007 0.00027 2.10101 A72 2.07010 -0.00007 -0.00011 0.00029 0.00019 2.07029 A73 2.07537 -0.00013 -0.00026 0.00006 -0.00021 2.07516 A74 2.13771 0.00020 0.00037 -0.00035 0.00002 2.13774 A75 2.06281 -0.00009 -0.00039 0.00042 0.00003 2.06284 A76 2.09977 0.00009 0.00045 -0.00067 -0.00022 2.09955 A77 2.12060 -0.00000 -0.00006 0.00025 0.00019 2.12079 A78 2.07983 0.00007 0.00069 -0.00075 -0.00005 2.07978 A79 2.12061 -0.00005 -0.00025 0.00045 0.00020 2.12081 A80 2.08273 -0.00002 -0.00044 0.00029 -0.00014 2.08259 A81 2.07776 0.00036 0.00149 -0.00145 0.00004 2.07781 A82 2.05394 -0.00018 -0.00058 0.00059 0.00002 2.05396 A83 2.15125 -0.00018 -0.00089 0.00085 -0.00004 2.15121 A84 3.14654 -0.00050 -0.00545 0.00304 -0.00241 3.14413 A85 3.14041 0.00011 0.00278 -0.00729 -0.00451 3.13590 D1 -0.00113 0.00002 0.00047 -0.00075 -0.00027 -0.00140 D2 -3.13297 -0.00013 -0.00660 0.00801 0.00137 -3.13159 D3 0.00513 -0.00003 -0.00022 0.00044 0.00021 0.00534 D4 -3.11804 -0.00001 -0.00185 0.00199 0.00014 -3.11790 D5 1.22394 0.00002 0.01261 -0.01096 0.00165 1.22558 D6 -0.87879 0.00016 0.01210 -0.00980 0.00231 -0.87648 D7 -2.97472 0.00008 0.00974 -0.00666 0.00308 -2.97164 D8 0.00825 -0.00002 -0.00042 0.00176 0.00135 0.00960 D9 3.05970 -0.00011 0.01102 -0.01297 -0.00197 3.05773 D10 -0.01013 0.00001 0.00041 -0.00163 -0.00122 -0.01135 D11 -3.13494 0.00001 -0.00009 -0.00257 -0.00266 -3.13760 D12 -3.05319 0.00006 -0.01153 0.01364 0.00209 -3.05110 D13 0.10518 0.00005 -0.01203 0.01270 0.00065 0.10583 D14 -1.41624 0.00007 -0.05595 0.07621 0.02028 -1.39596 D15 2.72955 0.00007 -0.06010 0.08204 0.02195 2.75151 D16 0.69018 0.00010 -0.06015 0.08151 0.02133 0.71152 D17 1.61666 0.00000 -0.04254 0.05902 0.01649 1.63315 D18 -0.52073 -0.00001 -0.04669 0.06485 0.01817 -0.50257 D19 -2.56011 0.00003 -0.04675 0.06432 0.01755 -2.54256 D20 -0.00411 0.00002 0.00030 -0.00141 -0.00111 -0.00522 D21 3.12846 0.00001 0.00117 -0.00160 -0.00042 3.12803 D22 -0.00164 -0.00002 -0.00007 0.00049 0.00043 -0.00121 D23 -3.13402 -0.00000 -0.00096 0.00068 -0.00028 -3.13429 D24 0.00695 0.00000 -0.00021 0.00070 0.00049 0.00744 D25 3.13078 0.00001 0.00042 0.00161 0.00201 3.13280 D26 -0.00322 -0.00000 -0.00059 0.00083 0.00025 -0.00297 D27 3.12852 0.00014 0.00662 -0.00798 -0.00139 3.12713 D28 0.00737 -0.00002 0.00041 -0.00049 -0.00008 0.00729 D29 -3.14002 -0.00006 -0.00186 0.00212 0.00026 -3.13976 D30 1.14422 0.00002 -0.05396 0.08281 0.02884 1.17307 D31 -3.02529 0.00014 -0.05224 0.08074 0.02850 -2.99679 D32 -0.90503 0.00020 -0.05187 0.07968 0.02781 -0.87722 D33 -3.02953 -0.00005 -0.04692 0.07302 0.02610 -3.00343 D34 -0.91586 0.00008 -0.04520 0.07096 0.02575 -0.89010 D35 1.20441 0.00014 -0.04483 0.06989 0.02507 1.22947 D36 -0.94604 -0.00003 -0.04521 0.07127 0.02605 -0.91999 D37 1.16763 0.00009 -0.04349 0.06920 0.02571 1.19334 D38 -2.99529 0.00015 -0.04311 0.06814 0.02502 -2.97027 D39 -0.99751 0.00015 -0.00636 0.01054 0.00418 -0.99333 D40 1.14183 0.00000 -0.00698 0.01049 0.00352 1.14534 D41 -3.08347 0.00007 -0.00599 0.00965 0.00366 -3.07981 D42 -3.10579 0.00013 -0.00572 0.01032 0.00460 -3.10119 D43 -0.96645 -0.00001 -0.00633 0.01027 0.00393 -0.96252 D44 1.09143 0.00005 -0.00534 0.00942 0.00408 1.09551 D45 1.06039 0.00004 -0.00456 0.00869 0.00414 1.06453 D46 -3.08346 -0.00011 -0.00517 0.00864 0.00347 -3.07999 D47 -1.02557 -0.00004 -0.00418 0.00780 0.00361 -1.02196 D48 0.00403 0.00003 -0.00954 0.01050 0.00097 0.00500 D49 -3.11234 0.00009 -0.00638 0.00705 0.00068 -3.11166 D50 2.08478 0.00000 -0.01251 0.01418 0.00166 2.08644 D51 -1.03159 0.00006 -0.00936 0.01073 0.00137 -1.03022 D52 -2.09039 -0.00013 -0.01266 0.01384 0.00119 -2.08920 D53 1.07643 -0.00007 -0.00950 0.01039 0.00090 1.07733 D54 1.02121 0.00017 -0.00462 0.00374 -0.00088 1.02032 D55 3.11830 0.00017 -0.00518 0.00430 -0.00088 3.11743 D56 -1.07094 0.00019 -0.00426 0.00403 -0.00023 -1.07117 D57 -1.11464 -0.00024 -0.00854 0.00842 -0.00012 -1.11476 D58 0.98246 -0.00024 -0.00910 0.00898 -0.00012 0.98234 D59 3.07640 -0.00022 -0.00818 0.00871 0.00053 3.07694 D60 3.09315 0.00004 -0.00501 0.00386 -0.00115 3.09200 D61 -1.09294 0.00004 -0.00557 0.00443 -0.00114 -1.09408 D62 1.00100 0.00006 -0.00465 0.00416 -0.00049 1.00051 D63 2.24525 0.00004 0.01580 -0.02690 -0.01110 2.23415 D64 -0.88564 -0.00011 0.00800 -0.01732 -0.00931 -0.89496 D65 -1.89327 0.00022 0.01771 -0.02918 -0.01147 -1.90474 D66 1.25902 0.00006 0.00991 -0.01960 -0.00968 1.24935 D67 0.19186 0.00007 0.01453 -0.02496 -0.01044 0.18142 D68 -2.93903 -0.00008 0.00673 -0.01538 -0.00865 -2.94768 D69 -0.00813 0.00004 -0.00005 -0.00008 -0.00012 -0.00825 D70 3.13972 0.00007 0.00239 -0.00289 -0.00049 3.13923 D71 3.11307 0.00002 0.00174 -0.00179 -0.00005 3.11303 D72 -0.02226 0.00006 0.00419 -0.00461 -0.00042 -0.02268 D73 3.00904 0.00004 0.00019 0.00142 0.00161 3.01065 D74 -0.13106 -0.00001 -0.00181 0.00344 0.00163 -0.12943 D75 -0.13912 -0.00000 -0.00238 0.00438 0.00200 -0.13712 D76 3.00396 -0.00005 -0.00438 0.00640 0.00202 3.00598 D77 3.13947 -0.00006 -0.00303 0.00299 -0.00004 3.13943 D78 -0.01307 -0.00005 -0.00312 0.00278 -0.00034 -0.01340 D79 -0.00359 -0.00001 -0.00106 0.00100 -0.00006 -0.00365 D80 3.12706 -0.00000 -0.00115 0.00079 -0.00036 3.12670 D81 -3.14154 0.00007 0.00348 -0.00340 0.00008 -3.14146 D82 -0.00504 0.00004 0.00266 -0.00250 0.00015 -0.00488 D83 0.00151 0.00003 0.00153 -0.00143 0.00010 0.00161 D84 3.13801 -0.00001 0.00071 -0.00053 0.00017 3.13818 D85 0.00321 -0.00001 -0.00022 0.00009 -0.00014 0.00307 D86 3.13910 0.00001 0.00022 -0.00019 0.00002 3.13913 D87 -3.12757 -0.00002 -0.00014 0.00029 0.00016 -3.12741 D88 0.00832 -0.00000 0.00030 0.00001 0.00032 0.00864 D89 3.13950 0.00001 0.00113 -0.00073 0.00040 3.13990 D90 -0.00071 0.00002 0.00105 -0.00076 0.00030 -0.00041 D91 0.00357 -0.00000 0.00069 -0.00046 0.00024 0.00381 D92 -3.13663 -0.00000 0.00061 -0.00048 0.00013 -3.13650 D93 -3.14155 0.00000 -0.00066 0.00030 -0.00036 3.14127 D94 0.00152 0.00001 -0.00034 -0.00002 -0.00037 0.00115 D95 -0.00134 -0.00000 -0.00058 0.00033 -0.00026 -0.00160 D96 -3.14146 0.00001 -0.00026 0.00000 -0.00026 3.14146 D97 0.00093 -0.00002 -0.00072 0.00078 0.00006 0.00099 D98 -3.13554 0.00001 0.00011 -0.00012 -0.00001 -3.13555 D99 3.14104 -0.00003 -0.00104 0.00111 0.00007 3.14110 D100 0.00457 0.00000 -0.00021 0.00021 -0.00001 0.00456 D101 -3.12203 0.00005 0.00480 -0.00585 -0.00105 -3.12307 D102 0.01656 0.00002 0.00338 -0.00503 -0.00165 0.01491 D103 -0.00435 -0.00000 0.00183 -0.00260 -0.00078 -0.00513 D104 3.13424 -0.00003 0.00040 -0.00178 -0.00138 3.13286 D105 0.00318 -0.00001 -0.00599 0.00628 0.00030 0.00347 D106 3.12132 -0.00005 -0.00482 0.00621 0.00139 3.12271 D107 -3.11407 0.00006 -0.00292 0.00294 0.00002 -3.11405 D108 0.00407 0.00002 -0.00175 0.00287 0.00112 0.00519 D109 -3.14139 0.00001 -0.00036 0.00055 0.00019 -3.14120 D110 0.00093 -0.00000 -0.00019 0.00019 -0.00000 0.00093 D111 0.00323 0.00003 0.00107 -0.00027 0.00080 0.00402 D112 -3.13764 0.00002 0.00124 -0.00063 0.00061 -3.13703 D113 -3.13785 -0.00001 -0.00144 0.00174 0.00030 -3.13754 D114 -0.00049 -0.00000 0.00003 0.00005 0.00008 -0.00041 D115 0.00302 -0.00000 -0.00161 0.00211 0.00049 0.00351 D116 3.14037 0.00000 -0.00015 0.00041 0.00027 3.14064 D117 -0.00333 0.00002 0.00169 -0.00187 -0.00018 -0.00351 D118 3.13386 -0.00000 0.00213 -0.00221 -0.00008 3.13378 D119 -3.14063 0.00001 0.00021 -0.00016 0.00005 -3.14058 D120 -0.00343 -0.00001 0.00064 -0.00050 0.00015 -0.00329 D121 3.11823 -0.00006 0.00116 -0.00072 0.00044 3.11867 D122 -0.00021 -0.00002 -0.00002 -0.00062 -0.00065 -0.00086 D123 -0.01906 -0.00004 0.00074 -0.00039 0.00035 -0.01871 D124 -3.13750 -0.00000 -0.00045 -0.00029 -0.00074 -3.13824 Item Value Threshold Converged? Maximum Force 0.000538 0.000002 NO RMS Force 0.000148 0.000001 NO Maximum Displacement 0.200534 0.000006 NO RMS Displacement 0.028662 0.000004 NO Predicted change in Energy=-2.318827D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.878851 8.158299 6.746999 2 9 0 -1.858883 10.892324 2.962137 3 9 0 2.404157 9.392250 -0.044412 4 8 0 1.171249 8.346066 4.469568 5 7 0 1.083659 11.275367 4.966337 6 7 0 2.340785 11.040990 5.424700 7 7 0 2.284115 12.926720 4.150194 8 7 0 -0.472440 7.293917 6.516626 9 7 0 3.567658 3.965196 12.068493 10 6 0 3.010759 12.062239 4.907375 11 6 0 1.075930 12.391845 4.207662 12 6 0 0.007135 10.340314 5.202131 13 6 0 0.035348 9.140762 4.219640 14 6 0 -1.269742 8.295224 4.400216 15 6 0 -1.257006 7.068783 3.489424 16 6 0 -1.420306 7.880875 5.833941 17 6 0 -2.139904 7.432833 8.111322 18 6 0 -0.857366 7.034428 7.814918 19 6 0 2.809286 4.484835 11.346046 20 6 0 0.079323 6.380853 8.730545 21 6 0 -0.215710 6.240463 10.096218 22 6 0 0.672390 5.619584 10.956203 23 6 0 1.890915 5.122809 10.464747 24 6 0 2.198526 5.259881 9.102557 25 6 0 1.300393 5.881169 8.251037 26 6 0 0.150557 9.637688 2.788187 27 6 0 1.240986 9.276981 1.994898 28 6 0 1.341636 9.757215 0.697815 29 6 0 0.390551 10.598059 0.138871 30 6 0 -0.698181 10.969587 0.920074 31 6 0 -0.795433 10.487822 2.215198 32 1 0 4.068494 12.188354 5.093572 33 1 0 0.174602 12.768078 3.742396 34 1 0 1.018025 7.905779 5.324010 35 1 0 -2.119940 8.931567 4.135493 36 1 0 -2.686151 7.325039 9.037257 37 1 0 -1.146858 6.630402 10.495160 38 1 0 0.435370 5.518549 12.009848 39 1 0 3.139428 4.876647 8.722050 40 1 0 1.535165 5.982373 7.197094 41 1 0 2.005702 8.625541 2.398392 42 1 0 0.505154 10.953208 -0.878688 43 1 0 -1.469195 11.629923 0.540021 44 1 0 -0.934200 10.887063 5.117050 45 1 0 0.100531 9.971582 6.226423 46 1 0 -0.385994 6.445621 3.704747 47 1 0 -2.157666 6.468709 3.636056 48 1 0 -1.213361 7.369198 2.439410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.779164 0.000000 3 F 8.692300 5.427989 0.000000 4 O 4.650296 4.235265 4.794850 0.000000 5 N 5.346809 3.580795 5.513388 2.972415 0.000000 6 N 6.107616 4.870680 5.712578 3.089127 1.358453 7 N 7.492493 4.765992 5.486493 4.724707 2.198670 8 N 2.567302 5.244535 7.464920 2.828281 4.547174 9 N 9.351891 12.663260 13.324005 9.092769 10.490446 10 C 7.301538 5.372714 5.658357 4.169581 2.082392 11 C 6.325460 3.523212 5.370465 4.055368 1.349878 12 C 3.934046 2.967206 5.845576 2.422567 1.445278 13 C 3.980620 2.870086 4.884326 1.408643 2.492599 14 C 2.848749 3.026564 5.869899 2.442505 3.839302 15 C 3.798581 3.906373 5.593801 2.913513 5.035408 16 C 1.742984 4.184308 7.173967 2.965480 4.306409 17 C 1.712811 6.209763 9.539592 5.006006 5.920081 18 C 2.547535 6.279799 8.829832 4.126383 5.465122 19 C 8.185381 11.538528 12.409246 8.054701 9.475748 20 C 3.980522 7.575259 9.564164 4.817705 6.255735 21 C 4.689102 8.673807 10.937543 6.165744 7.304403 22 C 6.064139 9.905263 11.757788 7.054006 8.248365 23 C 6.766573 10.180248 11.354910 6.844668 8.290848 24 C 6.303113 9.267780 10.039214 5.660780 7.384939 25 C 4.991345 7.941358 9.075267 4.515740 6.319304 26 C 5.199818 2.375336 3.628025 2.353113 2.880453 27 C 6.388034 3.626854 2.350540 2.644893 3.584376 28 C 7.547296 4.081538 1.346495 4.030695 4.537799 29 C 7.765872 3.621791 2.354182 4.943268 4.923776 30 C 6.827278 2.350153 3.611471 4.793385 4.431783 31 C 5.504955 1.361053 4.067369 3.679285 3.423445 32 H 8.200046 6.430902 6.081702 4.852482 3.123935 33 H 6.292955 2.874425 5.541394 4.590890 2.133682 34 H 4.156237 4.772263 5.740289 0.973345 3.389154 35 H 2.827340 2.299888 6.176673 3.359515 4.055459 36 H 2.444737 7.093447 10.614204 6.065131 6.810944 37 H 4.402610 8.684319 11.459498 6.680185 7.557698 38 H 6.756472 10.770428 12.813543 8.086544 9.119884 39 H 7.133704 9.713293 9.888486 5.830454 7.699038 40 H 4.941737 7.318609 8.051200 3.627517 5.761590 41 H 6.556489 4.515653 2.591120 2.250375 3.803430 42 H 8.798529 4.510467 2.595923 5.987046 5.882412 43 H 7.250233 2.561748 4.511274 5.761684 5.122016 44 H 3.726199 2.344934 6.326119 3.362857 2.060400 45 H 3.526430 3.916967 6.705646 2.622075 2.062575 46 H 4.289860 4.742788 5.524831 2.573256 5.203647 47 H 3.612864 4.484619 6.550051 3.911634 5.948092 48 H 4.685281 3.619718 4.832034 3.280576 5.188431 6 7 8 9 10 6 N 0.000000 7 N 2.276742 0.000000 8 N 4.811143 6.702766 0.000000 9 N 9.783253 12.027296 7.630596 0.000000 10 C 1.326439 1.359655 6.120397 10.823762 0.000000 11 C 2.214915 1.322537 5.806689 11.790241 2.083699 12 C 2.446713 3.602875 3.352376 10.023291 3.474718 13 C 3.221502 4.404004 2.990791 10.043315 4.226236 14 C 4.650237 5.843215 2.473357 10.047489 5.724535 15 C 5.698054 6.876887 3.135312 10.320371 6.720045 16 C 4.929464 6.482152 1.307299 8.892804 6.162521 17 C 6.349276 8.089825 2.311448 7.762729 7.630596 18 C 5.656311 7.616969 1.378791 6.862501 6.978186 19 C 8.846750 11.105021 6.479503 1.169223 9.945557 20 C 6.144892 8.287889 2.457552 5.398683 7.449033 21 C 7.169644 9.290337 3.740207 4.835347 8.439624 22 C 7.922923 10.115022 4.880970 3.515219 9.141340 23 C 7.786483 10.046353 5.087909 2.592978 8.960699 24 C 6.853327 9.127631 4.237735 3.513901 8.033141 25 C 5.974475 8.211237 2.854290 4.835743 7.232638 26 C 3.703722 4.150284 4.447769 11.400781 4.306989 27 C 4.010589 4.365090 5.226318 11.623500 4.401395 28 C 4.998982 4.780476 6.573985 12.953570 5.081290 29 C 5.651512 5.009886 7.234491 14.014447 5.634531 30 C 5.434342 4.812290 6.699471 13.840019 5.554161 31 C 4.521367 4.379047 5.367274 12.596373 4.920742 32 H 2.100254 2.149221 6.826469 10.794474 1.081378 33 H 3.241192 2.154417 6.171017 12.582823 3.146294 34 H 3.404318 5.309489 2.004544 8.216865 4.628253 35 H 5.099979 5.946189 3.326552 10.951990 6.059783 36 H 7.220038 8.942358 3.354857 7.719265 8.482439 37 H 7.571426 9.574643 4.089477 5.639624 8.832551 38 H 8.802961 10.957783 5.843931 3.496795 9.994880 39 H 7.036296 9.297155 4.873671 3.494682 8.136401 40 H 5.420333 7.620268 2.492721 5.650713 6.662204 41 H 3.886543 4.652576 4.987410 10.847551 4.372188 42 H 6.565817 5.687627 8.308837 15.027998 6.402073 43 H 6.222771 5.366784 7.450790 14.731720 6.271417 44 H 3.293002 3.930975 3.883650 10.793587 4.121613 45 H 2.608665 4.220381 2.753616 9.067933 3.818398 46 H 5.613464 7.023713 2.938323 9.577897 6.673128 47 H 6.658908 7.854913 3.437824 10.495375 7.721168 48 H 5.918274 6.785659 4.144674 11.276728 6.779283 11 12 13 14 15 11 C 0.000000 12 C 2.517950 0.000000 13 C 3.413575 1.550809 0.000000 14 C 4.724570 2.540841 1.565504 0.000000 15 C 5.856060 3.903118 2.548822 1.527698 0.000000 16 C 5.406000 2.913007 2.512412 1.499974 2.486548 17 C 7.083216 4.639678 4.774299 3.908095 4.719532 18 C 6.741799 4.301500 4.261409 3.663311 4.344052 19 C 10.792676 8.937917 8.953102 8.910784 9.216183 20 C 7.588262 5.303984 5.288411 4.923062 5.452373 21 C 8.612951 6.388311 6.558119 6.146337 6.739446 22 C 9.569179 7.472429 7.627962 7.342472 7.847009 23 C 9.625705 7.646314 7.654309 7.538734 7.896288 24 C 8.722680 6.769514 6.601777 6.584391 6.835210 25 C 7.667344 5.554486 5.336427 5.221310 5.533867 26 C 3.233667 2.518210 1.519627 2.533397 3.012016 27 C 3.824389 3.597140 2.534087 3.612915 3.653725 28 C 4.396692 4.733896 3.806528 4.760724 4.666228 29 C 4.499163 5.084294 4.347707 5.120418 5.137746 30 C 3.997315 4.385142 3.843150 4.426092 4.704265 31 C 3.331248 3.096392 2.553929 3.131574 3.677842 32 H 3.127568 4.463370 5.130091 6.643339 7.559381 33 H 1.081857 2.837765 3.661225 4.746080 5.881790 34 H 4.623243 2.638885 1.926258 2.497787 3.040072 35 H 4.710872 2.765272 2.167051 1.094463 2.152214 36 H 7.946746 5.572599 5.823473 4.944656 5.734682 37 H 8.812925 6.565919 6.861608 6.319420 7.020303 38 H 10.417611 8.353311 8.600452 8.277912 8.824114 39 H 9.006437 7.214758 6.934672 7.057314 7.177358 40 H 7.087237 5.030547 4.592396 4.586862 4.766899 41 H 4.280535 3.846514 2.732159 3.852913 3.776123 42 H 5.316617 6.131886 5.431264 6.171058 6.105273 43 H 4.528773 5.057461 4.690327 5.105008 5.435806 44 H 2.670576 1.091917 2.189733 2.709994 4.163247 45 H 3.299163 1.092639 2.172944 2.832464 4.214298 46 H 6.143918 4.191103 2.776046 2.164652 1.092409 47 H 6.772475 4.704070 3.505674 2.169909 1.092144 48 H 5.796081 4.236717 2.804806 2.169208 1.093015 16 17 18 19 20 16 C 0.000000 17 C 2.430026 0.000000 18 C 2.226577 1.375313 0.000000 19 C 7.733423 6.606709 5.693296 0.000000 20 C 3.590163 2.532798 1.463872 4.229471 0.000000 21 C 4.723241 3.010661 2.499286 3.714149 1.404214 22 C 5.977490 4.392063 3.769564 2.450705 2.425864 23 C 6.325779 5.207910 4.269536 1.423763 2.805708 24 C 5.536191 4.952398 3.761052 2.450911 2.426106 25 C 4.152515 3.776615 2.485182 3.715587 1.403788 26 C 3.851055 6.200272 5.749861 10.337199 6.776700 27 C 4.875432 7.227859 6.580635 10.623944 7.423339 28 C 6.126073 8.513752 7.931100 11.972335 8.804431 29 C 6.564763 8.943256 8.554441 12.993173 9.575935 30 C 5.848735 8.142558 7.940384 12.769308 9.091999 31 C 4.503547 6.775310 6.579257 11.506616 7.751266 32 H 7.016370 8.382481 7.631040 10.001161 7.928942 33 H 5.550049 7.273877 7.108103 11.548556 8.104773 34 H 2.491207 4.238550 3.237433 7.153767 3.848512 35 H 2.116168 4.248978 4.327978 9.801161 5.697140 36 H 3.488919 1.080445 2.218788 6.602809 2.938266 37 H 4.833779 2.704204 2.725938 4.580233 2.163253 38 H 6.867747 5.049259 4.643974 2.672953 3.409423 39 H 6.177194 5.897323 4.631767 2.673549 3.409831 40 H 3.767931 4.055339 2.685653 4.591275 2.151681 41 H 4.908671 7.158643 6.329893 9.892002 6.988971 42 H 7.629286 10.010477 9.632865 14.021162 10.650123 43 H 6.487167 8.682742 8.626531 13.642868 9.850651 44 H 3.128482 4.727694 4.703955 9.685174 5.864342 45 H 2.614965 3.875259 3.473867 7.978238 4.377717 46 H 2.768253 4.844450 4.178803 8.511401 5.047708 47 H 2.714518 4.577975 4.412901 9.383512 5.564678 48 H 3.439110 5.747444 5.397674 10.189671 6.498171 21 22 23 24 25 21 C 0.000000 22 C 1.383397 0.000000 23 C 2.413056 1.404678 0.000000 24 C 2.788806 2.427855 1.403201 0.000000 25 C 2.415026 2.789397 2.413366 1.384821 0.000000 26 C 8.067379 9.117783 9.074280 7.951770 6.728766 27 C 8.773471 9.695610 9.456103 8.220267 7.118591 28 C 10.154942 11.081625 10.824620 9.570788 8.489794 29 C 10.885997 11.911310 11.783597 10.588323 9.427836 30 C 10.334361 11.455344 11.488648 10.389644 9.144907 31 C 8.971432 10.112339 10.200729 9.150457 7.876870 32 H 8.874585 9.436774 9.138561 8.220248 7.577107 33 H 9.117738 10.167978 10.324043 9.444608 8.308114 34 H 5.202821 6.088329 5.910502 4.761489 3.570191 35 H 6.811635 8.080125 8.405537 7.536721 6.159652 36 H 2.898409 4.227378 5.276086 5.303698 4.312242 37 H 1.085469 2.131660 3.391434 3.874179 3.403891 38 H 2.146403 1.084691 2.159297 3.409981 3.874070 39 H 3.873665 3.410230 2.157863 1.084873 2.147782 40 H 3.396630 3.873874 3.397494 2.143090 1.084508 41 H 8.359413 9.167859 8.794793 7.504044 6.502499 42 H 11.965708 12.982302 12.829162 11.614936 10.474248 43 H 11.042572 12.215049 12.334223 11.284797 10.008924 44 H 6.848301 8.026405 8.354985 7.573864 6.314606 45 H 5.384846 6.452730 6.684270 5.905409 4.719132 46 H 6.397030 7.374696 7.254774 6.100990 4.881727 47 H 6.749590 7.893971 8.051923 7.093681 5.796673 48 H 7.803592 8.896795 8.893190 7.777385 6.504475 26 27 28 29 30 26 C 0.000000 27 C 1.395870 0.000000 28 C 2.408861 1.386788 0.000000 29 C 2.828212 2.431732 1.387083 0.000000 30 C 2.446254 2.789361 2.383296 1.390557 0.000000 31 C 1.394970 2.379427 2.720901 2.393709 1.385245 32 H 5.212573 5.106140 5.715669 6.372233 6.451718 33 H 3.272680 4.047059 4.438101 4.212008 3.458587 34 H 3.190989 3.607339 4.993418 5.876032 5.632667 35 H 2.732947 3.999661 4.947913 5.005272 4.063723 36 H 7.241971 8.296223 9.575221 9.967950 9.117205 37 H 8.374037 9.217409 10.580999 11.196367 10.521983 38 H 10.103834 10.727257 12.114029 12.912146 12.408942 39 H 8.173835 8.259636 9.562444 10.675290 10.617061 40 H 5.892107 6.164724 7.518478 8.510770 8.322327 41 H 2.148940 1.082576 2.147937 3.406607 3.871816 42 H 3.911816 3.407152 2.148363 1.083832 2.164215 43 H 3.412748 3.872736 3.381229 2.164329 1.083949 44 H 2.856788 4.131783 5.097610 5.159530 4.204417 45 H 3.454773 4.437219 5.670256 6.126571 5.458141 46 H 3.364114 3.686088 4.795102 5.528221 5.321478 47 H 4.011135 4.704320 5.629623 5.981241 5.455691 48 H 2.669826 3.140231 3.906890 4.276746 3.941649 31 32 33 34 35 31 C 0.000000 32 H 5.902086 0.000000 33 H 2.910820 4.162228 0.000000 34 H 4.429479 5.262975 5.182163 0.000000 35 H 2.804243 7.058419 4.487568 3.508795 0.000000 36 H 7.753612 9.210304 8.114563 5.276968 5.189299 37 H 9.141168 9.341727 9.220474 5.749269 6.832833 38 H 11.051864 10.272330 10.998837 7.123116 8.954539 39 H 9.450265 8.215234 9.790905 5.022217 8.070925 40 H 7.109855 7.025436 7.735105 2.734112 5.606330 41 H 3.368680 4.920644 4.724392 3.170615 4.486880 42 H 3.388251 7.063346 4.975685 6.929886 6.010005 43 H 2.136485 7.191152 3.775272 6.553019 4.542247 44 H 2.932472 5.169221 2.580180 3.569603 2.488653 45 H 4.142364 4.684246 3.741158 2.433862 3.222438 46 H 4.327329 7.399343 6.347373 2.593327 3.061379 47 H 4.475241 8.579262 6.718097 3.872902 2.513271 48 H 3.154481 7.626718 5.724694 3.686180 2.477818 36 37 38 39 40 36 H 0.000000 37 H 2.231014 0.000000 38 H 4.673712 2.456408 0.000000 39 H 6.327032 4.959014 4.305065 0.000000 40 H 4.796713 4.300049 4.958557 2.474223 0.000000 41 H 8.232820 8.914980 10.222496 7.438292 5.498662 42 H 11.030594 12.279259 13.987664 11.663539 9.538783 43 H 9.602918 11.144680 13.135189 11.566837 9.232422 44 H 5.579012 6.862103 8.843491 8.106513 5.871995 45 H 4.761362 5.562515 7.306820 6.435946 4.349041 46 H 5.873650 6.835406 8.396952 6.329582 4.012722 47 H 5.494140 6.935069 8.817427 7.514066 5.153106 48 H 6.760373 8.089830 9.886177 8.039349 5.666854 41 42 43 44 45 41 H 0.000000 42 H 4.290563 0.000000 43 H 4.955276 2.523635 0.000000 44 H 4.598761 6.166440 4.667682 0.000000 45 H 4.482781 7.184004 6.127749 1.771858 0.000000 46 H 3.489817 6.490020 6.169749 4.692711 4.362105 47 H 4.849471 6.898134 6.057850 4.817890 4.907093 48 H 3.455785 5.177663 4.671927 4.429792 4.779140 46 47 48 46 H 0.000000 47 H 1.773153 0.000000 48 H 1.771611 1.770467 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): 0.2410903 0.0700162 0.0647667 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 3125.1447412117 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-28393.chk" B after Tr= -0.010571 0.003125 -0.002054 Rot= 1.000000 -0.000022 0.000041 0.000359 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= 39923712. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3275. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1105 591. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3275. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1105 591. Error on total polarization charges = 0.00904 SCF Done: E(RM06L) = -1795.28684919 A.U. after 10 cycles NFock= 10 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 0.000098922 -0.000235844 -0.000056728 2 9 0.000359330 0.000247580 -0.000166937 3 9 0.000474328 -0.000185664 -0.000331447 4 8 0.000718775 0.000162002 -0.000476627 5 7 0.000190661 0.000569603 0.000356580 6 7 0.000045804 -0.000009143 0.000168428 7 7 0.000231214 0.000094560 -0.000037697 8 7 -0.000181970 0.000120242 0.000063149 9 7 -0.000246273 -0.000138568 -0.000008617 10 6 -0.000132207 0.000046803 -0.000330338 11 6 -0.000241298 -0.000447534 0.000258501 12 6 -0.000154049 -0.000414800 -0.000418698 13 6 -0.000686927 -0.000038325 -0.000174462 14 6 0.000394438 0.000273825 0.000111810 15 6 -0.000125183 -0.000042761 0.000128070 16 6 0.000036999 0.000106748 -0.000021096 17 6 -0.000089539 -0.000014207 -0.000117810 18 6 0.000116569 -0.000123363 0.000185865 19 6 0.000518752 0.000257122 -0.000011105 20 6 0.000099551 -0.000024553 -0.000067118 21 6 -0.000002362 0.000038569 -0.000103865 22 6 0.000135472 -0.000060489 -0.000124446 23 6 -0.000353456 -0.000085747 0.000090595 24 6 0.000025487 -0.000066677 0.000064207 25 6 -0.000239201 0.000162022 0.000092147 26 6 0.000063622 -0.000304976 -0.000061522 27 6 0.000146724 -0.000023197 0.000067391 28 6 -0.000848230 0.000357863 0.000522716 29 6 0.000431045 -0.000087024 -0.000199303 30 6 -0.000086432 -0.000046709 0.000189169 31 6 -0.000453258 0.000045093 0.000026195 32 1 0.000018101 0.000020387 -0.000015047 33 1 -0.000006728 0.000169161 -0.000057879 34 1 -0.000233736 -0.000278159 0.000282117 35 1 0.000112478 -0.000056563 0.000124451 36 1 -0.000007457 0.000063142 0.000010430 37 1 0.000001006 -0.000002624 0.000047940 38 1 0.000000596 -0.000012389 0.000000682 39 1 -0.000042117 -0.000014624 -0.000008527 40 1 0.000072160 -0.000024248 -0.000021026 41 1 0.000013862 -0.000005398 0.000022599 42 1 -0.000065928 0.000015526 0.000044743 43 1 0.000002499 0.000009613 -0.000040753 44 1 -0.000090543 0.000059095 0.000011279 45 1 0.000071651 -0.000000756 -0.000013499 46 1 -0.000003095 -0.000018220 0.000007780 47 1 -0.000069672 -0.000048836 -0.000000165 48 1 -0.000020381 -0.000007556 -0.000012130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000848230 RMS 0.000213222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000608989 RMS 0.000140011 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= -2.80D-05 DEPred=-2.32D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 9.76D-02 DXNew= 1.2000D+00 2.9276D-01 Trust test= 1.21D+00 RLast= 9.76D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00000 0.00371 0.00468 0.00708 0.00767 Eigenvalues --- 0.01093 0.01226 0.01390 0.01473 0.01639 Eigenvalues --- 0.01797 0.01821 0.01940 0.01980 0.02043 Eigenvalues --- 0.02052 0.02124 0.02133 0.02145 0.02158 Eigenvalues --- 0.02173 0.02178 0.02188 0.02199 0.02211 Eigenvalues --- 0.02217 0.02230 0.02237 0.02247 0.02257 Eigenvalues --- 0.02260 0.02344 0.02401 0.02455 0.02513 Eigenvalues --- 0.02682 0.04271 0.04567 0.04921 0.05249 Eigenvalues --- 0.05495 0.05544 0.05627 0.05871 0.06520 Eigenvalues --- 0.07133 0.08129 0.09062 0.09550 0.12647 Eigenvalues --- 0.15819 0.15950 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16005 Eigenvalues --- 0.16018 0.16070 0.16131 0.16680 0.17543 Eigenvalues --- 0.19000 0.19884 0.21586 0.21998 0.22323 Eigenvalues --- 0.22559 0.23297 0.23418 0.23622 0.23700 Eigenvalues --- 0.24400 0.24530 0.24740 0.24990 0.25000 Eigenvalues --- 0.25065 0.25153 0.25905 0.26127 0.27024 Eigenvalues --- 0.28644 0.29382 0.29587 0.29804 0.30247 Eigenvalues --- 0.31156 0.33658 0.34406 0.34466 0.34483 Eigenvalues --- 0.34583 0.34681 0.35027 0.35268 0.35389 Eigenvalues --- 0.35434 0.35460 0.35508 0.35545 0.35647 Eigenvalues --- 0.35716 0.35937 0.36065 0.36434 0.38199 Eigenvalues --- 0.38561 0.41364 0.41627 0.42267 0.42480 Eigenvalues --- 0.43548 0.43659 0.45169 0.45971 0.46636 Eigenvalues --- 0.46689 0.46949 0.47050 0.47191 0.47664 Eigenvalues --- 0.48054 0.48438 0.49402 0.51076 0.52301 Eigenvalues --- 0.53450 0.53990 0.54546 0.58646 0.62702 Eigenvalues --- 0.64640 0.91566 1.23721 Eigenvalue 1 is 1.03D-08 Eigenvector: D30 D31 D32 D33 D36 1 -0.29093 -0.28527 -0.27994 -0.26242 -0.25899 D34 D37 D35 D38 D15 1 -0.25676 -0.25333 -0.25143 -0.24800 -0.24405 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.18320887D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64511 0.35489 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.19032861 RMS(Int)= 0.01432753 Iteration 2 RMS(Cart)= 0.03609184 RMS(Int)= 0.00039727 Iteration 3 RMS(Cart)= 0.00100016 RMS(Int)= 0.00004671 Iteration 4 RMS(Cart)= 0.00000087 RMS(Int)= 0.00004671 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29376 -0.00012 0.00019 -0.00277 -0.00258 3.29119 R2 3.23674 -0.00013 -0.00012 0.00185 0.00174 3.23848 R3 2.57202 -0.00030 -0.00023 0.00484 0.00461 2.57663 R4 2.54451 0.00061 0.00019 -0.00354 -0.00335 2.54115 R5 2.66195 0.00042 0.00012 -0.00234 -0.00221 2.65974 R6 1.83936 0.00041 0.00005 -0.00136 -0.00131 1.83805 R7 2.56710 0.00005 0.00013 -0.00264 -0.00248 2.56462 R8 2.55090 -0.00017 -0.00015 0.00285 0.00273 2.55363 R9 2.73118 0.00031 0.00033 -0.00632 -0.00599 2.72519 R10 2.50661 0.00015 -0.00007 0.00146 0.00137 2.50797 R11 2.56938 -0.00015 0.00009 -0.00110 -0.00105 2.56833 R12 2.49923 0.00013 0.00024 -0.00442 -0.00418 2.49506 R13 2.47044 -0.00002 0.00000 0.00004 0.00005 2.47048 R14 2.60554 0.00012 0.00007 -0.00131 -0.00124 2.60430 R15 2.20951 -0.00010 0.00008 -0.00120 -0.00112 2.20839 R16 2.04351 0.00002 -0.00000 -0.00001 -0.00001 2.04349 R17 2.04441 0.00009 -0.00007 0.00110 0.00103 2.04544 R18 2.93060 0.00002 0.00014 -0.00105 -0.00091 2.92970 R19 2.06342 0.00011 -0.00011 0.00121 0.00110 2.06452 R20 2.06479 -0.00001 -0.00014 0.00251 0.00236 2.06715 R21 2.95837 -0.00015 0.00002 0.00209 0.00210 2.96048 R22 2.87168 -0.00006 0.00003 -0.00049 -0.00046 2.87122 R23 2.88693 0.00002 0.00006 -0.00195 -0.00189 2.88504 R24 2.83454 0.00004 0.00014 -0.00267 -0.00253 2.83201 R25 2.06823 -0.00015 -0.00015 0.00265 0.00250 2.07073 R26 2.06435 0.00001 0.00003 -0.00073 -0.00070 2.06365 R27 2.06385 0.00008 -0.00006 0.00102 0.00096 2.06481 R28 2.06550 0.00001 0.00001 -0.00019 -0.00018 2.06532 R29 2.59896 0.00001 -0.00003 0.00065 0.00061 2.59958 R30 2.04175 0.00001 0.00000 0.00000 0.00000 2.04175 R31 2.76632 -0.00008 -0.00000 0.00014 0.00014 2.76646 R32 2.69052 0.00011 -0.00018 0.00289 0.00271 2.69323 R33 2.65358 -0.00005 0.00013 -0.00217 -0.00204 2.65154 R34 2.65278 -0.00018 0.00017 -0.00264 -0.00247 2.65031 R35 2.61424 0.00003 -0.00002 0.00040 0.00037 2.61462 R36 2.05124 0.00002 -0.00008 0.00126 0.00118 2.05242 R37 2.65446 -0.00016 0.00014 -0.00220 -0.00206 2.65239 R38 2.04977 0.00000 -0.00003 0.00043 0.00040 2.05017 R39 2.65167 -0.00007 0.00010 -0.00160 -0.00150 2.65017 R40 2.61693 0.00004 -0.00004 0.00061 0.00057 2.61750 R41 2.05011 -0.00003 -0.00001 0.00008 0.00007 2.05018 R42 2.04942 0.00003 -0.00002 0.00039 0.00037 2.04979 R43 2.63781 -0.00009 0.00005 -0.00065 -0.00061 2.63721 R44 2.63611 0.00027 0.00002 -0.00087 -0.00085 2.63526 R45 2.62065 -0.00013 -0.00001 0.00028 0.00027 2.62092 R46 2.04577 0.00002 0.00004 -0.00057 -0.00053 2.04524 R47 2.62121 -0.00024 0.00004 -0.00035 -0.00032 2.62089 R48 2.62777 0.00013 -0.00005 0.00057 0.00052 2.62829 R49 2.04815 -0.00004 0.00001 -0.00008 -0.00007 2.04808 R50 2.61773 -0.00003 0.00005 -0.00103 -0.00097 2.61676 R51 2.04837 0.00002 -0.00003 0.00053 0.00050 2.04887 A1 1.55963 0.00011 0.00005 -0.00089 -0.00084 1.55879 A2 1.85876 -0.00019 -0.00033 0.00551 0.00518 1.86394 A3 1.91520 0.00003 -0.00004 0.00105 0.00090 1.91611 A4 2.12072 0.00033 -0.00068 0.01552 0.01458 2.13531 A5 2.24278 -0.00037 0.00083 -0.01975 -0.01910 2.22368 A6 1.77520 -0.00010 0.00018 -0.00335 -0.00312 1.77208 A7 1.77918 -0.00009 0.00008 -0.00168 -0.00160 1.77758 A8 1.95390 0.00008 -0.00005 0.00033 0.00030 1.95420 A9 2.02281 0.00009 -0.00018 0.00322 0.00302 2.02583 A10 2.11377 -0.00002 0.00008 -0.00131 -0.00122 2.11255 A11 2.14657 -0.00007 0.00009 -0.00188 -0.00178 2.14479 A12 1.93231 0.00007 -0.00004 0.00066 0.00066 1.93298 A13 2.13426 0.00012 0.00007 -0.00384 -0.00380 2.13045 A14 2.21650 -0.00018 -0.00004 0.00331 0.00323 2.21973 A15 1.96440 0.00049 -0.00023 0.00554 0.00525 1.96965 A16 1.88123 -0.00026 0.00080 -0.02001 -0.01918 1.86205 A17 1.88347 -0.00007 -0.00081 0.02127 0.02047 1.90394 A18 1.93224 -0.00007 0.00014 -0.00263 -0.00252 1.92972 A19 1.90850 -0.00017 0.00025 -0.00580 -0.00568 1.90282 A20 1.89201 0.00008 -0.00019 0.00209 0.00198 1.89398 A21 1.91627 0.00019 0.00003 0.00080 0.00081 1.91708 A22 1.92524 0.00012 -0.00001 -0.00211 -0.00212 1.92312 A23 1.86552 -0.00031 -0.00013 0.00204 0.00188 1.86740 A24 1.90660 -0.00035 0.00018 -0.00441 -0.00422 1.90238 A25 1.92326 0.00007 -0.00038 0.00982 0.00943 1.93269 A26 1.92674 0.00029 0.00030 -0.00592 -0.00561 1.92113 A27 1.93679 0.00011 -0.00006 0.00079 0.00073 1.93753 A28 1.92104 0.00036 0.00018 -0.00676 -0.00659 1.91446 A29 1.88144 -0.00015 0.00023 -0.00371 -0.00348 1.87796 A30 1.92722 -0.00031 0.00012 0.00066 0.00077 1.92800 A31 1.90608 0.00007 -0.00024 0.00457 0.00432 1.91040 A32 1.89002 -0.00009 -0.00024 0.00456 0.00430 1.89432 A33 1.92526 0.00001 0.00013 -0.00140 -0.00127 1.92399 A34 1.93283 0.00001 -0.00014 0.00194 0.00180 1.93463 A35 1.93095 0.00001 0.00000 -0.00076 -0.00076 1.93019 A36 1.89404 -0.00001 0.00000 0.00008 0.00008 1.89412 A37 1.89052 0.00000 0.00012 -0.00192 -0.00180 1.88871 A38 1.88907 -0.00002 -0.00011 0.00205 0.00194 1.89100 A39 1.98738 -0.00009 -0.00006 0.00127 0.00119 1.98857 A40 2.14211 -0.00032 -0.00039 0.00739 0.00697 2.14908 A41 2.15363 0.00041 0.00046 -0.00881 -0.00838 2.14525 A42 1.93194 -0.00001 -0.00003 0.00035 0.00032 1.93226 A43 2.10223 -0.00003 0.00003 -0.00036 -0.00033 2.10190 A44 2.24884 0.00004 0.00000 -0.00003 -0.00002 2.24881 A45 1.99189 -0.00009 0.00009 -0.00106 -0.00097 1.99093 A46 2.08789 0.00009 -0.00001 -0.00023 -0.00024 2.08765 A47 2.20339 0.00000 -0.00008 0.00130 0.00122 2.20461 A48 2.11591 0.00001 -0.00009 0.00156 0.00147 2.11738 A49 2.09654 0.00003 -0.00001 -0.00008 -0.00009 2.09645 A50 2.07074 -0.00003 0.00010 -0.00148 -0.00138 2.06936 A51 2.11131 0.00000 -0.00006 0.00084 0.00078 2.11209 A52 2.09643 0.00004 0.00008 -0.00126 -0.00118 2.09525 A53 2.07539 -0.00005 -0.00002 0.00041 0.00039 2.07578 A54 2.09223 0.00004 -0.00014 0.00211 0.00197 2.09420 A55 2.10062 -0.00002 -0.00010 0.00160 0.00151 2.10213 A56 2.09033 -0.00002 0.00023 -0.00371 -0.00348 2.08685 A57 2.09607 0.00010 -0.00013 0.00194 0.00181 2.09789 A58 2.09817 -0.00005 -0.00015 0.00235 0.00220 2.10037 A59 2.08894 -0.00006 0.00028 -0.00429 -0.00401 2.08493 A60 2.09275 0.00003 -0.00021 0.00328 0.00307 2.09582 A61 2.08991 -0.00000 0.00024 -0.00400 -0.00376 2.08614 A62 2.10053 -0.00003 -0.00003 0.00073 0.00070 2.10122 A63 2.11040 0.00002 0.00002 -0.00045 -0.00043 2.10997 A64 2.07949 0.00006 0.00012 -0.00241 -0.00229 2.07721 A65 2.09328 -0.00008 -0.00014 0.00286 0.00272 2.09600 A66 2.10605 -0.00048 0.00002 -0.00036 -0.00034 2.10571 A67 2.13506 0.00049 0.00004 -0.00018 -0.00014 2.13492 A68 2.04182 -0.00001 -0.00006 0.00062 0.00056 2.04238 A69 2.09297 -0.00002 0.00005 -0.00071 -0.00066 2.09230 A70 2.08920 -0.00000 0.00005 -0.00080 -0.00075 2.08845 A71 2.10101 0.00002 -0.00010 0.00150 0.00140 2.10242 A72 2.07029 -0.00011 -0.00007 0.00124 0.00117 2.07146 A73 2.07516 -0.00007 0.00007 -0.00120 -0.00113 2.07403 A74 2.13774 0.00018 -0.00001 -0.00003 -0.00004 2.13769 A75 2.06284 -0.00009 -0.00001 0.00038 0.00036 2.06320 A76 2.09955 0.00011 0.00008 -0.00165 -0.00158 2.09798 A77 2.12079 -0.00002 -0.00007 0.00127 0.00120 2.12199 A78 2.07978 0.00005 0.00002 -0.00080 -0.00078 2.07899 A79 2.12081 -0.00007 -0.00007 0.00134 0.00127 2.12208 A80 2.08259 0.00001 0.00005 -0.00054 -0.00049 2.08210 A81 2.07781 0.00024 -0.00002 -0.00033 -0.00035 2.07746 A82 2.05396 -0.00013 -0.00001 -0.00010 -0.00011 2.05385 A83 2.15121 -0.00011 0.00002 0.00050 0.00051 2.15172 A84 3.14413 -0.00029 0.00086 -0.01458 -0.01372 3.13041 A85 3.13590 0.00041 0.00160 -0.02120 -0.01959 3.11630 D1 -0.00140 0.00002 0.00010 -0.00068 -0.00059 -0.00200 D2 -3.13159 -0.00011 -0.00049 0.01325 0.01283 -3.11876 D3 0.00534 -0.00003 -0.00008 0.00029 0.00023 0.00557 D4 -3.11790 -0.00001 -0.00005 0.00207 0.00202 -3.11588 D5 1.22558 0.00002 -0.00058 -0.00146 -0.00204 1.22354 D6 -0.87648 0.00026 -0.00082 0.00483 0.00401 -0.87247 D7 -2.97164 0.00003 -0.00109 0.01194 0.01084 -2.96080 D8 0.00960 -0.00009 -0.00048 0.00883 0.00838 0.01798 D9 3.05773 -0.00020 0.00070 -0.02547 -0.02523 3.03250 D10 -0.01135 0.00007 0.00043 -0.00827 -0.00785 -0.01920 D11 -3.13760 0.00003 0.00095 -0.01668 -0.01565 3.12994 D12 -3.05110 0.00013 -0.00074 0.02654 0.02550 -3.02560 D13 0.10583 0.00009 -0.00023 0.01813 0.01770 0.12354 D14 -1.39596 0.00009 -0.00720 0.18445 0.17723 -1.21873 D15 2.75151 0.00004 -0.00779 0.19810 0.19027 2.94178 D16 0.71152 0.00013 -0.00757 0.19502 0.18757 0.89908 D17 1.63315 -0.00000 -0.00585 0.14493 0.13902 1.77218 D18 -0.50257 -0.00005 -0.00645 0.15858 0.15207 -0.35050 D19 -2.54256 0.00004 -0.00623 0.15551 0.14936 -2.39320 D20 -0.00522 0.00009 0.00039 -0.00704 -0.00672 -0.01194 D21 3.12803 0.00002 0.00015 -0.00350 -0.00335 3.12468 D22 -0.00121 -0.00005 -0.00015 0.00238 0.00231 0.00110 D23 -3.13429 0.00002 0.00010 -0.00123 -0.00114 -3.13543 D24 0.00744 -0.00002 -0.00017 0.00359 0.00338 0.01082 D25 3.13280 0.00003 -0.00071 0.01241 0.01159 -3.13880 D26 -0.00297 -0.00000 -0.00009 0.00087 0.00078 -0.00219 D27 3.12713 0.00012 0.00049 -0.01305 -0.01249 3.11464 D28 0.00729 -0.00002 0.00003 -0.00065 -0.00061 0.00668 D29 -3.13976 -0.00006 -0.00009 0.00254 0.00245 -3.13731 D30 1.17307 0.00006 -0.01024 0.23200 0.22175 1.39482 D31 -2.99679 0.00010 -0.01011 0.22711 0.21699 -2.77980 D32 -0.87722 0.00028 -0.00987 0.22316 0.21327 -0.66395 D33 -3.00343 0.00001 -0.00926 0.20829 0.19902 -2.80441 D34 -0.89010 0.00005 -0.00914 0.20341 0.19426 -0.69584 D35 1.22947 0.00023 -0.00890 0.19945 0.19054 1.42001 D36 -0.91999 -0.00005 -0.00924 0.20558 0.19636 -0.72363 D37 1.19334 -0.00001 -0.00912 0.20070 0.19160 1.38493 D38 -2.97027 0.00017 -0.00888 0.19674 0.18787 -2.78240 D39 -0.99333 0.00015 -0.00148 0.03272 0.03124 -0.96209 D40 1.14534 0.00008 -0.00125 0.02945 0.02820 1.17354 D41 -3.07981 0.00009 -0.00130 0.02900 0.02770 -3.05211 D42 -3.10119 0.00007 -0.00163 0.03587 0.03424 -3.06695 D43 -0.96252 -0.00001 -0.00140 0.03260 0.03120 -0.93131 D44 1.09551 0.00001 -0.00145 0.03214 0.03070 1.12622 D45 1.06453 0.00002 -0.00147 0.03029 0.02882 1.09335 D46 -3.07999 -0.00006 -0.00123 0.02702 0.02578 -3.05420 D47 -1.02196 -0.00004 -0.00128 0.02656 0.02528 -0.99667 D48 0.00500 0.00009 -0.00034 0.01212 0.01176 0.01676 D49 -3.11166 0.00020 -0.00024 0.00825 0.00800 -3.10366 D50 2.08644 0.00017 -0.00059 0.01973 0.01915 2.10559 D51 -1.03022 0.00028 -0.00049 0.01586 0.01539 -1.01483 D52 -2.08920 -0.00003 -0.00042 0.01678 0.01635 -2.07285 D53 1.07733 0.00008 -0.00032 0.01291 0.01259 1.08992 D54 1.02032 0.00014 0.00031 -0.00115 -0.00083 1.01949 D55 3.11743 0.00013 0.00031 -0.00070 -0.00039 3.11703 D56 -1.07117 0.00012 0.00008 0.00264 0.00272 -1.06845 D57 -1.11476 -0.00018 0.00004 0.00645 0.00649 -1.10827 D58 0.98234 -0.00019 0.00004 0.00689 0.00693 0.98927 D59 3.07694 -0.00020 -0.00019 0.01023 0.01004 3.08698 D60 3.09200 0.00007 0.00041 -0.00237 -0.00196 3.09004 D61 -1.09408 0.00006 0.00041 -0.00192 -0.00152 -1.09560 D62 1.00051 0.00005 0.00017 0.00142 0.00159 1.00210 D63 2.23415 0.00006 0.00394 -0.07859 -0.07465 2.15949 D64 -0.89496 -0.00008 0.00330 -0.06340 -0.06011 -0.95507 D65 -1.90474 0.00024 0.00407 -0.08173 -0.07766 -1.98240 D66 1.24935 0.00010 0.00343 -0.06655 -0.06312 1.18623 D67 0.18142 0.00009 0.00370 -0.07297 -0.06925 0.11217 D68 -2.94768 -0.00005 0.00307 -0.05778 -0.05471 -3.00239 D69 -0.00825 0.00004 0.00004 0.00013 0.00016 -0.00809 D70 3.13923 0.00008 0.00018 -0.00331 -0.00314 3.13609 D71 3.11303 0.00002 0.00002 -0.00184 -0.00183 3.11120 D72 -0.02268 0.00006 0.00015 -0.00528 -0.00512 -0.02781 D73 3.01065 0.00004 -0.00057 0.00989 0.00932 3.01997 D74 -0.12943 -0.00001 -0.00058 0.01065 0.01007 -0.11936 D75 -0.13712 -0.00001 -0.00071 0.01349 0.01278 -0.12434 D76 3.00598 -0.00005 -0.00072 0.01425 0.01353 3.01952 D77 3.13943 -0.00005 0.00001 0.00061 0.00062 3.14005 D78 -0.01340 -0.00004 0.00012 -0.00090 -0.00078 -0.01419 D79 -0.00365 -0.00001 0.00002 -0.00014 -0.00012 -0.00377 D80 3.12670 0.00000 0.00013 -0.00165 -0.00152 3.12518 D81 -3.14146 0.00007 -0.00003 -0.00049 -0.00052 3.14121 D82 -0.00488 0.00003 -0.00005 0.00008 0.00002 -0.00486 D83 0.00161 0.00002 -0.00004 0.00025 0.00021 0.00182 D84 3.13818 -0.00001 -0.00006 0.00081 0.00075 3.13893 D85 0.00307 -0.00000 0.00005 -0.00059 -0.00055 0.00253 D86 3.13913 0.00001 -0.00001 0.00030 0.00029 3.13942 D87 -3.12741 -0.00002 -0.00006 0.00091 0.00085 -3.12656 D88 0.00864 -0.00001 -0.00011 0.00180 0.00169 0.01033 D89 3.13990 -0.00001 -0.00014 0.00167 0.00153 3.14143 D90 -0.00041 0.00000 -0.00010 0.00123 0.00112 0.00071 D91 0.00381 -0.00001 -0.00008 0.00077 0.00068 0.00449 D92 -3.13650 -0.00001 -0.00005 0.00032 0.00027 -3.13623 D93 3.14127 0.00002 0.00013 -0.00157 -0.00144 3.13983 D94 0.00115 0.00002 0.00013 -0.00174 -0.00161 -0.00046 D95 -0.00160 0.00001 0.00009 -0.00113 -0.00103 -0.00264 D96 3.14146 0.00002 0.00009 -0.00129 -0.00120 3.14026 D97 0.00099 -0.00002 -0.00002 0.00039 0.00037 0.00136 D98 -3.13555 0.00001 0.00001 -0.00016 -0.00016 -3.13571 D99 3.14110 -0.00003 -0.00002 0.00055 0.00053 -3.14155 D100 0.00456 0.00000 0.00000 0.00000 0.00000 0.00457 D101 -3.12307 0.00005 0.00037 -0.00974 -0.00937 -3.13244 D102 0.01491 0.00006 0.00059 -0.01292 -0.01233 0.00258 D103 -0.00513 -0.00005 0.00028 -0.00608 -0.00581 -0.01093 D104 3.13286 -0.00004 0.00049 -0.00926 -0.00877 3.12409 D105 0.00347 0.00013 -0.00011 0.00852 0.00842 0.01189 D106 3.12271 -0.00007 -0.00049 0.01178 0.01129 3.13400 D107 -3.11405 0.00025 -0.00001 0.00480 0.00480 -3.10926 D108 0.00519 0.00004 -0.00040 0.00806 0.00767 0.01286 D109 -3.14120 0.00002 -0.00007 0.00155 0.00149 -3.13971 D110 0.00093 0.00002 0.00000 0.00025 0.00025 0.00119 D111 0.00402 0.00002 -0.00028 0.00476 0.00447 0.00850 D112 -3.13703 0.00002 -0.00022 0.00345 0.00324 -3.13379 D113 -3.13754 0.00001 -0.00011 0.00273 0.00262 -3.13492 D114 -0.00041 -0.00001 -0.00003 0.00037 0.00034 -0.00007 D115 0.00351 0.00001 -0.00017 0.00403 0.00385 0.00736 D116 3.14064 -0.00002 -0.00010 0.00167 0.00158 -3.14097 D117 -0.00351 -0.00001 0.00006 -0.00222 -0.00215 -0.00566 D118 3.13378 -0.00007 0.00003 -0.00270 -0.00267 3.13111 D119 -3.14058 0.00001 -0.00002 0.00018 0.00016 -3.14041 D120 -0.00329 -0.00004 -0.00005 -0.00030 -0.00035 -0.00364 D121 3.11867 -0.00021 -0.00016 -0.00072 -0.00087 3.11780 D122 -0.00086 -0.00001 0.00023 -0.00393 -0.00370 -0.00456 D123 -0.01871 -0.00016 -0.00012 -0.00025 -0.00037 -0.01908 D124 -3.13824 0.00004 0.00026 -0.00346 -0.00320 -3.14144 Item Value Threshold Converged? Maximum Force 0.000609 0.000002 NO RMS Force 0.000140 0.000001 NO Maximum Displacement 1.544954 0.000006 NO RMS Displacement 0.216059 0.000004 NO Predicted change in Energy=-2.006954D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.785219 8.322860 6.794182 2 9 0 -1.704432 10.950990 3.029882 3 9 0 2.474716 9.308571 -0.019857 4 8 0 1.244736 8.294090 4.504538 5 7 0 1.027955 11.361772 4.883072 6 7 0 2.376453 11.218038 4.935230 7 7 0 1.808769 13.200370 3.964623 8 7 0 -0.461383 7.262118 6.540190 9 7 0 3.406055 3.725904 12.092483 10 6 0 2.785811 12.351755 4.379830 11 6 0 0.715653 12.536131 4.291954 12 6 0 0.124070 10.303503 5.260869 13 6 0 0.131284 9.119560 4.259996 14 6 0 -1.194734 8.302256 4.427258 15 6 0 -1.189895 7.062711 3.536018 16 6 0 -1.370742 7.913954 5.863971 17 6 0 -2.083629 7.558856 8.158344 18 6 0 -0.842642 7.052930 7.847912 19 6 0 2.678871 4.274002 11.360029 20 6 0 0.056160 6.341514 8.758507 21 6 0 -0.228582 6.234255 10.128254 22 6 0 0.624429 5.558832 10.982952 23 6 0 1.796921 4.970617 10.483631 24 6 0 2.092939 5.075246 9.116818 25 6 0 1.230916 5.751734 8.269564 26 6 0 0.256878 9.623112 2.831995 27 6 0 1.328657 9.228331 2.030124 28 6 0 1.433461 9.706305 0.732385 29 6 0 0.505000 10.577431 0.182265 30 6 0 -0.562423 10.986797 0.974377 31 6 0 -0.662309 10.508550 2.270055 32 1 0 3.839138 12.573311 4.276017 33 1 0 -0.309583 12.847183 4.137917 34 1 0 1.080021 7.843313 5.350541 35 1 0 -2.025489 8.956000 4.138802 36 1 0 -2.621625 7.507860 9.093931 37 1 0 -1.123906 6.695008 10.535321 38 1 0 0.396205 5.483285 12.040885 39 1 0 2.999547 4.622075 8.729868 40 1 0 1.456950 5.828075 7.211425 41 1 0 2.076297 8.554974 2.428850 42 1 0 0.622745 10.927588 -0.836626 43 1 0 -1.314408 11.673930 0.603048 44 1 0 -0.871867 10.748415 5.321835 45 1 0 0.400696 9.933775 6.252522 46 1 0 -0.335606 6.426911 3.777872 47 1 0 -2.104984 6.481604 3.673183 48 1 0 -1.117237 7.346608 2.483117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.716474 0.000000 3 F 8.664276 5.428050 0.000000 4 O 4.635065 4.234539 4.797101 0.000000 5 N 5.237139 3.327010 5.508854 3.098541 0.000000 6 N 6.203274 4.511684 5.311179 3.164768 1.357139 7 N 7.273323 4.275048 5.609427 4.968021 2.198559 8 N 2.567080 5.241680 7.472808 2.849505 4.665975 9 N 9.356061 12.666874 13.369456 9.116827 10.767425 10 C 7.286801 4.893546 5.358638 4.342248 2.079274 11 C 6.022366 3.156313 5.665966 4.280191 1.351323 12 C 3.839004 2.956343 5.865279 2.421914 1.442107 13 C 3.944973 2.870047 4.883088 1.407472 2.493944 14 C 2.851736 3.037803 5.852723 2.440707 3.809036 15 C 3.840399 3.954697 5.578307 2.895126 5.021488 16 C 1.741620 4.167374 7.166027 2.972084 4.313161 17 C 1.713729 6.160478 9.524862 4.996887 5.905212 18 C 2.548857 6.257073 8.831454 4.132284 5.554775 19 C 8.191245 11.540662 12.445497 8.075618 9.742329 20 C 3.982177 7.560694 9.576665 4.829235 6.416102 21 C 4.691982 8.649428 10.942733 6.167638 7.441925 22 C 6.067236 9.886875 11.770553 7.059481 8.428848 23 C 6.770935 10.177559 11.384222 6.862939 8.532551 24 C 6.303813 9.273359 10.076985 5.688016 7.653705 25 C 4.991670 7.943727 9.105637 4.543037 6.556069 26 C 5.161777 2.376796 3.626403 2.353628 2.797216 27 C 6.359253 3.628594 2.349961 2.646238 3.575095 28 C 7.513759 4.083394 1.344720 4.032259 4.487005 29 C 7.721793 3.623542 2.351731 4.943976 4.794399 30 C 6.775508 2.351716 3.609593 4.793593 4.236486 31 C 5.454514 1.363493 4.065042 3.678800 3.226894 32 H 8.263752 5.908972 5.565493 5.009479 3.120752 33 H 5.801208 2.601710 6.128719 4.825037 2.133240 34 H 4.153810 4.774546 5.738757 0.972652 3.549759 35 H 2.833567 2.304943 6.137638 3.356525 3.957928 36 H 2.445369 7.033426 10.596055 6.052225 6.775205 37 H 4.405222 8.647659 11.453933 6.673669 7.639182 38 H 6.761104 10.747402 12.822422 8.088086 9.283856 39 H 7.134858 9.729975 9.939637 5.866555 8.006779 40 H 4.939032 7.329659 8.089571 3.667902 6.018893 41 H 6.537915 4.516198 2.592839 2.251230 3.873028 42 H 8.753745 4.512891 2.591934 5.987505 5.750449 43 H 7.191878 2.562086 4.510033 5.761438 4.889041 44 H 3.422286 2.446886 6.465790 3.342408 2.044026 45 H 3.610886 3.981419 6.635901 2.540948 2.075577 46 H 4.323581 4.785443 5.533952 2.551839 5.237712 47 H 3.686947 4.533176 6.527169 3.898317 5.924118 48 H 4.724460 3.692604 4.797531 3.250044 5.146181 6 7 8 9 10 6 N 0.000000 7 N 2.279031 0.000000 8 N 5.126257 6.859298 0.000000 9 N 10.412417 12.584870 7.634779 0.000000 10 C 1.327162 1.359101 6.412162 11.587710 0.000000 11 C 2.215723 1.320327 5.852793 12.070899 2.080210 12 C 2.452681 3.593091 3.351035 10.035296 3.472238 13 C 3.146480 4.422014 3.000104 10.058007 4.184252 14 C 4.638232 5.764251 2.466611 10.043203 5.678507 15 C 5.651847 6.844454 3.097667 10.269866 6.670251 16 C 5.081437 6.454689 1.307323 8.896736 6.258889 17 C 6.608359 8.035219 2.310446 7.765669 7.807721 18 C 6.016179 7.739569 1.378135 6.865633 7.298686 19 C 9.465154 11.624507 6.482352 1.168630 10.676363 20 C 6.616773 8.549671 2.456887 5.401723 7.921288 21 C 7.654528 9.521970 3.739640 4.833281 8.919347 22 C 8.465881 10.442831 4.880401 3.511143 9.716821 23 C 8.375612 10.498878 5.089366 2.593652 9.628888 24 C 7.436394 9.625150 4.236270 3.521304 8.710150 25 C 6.504654 8.622564 2.852344 4.842513 7.817161 26 C 3.385260 4.060540 4.454313 11.421516 4.029490 27 C 3.673752 4.444084 5.235544 11.655186 4.171354 28 C 4.564919 4.774590 6.579900 12.988771 4.704372 29 C 5.148144 4.783916 7.235219 14.043249 5.096065 30 C 4.937492 4.411806 6.697888 13.859353 4.966981 31 C 4.103731 4.027863 5.367843 12.610946 4.442757 32 H 2.100184 2.147690 7.199286 11.813607 1.081370 33 H 3.241082 2.154573 6.081686 12.660127 3.144112 34 H 3.638954 5.581209 2.031988 8.235124 4.917118 35 H 5.012804 5.722460 3.329013 10.959773 5.893883 36 H 7.486054 8.851150 3.353898 7.721880 8.656006 37 H 8.004457 9.700226 4.089208 5.635679 9.229017 38 H 9.343399 11.259429 5.844429 3.485721 10.563042 39 H 7.635067 9.884971 4.872633 3.503649 8.872230 40 H 5.922690 8.063265 2.487376 5.660641 7.234792 41 H 3.669325 4.899987 5.001441 10.884575 4.327272 42 H 6.039386 5.442810 8.308334 15.058982 5.823961 43 H 5.709474 4.835746 7.445898 14.746559 5.615633 44 H 3.304783 3.878133 3.715798 10.651665 4.103253 45 H 2.699667 4.229396 2.821999 9.037422 3.878450 46 H 5.625802 7.107248 2.888562 9.509376 6.723792 47 H 6.641524 7.781016 3.395637 10.433123 7.673194 48 H 5.762526 6.709911 4.110611 11.220945 6.624410 11 12 13 14 15 11 C 0.000000 12 C 2.504675 0.000000 13 C 3.466333 1.550328 0.000000 14 C 4.646890 2.537546 1.566616 0.000000 15 C 5.844731 3.899275 2.549566 1.526697 0.000000 16 C 5.309313 2.882384 2.506452 1.498634 2.485294 17 C 6.896246 4.560963 4.747499 3.906889 4.734006 18 C 6.718527 4.265389 4.253543 3.658641 4.325865 19 C 11.048742 8.948835 8.965495 8.904772 9.162937 20 C 7.665396 5.285398 5.287701 4.916194 5.417302 21 C 8.641042 6.354099 6.549117 6.140964 6.713273 22 C 9.667496 7.450134 7.623655 7.335725 7.810907 23 C 9.835802 7.649532 7.663009 7.531897 7.846480 24 C 8.991164 6.788185 6.617650 6.573763 6.772913 25 C 7.881302 5.567400 5.350521 5.210782 5.475897 26 C 3.290537 2.525866 1.519384 2.529171 3.023980 27 C 4.053787 3.611750 2.533350 3.601579 3.647017 28 C 4.603662 4.751665 3.805783 4.746668 4.661647 29 C 4.557458 5.100232 4.346601 5.107395 5.145249 30 C 3.878174 4.394563 3.842277 4.419159 4.728020 31 C 3.177726 3.099259 2.553223 3.131252 3.708748 32 H 3.123748 4.463597 5.067231 6.603382 7.497032 33 H 1.082400 2.814141 3.755588 4.639351 5.881951 34 H 4.824511 2.640912 1.928263 2.497517 3.009046 35 H 4.511613 2.774059 2.166358 1.095784 2.155483 36 H 7.712322 5.481498 5.791633 4.944180 5.756596 37 H 8.745417 6.511414 6.843512 6.316383 7.009265 38 H 10.482872 8.323290 8.592724 8.273149 8.794490 39 H 9.356470 7.251271 6.959458 7.046146 7.105224 40 H 7.353289 5.060701 4.615431 4.572154 4.694544 41 H 4.601317 3.858611 2.730372 3.841503 3.757750 42 H 5.375721 6.149602 5.430107 6.156629 6.110888 43 H 4.297973 5.063852 4.689147 5.099715 5.466366 44 H 2.603229 1.092499 2.187917 2.624539 4.107882 45 H 3.273420 1.093890 2.169259 2.922129 4.260561 46 H 6.220289 4.175949 2.775030 2.162573 1.092038 47 H 6.707918 4.700674 3.507714 2.170704 1.092651 48 H 5.793318 4.242638 2.803474 2.167707 1.092922 16 17 18 19 20 16 C 0.000000 17 C 2.428672 0.000000 18 C 2.226268 1.375638 0.000000 19 C 7.736618 6.612297 5.697233 0.000000 20 C 3.589840 2.533933 1.463947 4.233337 0.000000 21 C 4.723349 3.012692 2.499452 3.716604 1.403136 22 C 5.977564 4.394553 3.770027 2.452286 2.425630 23 C 6.327604 5.211968 4.272041 1.425196 2.808142 24 C 5.535012 4.952849 3.760185 2.453020 2.424932 25 C 4.150987 3.776807 2.484057 3.719038 1.402482 26 C 3.842298 6.173259 5.742317 10.354053 6.777368 27 C 4.869571 7.210126 6.579784 10.649676 7.431291 28 C 6.116311 8.492722 7.927911 12.000325 8.811209 29 C 6.549375 8.912386 8.544027 13.015427 9.575822 30 C 5.831284 8.103964 7.924602 12.783950 9.085922 31 C 4.488880 6.737418 6.564017 11.517843 7.744701 32 H 7.167570 8.677349 8.071685 10.973057 8.557975 33 H 5.333111 6.875862 6.900839 11.601259 7.987950 34 H 2.504963 4.239499 3.249338 7.170094 3.862372 35 H 2.119143 4.255832 4.333394 9.808070 5.701796 36 H 3.487443 1.080446 2.219078 6.609712 2.939967 37 H 4.834073 2.705055 2.725690 4.582851 2.162078 38 H 6.869098 5.052890 4.645379 2.671422 3.409720 39 H 6.176508 5.898305 4.631341 2.672403 3.408932 40 H 3.763292 4.053142 2.682072 4.595557 2.149254 41 H 4.908467 7.150128 6.335817 9.922489 7.003207 42 H 7.612752 9.979093 9.621930 14.044795 10.649867 43 H 6.466677 8.637594 8.606060 13.653493 9.839951 44 H 2.928645 4.437053 4.476442 9.538635 5.665044 45 H 2.714524 3.929920 3.520004 7.956742 4.393518 46 H 2.763081 4.850301 4.149001 8.438673 4.996748 47 H 2.718509 4.612764 4.398668 9.319141 5.527267 48 H 3.437488 5.760830 5.379840 10.131679 6.462785 21 22 23 24 25 21 C 0.000000 22 C 1.383595 0.000000 23 C 2.413656 1.403586 0.000000 24 C 2.784918 2.423393 1.402409 0.000000 25 C 2.411989 2.787026 2.415077 1.385121 0.000000 26 C 8.059493 9.115458 9.086527 7.972027 6.745626 27 C 8.773209 9.701252 9.476770 8.249453 7.143311 28 C 10.153811 11.087390 10.846458 9.601060 8.514031 29 C 10.877684 11.910309 11.799303 10.612343 9.445565 30 C 10.319475 11.447402 11.497253 10.406572 9.156511 31 C 8.955948 10.102969 10.206828 9.164625 7.887059 32 H 9.538273 10.223514 10.025272 9.094149 8.323770 33 H 8.923089 10.042258 10.331783 9.537535 8.353984 34 H 5.208459 6.095119 5.925786 4.782577 3.594185 35 H 6.819847 8.087349 8.411359 7.536734 6.159114 36 H 2.901473 4.231310 5.281327 5.305210 4.313424 37 H 1.086094 2.132591 3.392259 3.870901 3.401265 38 H 2.147666 1.084903 2.156356 3.405227 3.871907 39 H 3.869810 3.405156 2.154873 1.084911 2.148503 40 H 3.393212 3.871692 3.399727 2.145170 1.084701 41 H 8.365347 9.179186 8.820723 7.539078 6.533511 42 H 11.957455 12.981756 12.845716 11.639692 10.491998 43 H 11.022642 12.202292 12.338586 11.297652 10.016314 44 H 6.625189 7.824253 8.194481 7.441561 6.170707 45 H 5.394788 6.447260 6.669682 5.888394 4.716692 46 H 6.354205 7.320411 7.185796 6.019068 4.804701 47 H 6.726812 7.857094 7.993131 7.016663 5.726050 48 H 7.776578 8.858711 8.840016 7.711700 6.445185 26 27 28 29 30 26 C 0.000000 27 C 1.395549 0.000000 28 C 2.408242 1.386929 0.000000 29 C 2.827253 2.431679 1.386914 0.000000 30 C 2.445738 2.789800 2.383647 1.390832 0.000000 31 C 1.394518 2.379174 2.720345 2.392952 1.384730 32 H 4.860191 4.747151 5.154060 5.644362 5.726395 33 H 3.524336 4.496967 4.949846 4.632764 3.678717 34 H 3.191915 3.606281 4.992297 5.875128 5.632932 35 H 2.713298 3.971269 4.912329 4.968561 4.034635 36 H 7.209155 8.274184 9.549468 9.930551 9.070307 37 H 8.355932 9.207126 10.569087 11.176418 10.495064 38 H 10.097585 10.728940 12.115774 12.906937 12.396580 39 H 8.204725 8.300364 9.605298 10.712168 10.646359 40 H 5.917930 6.198717 7.551106 8.536492 8.342126 41 H 2.147960 1.082293 2.148673 3.406824 3.871963 42 H 3.910792 3.406470 2.147228 1.083796 2.165147 43 H 3.412184 3.873408 3.382168 2.165552 1.084213 44 H 2.956294 4.241264 5.240571 5.323549 4.364971 45 H 3.437615 4.380343 5.620521 6.105177 5.467657 46 H 3.385473 3.697614 4.812382 5.555342 5.357573 47 H 4.019336 4.694043 5.618504 5.981164 5.473555 48 H 2.681862 3.119052 3.890925 4.285300 3.979333 31 32 33 34 35 31 C 0.000000 32 H 5.343234 0.000000 33 H 3.013724 4.160044 0.000000 34 H 4.430417 5.580341 5.332933 0.000000 35 H 2.785837 6.891852 4.252722 3.514339 0.000000 36 H 7.707681 9.519062 7.643035 5.275195 5.196710 37 H 9.114319 9.917920 8.912865 5.749595 6.844004 38 H 11.038245 11.064150 10.825065 7.127274 8.964779 39 H 9.475703 9.152259 9.984426 5.047851 8.069187 40 H 7.128482 7.732377 7.863522 2.768782 5.599314 41 H 3.367735 4.760952 5.199654 3.167855 4.461996 42 H 3.387982 6.260408 5.412963 6.928412 5.971196 43 H 2.135944 6.392076 3.857655 6.553290 4.516009 44 H 3.068357 5.159220 2.474399 3.500044 2.437860 45 H 4.161777 4.764095 3.669332 2.375938 3.363069 46 H 4.363488 7.446803 6.430413 2.546269 3.063049 47 H 4.501819 8.532578 6.630237 3.848641 2.519078 48 H 3.201598 7.422841 5.800604 3.646476 2.481201 36 37 38 39 40 36 H 0.000000 37 H 2.231927 0.000000 38 H 4.678754 2.458807 0.000000 39 H 6.329129 4.955762 4.299059 0.000000 40 H 4.795861 4.296588 4.956585 2.477843 0.000000 41 H 8.221327 8.911545 10.229819 7.484845 5.540090 42 H 10.992563 12.259148 13.982919 11.701559 9.564103 43 H 9.547778 11.111976 13.117713 11.592414 9.247979 44 H 5.271770 6.608636 8.629903 8.008407 5.762265 45 H 4.805528 5.581791 7.301508 6.411351 4.346486 46 H 5.886834 6.808554 8.348854 6.237222 3.919330 47 H 5.541175 6.935199 8.790393 7.421870 5.062967 48 H 6.781744 8.078529 9.854614 7.961965 5.593683 41 42 43 44 45 41 H 0.000000 42 H 4.290157 0.000000 43 H 4.955635 2.526311 0.000000 44 H 4.676774 6.339764 4.829014 0.000000 45 H 4.396498 7.161912 6.155183 1.774608 0.000000 46 H 3.487949 6.516757 6.210376 4.620260 4.354782 47 H 4.830149 6.895336 6.083666 4.737542 4.984867 48 H 3.414932 5.183787 4.722209 4.437434 4.817258 46 47 48 46 H 0.000000 47 H 1.773316 0.000000 48 H 1.770080 1.772042 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): 0.2496136 0.0681086 0.0645162 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 3130.6058534923 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.68D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-28393.chk" B after Tr= -0.057007 0.017514 -0.009876 Rot= 0.999997 0.000056 0.000727 0.002284 Ang= 0.27 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= 39574272. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 636. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2076 296. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 636. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1379 624. Error on total polarization charges = 0.00905 SCF Done: E(RM06L) = -1795.28604715 A.U. after 14 cycles NFock= 14 Conv=0.69D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000012827 -0.000594898 0.000501569 2 9 0.001254993 -0.000783420 0.000129003 3 9 0.001816182 -0.000755722 -0.001061042 4 8 0.002606612 -0.000440528 -0.000626012 5 7 -0.000934470 0.003612260 -0.000555780 6 7 0.000235212 0.000868112 0.001087372 7 7 0.001797504 0.000460365 -0.000131727 8 7 0.000595995 0.000203036 0.000101176 9 7 0.000472846 -0.001444555 0.000232233 10 6 0.001597673 -0.000192390 -0.000602259 11 6 -0.002052869 -0.001526596 0.001307859 12 6 -0.001224519 -0.000295183 -0.000310285 13 6 -0.001681960 -0.000932644 -0.000943895 14 6 -0.000484585 0.000374970 -0.000379390 15 6 -0.000367528 -0.000010117 -0.000055918 16 6 0.000714293 -0.000215270 -0.000020765 17 6 -0.000231515 -0.000047595 -0.000064858 18 6 -0.000430812 0.000300189 0.000270373 19 6 -0.000859165 0.002809800 -0.000375935 20 6 -0.000460331 0.000162932 -0.000250762 21 6 -0.000575553 0.000396912 0.001000883 22 6 -0.000563883 -0.000065019 0.001185477 23 6 0.000013538 -0.000878285 -0.000565560 24 6 0.000978154 -0.000532960 -0.000792206 25 6 0.000645270 -0.000229862 -0.000236129 26 6 0.000390526 -0.000481271 -0.000123737 27 6 -0.000351597 -0.000026601 -0.000350444 28 6 -0.001995643 0.000739393 0.001230933 29 6 0.000191874 0.000059490 -0.000065192 30 6 -0.000132511 0.000163622 -0.000010675 31 6 -0.001267282 0.000175813 0.000247912 32 1 0.000135265 -0.000067756 0.000006302 33 1 0.000772873 0.000162091 -0.000030196 34 1 -0.000882839 -0.000363030 0.000207760 35 1 0.000661340 -0.000730423 0.000497325 36 1 -0.000039101 0.000121726 0.000039237 37 1 0.000336878 -0.000278403 0.000072091 38 1 -0.000343897 0.000195795 -0.000132945 39 1 -0.000092178 0.000025736 -0.000364406 40 1 0.000255604 -0.000218905 0.000138391 41 1 0.000045767 -0.000266324 -0.000121019 42 1 -0.000177997 0.000104037 0.000020491 43 1 0.000220066 -0.000055291 -0.000054511 44 1 -0.000173233 0.000142862 0.000494398 45 1 -0.000416620 0.000367945 -0.000432406 46 1 -0.000021514 -0.000257532 0.000076537 47 1 0.000195693 0.000261261 -0.000062379 48 1 -0.000159729 -0.000017766 -0.000126888 ------------------------------------------------------------------- Cartesian Forces: Max 0.003612260 RMS 0.000771383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003362351 RMS 0.000692777 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 13 14 DE= 8.02D-04 DEPred=-2.01D-04 R=-4.00D+00 Trust test=-4.00D+00 RLast= 7.59D-01 DXMaxT set to 3.57D-01 ITU= -1 1 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00008 0.00322 0.00372 0.00522 0.00761 Eigenvalues --- 0.00964 0.01179 0.01226 0.01434 0.01613 Eigenvalues --- 0.01678 0.01816 0.01830 0.01979 0.02031 Eigenvalues --- 0.02049 0.02118 0.02132 0.02145 0.02152 Eigenvalues --- 0.02170 0.02174 0.02184 0.02193 0.02209 Eigenvalues --- 0.02217 0.02230 0.02237 0.02239 0.02256 Eigenvalues --- 0.02260 0.02312 0.02394 0.02454 0.02512 Eigenvalues --- 0.02596 0.04065 0.04306 0.04817 0.04973 Eigenvalues --- 0.05501 0.05535 0.05632 0.05837 0.05917 Eigenvalues --- 0.07183 0.08032 0.09062 0.09586 0.12162 Eigenvalues --- 0.14517 0.15840 0.15977 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16009 0.16031 0.16072 0.16365 0.16687 Eigenvalues --- 0.18593 0.19426 0.21007 0.21944 0.22218 Eigenvalues --- 0.22451 0.23247 0.23460 0.23584 0.23768 Eigenvalues --- 0.24363 0.24590 0.24676 0.24989 0.25003 Eigenvalues --- 0.25097 0.25142 0.25350 0.25942 0.26182 Eigenvalues --- 0.27533 0.29402 0.29622 0.29888 0.30325 Eigenvalues --- 0.31105 0.33521 0.34344 0.34443 0.34473 Eigenvalues --- 0.34564 0.34684 0.34964 0.35243 0.35386 Eigenvalues --- 0.35418 0.35459 0.35494 0.35528 0.35655 Eigenvalues --- 0.35689 0.35937 0.36057 0.36363 0.38154 Eigenvalues --- 0.38247 0.40576 0.41462 0.42244 0.42407 Eigenvalues --- 0.43065 0.43598 0.44891 0.45185 0.46605 Eigenvalues --- 0.46679 0.46719 0.46957 0.47135 0.47582 Eigenvalues --- 0.47982 0.48301 0.49226 0.50952 0.51897 Eigenvalues --- 0.53037 0.53477 0.54097 0.58173 0.60211 Eigenvalues --- 0.63591 0.89411 1.23932 Eigenvalue 1 is 8.02D-05 Eigenvector: D65 D67 D63 A85 D9 1 -0.37841 -0.34112 -0.32349 -0.25017 0.17771 D12 D66 D27 D2 A84 1 -0.17282 -0.16317 -0.15442 0.14496 0.13760 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.43406948D-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 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: 0.31313 0.68687 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.17188268 RMS(Int)= 0.01024949 Iteration 2 RMS(Cart)= 0.02216172 RMS(Int)= 0.00021775 Iteration 3 RMS(Cart)= 0.00029678 RMS(Int)= 0.00017523 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00017523 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29119 0.00038 0.00177 -0.00444 -0.00249 3.28869 R2 3.23848 -0.00059 -0.00119 -0.00192 -0.00324 3.23523 R3 2.57663 -0.00114 -0.00317 -0.00106 -0.00423 2.57240 R4 2.54115 0.00222 0.00230 0.00497 0.00728 2.54843 R5 2.65974 0.00176 0.00152 0.00685 0.00837 2.66811 R6 1.83805 0.00050 0.00090 0.00553 0.00643 1.84448 R7 2.56462 0.00133 0.00171 -0.00008 0.00164 2.56626 R8 2.55363 -0.00085 -0.00188 0.00099 -0.00085 2.55278 R9 2.72519 0.00312 0.00412 0.00036 0.00447 2.72966 R10 2.50797 -0.00034 -0.00094 0.00307 0.00211 2.51008 R11 2.56833 -0.00002 0.00072 -0.00623 -0.00555 2.56278 R12 2.49506 0.00271 0.00287 -0.00301 -0.00013 2.49492 R13 2.47048 0.00029 -0.00003 -0.00361 -0.00345 2.46703 R14 2.60430 0.00060 0.00085 0.00049 0.00131 2.60561 R15 2.20839 0.00112 0.00077 -0.00307 -0.00230 2.20609 R16 2.04349 0.00012 0.00001 0.00092 0.00093 2.04443 R17 2.04544 -0.00068 -0.00070 0.00438 0.00367 2.04911 R18 2.92970 0.00324 0.00062 -0.00165 -0.00103 2.92867 R19 2.06452 0.00024 -0.00076 0.00280 0.00205 2.06657 R20 2.06715 -0.00062 -0.00162 0.00318 0.00156 2.06871 R21 2.96048 0.00025 -0.00144 -0.01557 -0.01702 2.94346 R22 2.87122 -0.00023 0.00032 0.00445 0.00477 2.87599 R23 2.88504 0.00011 0.00130 -0.00043 0.00087 2.88591 R24 2.83201 0.00073 0.00174 -0.00612 -0.00438 2.82763 R25 2.07073 -0.00107 -0.00172 0.00150 -0.00021 2.07052 R26 2.06365 0.00015 0.00048 -0.00055 -0.00006 2.06359 R27 2.06481 -0.00031 -0.00066 0.00388 0.00322 2.06803 R28 2.06532 0.00011 0.00012 0.00054 0.00066 2.06599 R29 2.59958 -0.00016 -0.00042 0.00202 0.00139 2.60097 R30 2.04175 0.00005 -0.00000 0.00055 0.00055 2.04230 R31 2.76646 -0.00015 -0.00010 -0.00333 -0.00343 2.76303 R32 2.69323 -0.00099 -0.00186 0.00738 0.00552 2.69875 R33 2.65154 0.00095 0.00140 -0.00419 -0.00278 2.64876 R34 2.65031 0.00109 0.00170 -0.00857 -0.00686 2.64344 R35 2.61462 -0.00034 -0.00026 0.00050 0.00024 2.61485 R36 2.05242 -0.00037 -0.00081 0.00285 0.00204 2.05446 R37 2.65239 0.00098 0.00142 -0.00715 -0.00574 2.64665 R38 2.05017 -0.00008 -0.00028 0.00114 0.00086 2.05103 R39 2.65017 0.00069 0.00103 -0.00360 -0.00258 2.64759 R40 2.61750 -0.00046 -0.00039 0.00130 0.00091 2.61841 R41 2.05018 0.00004 -0.00005 -0.00044 -0.00049 2.04970 R42 2.04979 -0.00010 -0.00025 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2.14721 A84 3.13041 0.00094 0.00942 -0.06110 -0.05168 3.07873 A85 3.11630 0.00174 0.01346 0.11504 0.12850 3.24480 D1 -0.00200 0.00003 0.00041 0.02219 0.02258 0.02058 D2 -3.11876 -0.00010 -0.00881 -0.06180 -0.06997 3.09445 D3 0.00557 -0.00008 -0.00016 -0.02086 -0.02096 -0.01539 D4 -3.11588 -0.00000 -0.00138 -0.01198 -0.01339 -3.12927 D5 1.22354 0.00003 0.00140 0.01643 0.01781 1.24134 D6 -0.87247 0.00043 -0.00276 0.03469 0.03195 -0.84052 D7 -2.96080 0.00054 -0.00744 0.02996 0.02254 -2.93826 D8 0.01798 -0.00045 -0.00576 -0.00465 -0.01044 0.00753 D9 3.03250 0.00018 0.01733 -0.06787 -0.05037 2.98213 D10 -0.01920 0.00036 0.00539 0.00062 0.00605 -0.01315 D11 3.12994 0.00018 0.01075 -0.01917 -0.00856 3.12138 D12 -3.02560 0.00023 -0.01752 0.06493 0.04754 -2.97806 D13 0.12354 0.00005 -0.01216 0.04514 0.03293 0.15647 D14 -1.21873 -0.00009 -0.12173 0.02929 -0.09237 -1.31111 D15 2.94178 -0.00103 -0.13069 0.03129 -0.09934 2.84244 D16 0.89908 -0.00010 -0.12883 0.03356 -0.09535 0.80374 D17 1.77218 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1.42001 -0.00020 -0.13088 -0.06294 -0.19380 1.22621 D36 -0.72363 -0.00043 -0.13487 -0.06315 -0.19806 -0.92170 D37 1.38493 -0.00073 -0.13160 -0.07103 -0.20262 1.18231 D38 -2.78240 -0.00089 -0.12904 -0.06426 -0.19332 -2.97572 D39 -0.96209 -0.00004 -0.02146 -0.02935 -0.05099 -1.01308 D40 1.17354 0.00003 -0.01937 -0.02431 -0.04353 1.13001 D41 -3.05211 -0.00000 -0.01903 -0.02988 -0.04892 -3.10103 D42 -3.06695 -0.00020 -0.02352 -0.01734 -0.04104 -3.10799 D43 -0.93131 -0.00013 -0.02143 -0.01231 -0.03358 -0.96490 D44 1.12622 -0.00016 -0.02109 -0.01787 -0.03897 1.08725 D45 1.09335 -0.00014 -0.01979 -0.03050 -0.05044 1.04291 D46 -3.05420 -0.00007 -0.01771 -0.02547 -0.04299 -3.09719 D47 -0.99667 -0.00010 -0.01737 -0.03103 -0.04837 -1.04504 D48 0.01676 -0.00001 -0.00808 -0.04036 -0.04845 -0.03169 D49 -3.10366 -0.00014 -0.00550 -0.01040 -0.01589 -3.11956 D50 2.10559 0.00070 -0.01316 -0.03921 -0.05241 2.05319 D51 -1.01483 0.00058 -0.01057 -0.00925 -0.01986 -1.03468 D52 -2.07285 0.00028 -0.01123 -0.04362 -0.05481 -2.12766 D53 1.08992 0.00016 -0.00865 -0.01366 -0.02226 1.06766 D54 1.01949 0.00008 0.00057 0.00481 0.00531 1.02480 D55 3.11703 0.00003 0.00027 0.00427 0.00447 3.12150 D56 -1.06845 -0.00012 -0.00187 0.00849 0.00656 -1.06189 D57 -1.10827 0.00003 -0.00446 -0.02517 -0.02953 -1.13780 D58 0.98927 -0.00002 -0.00476 -0.02571 -0.03038 0.95889 D59 3.08698 -0.00017 -0.00690 -0.02148 -0.02829 3.05869 D60 3.09004 0.00022 0.00135 -0.00150 -0.00017 3.08987 D61 -1.09560 0.00017 0.00104 -0.00204 -0.00102 -1.09662 D62 1.00210 0.00002 -0.00109 0.00219 0.00107 1.00318 D63 2.15949 0.00015 0.05128 0.12573 0.17704 2.33653 D64 -0.95507 0.00003 0.04129 0.03439 0.07574 -0.87932 D65 -1.98240 0.00044 0.05334 0.15054 0.20371 -1.77869 D66 1.18623 0.00032 0.04335 0.05919 0.10241 1.28864 D67 0.11217 0.00013 0.04757 0.13273 0.18038 0.29255 D68 -3.00239 0.00001 0.03758 0.04138 0.07908 -2.92330 D69 -0.00809 0.00011 -0.00011 0.01637 0.01616 0.00807 D70 3.13609 0.00021 0.00216 0.03744 0.03952 -3.10758 D71 3.11120 0.00003 0.00125 0.00651 0.00774 3.11894 D72 -0.02781 0.00013 0.00352 0.02758 0.03109 0.00328 D73 3.01997 -0.00001 -0.00640 0.01327 0.00693 3.02690 D74 -0.11936 -0.00008 -0.00692 -0.01244 -0.01933 -0.13869 D75 -0.12434 -0.00012 -0.00878 -0.00887 -0.01768 -0.14201 D76 3.01952 -0.00019 -0.00930 -0.03458 -0.04394 2.97558 D77 3.14005 -0.00007 -0.00043 -0.03273 -0.03317 3.10688 D78 -0.01419 -0.00002 0.00054 -0.02876 -0.02821 -0.04240 D79 -0.00377 -0.00000 0.00008 -0.00741 -0.00735 -0.01112 D80 3.12518 0.00004 0.00105 -0.00343 -0.00239 3.12278 D81 3.14121 0.00008 0.00035 0.03871 0.03906 -3.10292 D82 -0.00486 0.00002 -0.00002 0.02474 0.02469 0.01983 D83 0.00182 0.00001 -0.00015 0.01369 0.01354 0.01536 D84 3.13893 -0.00005 -0.00052 -0.00028 -0.00082 3.13811 D85 0.00253 0.00002 0.00038 -0.00267 -0.00229 0.00023 D86 3.13942 0.00000 -0.00020 0.00418 0.00398 -3.13978 D87 -3.12656 -0.00003 -0.00058 -0.00663 -0.00721 -3.13378 D88 0.01033 -0.00004 -0.00116 0.00022 -0.00094 0.00939 D89 3.14143 -0.00008 -0.00105 0.00501 0.00395 -3.13781 D90 0.00071 -0.00005 -0.00077 0.00668 0.00591 0.00662 D91 0.00449 -0.00006 -0.00047 -0.00180 -0.00227 0.00222 D92 -3.13623 -0.00004 -0.00019 -0.00013 -0.00031 -3.13653 D93 3.13983 0.00009 0.00099 0.00120 0.00219 -3.14116 D94 -0.00046 0.00008 0.00110 0.00486 0.00596 0.00550 D95 -0.00264 0.00007 0.00071 -0.00048 0.00022 -0.00241 D96 3.14026 0.00006 0.00082 0.00319 0.00399 -3.13893 D97 0.00136 -0.00005 -0.00025 -0.00983 -0.01009 -0.00874 D98 -3.13571 0.00001 0.00011 0.00428 0.00436 -3.13135 D99 -3.14155 -0.00004 -0.00037 -0.01353 -0.01390 3.12774 D100 0.00457 0.00002 -0.00000 0.00058 0.00055 0.00512 D101 -3.13244 0.00006 0.00643 0.03042 0.03658 -3.09587 D102 0.00258 0.00009 0.00847 0.01457 0.02281 0.02540 D103 -0.01093 0.00014 0.00399 0.00222 0.00625 -0.00468 D104 3.12409 0.00018 0.00602 -0.01363 -0.00751 3.11659 D105 0.01189 0.00014 -0.00578 -0.01713 -0.02308 -0.01119 D106 3.13400 -0.00006 -0.00775 -0.02807 -0.03612 3.09789 D107 -3.10926 -0.00000 -0.00329 0.01200 0.00884 -3.10042 D108 0.01286 -0.00021 -0.00527 0.00106 -0.00419 0.00866 D109 -3.13971 -0.00004 -0.00102 -0.00070 -0.00172 -3.14143 D110 0.00119 0.00000 -0.00017 0.00031 0.00009 0.00128 D111 0.00850 -0.00008 -0.00307 0.01529 0.01218 0.02068 D112 -3.13379 -0.00004 -0.00223 0.01630 0.01398 -3.11980 D113 -3.13492 -0.00005 -0.00180 -0.00506 -0.00689 3.14137 D114 -0.00007 -0.00000 -0.00023 0.00140 0.00115 0.00108 D115 0.00736 -0.00009 -0.00265 -0.00608 -0.00870 -0.00134 D116 -3.14097 -0.00005 -0.00108 0.00038 -0.00066 3.14156 D117 -0.00566 0.00003 0.00148 0.00912 0.01063 0.00497 D118 3.13111 0.00000 0.00183 0.00223 0.00406 3.13517 D119 -3.14041 -0.00002 -0.00011 0.00255 0.00248 -3.13794 D120 -0.00364 -0.00004 0.00024 -0.00434 -0.00410 -0.00774 D121 3.11780 -0.00010 0.00060 -0.01743 -0.01688 3.10093 D122 -0.00456 0.00012 0.00254 -0.00686 -0.00439 -0.00895 D123 -0.01908 -0.00008 0.00025 -0.01070 -0.01044 -0.02952 D124 -3.14144 0.00015 0.00220 -0.00013 0.00205 -3.13939 Item Value Threshold Converged? Maximum Force 0.003362 0.000002 NO RMS Force 0.000693 0.000001 NO Maximum Displacement 0.970978 0.000006 NO RMS Displacement 0.181312 0.000004 NO Predicted change in Energy=-1.124430D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.876381 8.106350 6.765332 2 9 0 -1.882444 10.886125 2.879237 3 9 0 2.460732 9.372060 -0.004244 4 8 0 1.203366 8.401456 4.484772 5 7 0 1.080332 11.360790 4.944592 6 7 0 2.374254 11.139853 5.292635 7 7 0 2.194017 13.010333 4.006188 8 7 0 -0.424923 7.377175 6.581071 9 7 0 3.406893 3.688732 12.079843 10 6 0 2.988069 12.158717 4.701474 11 6 0 1.002017 12.468489 4.175357 12 6 0 0.033115 10.398201 5.196113 13 6 0 0.057522 9.186229 4.230527 14 6 0 -1.236170 8.349814 4.460582 15 6 0 -1.272945 7.103567 3.578690 16 6 0 -1.377750 7.947820 5.894916 17 6 0 -2.137043 7.386878 8.131614 18 6 0 -0.829974 7.053071 7.858591 19 6 0 2.766469 4.333429 11.346992 20 6 0 0.100125 6.385841 8.768286 21 6 0 -0.228363 6.163745 10.112694 22 6 0 0.639269 5.495598 10.958553 23 6 0 1.869307 5.027651 10.479423 24 6 0 2.208417 5.253074 9.138858 25 6 0 1.335927 5.927418 8.299859 26 6 0 0.151610 9.638169 2.780320 27 6 0 1.261958 9.279601 2.015352 28 6 0 1.376922 9.734668 0.711660 29 6 0 0.428874 10.545635 0.113484 30 6 0 -0.684810 10.911376 0.865290 31 6 0 -0.800862 10.462160 2.169693 32 1 0 4.057648 12.295188 4.789836 33 1 0 0.068961 12.833908 3.761016 34 1 0 1.052564 7.961024 5.342655 35 1 0 -2.084662 8.995591 4.208536 36 1 0 -2.702959 7.227560 9.038449 37 1 0 -1.173936 6.523582 10.510629 38 1 0 0.375004 5.327085 11.997675 39 1 0 3.158847 4.890385 8.762549 40 1 0 1.601540 6.089926 7.259965 41 1 0 2.036028 8.663147 2.452455 42 1 0 0.557019 10.879646 -0.908788 43 1 0 -1.459188 11.549989 0.453846 44 1 0 -0.914043 10.938109 5.110586 45 1 0 0.136774 10.033778 6.223173 46 1 0 -0.403490 6.474969 3.782124 47 1 0 -2.177456 6.517013 3.766916 48 1 0 -1.255540 7.378082 2.520587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.880245 0.000000 3 F 8.712861 5.428630 0.000000 4 O 4.683202 4.274756 4.761754 0.000000 5 N 5.437100 3.642669 5.509221 2.997370 0.000000 6 N 6.240204 4.899831 5.584755 3.085845 1.358006 7 N 7.574355 4.732844 5.421414 4.738373 2.200429 8 N 2.564234 5.304778 7.461430 2.845162 4.562132 9 N 9.340178 12.823054 13.387329 9.205999 10.732436 10 C 7.421116 5.353684 5.494299 4.165230 2.082127 11 C 6.385781 3.536087 5.402294 4.083753 1.350871 12 C 4.022461 3.045546 5.830094 2.421257 1.444474 13 C 4.024819 2.911889 4.872702 1.411902 2.506939 14 C 2.839267 3.057973 5.886148 2.440202 3.829677 15 C 3.705572 3.894672 5.650117 2.938982 5.052480 16 C 1.740302 4.240598 7.180702 2.975980 4.312036 17 C 1.712012 6.316408 9.553672 5.048481 6.024997 18 C 2.548018 6.371339 8.833494 4.163565 5.540497 19 C 8.189524 11.672749 12.423036 8.129096 9.654925 20 C 3.978890 7.672290 9.562805 4.860899 6.350713 21 C 4.689408 8.795439 10.948833 6.223400 7.445216 22 C 6.062915 10.034549 11.769775 7.118431 8.412060 23 C 6.767158 10.303406 11.363579 6.910997 8.447810 24 C 6.295235 9.362118 10.031252 5.708148 7.494574 25 C 4.984582 8.020587 9.060290 4.548992 6.390984 26 C 5.234073 2.388421 3.627210 2.353892 2.917879 27 C 6.408173 3.635173 2.350398 2.621565 3.597886 28 C 7.575549 4.080161 1.348571 4.005489 4.544222 29 C 7.818050 3.620430 2.349380 4.930061 4.942518 30 C 6.890693 2.343277 3.608326 4.792239 4.467483 31 C 5.565745 1.361256 4.068453 3.690938 3.470805 32 H 8.338447 6.396916 5.837638 4.837473 3.124333 33 H 6.328567 2.894715 5.646427 4.632206 2.143315 34 H 4.181117 4.820676 5.706425 0.976056 3.423103 35 H 2.820421 2.319924 6.208852 3.352675 4.019096 36 H 2.443238 7.210703 10.631692 6.113377 6.939492 37 H 4.408030 8.818838 11.484214 6.744548 7.711101 38 H 6.758198 10.915352 12.835815 8.159759 9.308548 39 H 7.124275 9.796779 9.870634 5.869489 7.795073 40 H 4.935829 7.371055 8.017440 3.633650 5.780538 41 H 6.560693 4.525284 2.591968 2.211814 3.794914 42 H 8.852769 4.505569 2.591358 5.970735 5.896389 43 H 7.328160 2.549977 4.507659 5.766352 5.162534 44 H 3.822017 2.432986 6.324800 3.362986 2.045420 45 H 3.617737 3.998205 6.679773 2.612304 2.070274 46 H 4.204299 4.739283 5.561787 2.605197 5.236822 47 H 3.464821 4.468125 6.624630 3.936546 5.955021 48 H 4.601670 3.581620 4.915424 3.309310 5.214792 6 7 8 9 10 6 N 0.000000 7 N 2.277306 0.000000 8 N 4.863457 6.724681 0.000000 9 N 10.131720 12.391417 7.650093 0.000000 10 C 1.328278 1.356167 6.168026 11.240836 0.000000 11 C 2.212831 1.320257 5.809053 12.056055 2.077778 12 C 2.457702 3.592861 3.354774 10.187497 3.475030 13 C 3.211225 4.386195 3.005077 10.151479 4.200664 14 C 4.638081 5.804575 2.469944 10.066621 5.692975 15 C 5.703620 6.862395 3.131819 10.287448 6.706074 16 C 4.962797 6.477179 1.305498 8.904267 6.181937 17 C 6.518928 8.209778 2.309899 7.745969 7.797633 18 C 5.792495 7.711971 1.378828 6.862128 7.114244 19 C 9.117921 11.379971 6.493333 1.167411 10.268746 20 C 6.312879 8.422935 2.458115 5.401437 7.629238 21 C 7.400557 9.488577 3.739440 4.817723 8.692895 22 C 8.183546 10.354895 4.882130 3.490244 9.437428 23 C 8.032232 10.282578 5.097147 2.591953 9.245995 24 C 7.033854 9.301589 4.241292 3.540184 8.245371 25 C 6.106636 8.327041 2.855980 4.856840 7.382888 26 C 3.675178 4.128640 4.459843 11.509727 4.253175 27 C 3.929163 4.330188 5.225953 11.711215 4.299305 28 C 4.894338 4.717154 6.576808 13.034942 4.938667 29 C 5.564280 4.933925 7.252434 14.109553 5.495559 30 C 5.386229 4.749580 6.725197 13.952592 5.455475 31 C 4.504819 4.339954 5.396176 12.719890 4.862532 32 H 2.102717 2.144447 6.891213 11.297733 1.081865 33 H 3.245005 2.146415 6.162189 12.805426 3.140308 34 H 3.443010 5.346454 2.014330 8.317755 4.666682 35 H 5.065083 5.870791 3.317066 10.967106 5.998413 36 H 7.423965 9.096399 3.354182 7.687892 8.689848 37 H 7.818381 9.784109 4.090363 5.610953 9.100732 38 H 9.096309 11.234098 5.846568 3.447217 10.331208 39 H 7.191088 9.459779 4.877129 3.536939 8.327674 40 H 5.474417 7.670080 2.494887 5.679459 6.730421 41 H 3.783529 4.619207 4.975488 10.922943 4.264209 42 H 6.467433 5.601480 8.326434 15.117393 6.246684 43 H 6.186871 5.300722 7.484983 14.854020 6.179886 44 H 3.299506 3.895361 3.883532 10.945068 4.108982 45 H 2.663761 4.243483 2.738820 9.233302 3.867921 46 H 5.635481 7.036208 2.940840 9.546428 6.682280 47 H 6.664573 7.831361 3.425013 10.406195 7.706158 48 H 5.916974 6.769690 4.144570 11.257396 6.754181 11 12 13 14 15 11 C 0.000000 12 C 2.503359 0.000000 13 C 3.415895 1.549783 0.000000 14 C 4.696203 2.519520 1.557612 0.000000 15 C 5.857803 3.895698 2.555879 1.527159 0.000000 16 C 5.390420 2.912599 2.522669 1.496315 2.467518 17 C 7.164387 4.732316 4.824133 3.900678 4.642848 18 C 6.800673 4.361606 4.301263 3.659645 4.303059 19 C 10.987486 9.060132 9.029515 8.920488 9.183520 20 C 7.675090 5.372517 5.332471 4.919267 5.415935 21 C 8.747320 6.493979 6.619444 6.143366 6.683383 22 C 9.734708 7.590037 7.695813 7.340807 7.791310 23 C 9.790787 7.754210 7.721726 7.543686 7.861507 24 C 8.840473 6.837361 6.647389 6.583407 6.816133 25 C 7.740066 5.596290 5.367833 5.217636 5.520776 26 C 3.268032 2.535300 1.521907 2.531615 3.015122 27 C 3.860336 3.588671 2.523169 3.617222 3.688480 28 C 4.428491 4.728257 3.797897 4.774985 4.707903 29 C 4.530416 5.100145 4.351543 5.146966 5.172203 30 C 4.028216 4.419818 3.853830 4.448789 4.712521 31 C 3.361311 3.139877 2.571353 3.146375 3.672640 32 H 3.121618 4.467716 5.097005 6.610514 7.538901 33 H 1.084344 2.827270 3.677789 4.722273 5.888189 34 H 4.656434 2.645861 1.930820 2.483448 3.042170 35 H 4.646472 2.725363 2.150763 1.095671 2.152985 36 H 8.052568 5.683539 5.879860 4.936374 5.645288 37 H 8.956136 6.686833 6.931513 6.319974 6.956864 38 H 10.610441 8.490839 8.678847 8.278922 8.760761 39 H 9.117122 7.268129 6.972211 7.056256 7.170171 40 H 7.110577 5.027989 4.598759 4.582165 4.779322 41 H 4.303277 3.814411 2.711022 3.852017 3.827532 42 H 5.345182 6.146225 5.434125 6.200460 6.143696 43 H 4.555306 5.103203 4.706494 5.132718 5.437831 44 H 2.624500 1.093583 2.188041 2.688037 4.144783 45 H 3.296971 1.094716 2.166855 2.797756 4.191269 46 H 6.168660 4.193058 2.786491 2.160718 1.092004 47 H 6.759876 4.689653 3.512090 2.174017 1.094355 48 H 5.809223 4.235586 2.813792 2.169843 1.093273 16 17 18 19 20 16 C 0.000000 17 C 2.427756 0.000000 18 C 2.226354 1.376372 0.000000 19 C 7.743611 6.611100 5.700859 0.000000 20 C 3.588892 2.532262 1.462131 4.239282 0.000000 21 C 4.721617 3.010614 2.496761 3.720560 1.401665 22 C 5.976804 4.390494 3.767515 2.454893 2.424970 23 C 6.331546 5.208552 4.272846 1.428117 2.811170 24 C 5.535830 4.944763 3.756447 2.456221 2.421854 25 C 4.150882 3.770922 2.480512 3.724550 1.398850 26 C 3.859655 6.240400 5.782307 10.409881 6.814398 27 C 4.877778 7.248743 6.593713 10.668068 7.438133 28 C 6.135730 8.539074 7.946066 12.008934 8.817827 29 C 6.590713 8.991779 8.588910 13.047895 9.608203 30 C 5.878773 8.205518 7.988357 12.847054 9.140784 31 C 4.531224 6.840120 6.632216 11.597845 7.808302 32 H 7.047295 8.580978 7.796531 10.394856 8.149259 33 H 5.524524 7.323846 7.142569 11.708190 8.164024 34 H 2.492307 4.275691 3.270820 7.221425 3.888867 35 H 2.107469 4.240429 4.320940 9.809525 5.689939 36 H 3.486653 1.080737 2.220492 6.604544 2.939177 37 H 4.834750 2.707872 2.726165 4.585091 2.162860 38 H 6.869066 5.049709 4.643600 2.670177 3.409616 39 H 6.176726 5.888720 4.626559 2.672734 3.404732 40 H 3.767134 4.052020 2.682958 4.598492 2.148684 41 H 4.900624 7.162139 6.327134 9.919314 6.987386 42 H 7.656979 10.059138 9.666093 14.069071 10.679363 43 H 6.525910 8.760085 8.686105 13.733009 9.911094 44 H 3.126025 4.820123 4.759425 9.801057 5.927094 45 H 2.598607 3.977244 3.534658 8.103258 4.448189 46 H 2.753609 4.770204 4.139284 8.477149 5.012323 47 H 2.686097 4.450717 4.341067 9.309564 5.497116 48 H 3.424271 5.679855 5.364795 10.166213 6.469630 21 22 23 24 25 21 C 0.000000 22 C 1.383721 0.000000 23 C 2.413591 1.400548 0.000000 24 C 2.777692 2.415022 1.401044 0.000000 25 C 2.406081 2.782168 2.417556 1.385604 0.000000 26 C 8.122790 9.180534 9.136933 7.993155 6.755560 27 C 8.803213 9.730739 9.491494 8.237296 7.123035 28 C 10.183706 11.113625 10.853923 9.580905 8.489852 29 C 10.936961 11.965061 11.831132 10.612981 9.442850 30 C 10.404942 11.530733 11.557391 10.432597 9.175840 31 C 9.049607 10.197293 10.281795 9.206498 7.918882 32 H 9.181356 9.796571 9.485638 8.480862 7.763796 33 H 9.215384 10.294688 10.455424 9.537688 8.360975 34 H 5.255878 6.147150 5.971443 4.804180 3.600125 35 H 6.806194 8.076663 8.408475 7.532930 6.152482 36 H 2.899884 4.225752 5.274621 5.294364 4.306795 37 H 1.087172 2.131923 3.391181 3.864744 3.397400 38 H 2.148769 1.085360 2.151208 3.397015 3.867508 39 H 3.862322 3.396615 2.151607 1.084653 2.147687 40 H 3.389994 3.867654 3.400741 2.144495 1.085513 41 H 8.369811 9.183573 8.813447 7.507750 6.493573 42 H 12.013726 13.031827 12.870870 11.633599 10.484771 43 H 11.127439 12.304798 12.414990 11.337191 10.049174 44 H 6.948798 8.138331 8.456061 7.635205 6.351445 45 H 5.498986 6.578100 6.795487 5.970599 4.755290 46 H 6.340635 7.317627 7.219013 6.083559 4.871890 47 H 6.647756 7.790820 7.978236 7.049198 5.765332 48 H 7.756919 8.850612 8.867484 7.766349 6.497700 26 27 28 29 30 26 C 0.000000 27 C 1.395213 0.000000 28 C 2.406253 1.385610 0.000000 29 C 2.830615 2.431866 1.383575 0.000000 30 C 2.447038 2.788412 2.378863 1.392577 0.000000 31 C 1.399653 2.382749 2.719899 2.397335 1.384460 32 H 5.133716 4.960586 5.511268 6.172294 6.309351 33 H 3.343852 4.135660 4.540333 4.320905 3.556618 34 H 3.192193 3.585169 4.969621 5.866297 5.636475 35 H 2.730132 4.011307 4.975635 5.048757 4.099648 36 H 7.288606 8.321979 9.605542 10.023622 9.189339 37 H 8.438922 9.257373 10.622511 11.262617 10.607759 38 H 10.178163 10.772922 12.157498 12.979606 12.499501 39 H 8.208045 8.269708 9.563427 10.688355 10.648603 40 H 5.895723 6.147789 7.497659 8.502981 8.328604 41 H 2.146904 1.081785 2.147776 3.405509 3.869960 42 H 3.913456 3.407004 2.146874 1.083062 2.165756 43 H 3.414997 3.872673 3.377186 2.165491 1.084792 44 H 2.873256 4.131114 5.103659 5.189267 4.251564 45 H 3.465540 4.420473 5.657227 6.138047 5.491092 46 H 3.364161 3.709604 4.819051 5.542749 5.316838 47 H 4.017404 4.746518 5.685199 6.030780 5.473376 48 H 2.674981 3.195126 3.969328 4.320276 3.943337 31 32 33 34 35 31 C 0.000000 32 H 5.816379 0.000000 33 H 2.985647 4.154312 0.000000 34 H 4.445060 5.302934 5.216709 0.000000 35 H 2.820611 6.996658 4.423918 3.492670 0.000000 36 H 7.826904 9.457133 8.183275 5.319851 5.180375 37 H 9.231620 9.664801 9.323213 5.807882 6.830566 38 H 11.150825 10.680321 11.148480 7.189299 8.954249 39 H 9.496827 8.451118 9.882423 5.055781 8.067598 40 H 7.127330 7.116128 7.750661 2.734677 5.598410 41 H 3.371105 4.768859 4.793426 3.132640 4.491595 42 H 3.390454 6.836116 5.085706 6.916969 6.059302 43 H 2.135625 7.056318 3.862780 6.564299 4.584088 44 H 2.981306 5.163550 2.526201 3.575533 2.440783 45 H 4.182508 4.747808 3.729282 2.431109 3.173543 46 H 4.319205 7.402174 6.376501 2.600714 3.059690 47 H 4.473289 8.562137 6.704445 3.873132 2.519323 48 H 3.137100 7.586659 5.749696 3.692050 2.480515 36 37 38 39 40 36 H 0.000000 37 H 2.236250 0.000000 38 H 4.673615 2.458073 0.000000 39 H 6.316588 4.949356 4.290284 0.000000 40 H 4.794364 4.296294 4.953001 2.474240 0.000000 41 H 8.239795 8.933968 10.246929 7.437186 5.470137 42 H 11.086600 12.344010 14.051365 11.669426 9.526855 43 H 9.691531 11.246556 13.241933 11.606512 9.246816 44 H 5.691793 6.979690 8.976482 8.154768 5.869657 45 H 4.885153 5.694007 7.453495 6.483506 4.332949 46 H 5.786442 6.772646 8.331805 6.325013 4.032838 47 H 5.345100 6.817974 8.699217 7.488551 5.163778 48 H 6.678339 8.036020 9.832623 8.039748 5.681897 41 42 43 44 45 41 H 0.000000 42 H 4.289322 0.000000 43 H 4.954274 2.524128 0.000000 44 H 4.576465 6.196797 4.728299 0.000000 45 H 4.438931 7.194232 6.175041 1.777606 0.000000 46 H 3.536579 6.506029 6.160175 4.684559 4.349222 47 H 4.907866 6.955007 6.068211 4.790381 4.874063 48 H 3.534184 5.225603 4.660225 4.415712 4.764494 46 47 48 46 H 0.000000 47 H 1.774529 0.000000 48 H 1.770050 1.773332 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): 0.2432795 0.0686744 0.0637790 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 3117.9981077008 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-28393.chk" B after Tr= 0.050536 -0.013541 -0.014254 Rot= 0.999998 -0.000567 -0.000040 -0.001643 Ang= -0.20 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 3.66D-15 for 1907. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2785 415. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1907. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 3200 2679. Error on total polarization charges = 0.00904 SCF Done: E(RM06L) = -1795.28528948 A.U. after 14 cycles NFock= 14 Conv=0.66D-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 -0.000520723 0.002113305 0.001249830 2 9 0.001726029 -0.001786753 0.001967289 3 9 0.000216623 -0.000095894 0.000453205 4 8 -0.000895386 -0.001613568 0.002196102 5 7 -0.000539494 0.001154819 -0.004389705 6 7 0.001028931 -0.000458518 -0.000904035 7 7 0.000474976 0.001089438 -0.000956102 8 7 0.002146538 0.000069562 0.000947807 9 7 0.005766523 0.000694498 0.002047712 10 6 0.002346000 -0.001405561 0.003207843 11 6 -0.003256371 0.000414808 -0.002739103 12 6 -0.001020364 0.001611323 0.001681233 13 6 0.001327453 -0.001935505 0.000459497 14 6 -0.004312383 0.001943168 -0.001541244 15 6 0.000210584 -0.000173987 -0.001527329 16 6 -0.000217653 -0.002567521 0.000106386 17 6 0.000298896 -0.001395934 0.000101452 18 6 -0.001543360 0.001711980 -0.000331956 19 6 -0.010909548 -0.002227986 -0.002688264 20 6 -0.001960244 0.000558937 0.000032588 21 6 -0.001721520 -0.000076889 0.002864457 22 6 -0.002224499 0.000210150 0.004061285 23 6 0.005185883 0.001939768 -0.001650887 24 6 0.002610731 0.000069539 -0.001863036 25 6 0.003250531 -0.002124532 -0.001661226 26 6 -0.000457737 0.003194016 0.001841433 27 6 -0.000455075 0.001246122 -0.000420961 28 6 0.002686517 -0.001388193 -0.001495986 29 6 -0.003536954 0.000719012 0.001011486 30 6 0.001007933 0.000480667 -0.001739349 31 6 0.001230350 -0.000636842 0.001439087 32 1 -0.000209349 -0.000281817 0.000518038 33 1 0.000489208 -0.001151460 0.001851744 34 1 0.000150936 0.001333017 -0.001677207 35 1 -0.000059381 -0.000777325 -0.000668057 36 1 0.000141911 -0.000187172 -0.000149556 37 1 0.000918517 -0.000523830 -0.000376339 38 1 -0.000624426 0.000675618 -0.000314470 39 1 0.000279577 0.000423698 -0.000616036 40 1 0.000066900 -0.000256615 0.000669172 41 1 0.000064640 -0.000471854 -0.000427366 42 1 0.000100343 0.000117181 -0.000332180 43 1 0.000366281 -0.000260281 0.000332676 44 1 -0.000551824 -0.001190704 0.000549755 45 1 -0.000241451 0.000860953 -0.001080456 46 1 0.000289437 -0.000526720 0.000106649 47 1 0.001121881 0.001007114 -0.000129125 48 1 -0.000246383 -0.000123233 -0.000016752 ------------------------------------------------------------------- Cartesian Forces: Max 0.010909548 RMS 0.001833590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007059480 RMS 0.001407731 Search for a local minimum. Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 11 12 15 13 DE= 1.56D-03 DEPred=-1.12D-03 R=-1.39D+00 Trust test=-1.39D+00 RLast= 3.68D-01 DXMaxT set to 1.78D-01 ITU= -1 -1 1 1 1 1 1 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00322 0.00403 0.00578 0.00718 Eigenvalues --- 0.01068 0.01213 0.01251 0.01475 0.01616 Eigenvalues --- 0.01776 0.01820 0.01878 0.02028 0.02033 Eigenvalues --- 0.02052 0.02117 0.02133 0.02150 0.02168 Eigenvalues --- 0.02174 0.02176 0.02190 0.02209 0.02216 Eigenvalues --- 0.02222 0.02230 0.02238 0.02247 0.02257 Eigenvalues --- 0.02260 0.02303 0.02429 0.02483 0.02544 Eigenvalues --- 0.03081 0.04142 0.04563 0.04914 0.05170 Eigenvalues --- 0.05449 0.05551 0.05663 0.05934 0.06658 Eigenvalues --- 0.07207 0.07709 0.09434 0.09685 0.12588 Eigenvalues --- 0.15247 0.15839 0.15976 0.15997 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16002 0.16003 Eigenvalues --- 0.16009 0.16026 0.16097 0.16635 0.16836 Eigenvalues --- 0.18806 0.19108 0.21385 0.22026 0.22392 Eigenvalues --- 0.22473 0.23178 0.23352 0.23473 0.23681 Eigenvalues --- 0.23983 0.24502 0.24642 0.24982 0.24992 Eigenvalues --- 0.25021 0.25147 0.25822 0.25936 0.26637 Eigenvalues --- 0.28162 0.29398 0.29636 0.30075 0.30294 Eigenvalues --- 0.31057 0.33575 0.34358 0.34458 0.34490 Eigenvalues --- 0.34563 0.34630 0.34941 0.35227 0.35390 Eigenvalues --- 0.35412 0.35451 0.35475 0.35529 0.35641 Eigenvalues --- 0.35704 0.35938 0.36057 0.36372 0.37715 Eigenvalues --- 0.38413 0.40153 0.41467 0.42220 0.42406 Eigenvalues --- 0.43016 0.43766 0.44935 0.45227 0.46568 Eigenvalues --- 0.46701 0.46783 0.46963 0.47253 0.47585 Eigenvalues --- 0.47983 0.48279 0.49050 0.51123 0.51848 Eigenvalues --- 0.52950 0.53557 0.54204 0.58135 0.59677 Eigenvalues --- 0.63410 0.85455 1.24083 RFO step: Lambda=-2.40772025D-04 EMin= 1.27786947D-06 Quartic linear search produced a step of -0.91230. Iteration 1 RMS(Cart)= 0.18626780 RMS(Int)= 0.01814109 Iteration 2 RMS(Cart)= 0.05716745 RMS(Int)= 0.00096297 Iteration 3 RMS(Cart)= 0.00204076 RMS(Int)= 0.00014687 Iteration 4 RMS(Cart)= 0.00000264 RMS(Int)= 0.00014687 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014687 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28869 0.00122 0.00462 -0.00300 0.00168 3.29038 R2 3.23523 0.00046 0.00138 0.00223 0.00356 3.23879 R3 2.57240 -0.00090 -0.00035 0.00517 0.00482 2.57722 R4 2.54843 -0.00004 -0.00358 -0.00370 -0.00728 2.54115 R5 2.66811 -0.00035 -0.00562 -0.00272 -0.00834 2.65977 R6 1.84448 -0.00210 -0.00467 -0.00170 -0.00637 1.83810 R7 2.56626 0.00118 0.00077 -0.00277 -0.00210 2.56416 R8 2.55278 -0.00051 -0.00171 0.00300 0.00117 2.55395 R9 2.72966 0.00042 0.00139 -0.00669 -0.00531 2.72435 R10 2.51008 -0.00151 -0.00317 0.00132 -0.00178 2.50830 R11 2.56278 0.00296 0.00601 -0.00056 0.00558 2.56837 R12 2.49492 0.00253 0.00393 -0.00444 -0.00050 2.49442 R13 2.46703 0.00151 0.00310 0.00047 0.00365 2.47068 R14 2.60561 0.00009 -0.00006 -0.00142 -0.00150 2.60411 R15 2.20609 0.00406 0.00312 -0.00096 0.00217 2.20825 R16 2.04443 -0.00020 -0.00084 -0.00010 -0.00094 2.04349 R17 2.04911 -0.00152 -0.00429 0.00073 -0.00356 2.04556 R18 2.92867 -0.00089 0.00177 -0.00130 0.00047 2.92914 R19 2.06657 -0.00015 -0.00287 0.00125 -0.00162 2.06495 R20 2.06871 -0.00132 -0.00358 0.00239 -0.00119 2.06753 R21 2.94346 0.00127 0.01361 0.00361 0.01721 2.96067 R22 2.87599 -0.00199 -0.00393 -0.00168 -0.00561 2.87038 R23 2.88591 0.00072 0.00093 -0.00209 -0.00117 2.88475 R24 2.82763 0.00249 0.00631 -0.00210 0.00420 2.83183 R25 2.07052 -0.00026 -0.00208 0.00280 0.00071 2.07123 R26 2.06359 0.00055 0.00070 -0.00068 0.00001 2.06360 R27 2.06803 -0.00149 -0.00381 0.00077 -0.00304 2.06499 R28 2.06599 -0.00002 -0.00044 -0.00028 -0.00072 2.06527 R29 2.60097 -0.00059 -0.00183 0.00060 -0.00130 2.59966 R30 2.04230 -0.00017 -0.00050 -0.00009 -0.00059 2.04171 R31 2.76303 0.00100 0.00300 0.00054 0.00354 2.76657 R32 2.69875 -0.00280 -0.00751 0.00252 -0.00498 2.69377 R33 2.64876 0.00252 0.00439 -0.00191 0.00249 2.65125 R34 2.64344 0.00432 0.00851 -0.00204 0.00648 2.64992 R35 2.61485 -0.00060 -0.00056 0.00046 -0.00009 2.61476 R36 2.05446 -0.00111 -0.00294 0.00105 -0.00188 2.05257 R37 2.64665 0.00361 0.00712 -0.00173 0.00539 2.65204 R38 2.05103 -0.00034 -0.00115 0.00032 -0.00084 2.05019 R39 2.64759 0.00202 0.00372 -0.00140 0.00231 2.64990 R40 2.61841 -0.00084 -0.00135 0.00059 -0.00076 2.61765 R41 2.04970 0.00032 0.00038 0.00010 0.00048 2.05017 R42 2.05132 -0.00066 -0.00173 0.00024 -0.00150 2.04982 R43 2.63657 0.00099 0.00113 -0.00064 0.00049 2.63706 R44 2.64496 -0.00504 -0.00807 -0.00214 -0.01020 2.63476 R45 2.61842 0.00103 0.00203 0.00042 0.00245 2.62087 R46 2.04428 0.00014 0.00136 -0.00050 0.00087 2.04514 R47 2.61458 0.00246 0.00605 0.00014 0.00618 2.62076 R48 2.63159 -0.00108 -0.00348 0.00039 -0.00310 2.62849 R49 2.04669 0.00036 0.00133 0.00001 0.00134 2.04803 R50 2.61625 0.00057 0.00135 -0.00105 0.00031 2.61656 R51 2.04996 -0.00054 -0.00145 0.00043 -0.00102 2.04894 A1 1.55978 -0.00006 -0.00014 -0.00101 -0.00104 1.55874 A2 1.85844 -0.00063 0.00030 0.00556 0.00586 1.86430 A3 1.91196 0.00098 0.00296 0.00138 0.00464 1.91661 A4 2.13853 -0.00265 -0.01625 0.01636 0.00100 2.13954 A5 2.21875 0.00173 0.02192 -0.02307 -0.00050 2.21825 A6 1.77363 0.00080 0.00143 -0.00369 -0.00250 1.77114 A7 1.77749 0.00048 0.00155 -0.00204 -0.00048 1.77701 A8 1.95553 -0.00037 -0.00149 0.00035 -0.00097 1.95456 A9 2.02559 -0.00094 -0.00254 0.00362 0.00110 2.02670 A10 2.11446 -0.00006 -0.00063 -0.00175 -0.00240 2.11206 A11 2.14304 0.00100 0.00322 -0.00182 0.00138 2.14442 A12 1.93601 -0.00134 -0.00337 0.00065 -0.00290 1.93311 A13 2.14576 -0.00080 -0.01050 -0.00556 -0.01593 2.12983 A14 2.20139 0.00214 0.01379 0.00489 0.01881 2.22020 A15 1.98366 -0.00415 -0.01757 0.00579 -0.01178 1.97188 A16 1.86011 0.00220 0.01927 -0.02261 -0.00345 1.85665 A17 1.89289 0.00098 -0.00859 0.02453 0.01597 1.90886 A18 1.92944 0.00017 0.00256 -0.00312 -0.00069 1.92875 A19 1.89940 0.00171 0.00830 -0.00632 0.00215 1.90155 A20 1.89625 -0.00084 -0.00387 0.00211 -0.00177 1.89448 A21 1.91268 0.00097 0.00328 0.00210 0.00542 1.91810 A22 1.92728 -0.00154 -0.00186 -0.00187 -0.00370 1.92358 A23 1.86134 0.00179 0.00382 0.00226 0.00607 1.86741 A24 1.89108 0.00197 0.01416 -0.00434 0.00982 1.90090 A25 1.94168 -0.00398 -0.01680 0.00907 -0.00774 1.93394 A26 1.93002 0.00072 -0.00299 -0.00705 -0.01009 1.91993 A27 1.95295 -0.00127 -0.01474 -0.00020 -0.01495 1.93800 A28 1.94382 -0.00191 -0.02078 -0.00878 -0.02954 1.91428 A29 1.86787 0.00141 0.01238 -0.00320 0.00925 1.87712 A30 1.90926 0.00219 0.01639 0.00177 0.01799 1.92724 A31 1.90656 -0.00067 -0.00043 0.00483 0.00429 1.91085 A32 1.88134 0.00029 0.00791 0.00601 0.01383 1.89518 A33 1.92090 0.00035 0.00398 -0.00093 0.00305 1.92395 A34 1.93689 -0.00054 -0.00370 0.00161 -0.00209 1.93480 A35 1.93222 0.00024 -0.00116 -0.00093 -0.00209 1.93013 A36 1.89390 0.00001 0.00013 0.00001 0.00013 1.89403 A37 1.88827 -0.00006 0.00205 -0.00187 0.00019 1.88846 A38 1.89041 -0.00001 -0.00123 0.00209 0.00086 1.89128 A39 1.98826 -0.00036 -0.00081 0.00140 0.00030 1.98857 A40 2.13701 0.00096 0.00465 0.00938 0.01347 2.15048 A41 2.15579 -0.00053 -0.00197 -0.00945 -0.01196 2.14383 A42 1.93235 0.00017 -0.00037 0.00054 0.00011 1.93246 A43 2.10071 0.00006 0.00139 -0.00044 0.00098 2.10168 A44 2.24973 -0.00020 -0.00082 -0.00008 -0.00087 2.24886 A45 1.98860 0.00064 0.00300 -0.00116 0.00180 1.99040 A46 2.09076 -0.00053 -0.00262 -0.00043 -0.00307 2.08770 A47 2.20353 -0.00010 -0.00013 0.00169 0.00155 2.20508 A48 2.11763 -0.00045 -0.00157 0.00171 0.00012 2.11775 A49 2.09808 -0.00029 -0.00140 -0.00025 -0.00167 2.09640 A50 2.06724 0.00075 0.00320 -0.00140 0.00179 2.06903 A51 2.11284 -0.00035 -0.00140 0.00077 -0.00062 2.11222 A52 2.09724 0.00025 -0.00074 -0.00132 -0.00206 2.09518 A53 2.07308 0.00010 0.00211 0.00053 0.00264 2.07572 A54 2.09775 -0.00127 -0.00503 0.00186 -0.00317 2.09457 A55 2.10314 -0.00034 -0.00230 0.00142 -0.00087 2.10226 A56 2.08230 0.00161 0.00732 -0.00328 0.00404 2.08634 A57 2.10171 -0.00206 -0.00515 0.00175 -0.00340 2.09832 A58 2.10299 -0.00038 -0.00440 0.00201 -0.00238 2.10061 A59 2.07847 0.00244 0.00955 -0.00376 0.00578 2.08426 A60 2.10049 -0.00163 -0.00706 0.00284 -0.00423 2.09627 A61 2.08317 0.00149 0.00614 -0.00368 0.00246 2.08563 A62 2.09951 0.00015 0.00093 0.00085 0.00178 2.10129 A63 2.10949 0.00007 0.00083 -0.00030 0.00053 2.11002 A64 2.08048 0.00025 -0.00090 -0.00258 -0.00349 2.07699 A65 2.09306 -0.00031 0.00020 0.00291 0.00310 2.09617 A66 2.08901 0.00613 0.01554 0.00142 0.01691 2.10593 A67 2.15133 -0.00669 -0.01484 -0.00200 -0.01689 2.13443 A68 2.04167 0.00057 0.00014 0.00088 0.00098 2.04265 A69 2.09150 -0.00024 0.00134 -0.00091 0.00043 2.09193 A70 2.08790 0.00051 0.00118 -0.00054 0.00065 2.08855 A71 2.10360 -0.00027 -0.00236 0.00144 -0.00091 2.10269 A72 2.06900 0.00010 0.00118 0.00125 0.00243 2.07144 A73 2.07006 0.00133 0.00465 -0.00090 0.00375 2.07381 A74 2.14412 -0.00143 -0.00583 -0.00035 -0.00619 2.13794 A75 2.05841 0.00029 0.00404 0.00064 0.00466 2.06307 A76 2.10338 -0.00020 -0.00350 -0.00188 -0.00538 2.09800 A77 2.12139 -0.00010 -0.00055 0.00125 0.00070 2.12209 A78 2.08342 -0.00049 -0.00332 -0.00125 -0.00457 2.07885 A79 2.11851 0.00037 0.00210 0.00164 0.00374 2.12225 A80 2.08120 0.00013 0.00127 -0.00040 0.00087 2.08207 A81 2.09053 -0.00456 -0.01161 -0.00206 -0.01368 2.07685 A82 2.04502 0.00326 0.00816 0.00119 0.00933 2.05435 A83 2.14721 0.00130 0.00365 0.00095 0.00460 2.15181 A84 3.07873 0.00577 0.05966 -0.00838 0.05129 3.13002 A85 3.24480 -0.00706 -0.09935 -0.05168 -0.15103 3.09377 D1 0.02058 -0.00086 -0.02006 -0.00480 -0.02488 -0.00429 D2 3.09445 0.00026 0.05213 0.01601 0.06875 -3.11998 D3 -0.01539 0.00094 0.01891 0.00414 0.02313 0.00773 D4 -3.12927 0.00014 0.01038 0.00380 0.01417 -3.11510 D5 1.24134 0.00158 -0.01438 0.00051 -0.01389 1.22746 D6 -0.84052 -0.00051 -0.03281 0.00570 -0.02712 -0.86765 D7 -2.93826 -0.00160 -0.03045 0.01389 -0.01653 -2.95479 D8 0.00753 0.00071 0.00188 0.00949 0.01128 0.01881 D9 2.98213 0.00131 0.06897 -0.02472 0.04538 3.02751 D10 -0.01315 -0.00050 0.00165 -0.00821 -0.00657 -0.01973 D11 3.12138 0.00032 0.02208 -0.01251 0.00935 3.13073 D12 -2.97806 -0.00060 -0.06663 0.02304 -0.04283 -3.02089 D13 0.15647 0.00022 -0.04619 0.01873 -0.02691 0.12956 D14 -1.31111 -0.00080 -0.07741 0.21156 0.13423 -1.17688 D15 2.84244 0.00004 -0.08296 0.22775 0.14470 2.98715 D16 0.80374 -0.00063 -0.08413 0.22482 0.14055 0.94429 D17 1.63275 -0.00027 0.00037 0.17450 0.17504 1.80779 D18 -0.49689 0.00056 -0.00518 0.19069 0.18552 -0.31137 D19 -2.53560 -0.00011 -0.00635 0.18776 0.18136 -2.35423 D20 0.00014 -0.00072 -0.00490 -0.00831 -0.01302 -0.01288 D21 3.12788 -0.00040 0.00014 -0.00450 -0.00436 3.12352 D22 -0.00765 0.00043 0.00587 0.00370 0.00939 0.00175 D23 -3.13513 0.00012 0.00077 -0.00018 0.00059 -3.13455 D24 0.01211 0.00005 -0.00426 0.00281 -0.00135 0.01076 D25 -3.12214 -0.00079 -0.02577 0.00734 -0.01812 -3.14026 D26 -0.01968 0.00053 0.01524 0.00401 0.01923 -0.00045 D27 -3.09272 -0.00068 -0.05779 -0.01789 -0.07511 3.11536 D28 0.00747 0.00023 -0.00016 -0.00074 -0.00080 0.00666 D29 3.12495 0.00043 0.01685 0.00353 0.02040 -3.13783 D30 1.18950 0.00019 -0.01499 0.27859 0.26360 1.45310 D31 -2.98967 0.00009 -0.00650 0.27492 0.26841 -2.72126 D32 -0.86452 -0.00021 -0.01158 0.26899 0.25744 -0.60708 D33 -3.00295 0.00031 -0.00044 0.25119 0.25076 -2.75219 D34 -0.89894 0.00021 0.00806 0.24752 0.25557 -0.64337 D35 1.22621 -0.00009 0.00298 0.24159 0.24461 1.47082 D36 -0.92170 0.00045 0.00156 0.24798 0.24951 -0.67219 D37 1.18231 0.00035 0.01005 0.24431 0.25432 1.43664 D38 -2.97572 0.00005 0.00497 0.23839 0.24336 -2.73236 D39 -1.01308 -0.00053 0.01802 0.04004 0.05800 -0.95508 D40 1.13001 -0.00001 0.01399 0.03579 0.04979 1.17980 D41 -3.10103 0.00013 0.01935 0.03629 0.05563 -3.04540 D42 -3.10799 -0.00202 0.00620 0.04129 0.04745 -3.06054 D43 -0.96490 -0.00150 0.00217 0.03703 0.03924 -0.92566 D44 1.08725 -0.00136 0.00754 0.03753 0.04507 1.13233 D45 1.04291 0.00117 0.01973 0.03730 0.05701 1.09991 D46 -3.09719 0.00169 0.01569 0.03305 0.04880 -3.04839 D47 -1.04504 0.00183 0.02106 0.03355 0.05463 -0.99041 D48 -0.03169 0.00036 0.03347 0.02074 0.05420 0.02251 D49 -3.11956 0.00024 0.00720 0.01396 0.02116 -3.09839 D50 2.05319 0.00039 0.03034 0.02978 0.06011 2.11330 D51 -1.03468 0.00028 0.00407 0.02300 0.02708 -1.00760 D52 -2.12766 0.00073 0.03509 0.02560 0.06068 -2.06698 D53 1.06766 0.00061 0.00882 0.01881 0.02765 1.09530 D54 1.02480 -0.00063 -0.00409 -0.00086 -0.00496 1.01985 D55 3.12150 -0.00072 -0.00372 -0.00042 -0.00414 3.11735 D56 -1.06189 -0.00093 -0.00846 0.00265 -0.00582 -1.06771 D57 -1.13780 0.00113 0.02102 0.00926 0.03031 -1.10749 D58 0.95889 0.00104 0.02139 0.00969 0.03112 0.99002 D59 3.05869 0.00083 0.01664 0.01277 0.02945 3.08814 D60 3.08987 -0.00010 0.00195 -0.00185 0.00007 3.08994 D61 -1.09662 -0.00019 0.00231 -0.00141 0.00088 -1.09573 D62 1.00318 -0.00040 -0.00243 0.00167 -0.00079 1.00239 D63 2.33653 0.00020 -0.09341 -0.09554 -0.18894 2.14759 D64 -0.87932 0.00144 -0.01426 -0.07221 -0.08650 -0.96583 D65 -1.77869 -0.00120 -0.11499 -0.10061 -0.21563 -1.99432 D66 1.28864 0.00005 -0.03584 -0.07728 -0.11319 1.17545 D67 0.29255 -0.00061 -0.10138 -0.09037 -0.19168 0.10088 D68 -2.92330 0.00064 -0.02224 -0.06704 -0.08923 -3.01254 D69 0.00807 -0.00087 -0.01489 -0.00288 -0.01787 -0.00980 D70 -3.10758 -0.00108 -0.03319 -0.00744 -0.04068 3.13492 D71 3.11894 0.00003 -0.00539 -0.00250 -0.00791 3.11102 D72 0.00328 -0.00018 -0.02369 -0.00706 -0.03073 -0.02744 D73 3.02690 -0.00036 -0.01483 0.01023 -0.00458 3.02232 D74 -0.13869 0.00011 0.00845 0.01318 0.02166 -0.11703 D75 -0.14201 -0.00012 0.00446 0.01502 0.01945 -0.12256 D76 2.97558 0.00034 0.02774 0.01797 0.04570 3.02128 D77 3.10688 0.00057 0.02969 0.00337 0.03307 3.13995 D78 -0.04240 0.00043 0.02645 0.00137 0.02783 -0.01456 D79 -0.01112 0.00013 0.00681 0.00045 0.00727 -0.00385 D80 3.12278 -0.00002 0.00357 -0.00155 0.00203 3.12482 D81 -3.10292 -0.00069 -0.03516 -0.00381 -0.03893 3.14133 D82 0.01983 -0.00033 -0.02255 -0.00188 -0.02442 -0.00459 D83 0.01536 -0.00026 -0.01255 -0.00090 -0.01344 0.00192 D84 3.13811 0.00011 0.00007 0.00103 0.00107 3.13918 D85 0.00023 -0.00003 0.00259 -0.00070 0.00190 0.00213 D86 -3.13978 -0.00010 -0.00390 -0.00003 -0.00393 3.13947 D87 -3.13378 0.00011 0.00581 0.00128 0.00710 -3.12668 D88 0.00939 0.00004 -0.00069 0.00195 0.00127 0.01066 D89 -3.13781 0.00020 -0.00500 0.00225 -0.00275 -3.14056 D90 0.00662 0.00008 -0.00642 0.00134 -0.00507 0.00154 D91 0.00222 0.00027 0.00145 0.00158 0.00303 0.00525 D92 -3.13653 0.00014 0.00003 0.00067 0.00070 -3.13583 D93 -3.14116 -0.00033 -0.00068 -0.00268 -0.00337 3.13865 D94 0.00550 -0.00028 -0.00397 -0.00275 -0.00672 -0.00122 D95 -0.00241 -0.00021 0.00074 -0.00177 -0.00104 -0.00345 D96 -3.13893 -0.00016 -0.00255 -0.00184 -0.00439 3.13987 D97 -0.00874 0.00031 0.00887 0.00156 0.01044 0.00170 D98 -3.13135 -0.00006 -0.00383 -0.00032 -0.00416 -3.13551 D99 3.12774 0.00026 0.01219 0.00162 0.01382 3.14156 D100 0.00512 -0.00011 -0.00051 -0.00026 -0.00078 0.00434 D101 -3.09587 -0.00022 -0.02482 -0.01423 -0.03911 -3.13497 D102 0.02540 0.00021 -0.00957 -0.01509 -0.02472 0.00068 D103 -0.00468 -0.00035 -0.00041 -0.00795 -0.00834 -0.01301 D104 3.11659 0.00009 0.01485 -0.00882 0.00605 3.12264 D105 -0.01119 0.00030 0.01338 0.01368 0.02703 0.01583 D106 3.09789 0.00046 0.02265 0.01633 0.03892 3.13680 D107 -3.10042 0.00002 -0.01244 0.00705 -0.00536 -3.10578 D108 0.00866 0.00017 -0.00317 0.00969 0.00653 0.01519 D109 -3.14143 0.00013 0.00021 0.00244 0.00265 -3.13878 D110 0.00128 0.00019 -0.00031 0.00065 0.00033 0.00161 D111 0.02068 -0.00032 -0.01519 0.00334 -0.01187 0.00880 D112 -3.11980 -0.00025 -0.01571 0.00155 -0.01419 -3.13399 D113 3.14137 0.00021 0.00390 0.00362 0.00750 -3.13431 D114 0.00108 -0.00002 -0.00136 -0.00001 -0.00137 -0.00029 D115 -0.00134 0.00015 0.00442 0.00541 0.00982 0.00849 D116 3.14156 -0.00008 -0.00084 0.00178 0.00095 -3.14068 D117 0.00497 -0.00033 -0.00774 -0.00381 -0.01155 -0.00658 D118 3.13517 -0.00017 -0.00127 -0.00418 -0.00546 3.12972 D119 -3.13794 -0.00010 -0.00241 -0.00015 -0.00255 -3.14049 D120 -0.00774 0.00006 0.00406 -0.00052 0.00354 -0.00419 D121 3.10093 0.00018 0.01619 -0.00129 0.01490 3.11583 D122 -0.00895 0.00017 0.00738 -0.00381 0.00355 -0.00539 D123 -0.02952 0.00002 0.00986 -0.00094 0.00893 -0.02059 D124 -3.13939 0.00001 0.00105 -0.00346 -0.00242 3.14138 Item Value Threshold Converged? Maximum Force 0.007059 0.000002 NO RMS Force 0.001408 0.000001 NO Maximum Displacement 1.361372 0.000006 NO RMS Displacement 0.232852 0.000004 NO Predicted change in Energy=-2.413169D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.757847 8.364800 6.806335 2 9 0 -1.652003 10.975119 3.051329 3 9 0 2.485724 9.273980 -0.022530 4 8 0 1.267371 8.279333 4.509628 5 7 0 1.015767 11.383150 4.858545 6 7 0 2.366942 11.271379 4.803806 7 7 0 1.680047 13.261124 3.928233 8 7 0 -0.455226 7.260243 6.548909 9 7 0 3.369841 3.674241 12.098260 10 6 0 2.705316 12.427855 4.247130 11 6 0 0.631533 12.562432 4.321716 12 6 0 0.162865 10.296511 5.271064 13 6 0 0.160610 9.114672 4.268144 14 6 0 -1.172528 8.308908 4.435787 15 6 0 -1.176490 7.065576 3.550099 16 6 0 -1.354202 7.927353 5.873504 17 6 0 -2.068457 7.587696 8.169524 18 6 0 -0.837203 7.059280 7.857607 19 6 0 2.640990 4.217669 11.364101 20 6 0 0.050584 6.332484 8.766951 21 6 0 -0.233963 6.229119 10.136882 22 6 0 0.608741 5.538925 10.990127 23 6 0 1.770261 4.930917 10.489401 24 6 0 2.066129 5.032047 9.122438 25 6 0 1.214581 5.723435 8.276491 26 6 0 0.287465 9.618129 2.840693 27 6 0 1.350138 9.209517 2.033779 28 6 0 1.454065 9.685751 0.735354 29 6 0 0.534137 10.568549 0.189697 30 6 0 -0.523020 10.992992 0.987803 31 6 0 -0.621902 10.516585 2.284121 32 1 0 3.742140 12.678405 4.069430 33 1 0 -0.409665 12.850933 4.255381 34 1 0 1.098315 7.824975 5.352890 35 1 0 -1.996864 8.969140 4.142727 36 1 0 -2.605720 7.547444 9.106030 37 1 0 -1.120807 6.704830 10.545516 38 1 0 0.380744 5.466472 12.048339 39 1 0 2.964550 4.563883 8.734263 40 1 0 1.440608 5.796810 7.218121 41 1 0 2.090923 8.526586 2.428866 42 1 0 0.650911 10.916545 -0.830020 43 1 0 -1.267402 11.690698 0.620787 44 1 0 -0.841625 10.714591 5.372354 45 1 0 0.488119 9.931346 6.249784 46 1 0 -0.328367 6.423446 3.796770 47 1 0 -2.096953 6.492918 3.687589 48 1 0 -1.098532 7.344212 2.496203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.704968 0.000000 3 F 8.657658 5.428008 0.000000 4 O 4.635143 4.232805 4.797308 0.000000 5 N 5.210037 3.248002 5.516726 3.133485 0.000000 6 N 6.222683 4.394413 5.224675 3.201240 1.356894 7 N 7.207798 4.134893 5.670535 5.032550 2.198530 8 N 2.566783 5.240767 7.475837 2.857368 4.692495 9 N 9.357049 12.663676 13.381042 9.122203 10.834316 10 C 7.273520 4.746221 5.312734 4.398503 2.078416 11 C 5.939810 3.057447 5.755381 4.334114 1.351492 12 C 3.823496 2.946435 5.870552 2.422546 1.441665 13 C 3.939811 2.868356 4.882767 1.407489 2.495167 14 C 2.852343 3.042252 5.847286 2.441195 3.797146 15 C 3.846004 3.969813 5.572480 2.892465 5.015921 16 C 1.741193 4.164401 7.163913 2.976019 4.311546 17 C 1.713895 6.151747 9.523333 5.000095 5.905971 18 C 2.549202 6.252839 8.834211 4.138444 5.578863 19 C 8.192642 11.541018 12.459766 8.085033 9.813650 20 C 3.982664 7.557857 9.583177 4.836899 6.458827 21 C 4.692938 8.645253 10.949042 6.174412 7.482426 22 C 6.068246 9.883708 11.779317 7.066860 8.480385 23 C 6.772023 10.176895 11.396262 6.871861 8.596924 24 C 6.304151 9.273779 10.089623 5.697447 7.721434 25 C 4.991828 7.943538 9.115696 4.552434 6.614699 26 C 5.154714 2.376410 3.626131 2.353282 2.778030 27 C 6.353454 3.628445 2.349919 2.646114 3.579915 28 C 7.506125 4.083365 1.344717 4.032122 4.480399 29 C 7.711910 3.624010 2.351519 4.943677 4.763789 30 C 6.764404 2.352246 3.609476 4.792984 4.183627 31 C 5.444525 1.363808 4.064731 3.677979 3.171838 32 H 8.267265 5.747564 5.469262 5.066566 3.119855 33 H 5.669807 2.551828 6.283183 4.876127 2.133085 34 H 4.156188 4.773347 5.737565 0.972683 3.593299 35 H 2.835336 2.309551 6.126654 3.356439 3.926294 36 H 2.445366 7.022673 10.594071 6.055032 6.772661 37 H 4.406459 8.641781 11.458237 6.679401 7.667677 38 H 6.762371 10.743530 12.830975 8.095088 9.332923 39 H 7.135104 9.732022 9.954683 5.876438 8.082162 40 H 4.938741 7.330844 8.100000 3.678161 6.079085 41 H 6.534446 4.515780 2.593030 2.251431 3.901186 42 H 8.743280 4.513503 2.591640 5.987215 5.719319 43 H 7.179417 2.562715 4.510026 5.760692 4.823489 44 H 3.354061 2.472194 6.500106 3.335062 2.039822 45 H 3.646931 3.987443 6.615473 2.522801 2.078868 46 H 4.327668 4.798481 5.534591 2.549286 5.247163 47 H 3.696931 4.548949 6.519219 3.896884 5.913927 48 H 4.729922 3.714563 4.786952 3.244353 5.134583 6 7 8 9 10 6 N 0.000000 7 N 2.279811 0.000000 8 N 5.205692 6.887518 0.000000 9 N 10.579763 12.708779 7.634516 0.000000 10 C 1.327336 1.359120 6.480079 11.777419 0.000000 11 C 2.216050 1.319993 5.852747 12.123239 2.079483 12 C 2.454925 3.590817 3.351693 10.037418 3.472049 13 C 3.131489 4.429141 3.003340 10.060227 4.177697 14 C 4.630283 5.737528 2.465666 10.041253 5.660299 15 C 5.640609 6.832833 3.090466 10.258719 6.656449 16 C 5.116022 6.437380 1.307427 8.896805 6.275293 17 C 6.676103 8.014213 2.310007 7.766928 7.848645 18 C 6.110157 7.761404 1.378035 6.865919 7.376082 19 C 9.636774 11.747324 6.483046 1.168557 10.865661 20 C 6.742753 8.606648 2.456886 5.401975 8.039275 21 C 7.786578 9.573914 3.739749 4.833406 9.041729 22 C 8.615270 10.519049 4.880510 3.511222 9.865141 23 C 8.537183 10.604217 5.089797 2.593514 9.800223 24 C 7.594099 9.738918 4.236170 3.521196 8.881170 25 C 6.645838 8.714399 2.852117 4.842547 7.962869 26 C 3.303222 4.048882 4.456690 11.425121 3.964673 27 C 3.599752 4.484788 5.238836 11.662429 4.134384 28 C 4.460926 4.798837 6.582242 12.997080 4.627887 29 C 5.014294 4.747602 7.236249 14.049433 4.963245 30 C 4.794920 4.317876 6.698053 13.862206 4.806683 31 C 3.981421 3.941391 5.368422 12.612256 4.310074 32 H 2.100047 2.147493 7.288496 12.069619 1.081368 33 H 3.241189 2.154571 6.043026 12.649391 3.143592 34 H 3.713302 5.649759 2.040312 8.239444 4.999167 35 H 4.977965 5.655688 3.329668 10.960292 5.838160 36 H 7.556732 8.821764 3.353502 7.724149 8.696806 37 H 8.123116 9.727189 4.089541 5.635726 9.330697 38 H 9.493429 11.330529 5.844671 3.485582 10.710899 39 H 7.797188 10.019475 4.872474 3.503170 9.057794 40 H 6.054578 8.160678 2.486698 5.660653 7.375435 41 H 3.640112 4.983249 5.006122 10.893946 4.347811 42 H 5.900056 5.403438 8.309072 15.065987 5.681733 43 H 5.557151 4.700308 7.445213 14.747881 5.429204 44 H 3.305777 3.863824 3.669620 10.608524 4.096607 45 H 2.723329 4.230569 2.848537 9.036612 3.893475 46 H 5.637488 7.127752 2.879339 9.494714 6.742328 47 H 6.633702 7.754499 3.386918 10.419701 7.654957 48 H 5.723389 6.691865 4.104305 11.208682 6.586231 11 12 13 14 15 11 C 0.000000 12 C 2.501062 0.000000 13 C 3.480185 1.550032 0.000000 14 C 4.621700 2.536046 1.566721 0.000000 15 C 5.837788 3.898017 2.549945 1.526543 0.000000 16 C 5.275903 2.877036 2.506304 1.498539 2.484441 17 C 6.844237 4.551653 4.745647 3.906870 4.733635 18 C 6.704058 4.262629 4.254939 3.658260 4.320853 19 C 11.102621 8.956480 8.971373 8.904084 9.151085 20 C 7.675277 5.286525 5.290741 4.915409 5.409129 21 C 8.641533 6.354316 6.551655 6.140758 6.706245 22 C 9.684931 7.452591 7.627047 7.335196 7.802033 23 C 9.878111 7.655349 7.668039 7.531075 7.835434 24 C 9.044982 6.794857 6.622915 6.572018 6.760235 25 C 7.921621 5.572407 5.355202 5.209027 5.464186 26 C 3.313719 2.526348 1.518940 2.527837 3.026871 27 C 4.122268 3.615410 2.533053 3.597858 3.644113 28 C 4.670529 4.755302 3.805228 4.742139 4.659176 29 C 4.588969 5.102170 4.345919 5.103720 5.146782 30 C 3.861490 4.393387 3.841364 4.417551 4.734658 31 C 3.147758 3.096146 2.552260 3.131563 3.717490 32 H 3.122976 4.464141 5.056386 6.586401 7.481074 33 H 1.082462 2.807930 3.779553 4.609175 5.878418 34 H 4.870802 2.643909 1.928544 2.496396 3.000246 35 H 4.455587 2.774795 2.166011 1.096048 2.155871 36 H 7.649809 5.470777 5.789122 4.944193 5.757019 37 H 8.724557 6.509058 6.845054 6.317004 7.004934 38 H 10.493629 8.325155 8.595886 8.273031 8.786477 39 H 9.428168 7.259905 6.965485 7.043971 7.090996 40 H 7.403878 5.066653 4.620494 4.569519 4.681169 41 H 4.690496 3.863695 2.730366 3.837346 3.750693 42 H 5.408299 6.151899 5.429403 6.152513 6.111857 43 H 4.250029 5.061077 4.688107 5.098993 5.475481 44 H 2.586223 1.092726 2.187120 2.602684 4.092439 45 H 3.265063 1.094088 2.168206 2.946292 4.274559 46 H 6.235714 4.173187 2.775606 2.162387 1.092012 47 H 6.684741 4.699095 3.508166 2.170757 1.092746 48 H 5.792706 4.243471 2.803523 2.167510 1.092892 16 17 18 19 20 16 C 0.000000 17 C 2.428423 0.000000 18 C 2.226545 1.375682 0.000000 19 C 7.737569 6.613720 5.698077 0.000000 20 C 3.590135 2.534327 1.464003 4.234127 0.000000 21 C 4.723910 3.013568 2.499632 3.717170 1.402983 22 C 5.978091 4.395526 3.770268 2.452674 2.425652 23 C 6.328302 5.213066 4.272604 1.425479 2.808650 24 C 5.535073 4.953199 3.760161 2.453310 2.424856 25 C 4.150933 3.776936 2.483900 3.719586 1.402277 26 C 3.840799 6.170046 5.742997 10.361107 6.780274 27 C 4.868355 7.208638 6.582169 10.660195 7.436515 28 C 6.113829 8.489810 7.929359 12.011619 8.815935 29 C 6.545792 8.907111 8.543558 13.024585 9.578484 30 C 5.827442 8.097008 7.922563 12.789978 9.086501 31 C 4.485984 6.731187 6.562244 11.522536 7.745064 32 H 7.197214 8.745806 8.178951 11.225365 8.715791 33 H 5.268028 6.765632 6.833891 11.591965 7.940798 34 H 2.509255 4.244782 3.256705 7.178243 3.870540 35 H 2.119888 4.257771 4.335056 9.809915 5.703284 36 H 3.487099 1.080424 2.219126 6.611676 2.940588 37 H 4.834950 2.706073 2.725972 4.583358 2.161966 38 H 6.869830 5.054046 4.645715 2.671404 3.409764 39 H 6.176447 5.898605 4.631292 2.672192 3.408844 40 H 3.762734 4.052897 2.681640 4.596059 2.148950 41 H 4.908513 7.151022 6.340200 9.935179 7.010591 42 H 7.608743 9.973364 9.621218 14.054606 10.652505 43 H 6.462301 8.629007 8.602713 13.657983 9.839082 44 H 2.877948 4.371127 4.420159 9.499455 5.614463 45 H 2.748039 3.964111 3.548286 7.964747 4.413544 46 H 2.761683 4.848131 4.141690 8.423006 4.985436 47 H 2.717997 4.613795 4.392811 9.303425 5.517026 48 H 3.436798 5.760782 5.375326 10.119235 6.454947 21 22 23 24 25 21 C 0.000000 22 C 1.383671 0.000000 23 C 2.413818 1.403400 0.000000 24 C 2.784331 2.422636 1.402267 0.000000 25 C 2.411442 2.786559 2.415334 1.385200 0.000000 26 C 8.061740 9.119014 9.092380 7.978478 6.751006 27 C 8.777950 9.707682 9.485803 8.259115 7.151404 28 C 10.158074 11.093742 10.855868 9.611179 8.522091 29 C 10.879665 11.914360 11.806558 10.620439 9.451686 30 C 10.319093 11.448765 11.501664 10.411957 9.160374 31 C 8.955373 10.103768 10.210228 9.168874 7.890212 32 H 9.706526 10.425278 10.253190 9.317119 8.512316 33 H 8.858405 9.992969 10.312213 9.536917 8.343184 34 H 5.216158 6.102799 5.933872 4.790262 3.602420 35 H 6.822421 8.089651 8.413011 7.536985 6.159219 36 H 2.902735 4.232816 5.282911 5.306003 4.313913 37 H 1.086175 2.132686 3.392373 3.870390 3.400831 38 H 2.147828 1.084916 2.155890 3.404429 3.871453 39 H 3.869217 3.404331 2.154426 1.084906 2.148607 40 H 3.392675 3.871245 3.399958 2.145359 1.084720 41 H 8.372392 9.187937 8.831981 7.550916 6.543726 42 H 11.959427 12.986010 12.853403 11.648244 10.498316 43 H 11.020567 12.201945 12.341458 11.301688 10.018896 44 H 6.571867 7.774990 8.152117 7.403342 6.129733 45 H 5.416402 6.463649 6.680010 5.894522 4.726711 46 H 6.343791 7.307868 7.170997 6.002694 4.789425 47 H 6.718162 7.845888 7.978712 7.000213 5.711075 48 H 7.769870 8.849892 8.828657 7.698583 6.433439 26 27 28 29 30 26 C 0.000000 27 C 1.395474 0.000000 28 C 2.407899 1.386906 0.000000 29 C 2.826999 2.431762 1.386846 0.000000 30 C 2.445473 2.789906 2.383585 1.390937 0.000000 31 C 1.394254 2.379084 2.720037 2.392851 1.384624 32 H 4.775967 4.679608 5.030639 5.458489 5.525272 33 H 3.596993 4.614362 5.087480 4.757082 3.760566 34 H 3.191240 3.605116 4.991060 5.874015 5.631966 35 H 2.708254 3.963315 4.902309 4.958883 4.027622 36 H 7.205048 8.272124 9.545807 9.924051 9.061736 37 H 8.356725 9.210249 10.571430 11.176321 10.492643 38 H 10.100777 10.735060 12.121797 12.910542 12.397365 39 H 8.212573 8.311722 9.617569 10.722524 10.653837 40 H 5.924027 6.207427 7.559782 8.543414 8.347036 41 H 2.147912 1.082243 2.148775 3.406915 3.872018 42 H 3.910512 3.406495 2.147162 1.083771 2.165280 43 H 3.411911 3.873542 3.382206 2.165779 1.084250 44 H 2.981003 4.267922 5.275459 5.364138 4.404918 45 H 3.429325 4.363349 5.603776 6.093669 5.462412 46 H 3.391066 3.699690 4.815804 5.562083 5.367396 47 H 4.021147 4.690142 5.614232 5.980690 5.478757 48 H 2.685211 3.112745 3.885762 4.287415 3.989998 31 32 33 34 35 31 C 0.000000 32 H 5.187066 0.000000 33 H 3.062694 4.159547 0.000000 34 H 4.429588 5.673876 5.360857 0.000000 35 H 2.782000 6.833754 4.195260 3.514789 0.000000 36 H 7.699986 9.591113 7.515215 5.280432 5.198683 37 H 9.112027 10.063377 8.823044 5.756961 6.847648 38 H 11.038518 11.268272 10.764999 7.134878 8.967743 39 H 9.481647 9.392060 10.006044 5.054824 8.068713 40 H 7.132641 7.909972 7.871594 2.776635 5.598030 41 H 3.367560 4.759786 5.318747 3.166614 4.454568 42 H 3.387904 6.055118 5.543282 6.927218 5.960814 43 H 2.135859 6.161510 3.910516 6.552346 4.510328 44 H 3.102364 5.154132 2.449117 3.480464 2.427583 45 H 4.159463 4.784238 3.647965 2.369295 3.397156 46 H 4.373563 7.467789 6.444340 2.534011 3.063353 47 H 4.509478 8.514756 6.602552 3.841528 2.519692 48 H 3.214981 7.372975 5.821788 3.635647 2.481619 36 37 38 39 40 36 H 0.000000 37 H 2.233178 0.000000 38 H 4.680448 2.458997 0.000000 39 H 6.329911 4.955244 4.298119 0.000000 40 H 4.796008 4.296150 4.956151 2.478144 0.000000 41 H 8.222026 8.917063 10.238323 7.498285 5.550815 42 H 10.985517 12.258888 13.986722 11.712589 9.571200 43 H 9.537139 11.107683 13.116643 11.598682 9.251814 44 H 5.204152 6.551163 8.579378 7.976253 5.727130 45 H 4.838695 5.608240 7.319143 6.412099 4.351930 46 H 5.885402 6.800935 8.337087 6.219334 3.902254 47 H 5.543499 6.930292 8.780360 7.403304 5.046143 48 H 6.782532 8.074698 9.846698 7.946840 5.580161 41 42 43 44 45 41 H 0.000000 42 H 4.290207 0.000000 43 H 4.955714 2.526673 0.000000 44 H 4.695884 6.382624 4.869441 0.000000 45 H 4.375128 7.149877 6.153274 1.775268 0.000000 46 H 3.485301 6.523351 6.221946 4.599981 4.357670 47 H 4.822707 6.894057 6.091827 4.715592 5.007018 48 H 3.402230 5.185159 4.736839 4.438209 4.827017 46 47 48 46 H 0.000000 47 H 1.773315 0.000000 48 H 1.769870 1.772271 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): 0.2520679 0.0676346 0.0643953 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 3132.1461888313 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.68D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-28393.chk" B after Tr= -0.075076 0.019256 -0.008253 Rot= 0.999995 0.000208 0.000857 0.002954 Ang= 0.35 deg. B after Tr= -0.070052 0.015678 0.015629 Rot= 0.999997 0.000709 0.000118 0.002325 Ang= 0.28 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= 38988075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2182. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2239 264. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 597. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2360 1664. Error on total polarization charges = 0.00903 SCF Done: E(RM06L) = -1795.28545499 A.U. after 13 cycles NFock= 13 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 -0.000194647 -0.000754613 0.000582661 2 9 0.000953818 -0.001431743 -0.000033316 3 9 0.001919339 -0.000801097 -0.001118030 4 8 0.002774287 -0.000603246 -0.000254916 5 7 -0.001693542 0.004371108 -0.000448736 6 7 0.000120206 0.000890143 0.001070250 7 7 0.002163763 0.000447034 -0.000019908 8 7 0.000787347 0.000200328 -0.000099042 9 7 0.000169553 -0.002257817 0.000236439 10 6 0.002019194 -0.000109853 -0.000890827 11 6 -0.002030263 -0.001422429 0.001974163 12 6 -0.001329729 -0.000074467 -0.000003178 13 6 -0.001815821 -0.001068368 -0.001236599 14 6 -0.000564304 0.000172866 -0.000504956 15 6 -0.000425192 -0.000006284 -0.000103621 16 6 0.001089178 -0.000229427 0.000091673 17 6 -0.000196257 0.000117372 0.000027636 18 6 -0.000587810 0.000350382 0.000158831 19 6 -0.000220363 0.004400300 -0.000337726 20 6 -0.000563005 0.000190866 -0.000280939 21 6 -0.000595451 0.000524307 0.001191241 22 6 -0.000749892 -0.000118951 0.001335432 23 6 -0.000309607 -0.001492342 -0.000697573 24 6 0.001035684 -0.000702801 -0.000962826 25 6 0.000853042 -0.000254446 -0.000274037 26 6 0.000598662 -0.000571115 -0.000388615 27 6 -0.000601372 -0.000190449 -0.000519336 28 6 -0.001994865 0.000661420 0.001279912 29 6 0.000087885 0.000133734 0.000022254 30 6 -0.000121373 0.000248896 -0.000092156 31 6 -0.001339733 0.000303221 0.000234571 32 1 0.000168529 -0.000101454 -0.000065707 33 1 0.001139327 0.000134428 -0.000214244 34 1 -0.000911220 -0.000308673 0.000104427 35 1 0.000771344 -0.000777338 0.000575143 36 1 -0.000033375 0.000137051 0.000078237 37 1 0.000365425 -0.000309069 0.000066523 38 1 -0.000408756 0.000210920 -0.000142895 39 1 -0.000103294 0.000013955 -0.000424383 40 1 0.000270169 -0.000228802 0.000155292 41 1 0.000055040 -0.000277312 -0.000146131 42 1 -0.000180821 0.000113253 0.000006941 43 1 0.000254136 -0.000061194 -0.000055796 44 1 -0.000125721 0.000085921 0.000724504 45 1 -0.000538110 0.000438918 -0.000447803 46 1 -0.000043758 -0.000282883 0.000086809 47 1 0.000251072 0.000301153 -0.000082385 48 1 -0.000168721 -0.000011401 -0.000157256 ------------------------------------------------------------------- Cartesian Forces: Max 0.004400300 RMS 0.000929199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005002633 RMS 0.000921276 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 Update second derivatives using D2CorX and points 8 9 10 11 12 15 16 13 DE= 1.39D-03 DEPred=-2.41D-04 R=-5.78D+00 Trust test=-5.78D+00 RLast= 9.53D-01 DXMaxT set to 8.92D-02 ITU= -1 -1 -1 1 1 1 1 1 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.90905. Iteration 1 RMS(Cart)= 0.19498350 RMS(Int)= 0.01824097 Iteration 2 RMS(Cart)= 0.06415686 RMS(Int)= 0.00124409 Iteration 3 RMS(Cart)= 0.00243124 RMS(Int)= 0.00000607 Iteration 4 RMS(Cart)= 0.00000443 RMS(Int)= 0.00000574 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000574 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29038 0.00055 0.00308 0.00000 0.00308 3.29345 R2 3.23879 -0.00068 -0.00186 0.00000 -0.00186 3.23693 R3 2.57722 -0.00122 -0.00473 0.00000 -0.00473 2.57249 R4 2.54115 0.00235 0.00305 0.00000 0.00305 2.54420 R5 2.65977 0.00198 0.00198 0.00000 0.00198 2.66175 R6 1.83810 0.00039 0.00114 0.00000 0.00114 1.83924 R7 2.56416 0.00156 0.00268 0.00000 0.00267 2.56683 R8 2.55395 -0.00090 -0.00277 0.00000 -0.00278 2.55117 R9 2.72435 0.00389 0.00621 0.00000 0.00621 2.73056 R10 2.50830 -0.00051 -0.00154 0.00000 -0.00154 2.50676 R11 2.56837 -0.00019 0.00092 0.00000 0.00092 2.56929 R12 2.49442 0.00324 0.00437 0.00000 0.00437 2.49880 R13 2.47068 0.00015 -0.00022 0.00000 -0.00022 2.47046 R14 2.60411 0.00061 0.00130 0.00000 0.00130 2.60541 R15 2.20825 0.00130 0.00114 0.00000 0.00114 2.20940 R16 2.04349 0.00015 0.00002 0.00000 0.00002 2.04351 R17 2.04556 -0.00105 -0.00104 0.00000 -0.00104 2.04452 R18 2.92914 0.00465 0.00134 0.00000 0.00134 2.93047 R19 2.06495 0.00022 -0.00139 0.00000 -0.00139 2.06356 R20 2.06753 -0.00071 -0.00249 0.00000 -0.00249 2.06504 R21 2.96067 0.00012 -0.00209 0.00000 -0.00209 2.95858 R22 2.87038 0.00011 0.00118 0.00000 0.00118 2.87156 R23 2.88475 0.00015 0.00198 0.00000 0.00198 2.88673 R24 2.83183 0.00064 0.00246 0.00000 0.00246 2.83429 R25 2.07123 -0.00120 -0.00272 0.00000 -0.00272 2.06851 R26 2.06360 0.00015 0.00068 0.00000 0.00068 2.06429 R27 2.06499 -0.00038 -0.00103 0.00000 -0.00103 2.06396 R28 2.06527 0.00014 0.00021 0.00000 0.00021 2.06548 R29 2.59966 -0.00016 -0.00064 0.00000 -0.00063 2.59903 R30 2.04171 0.00008 0.00004 0.00000 0.00004 2.04174 R31 2.76657 -0.00023 -0.00023 0.00000 -0.00023 2.76634 R32 2.69377 -0.00115 -0.00295 0.00000 -0.00295 2.69082 R33 2.65125 0.00107 0.00211 0.00000 0.00211 2.65337 R34 2.64992 0.00128 0.00260 0.00000 0.00260 2.65252 R35 2.61476 -0.00042 -0.00047 0.00000 -0.00047 2.61429 R36 2.05257 -0.00041 -0.00121 0.00000 -0.00121 2.05136 R37 2.65204 0.00118 0.00220 0.00000 0.00220 2.65424 R38 2.05019 -0.00009 -0.00039 0.00000 -0.00039 2.04981 R39 2.64990 0.00082 0.00160 0.00000 0.00160 2.65150 R40 2.61765 -0.00057 -0.00065 0.00000 -0.00065 2.61700 R41 2.05017 0.00006 -0.00006 0.00000 -0.00006 2.05012 R42 2.04982 -0.00011 -0.00037 0.00000 -0.00037 2.04946 R43 2.63706 -0.00013 0.00068 0.00000 0.00068 2.63774 R44 2.63476 -0.00061 0.00123 0.00000 0.00123 2.63599 R45 2.62087 0.00003 -0.00020 0.00000 -0.00020 2.62067 R46 2.04514 0.00016 0.00057 0.00000 0.00057 2.04571 R47 2.62076 0.00036 0.00041 0.00000 0.00041 2.62117 R48 2.62849 -0.00004 -0.00065 0.00000 -0.00065 2.62784 R49 2.04803 0.00001 0.00010 0.00000 0.00010 2.04814 R50 2.61656 0.00003 0.00107 0.00000 0.00107 2.61763 R51 2.04894 -0.00019 -0.00052 0.00000 -0.00052 2.04842 A1 1.55874 0.00044 0.00081 0.00000 0.00081 1.55955 A2 1.86430 -0.00121 -0.00503 0.00000 -0.00503 1.85927 A3 1.91661 -0.00091 -0.00127 0.00000 -0.00126 1.91534 A4 2.13954 -0.00402 -0.01710 0.00000 -0.01707 2.12246 A5 2.21825 0.00500 0.02230 0.00000 0.02232 2.24057 A6 1.77114 0.00202 0.00370 0.00000 0.00369 1.77483 A7 1.77701 0.00099 0.00198 0.00000 0.00198 1.77899 A8 1.95456 -0.00044 -0.00060 0.00000 -0.00060 1.95396 A9 2.02670 -0.00156 -0.00353 0.00000 -0.00353 2.02316 A10 2.11206 0.00067 0.00156 0.00000 0.00156 2.11362 A11 2.14442 0.00089 0.00196 0.00000 0.00195 2.14637 A12 1.93311 -0.00054 -0.00073 0.00000 -0.00073 1.93238 A13 2.12983 0.00079 0.00402 0.00000 0.00402 2.13386 A14 2.22020 -0.00025 -0.00336 0.00000 -0.00336 2.21684 A15 1.97188 0.00427 -0.00680 0.00000 -0.00679 1.96509 A16 1.85665 -0.00008 0.02234 0.00000 0.02234 1.87899 A17 1.90886 -0.00265 -0.02308 0.00000 -0.02308 1.88578 A18 1.92875 -0.00071 0.00318 0.00000 0.00318 1.93193 A19 1.90155 -0.00112 0.00631 0.00000 0.00633 1.90788 A20 1.89448 0.00017 -0.00225 0.00000 -0.00226 1.89222 A21 1.91810 -0.00011 -0.00166 0.00000 -0.00166 1.91644 A22 1.92358 -0.00022 0.00151 0.00000 0.00151 1.92509 A23 1.86741 0.00023 -0.00171 0.00000 -0.00171 1.86570 A24 1.90090 -0.00024 0.00519 0.00000 0.00519 1.90608 A25 1.93394 0.00095 -0.00971 0.00000 -0.00971 1.92424 A26 1.91993 -0.00061 0.00619 0.00000 0.00619 1.92612 A27 1.93800 0.00047 -0.00110 0.00000 -0.00110 1.93690 A28 1.91428 -0.00048 0.00615 0.00000 0.00615 1.92043 A29 1.87712 0.00013 0.00392 0.00000 0.00392 1.88104 A30 1.92724 0.00010 -0.00002 0.00000 -0.00002 1.92722 A31 1.91085 -0.00033 -0.00433 0.00000 -0.00433 1.90652 A32 1.89518 0.00009 -0.00469 0.00000 -0.00469 1.89049 A33 1.92395 0.00025 0.00119 0.00000 0.00119 1.92514 A34 1.93480 -0.00021 -0.00179 0.00000 -0.00179 1.93301 A35 1.93013 0.00008 0.00074 0.00000 0.00074 1.93087 A36 1.89403 -0.00006 0.00001 0.00000 0.00001 1.89404 A37 1.88846 0.00001 0.00187 0.00000 0.00187 1.89033 A38 1.89128 -0.00007 -0.00201 0.00000 -0.00201 1.88927 A39 1.98857 -0.00025 -0.00108 0.00000 -0.00108 1.98749 A40 2.15048 -0.00048 -0.00761 0.00000 -0.00760 2.14288 A41 2.14383 0.00074 0.00891 0.00000 0.00891 2.15274 A42 1.93246 -0.00032 -0.00047 0.00000 -0.00047 1.93199 A43 2.10168 0.00009 0.00050 0.00000 0.00050 2.10218 A44 2.24886 0.00022 -0.00002 0.00000 -0.00002 2.24884 A45 1.99040 0.00057 0.00135 0.00000 0.00136 1.99176 A46 2.08770 -0.00030 0.00017 0.00000 0.00017 2.08787 A47 2.20508 -0.00027 -0.00154 0.00000 -0.00154 2.20354 A48 2.11775 -0.00014 -0.00168 0.00000 -0.00168 2.11607 A49 2.09640 -0.00034 0.00012 0.00000 0.00012 2.09653 A50 2.06903 0.00049 0.00156 0.00000 0.00156 2.07058 A51 2.11222 -0.00032 -0.00083 0.00000 -0.00083 2.11139 A52 2.09518 0.00042 0.00114 0.00000 0.00114 2.09632 A53 2.07572 -0.00010 -0.00029 0.00000 -0.00029 2.07542 A54 2.09457 -0.00053 -0.00213 0.00000 -0.00213 2.09244 A55 2.10226 -0.00023 -0.00149 0.00000 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-0.00018 0.00000 -0.00018 2.13776 A75 2.06307 -0.00002 -0.00021 0.00000 -0.00021 2.06286 A76 2.09800 0.00023 0.00141 0.00000 0.00141 2.09941 A77 2.12209 -0.00021 -0.00118 0.00000 -0.00118 2.12090 A78 2.07885 -0.00032 0.00084 0.00000 0.00084 2.07969 A79 2.12225 -0.00001 -0.00131 0.00000 -0.00131 2.12094 A80 2.08207 0.00033 0.00047 0.00000 0.00047 2.08254 A81 2.07685 -0.00156 0.00087 0.00000 0.00087 2.07772 A82 2.05435 0.00122 -0.00035 0.00000 -0.00035 2.05400 A83 2.15181 0.00035 -0.00054 0.00000 -0.00054 2.15127 A84 3.13002 0.00103 0.01283 0.00000 0.01283 3.14285 A85 3.09377 0.00325 0.03830 0.00000 0.03830 3.13207 D1 -0.00429 0.00011 0.00263 0.00000 0.00263 -0.00167 D2 -3.11998 -0.00001 -0.01055 0.00000 -0.01056 -3.13054 D3 0.00773 -0.00018 -0.00218 0.00000 -0.00218 0.00556 D4 -3.11510 -0.00003 -0.00255 0.00000 -0.00255 -3.11764 D5 1.22746 -0.00022 -0.00171 0.00000 -0.00171 1.22575 D6 -0.86765 0.00027 -0.00803 0.00000 -0.00803 -0.87568 D7 -2.95479 0.00099 -0.01531 0.00000 -0.01531 -2.97011 D8 0.01881 -0.00054 -0.00838 0.00000 -0.00838 0.01043 D9 3.02751 0.00046 0.02747 0.00000 0.02753 3.05504 D10 -0.01973 0.00039 0.00762 0.00000 0.00762 -0.01211 D11 3.13073 0.00016 0.01351 0.00000 0.01350 -3.13896 D12 -3.02089 0.00022 -0.02746 0.00000 -0.02742 -3.04831 D13 0.12956 -0.00000 -0.02157 0.00000 -0.02155 0.10802 D14 -1.17688 0.00036 -0.19915 0.00000 -0.19915 -1.37603 D15 2.98715 -0.00128 -0.21421 0.00000 -0.21420 2.77294 D16 0.94429 -0.00009 -0.21160 0.00000 -0.21162 0.73267 D17 1.80779 0.00090 -0.15875 0.00000 -0.15874 1.64905 D18 -0.31137 -0.00074 -0.17380 0.00000 -0.17379 -0.48517 D19 -2.35423 0.00045 -0.17119 0.00000 -0.17121 -2.52544 D20 -0.01288 0.00060 0.00696 0.00000 0.00697 -0.00591 D21 3.12352 0.00018 0.00410 0.00000 0.00410 3.12762 D22 0.00175 -0.00039 -0.00269 0.00000 -0.00270 -0.00095 D23 -3.13455 0.00003 0.00023 0.00000 0.00023 -3.13432 D24 0.01076 0.00000 -0.00302 0.00000 -0.00302 0.00775 D25 -3.14026 0.00025 -0.00921 0.00000 -0.00919 3.13373 D26 -0.00045 -0.00002 -0.00230 0.00000 -0.00230 -0.00274 D27 3.11536 0.00008 0.01070 0.00000 0.01070 3.12605 D28 0.00666 -0.00013 0.00057 0.00000 0.00057 0.00723 D29 -3.13783 -0.00021 -0.00176 0.00000 -0.00176 -3.13958 D30 1.45310 -0.00178 -0.25456 0.00000 -0.25456 1.19854 D31 -2.72126 -0.00226 -0.25047 0.00000 -0.25047 -2.97173 D32 -0.60708 -0.00257 -0.24557 0.00000 -0.24557 -0.85264 D33 -2.75219 0.00046 -0.22839 0.00000 -0.22839 -2.98058 D34 -0.64337 -0.00002 -0.22430 0.00000 -0.22430 -0.86766 D35 1.47082 -0.00033 -0.21940 0.00000 -0.21939 1.25143 D36 -0.67219 -0.00045 -0.22526 0.00000 -0.22527 -0.89745 D37 1.43664 -0.00093 -0.22117 0.00000 -0.22118 1.21546 D38 -2.73236 -0.00125 -0.21627 0.00000 -0.21627 -2.94863 D39 -0.95508 -0.00027 -0.03477 0.00000 -0.03477 -0.98985 D40 1.17980 -0.00015 -0.03133 0.00000 -0.03133 1.14848 D41 -3.04540 -0.00023 -0.03128 0.00000 -0.03128 -3.07668 D42 -3.06054 0.00015 -0.03695 0.00000 -0.03695 -3.09749 D43 -0.92566 0.00026 -0.03351 0.00000 -0.03351 -0.95916 D44 1.13233 0.00019 -0.03346 0.00000 -0.03346 1.09886 D45 1.09991 -0.00049 -0.03217 0.00000 -0.03217 1.06775 D46 -3.04839 -0.00037 -0.02872 0.00000 -0.02872 -3.07711 D47 -0.99041 -0.00045 -0.02868 0.00000 -0.02868 -1.01909 D48 0.02251 -0.00025 -0.01592 0.00000 -0.01592 0.00659 D49 -3.09839 -0.00060 -0.01206 0.00000 -0.01206 -3.11045 D50 2.11330 0.00030 -0.02442 0.00000 -0.02442 2.08888 D51 -1.00760 -0.00005 -0.02056 0.00000 -0.02056 -1.02816 D52 -2.06698 0.00022 -0.02020 0.00000 -0.02020 -2.08718 D53 1.09530 -0.00013 -0.01634 0.00000 -0.01634 1.07896 D54 1.01985 -0.00003 0.00043 0.00000 0.00043 1.02028 D55 3.11735 -0.00008 0.00007 0.00000 0.00007 3.11742 D56 -1.06771 -0.00025 -0.00314 0.00000 -0.00314 -1.07085 D57 -1.10749 0.00018 -0.00661 0.00000 -0.00661 -1.11410 D58 0.99002 0.00013 -0.00698 0.00000 -0.00698 0.98304 D59 3.08814 -0.00003 -0.01018 0.00000 -0.01018 3.07795 D60 3.08994 0.00022 0.00187 0.00000 0.00187 3.09182 D61 -1.09573 0.00016 0.00150 0.00000 0.00150 -1.09423 D62 1.00239 -0.00000 -0.00170 0.00000 -0.00170 1.00068 D63 2.14759 0.00013 0.07868 0.00000 0.07868 2.22627 D64 -0.96583 0.00002 0.06443 0.00000 0.06443 -0.90140 D65 -1.99432 0.00047 0.08144 0.00000 0.08144 -1.91289 D66 1.17545 0.00036 0.06718 0.00000 0.06718 1.24263 D67 0.10088 0.00018 0.07322 0.00000 0.07322 0.17410 D68 -3.01254 0.00007 0.05896 0.00000 0.05896 -2.95358 D69 -0.00980 0.00021 0.00141 0.00000 0.00141 -0.00839 D70 3.13492 0.00030 0.00391 0.00000 0.00391 3.13884 D71 3.11102 0.00004 0.00182 0.00000 0.00182 3.11284 D72 -0.02744 0.00013 0.00433 0.00000 0.00433 -0.02312 D73 3.02232 -0.00001 -0.01061 0.00000 -0.01061 3.01171 D74 -0.11703 -0.00009 -0.01127 0.00000 -0.01127 -0.12830 D75 -0.12256 -0.00011 -0.01324 0.00000 -0.01324 -0.13580 D76 3.02128 -0.00019 -0.01390 0.00000 -0.01390 3.00738 D77 3.13995 -0.00009 -0.00048 0.00000 -0.00048 3.13948 D78 -0.01456 -0.00002 0.00106 0.00000 0.00106 -0.01351 D79 -0.00385 -0.00001 0.00018 0.00000 0.00018 -0.00367 D80 3.12482 0.00005 0.00171 0.00000 0.00171 3.12653 D81 3.14133 0.00010 0.00036 0.00000 0.00036 -3.14150 D82 -0.00459 0.00003 -0.00026 0.00000 -0.00026 -0.00486 D83 0.00192 0.00002 -0.00029 0.00000 -0.00029 0.00163 D84 3.13918 -0.00005 -0.00091 0.00000 -0.00091 3.13827 D85 0.00213 0.00005 0.00085 0.00000 0.00085 0.00299 D86 3.13947 0.00000 -0.00031 0.00000 -0.00031 3.13916 D87 -3.12668 -0.00001 -0.00067 0.00000 -0.00067 -3.12735 D88 0.01066 -0.00006 -0.00184 0.00000 -0.00184 0.00882 D89 -3.14056 -0.00016 -0.00248 0.00000 -0.00248 3.14015 D90 0.00154 -0.00011 -0.00178 0.00000 -0.00178 -0.00024 D91 0.00525 -0.00011 -0.00131 0.00000 -0.00131 0.00394 D92 -3.13583 -0.00006 -0.00061 0.00000 -0.00061 -3.13644 D93 3.13865 0.00018 0.00238 0.00000 0.00238 3.14104 D94 -0.00122 0.00013 0.00215 0.00000 0.00215 0.00093 D95 -0.00345 0.00012 0.00168 0.00000 0.00168 -0.00177 D96 3.13987 0.00008 0.00145 0.00000 0.00145 3.14132 D97 0.00170 -0.00008 -0.00065 0.00000 -0.00065 0.00105 D98 -3.13551 -0.00001 -0.00004 0.00000 -0.00004 -3.13555 D99 3.14156 -0.00003 -0.00042 0.00000 -0.00042 3.14114 D100 0.00434 0.00004 0.00020 0.00000 0.00020 0.00454 D101 -3.13497 0.00006 0.01081 0.00000 0.01081 -3.12416 D102 0.00068 0.00000 0.01294 0.00000 0.01294 0.01362 D103 -0.01301 0.00036 0.00717 0.00000 0.00717 -0.00584 D104 3.12264 0.00030 0.00929 0.00000 0.00929 3.13193 D105 0.01583 -0.00019 -0.01124 0.00000 -0.01124 0.00460 D106 3.13680 -0.00005 -0.01281 0.00000 -0.01281 3.12400 D107 -3.10578 -0.00055 -0.00752 0.00000 -0.00752 -3.11330 D108 0.01519 -0.00041 -0.00909 0.00000 -0.00909 0.00610 D109 -3.13878 -0.00014 -0.00220 0.00000 -0.00220 -3.14098 D110 0.00161 -0.00008 -0.00061 0.00000 -0.00061 0.00099 D111 0.00880 -0.00009 -0.00435 0.00000 -0.00435 0.00446 D112 -3.13399 -0.00002 -0.00276 0.00000 -0.00276 -3.13675 D113 -3.13431 -0.00011 -0.00293 0.00000 -0.00293 -3.13725 D114 -0.00029 0.00004 -0.00011 0.00000 -0.00011 -0.00040 D115 0.00849 -0.00018 -0.00452 0.00000 -0.00452 0.00396 D116 -3.14068 -0.00003 -0.00170 0.00000 -0.00170 3.14081 D117 -0.00658 0.00013 0.00279 0.00000 0.00279 -0.00378 D118 3.12972 0.00018 0.00369 0.00000 0.00369 3.13341 D119 -3.14049 -0.00002 -0.00008 0.00000 -0.00008 -3.14057 D120 -0.00419 0.00003 0.00082 0.00000 0.00082 -0.00337 D121 3.11583 0.00028 0.00259 0.00000 0.00259 3.11841 D122 -0.00539 0.00017 0.00412 0.00000 0.00412 -0.00127 D123 -0.02059 0.00023 0.00171 0.00000 0.00171 -0.01888 D124 3.14138 0.00012 0.00324 0.00000 0.00324 -3.13856 Item Value Threshold Converged? Maximum Force 0.005003 0.000002 NO RMS Force 0.000921 0.000001 NO Maximum Displacement 1.751550 0.000006 NO RMS Displacement 0.247552 0.000004 NO Predicted change in Energy=-1.188131D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.869549 8.176495 6.753499 2 9 0 -1.841796 10.899631 2.971247 3 9 0 2.410383 9.381656 -0.041696 4 8 0 1.179012 8.339896 4.473958 5 7 0 1.078681 11.286159 4.955080 6 7 0 2.352626 11.059997 5.368505 7 7 0 2.233061 12.961473 4.121532 8 7 0 -0.471422 7.290258 6.520312 9 7 0 3.550949 3.938261 12.071608 10 6 0 2.993572 12.095787 4.843160 11 6 0 1.033693 12.411989 4.211410 12 6 0 0.020059 10.336124 5.209308 13 6 0 0.045579 9.138189 4.224885 14 6 0 -1.261986 8.296030 4.404304 15 6 0 -1.250558 7.068084 3.495702 16 6 0 -1.415321 7.884502 5.838411 17 6 0 -2.134671 7.446323 8.117632 18 6 0 -0.856200 7.036100 7.819629 19 6 0 2.795172 4.460045 11.348086 20 6 0 0.076509 6.375885 8.734574 21 6 0 -0.217564 6.238911 10.100686 22 6 0 0.666849 5.611753 10.959956 23 6 0 1.880653 5.104842 10.467497 24 6 0 2.187178 5.238592 9.104820 25 6 0 1.292839 5.866237 8.253912 26 6 0 0.161687 9.635806 2.793810 27 6 0 1.249707 9.270857 1.999217 28 6 0 1.350552 9.750781 0.702023 29 6 0 0.402083 10.595389 0.144362 30 6 0 -0.683917 10.971629 0.927171 31 6 0 -0.781220 10.490305 2.222395 32 1 0 4.055373 12.231797 4.996310 33 1 0 0.113331 12.782930 3.780282 34 1 0 1.024492 7.898232 5.327386 35 1 0 -2.109995 8.934491 4.137071 36 1 0 -2.680303 7.344648 9.044619 37 1 0 -1.145043 6.636664 10.500632 38 1 0 0.430655 5.513357 12.014057 39 1 0 3.124566 4.847630 8.723494 40 1 0 1.526806 5.964872 7.199526 41 1 0 2.012404 8.616599 2.401888 42 1 0 0.516820 10.949935 -0.873386 43 1 0 -1.452695 11.635325 0.548365 44 1 0 -0.929122 10.871668 5.140810 45 1 0 0.134995 9.966621 6.231270 46 1 0 -0.381477 6.443260 3.713815 47 1 0 -2.152964 6.470338 3.641516 48 1 0 -1.203839 7.366653 2.445307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.772544 0.000000 3 F 8.689348 5.427992 0.000000 4 O 4.649070 4.235052 4.795067 0.000000 5 N 5.337869 3.551645 5.510747 2.986973 0.000000 6 N 6.124043 4.833812 5.664842 3.094597 1.358309 7 N 7.473947 4.709438 5.493541 4.753335 2.198652 8 N 2.567256 5.244174 7.465835 2.830766 4.562894 9 N 9.352417 12.663291 13.329050 9.095315 10.523720 10 C 7.306602 5.321243 5.618579 4.187559 2.082025 11 C 6.295786 3.477595 5.400657 4.083134 1.350023 12 C 3.924074 2.965293 5.847880 2.422568 1.444950 13 C 3.977023 2.869925 4.884187 1.408538 2.492842 14 C 2.849081 3.027965 5.867861 2.442386 3.837049 15 C 3.803017 3.912208 5.591806 2.911581 5.034610 16 C 1.742821 4.182525 7.173085 2.966425 4.309477 17 C 1.712909 6.204547 9.538222 5.005530 5.922138 18 C 2.547687 6.277347 8.830211 4.127406 5.478358 19 C 8.186043 11.538682 12.413600 8.057224 9.508560 20 C 3.980718 7.573646 9.565801 4.819305 6.276920 21 C 4.689448 8.671179 10.938504 6.166412 7.323403 22 C 6.064511 9.903253 11.759610 7.055015 8.272063 23 C 6.767071 10.179880 11.358472 6.846925 8.320972 24 C 6.303212 9.268264 10.043583 5.663866 7.417694 25 C 4.991394 7.941508 9.078777 4.518849 6.348521 26 C 5.195875 2.375433 3.627853 2.353132 2.869779 27 C 6.385067 3.627001 2.350484 2.645001 3.581594 28 C 7.543738 4.081705 1.346333 4.030821 4.529878 29 C 7.761141 3.621993 2.353940 4.943305 4.906929 30 C 6.821719 2.350343 3.611290 4.793352 4.407917 31 C 5.499612 1.361303 4.067130 3.679172 3.400027 32 H 8.215092 6.375903 6.017541 4.867566 3.123559 33 H 6.241541 2.832644 5.608264 4.621407 2.133629 34 H 4.156294 4.772357 5.740060 0.973285 3.408753 35 H 2.827927 2.300620 6.172185 3.359256 4.045632 36 H 2.444794 7.087091 10.612522 6.064303 6.811006 37 H 4.402955 8.680438 11.459351 6.680047 7.570727 38 H 6.757005 10.767933 12.815000 8.087178 9.141900 39 H 7.133837 9.714927 9.894241 5.834352 7.735712 40 H 4.941473 7.319677 8.055459 3.631862 5.792620 41 H 6.554668 4.515669 2.591293 2.250463 3.810142 42 H 8.793681 4.510743 2.595533 5.987061 5.865130 43 H 7.243939 2.561835 4.511161 5.761598 5.094008 44 H 3.691880 2.353881 6.342775 3.361367 2.058537 45 H 3.536179 3.925042 6.698483 2.612345 2.064070 46 H 4.293516 4.747966 5.525624 2.571026 5.208308 47 H 3.620622 4.490515 6.547210 3.910278 5.946521 48 H 4.689451 3.628434 4.827838 3.277287 5.183762 6 7 8 9 10 6 N 0.000000 7 N 2.277026 0.000000 8 N 4.849004 6.725403 0.000000 9 N 9.853258 12.097888 7.631005 0.000000 10 C 1.326522 1.359608 6.157283 10.913586 0.000000 11 C 2.215024 1.322306 5.816230 11.828920 2.083318 12 C 2.447489 3.601817 3.352251 10.024520 3.474515 13 C 3.213048 4.406048 2.991843 10.044797 4.221411 14 C 4.651303 5.836237 2.472662 10.046992 5.721933 15 C 5.694356 6.874540 3.131242 10.314864 6.716106 16 C 4.949950 6.483363 1.307310 8.893222 6.177684 17 C 6.383743 8.090907 2.311317 7.763163 7.657582 18 C 5.700554 7.637375 1.378722 6.862863 7.020010 19 C 8.916872 11.171989 6.479826 1.169163 10.032846 20 C 6.200971 8.324713 2.457492 5.399031 7.507972 21 C 7.227883 9.324628 3.740168 4.835205 8.500352 22 C 7.986835 10.160484 4.880930 3.514879 9.212574 23 C 7.854066 10.105548 5.088081 2.593063 9.041298 24 C 6.919262 9.191200 4.237591 3.514621 8.113763 25 C 6.035219 8.264560 2.854089 4.836419 7.302946 26 C 3.668458 4.136845 4.448509 11.402923 4.274448 27 C 3.971090 4.369422 5.227366 11.626924 4.371419 28 C 4.949167 4.772882 6.574667 12.957415 5.034638 29 C 5.595725 4.976817 7.234614 14.017557 5.571867 30 C 5.380878 4.761531 6.699319 13.841996 5.488408 31 C 4.477002 4.335814 5.367342 12.597776 4.867755 32 H 2.100236 2.149066 6.872646 10.913159 1.081377 33 H 3.241202 2.154433 6.165966 12.601248 3.146054 34 H 3.429634 5.343326 2.007601 8.218813 4.661676 35 H 5.094035 5.922749 3.326899 10.952875 6.044729 36 H 7.255895 8.940171 3.354734 7.719756 8.509902 37 H 7.624847 9.597276 4.089487 5.639298 8.884658 38 H 8.866936 11.000684 5.844002 3.495780 10.065718 39 H 7.102489 9.370554 4.873559 3.495514 8.222526 40 H 5.476762 7.676280 2.492167 5.651680 6.729932 41 H 3.858336 4.678011 4.988987 10.851611 4.362023 42 H 6.507188 5.651635 8.308828 15.031380 6.334523 43 H 6.168081 5.301980 7.450278 14.733173 6.198918 44 H 3.295024 3.924999 3.865102 10.778642 4.120023 45 H 2.618725 4.221612 2.759385 9.061977 3.825135 46 H 5.614942 7.034851 2.932903 9.570355 6.679628 47 H 6.659415 7.848723 3.433266 10.488684 7.718579 48 H 5.902060 6.776726 4.141007 11.270650 6.762593 11 12 13 14 15 11 C 0.000000 12 C 2.516440 0.000000 13 C 3.419695 1.550738 0.000000 14 C 4.716828 2.540404 1.565615 0.000000 15 C 5.855541 3.902692 2.548924 1.527593 0.000000 16 C 5.398420 2.909732 2.511857 1.499843 2.486357 17 C 7.067881 4.631648 4.771728 3.907990 4.720906 18 C 6.744710 4.297879 4.260771 3.662858 4.341991 19 C 10.829052 8.939472 8.954625 8.910187 9.210306 20 C 7.603274 5.302281 5.288534 4.922374 5.448488 21 C 8.622999 6.385077 6.557447 6.145838 6.736499 22 C 9.587526 7.470473 7.627773 7.341820 7.842986 23 C 9.656622 7.647004 7.655429 7.538048 7.890800 24 C 8.759773 6.771725 6.603566 6.583276 6.828417 25 C 7.697782 5.556031 5.338014 5.220202 5.527555 26 C 3.236846 2.518955 1.519565 2.532891 3.013352 27 C 3.848009 3.598821 2.533993 3.611555 3.652807 28 C 4.415679 4.735869 3.806413 4.759048 4.665542 29 C 4.498871 5.085945 4.347550 5.118914 5.138539 30 C 3.976311 4.385904 3.842991 4.425319 4.707027 31 C 3.308015 3.096364 2.553777 3.131566 3.681465 32 H 3.127153 4.463485 5.122886 6.641915 7.554380 33 H 1.081912 2.835079 3.672382 4.734255 5.882231 34 H 4.649676 2.639346 1.926467 2.497660 3.036456 35 H 4.688422 2.766116 2.166957 1.094607 2.152547 36 H 7.926640 5.563317 5.820401 4.944621 5.736823 37 H 8.812240 6.560608 6.860045 6.319208 7.018995 38 H 10.432453 8.350585 8.599936 8.277478 8.820772 39 H 9.052633 7.218797 6.937330 7.056111 7.169514 40 H 7.123013 5.033796 4.594831 4.585295 4.759111 41 H 4.317086 3.848093 2.731991 3.851502 3.773759 42 H 5.316005 6.133735 5.431101 6.169390 6.105844 43 H 4.494801 5.057798 4.690129 5.104461 5.439425 44 H 2.662521 1.091991 2.189499 2.699471 4.156555 45 H 3.296561 1.092771 2.172528 2.842575 4.219550 46 H 6.154350 4.189525 2.776006 2.164446 1.092373 47 H 6.766297 4.703648 3.505901 2.169986 1.092199 48 H 5.794919 4.237380 2.804689 2.169054 1.093004 16 17 18 19 20 16 C 0.000000 17 C 2.429880 0.000000 18 C 2.226573 1.375346 0.000000 19 C 7.733801 6.607347 5.693732 0.000000 20 C 3.590160 2.532938 1.463884 4.229895 0.000000 21 C 4.723302 3.010921 2.499318 3.714424 1.404102 22 C 5.977545 4.392376 3.769628 2.450884 2.425845 23 C 6.326009 5.208380 4.269815 1.423919 2.805976 24 C 5.536088 4.952474 3.760971 2.451129 2.425993 25 C 4.152370 3.776648 2.485065 3.715951 1.403651 26 C 3.850145 6.197595 5.749210 10.339216 6.776948 27 C 4.874809 7.226198 6.580743 10.627028 7.424439 28 C 6.124993 8.511673 7.930924 11.975704 8.805396 29 C 6.563083 8.940066 8.553451 12.995874 9.576114 30 C 5.846844 8.138502 7.938769 12.771072 9.091461 31 C 4.501984 6.771372 6.577703 11.507947 7.750654 32 H 7.038224 8.423780 7.686998 10.115993 8.006103 33 H 5.528767 7.235018 7.091006 11.564356 8.099172 34 H 2.492794 4.239104 3.239065 7.155785 3.850343 35 H 2.116508 4.249720 4.328640 9.802044 5.697745 36 H 3.488753 1.080443 2.218819 6.603614 2.938477 37 H 4.833886 2.704367 2.725942 4.580517 2.163136 38 H 6.867937 5.049691 4.644132 2.672812 3.409454 39 H 6.177125 5.897444 4.631724 2.673426 3.409741 40 H 3.767456 4.055123 2.685288 4.591710 2.151433 41 H 4.908662 7.158039 6.330781 9.895662 6.990809 42 H 7.627468 10.007203 9.631812 14.024049 10.650292 43 H 6.484956 8.677940 8.624381 13.644156 9.849579 44 H 3.105832 4.695509 4.678992 9.670034 5.842817 45 H 2.625459 3.880934 3.477543 7.973753 4.377596 46 H 2.767656 4.844939 4.175467 8.503313 5.042055 47 H 2.714835 4.581321 4.411158 9.376383 5.560460 48 H 3.438902 5.748745 5.395689 10.183317 6.494290 21 22 23 24 25 21 C 0.000000 22 C 1.383422 0.000000 23 C 2.413125 1.404561 0.000000 24 C 2.788399 2.427381 1.403116 0.000000 25 C 2.414700 2.789139 2.413546 1.384856 0.000000 26 C 8.066794 9.117792 9.075789 7.954053 6.730667 27 C 8.773790 9.696577 9.458622 8.223601 7.121412 28 C 10.155151 11.082608 10.827291 9.574278 8.492588 29 C 10.885369 11.911498 11.785558 10.591112 9.429906 30 C 10.332933 11.454677 11.489736 10.391577 9.146242 31 C 8.969924 10.111486 10.201494 9.152030 7.878003 32 H 8.956972 9.532689 9.244284 8.323157 7.665763 33 H 9.103910 10.162670 10.334180 9.464068 8.321373 34 H 5.203887 6.089477 5.912425 4.763878 3.572894 35 H 6.812647 8.081040 8.406293 7.536836 6.159695 36 H 2.898796 4.227868 5.276706 5.303911 4.312398 37 H 1.085533 2.131754 3.391520 3.873834 3.403612 38 H 2.146533 1.084711 2.158987 3.409476 3.873832 39 H 3.873261 3.409694 2.157550 1.084876 2.147857 40 H 3.396270 3.873635 3.397718 2.143297 1.084527 41 H 8.360482 9.169523 8.797945 7.508048 6.506032 42 H 11.965088 12.982553 12.831242 11.617838 10.476344 43 H 11.040547 12.213808 12.334812 11.286266 10.009785 44 H 6.824158 8.004767 8.338148 7.560176 6.299433 45 H 5.384469 6.450443 6.680557 5.901103 4.716444 46 H 6.392242 7.368647 7.247125 6.091975 4.873272 47 H 6.746867 7.889745 8.045413 7.085318 5.789015 48 H 7.800601 8.892604 8.887374 7.770249 6.498042 26 27 28 29 30 26 C 0.000000 27 C 1.395834 0.000000 28 C 2.408774 1.386799 0.000000 29 C 2.828103 2.431735 1.387061 0.000000 30 C 2.446184 2.789411 2.383323 1.390591 0.000000 31 C 1.394905 2.379396 2.720824 2.393632 1.385189 32 H 5.172133 5.061768 5.649106 6.290131 6.372345 33 H 3.298462 4.098560 4.494477 4.253073 3.472270 34 H 3.191019 3.607150 4.993220 5.875865 5.632613 35 H 2.730702 3.996393 4.943811 5.001084 4.060430 36 H 7.238711 8.294152 9.572679 9.964086 9.112273 37 H 8.372425 9.216716 10.580098 11.194527 10.519302 38 H 10.103459 10.727845 12.114623 12.911914 12.407822 39 H 8.177190 8.264135 9.567237 10.679426 10.620290 40 H 5.894883 6.168431 7.522083 8.513638 8.324504 41 H 2.148846 1.082546 2.148013 3.406635 3.871836 42 H 3.911698 3.407092 2.148253 1.083826 2.164312 43 H 3.412672 3.872810 3.381318 2.164461 1.083976 44 H 2.868035 4.144815 5.114306 5.178120 4.221951 45 H 3.453444 4.431359 5.665398 6.125123 5.460231 46 H 3.366569 3.687263 4.796927 5.531287 5.325691 47 H 4.012032 4.703001 5.628192 5.981170 5.457783 48 H 2.671174 3.137654 3.904871 4.277624 3.945999 31 32 33 34 35 31 C 0.000000 32 H 5.841235 0.000000 33 H 2.912621 4.161990 0.000000 34 H 4.429493 5.298645 5.204230 0.000000 35 H 2.802175 7.044309 4.458807 3.509372 0.000000 36 H 7.748833 9.254316 8.067995 5.277289 5.190075 37 H 9.138497 9.415275 9.193649 5.749861 6.834182 38 H 11.050579 10.369416 10.988286 7.124032 8.955778 39 H 9.453001 8.323715 9.822008 5.024941 8.070832 40 H 7.111847 7.107895 7.757258 2.737720 5.605675 41 H 3.368580 4.896366 4.781711 3.170263 4.483982 42 H 3.388220 6.972651 5.017898 6.929661 6.005569 43 H 2.136428 7.104844 3.770242 6.552966 4.539313 44 H 2.946940 5.168755 2.567229 3.562687 2.480848 45 H 4.145452 4.693135 3.733551 2.426199 3.238972 46 H 4.331593 7.405241 6.359297 2.587915 3.061560 47 H 4.478361 8.577490 6.708514 3.870047 2.513856 48 H 3.159984 7.605035 5.731766 3.681632 2.478164 36 37 38 39 40 36 H 0.000000 37 H 2.231197 0.000000 38 H 4.674318 2.456643 0.000000 39 H 6.327300 4.958671 4.304434 0.000000 40 H 4.796657 4.299695 4.958338 2.474580 0.000000 41 H 8.231965 8.915115 10.223788 7.443436 5.503163 42 H 11.026628 12.277393 13.987494 11.667844 9.541637 43 H 9.597045 11.141314 13.133453 11.569652 9.234144 44 H 5.544929 6.834440 8.820545 8.096730 5.860592 45 H 4.766087 5.563683 7.304766 6.430613 4.346108 46 H 5.874911 6.832373 8.391561 6.319435 4.002572 47 H 5.498730 6.934771 8.814213 7.504133 5.143505 48 H 6.762496 8.088548 9.882674 8.030953 5.658977 41 42 43 44 45 41 H 0.000000 42 H 4.290531 0.000000 43 H 4.955317 2.523911 0.000000 44 H 4.608645 6.186067 4.684853 0.000000 45 H 4.473409 7.182537 6.131944 1.772162 0.000000 46 H 3.489301 6.493032 6.174554 4.684765 4.361008 47 H 4.847000 6.897744 6.060944 4.808053 4.915850 48 H 3.450865 5.178252 4.677806 4.430161 4.783913 46 47 48 46 H 0.000000 47 H 1.773168 0.000000 48 H 1.771453 1.770631 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): 0.2419278 0.0697823 0.0647318 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 3125.5454664160 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-28393.chk" B after Tr= -0.016684 0.000641 0.001548 Rot= 1.000000 0.000080 -0.000111 0.000455 Ang= 0.05 deg. B after Tr= 0.058875 -0.018320 0.009751 Rot= 0.999996 -0.000124 -0.000942 -0.002494 Ang= -0.31 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39617868. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1642. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2027 1041. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1642. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1106 592. Error on total polarization charges = 0.00904 SCF Done: E(RM06L) = -1795.28686861 A.U. after 10 cycles NFock= 10 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 0.000086038 -0.000288502 -0.000001438 2 9 0.000486178 0.000272699 -0.000105810 3 9 0.000593162 -0.000233435 -0.000391911 4 8 0.000899202 0.000107369 -0.000513517 5 7 0.000110871 0.000829532 0.000265636 6 7 0.000056882 0.000056241 0.000244745 7 7 0.000352670 0.000086535 -0.000012744 8 7 -0.000087860 0.000124175 0.000050249 9 7 -0.000197697 -0.000327093 0.000005012 10 6 0.000060149 0.000049037 -0.000355117 11 6 -0.000423086 -0.000541817 0.000297468 12 6 -0.000278092 -0.000396127 -0.000399654 13 6 -0.000788312 -0.000128409 -0.000231463 14 6 0.000296195 0.000282839 0.000072777 15 6 -0.000142648 -0.000043861 0.000106126 16 6 0.000113567 0.000119753 0.000000128 17 6 -0.000100388 -0.000007930 -0.000104485 18 6 0.000048089 -0.000084829 0.000181154 19 6 0.000419563 0.000628190 -0.000035431 20 6 0.000037602 -0.000010755 -0.000087535 21 6 -0.000061521 0.000074721 0.000014021 22 6 0.000053486 -0.000072579 0.000010028 23 6 -0.000330728 -0.000211852 0.000020645 24 6 0.000123629 -0.000113469 -0.000027631 25 6 -0.000134749 0.000130610 0.000060115 26 6 0.000060872 -0.000334739 -0.000076461 27 6 0.000123108 0.000004550 0.000059966 28 6 -0.000944739 0.000396490 0.000568111 29 6 0.000401831 -0.000070715 -0.000179043 30 6 -0.000093623 -0.000022690 0.000178514 31 6 -0.000508099 -0.000009355 -0.000003088 32 1 0.000027332 0.000013486 -0.000006607 33 1 0.000023072 0.000144870 -0.000033794 34 1 -0.000305224 -0.000274558 0.000264999 35 1 0.000172906 -0.000131475 0.000169776 36 1 -0.000013333 0.000073607 0.000014960 37 1 0.000038656 -0.000029820 0.000049129 38 1 -0.000037643 0.000004985 -0.000013404 39 1 -0.000046967 -0.000011977 -0.000045245 40 1 0.000091532 -0.000042408 -0.000005305 41 1 0.000021907 -0.000028146 0.000019706 42 1 -0.000076972 0.000023522 0.000041991 43 1 0.000024264 0.000004079 -0.000044605 44 1 -0.000082443 0.000046035 0.000054938 45 1 0.000014089 0.000007598 -0.000061386 46 1 -0.000004640 -0.000042181 0.000014508 47 1 -0.000042759 -0.000014152 -0.000004578 48 1 -0.000035328 -0.000008049 -0.000024452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000944739 RMS 0.000243028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000749344 RMS 0.000154571 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 15 13 16 17 ITU= 0 -1 -1 -1 1 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00002 0.00126 0.00383 0.00400 0.00686 Eigenvalues --- 0.00955 0.01187 0.01228 0.01311 0.01575 Eigenvalues --- 0.01662 0.01778 0.01844 0.01967 0.02009 Eigenvalues --- 0.02049 0.02097 0.02116 0.02133 0.02148 Eigenvalues --- 0.02169 0.02174 0.02178 0.02205 0.02210 Eigenvalues --- 0.02217 0.02230 0.02237 0.02239 0.02256 Eigenvalues --- 0.02261 0.02275 0.02302 0.02433 0.02500 Eigenvalues --- 0.03437 0.03819 0.04461 0.04672 0.05168 Eigenvalues --- 0.05328 0.05541 0.05564 0.05645 0.05867 Eigenvalues --- 0.07032 0.07602 0.08221 0.09549 0.12432 Eigenvalues --- 0.13992 0.15552 0.15974 0.15982 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16004 Eigenvalues --- 0.16009 0.16016 0.16063 0.16171 0.16616 Eigenvalues --- 0.18079 0.19283 0.19750 0.21482 0.22023 Eigenvalues --- 0.22425 0.22641 0.23460 0.23552 0.23662 Eigenvalues --- 0.23849 0.24494 0.24815 0.24959 0.24997 Eigenvalues --- 0.25005 0.25162 0.25640 0.25985 0.26033 Eigenvalues --- 0.27799 0.28912 0.29600 0.30028 0.30639 Eigenvalues --- 0.31602 0.33474 0.34016 0.34359 0.34490 Eigenvalues --- 0.34500 0.34567 0.34967 0.35076 0.35237 Eigenvalues --- 0.35395 0.35427 0.35480 0.35509 0.35530 Eigenvalues --- 0.35689 0.35718 0.35947 0.36370 0.37779 Eigenvalues --- 0.38131 0.39563 0.41296 0.41488 0.42279 Eigenvalues --- 0.43109 0.43801 0.44198 0.44982 0.45281 Eigenvalues --- 0.46660 0.46716 0.46887 0.47011 0.47277 Eigenvalues --- 0.47618 0.48005 0.48942 0.49933 0.51522 Eigenvalues --- 0.52189 0.53107 0.53597 0.55425 0.58458 Eigenvalues --- 0.63212 0.66613 1.21643 Eigenvalue 1 is 1.64D-05 Eigenvector: D16 D15 D14 D65 D63 1 0.32215 0.29544 0.28904 0.24840 0.23577 D67 D66 D13 D64 D68 1 0.23392 0.21657 0.20464 0.20394 0.20209 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 RFO step: Lambda=-4.92778827D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.92355 0.07645 Maximum step size ( 0.089) exceeded in Quadratic search. -- Step size scaled by 0.450 Iteration 1 RMS(Cart)= 0.07930384 RMS(Int)= 0.00270814 Iteration 2 RMS(Cart)= 0.00438392 RMS(Int)= 0.00005223 Iteration 3 RMS(Cart)= 0.00001590 RMS(Int)= 0.00005154 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29345 -0.00007 -0.00011 0.00610 0.00599 3.29945 R2 3.23693 -0.00019 0.00006 -0.00492 -0.00486 3.23207 R3 2.57249 -0.00036 0.00016 -0.00448 -0.00432 2.56817 R4 2.54420 0.00075 -0.00011 0.00810 0.00800 2.55220 R5 2.66175 0.00053 -0.00007 0.00613 0.00606 2.66781 R6 1.83924 0.00041 -0.00004 0.00078 0.00074 1.83998 R7 2.56683 0.00018 -0.00009 0.00253 0.00244 2.56928 R8 2.55117 -0.00027 0.00010 -0.00435 -0.00422 2.54695 R9 2.73056 0.00050 -0.00021 0.00870 0.00848 2.73904 R10 2.50676 0.00016 0.00005 -0.00007 -0.00005 2.50671 R11 2.56929 -0.00014 -0.00003 0.00479 0.00473 2.57402 R12 2.49880 0.00034 -0.00015 0.00663 0.00650 2.50530 R13 2.47046 0.00002 0.00001 0.00114 0.00115 2.47161 R14 2.60541 0.00018 -0.00004 0.00223 0.00219 2.60760 R15 2.20940 0.00002 -0.00004 0.00310 0.00306 2.21246 R16 2.04351 0.00003 -0.00000 -0.00025 -0.00025 2.04326 R17 2.04452 0.00004 0.00004 -0.00322 -0.00318 2.04134 R18 2.93047 0.00023 -0.00005 0.01026 0.01022 2.94069 R19 2.06356 0.00009 0.00005 -0.00542 -0.00537 2.05819 R20 2.06504 -0.00006 0.00009 -0.00427 -0.00419 2.06085 R21 2.95858 -0.00013 0.00007 0.00911 0.00918 2.96777 R22 2.87156 -0.00005 -0.00004 -0.00160 -0.00164 2.86992 R23 2.88673 0.00003 -0.00007 -0.00265 -0.00272 2.88401 R24 2.83429 0.00010 -0.00008 0.00411 0.00402 2.83832 R25 2.06851 -0.00025 0.00009 -0.00439 -0.00429 2.06421 R26 2.06429 0.00002 -0.00002 0.00055 0.00053 2.06481 R27 2.06396 0.00004 0.00004 -0.00234 -0.00230 2.06166 R28 2.06548 0.00002 -0.00001 0.00062 0.00061 2.06609 R29 2.59903 -0.00001 0.00002 -0.00019 -0.00017 2.59886 R30 2.04174 0.00001 -0.00000 0.00003 0.00003 2.04177 R31 2.76634 -0.00009 0.00001 0.00027 0.00028 2.76662 R32 2.69082 -0.00001 0.00010 -0.00676 -0.00666 2.68416 R33 2.65337 0.00006 -0.00007 0.00528 0.00520 2.65857 R34 2.65252 -0.00005 -0.00009 0.00687 0.00678 2.65930 R35 2.61429 -0.00001 0.00002 -0.00103 -0.00101 2.61328 R36 2.05136 -0.00002 0.00004 -0.00332 -0.00327 2.04809 R37 2.65424 -0.00004 -0.00008 0.00510 0.00503 2.65927 R38 2.04981 -0.00001 0.00001 -0.00114 -0.00113 2.04868 R39 2.65150 0.00002 -0.00006 0.00410 0.00405 2.65555 R40 2.61700 -0.00001 0.00002 -0.00189 -0.00187 2.61513 R41 2.05012 -0.00002 0.00000 -0.00021 -0.00021 2.04991 R42 2.04946 0.00002 0.00001 -0.00037 -0.00036 2.04910 R43 2.63774 -0.00010 -0.00002 0.00188 0.00186 2.63960 R44 2.63599 0.00020 -0.00004 -0.00261 -0.00262 2.63337 R45 2.62067 -0.00010 0.00001 -0.00060 -0.00062 2.62005 R46 2.04571 0.00004 -0.00002 0.00157 0.00156 2.04727 R47 2.62117 -0.00020 -0.00001 0.00132 0.00128 2.62244 R48 2.62784 0.00011 0.00002 -0.00230 -0.00228 2.62556 R49 2.04814 -0.00004 -0.00000 0.00035 0.00035 2.04848 R50 2.61763 -0.00003 -0.00004 0.00096 0.00095 2.61858 R51 2.04842 -0.00000 0.00002 -0.00138 -0.00136 2.04706 A1 1.55955 0.00015 -0.00003 0.00242 0.00240 1.56195 A2 1.85927 -0.00030 0.00017 -0.01520 -0.01503 1.84424 A3 1.91534 -0.00000 0.00004 0.00109 0.00107 1.91641 A4 2.12246 0.00021 0.00059 0.00724 0.00765 2.13011 A5 2.24057 -0.00022 -0.00077 -0.01091 -0.01180 2.22876 A6 1.77483 0.00001 -0.00013 0.00302 0.00289 1.77772 A7 1.77899 -0.00000 -0.00007 0.00125 0.00122 1.78020 A8 1.95396 0.00002 0.00002 -0.00264 -0.00261 1.95135 A9 2.02316 -0.00004 0.00012 -0.00405 -0.00399 2.01917 A10 2.11362 0.00003 -0.00005 0.00183 0.00174 2.11536 A11 2.14637 0.00000 -0.00007 0.00210 0.00201 2.14838 A12 1.93238 0.00003 0.00003 -0.00110 -0.00115 1.93123 A13 2.13386 0.00013 -0.00014 -0.00754 -0.00786 2.12600 A14 2.21684 -0.00015 0.00012 0.00820 0.00812 2.22496 A15 1.96509 0.00066 0.00023 0.01145 0.01163 1.97672 A16 1.87899 -0.00027 -0.00077 -0.01456 -0.01529 1.86370 A17 1.88578 -0.00014 0.00079 0.01555 0.01630 1.90208 A18 1.93193 -0.00012 -0.00011 0.00176 0.00169 1.93362 A19 1.90788 -0.00021 -0.00022 -0.00429 -0.00467 1.90321 A20 1.89222 0.00007 0.00008 -0.01045 -0.01033 1.88189 A21 1.91644 0.00028 0.00006 0.01153 0.01158 1.92802 A22 1.92509 0.00007 -0.00005 -0.00583 -0.00586 1.91923 A23 1.86570 -0.00033 0.00006 -0.00759 -0.00756 1.85813 A24 1.90608 -0.00043 -0.00018 -0.00751 -0.00768 1.89840 A25 1.92424 0.00005 0.00033 0.00521 0.00555 1.92979 A26 1.92612 0.00038 -0.00021 0.00441 0.00420 1.93032 A27 1.93690 0.00013 0.00004 0.00076 0.00079 1.93769 A28 1.92043 0.00027 -0.00021 -0.00340 -0.00363 1.91680 A29 1.88104 -0.00011 -0.00013 0.00561 0.00547 1.88652 A30 1.92722 -0.00024 0.00000 0.01033 0.01034 1.93756 A31 1.90652 0.00004 0.00015 -0.00779 -0.00763 1.89889 A32 1.89049 -0.00009 0.00016 -0.00588 -0.00570 1.88479 A33 1.92514 0.00003 -0.00004 0.00754 0.00750 1.93265 A34 1.93301 -0.00002 0.00006 -0.00714 -0.00709 1.92592 A35 1.93087 0.00002 -0.00003 -0.00177 -0.00182 1.92905 A36 1.89404 -0.00001 -0.00000 0.00024 0.00026 1.89429 A37 1.89033 0.00000 -0.00006 0.00466 0.00458 1.89491 A38 1.88927 -0.00002 0.00007 -0.00344 -0.00341 1.88586 A39 1.98749 -0.00010 0.00004 -0.00207 -0.00204 1.98545 A40 2.14288 -0.00037 0.00026 -0.00801 -0.00778 2.13510 A41 2.15274 0.00048 -0.00031 0.01022 0.00989 2.16264 A42 1.93199 -0.00003 0.00002 -0.00200 -0.00198 1.93001 A43 2.10218 -0.00002 -0.00002 0.00042 0.00040 2.10258 A44 2.24884 0.00006 0.00000 0.00151 0.00151 2.25035 A45 1.99176 -0.00003 -0.00005 0.00427 0.00422 1.99598 A46 2.08787 0.00008 -0.00001 -0.00213 -0.00214 2.08573 A47 2.20354 -0.00005 0.00005 -0.00218 -0.00214 2.20141 A48 2.11607 -0.00003 0.00006 -0.00206 -0.00200 2.11408 A49 2.09653 0.00002 -0.00000 -0.00224 -0.00224 2.09429 A50 2.07058 0.00001 -0.00005 0.00429 0.00424 2.07482 A51 2.11139 -0.00002 0.00003 -0.00254 -0.00252 2.10887 A52 2.09632 0.00008 -0.00004 0.00423 0.00419 2.10050 A53 2.07542 -0.00005 0.00001 -0.00164 -0.00163 2.07379 A54 2.09244 -0.00001 0.00007 -0.00527 -0.00519 2.08725 A55 2.10077 -0.00004 0.00005 -0.00406 -0.00401 2.09675 A56 2.08996 0.00005 -0.00012 0.00933 0.00921 2.09917 A57 2.09628 0.00003 0.00007 -0.00503 -0.00496 2.09131 A58 2.09840 -0.00008 0.00008 -0.00605 -0.00597 2.09242 A59 2.08851 0.00005 -0.00015 0.01107 0.01093 2.09945 A60 2.09307 -0.00004 0.00011 -0.00828 -0.00817 2.08490 A61 2.08952 0.00007 -0.00013 0.00934 0.00920 2.09872 A62 2.10060 -0.00003 0.00002 -0.00106 -0.00104 2.09956 A63 2.11037 0.00002 -0.00001 0.00072 0.00071 2.11108 A64 2.07926 0.00009 -0.00008 0.00425 0.00417 2.08343 A65 2.09354 -0.00011 0.00009 -0.00498 -0.00489 2.08866 A66 2.10604 -0.00034 -0.00000 0.00019 0.00014 2.10618 A67 2.13500 0.00035 -0.00002 0.00339 0.00332 2.13833 A68 2.04190 -0.00001 0.00003 -0.00347 -0.00337 2.03853 A69 2.09287 -0.00004 -0.00003 0.00085 0.00081 2.09368 A70 2.08914 0.00001 -0.00002 0.00271 0.00265 2.09179 A71 2.10117 0.00003 0.00005 -0.00351 -0.00350 2.09767 A72 2.07039 -0.00013 0.00004 -0.00294 -0.00289 2.06750 A73 2.07503 -0.00004 -0.00004 0.00225 0.00222 2.07725 A74 2.13776 0.00017 0.00001 0.00069 0.00067 2.13843 A75 2.06286 -0.00009 0.00001 -0.00084 -0.00083 2.06203 A76 2.09941 0.00013 -0.00005 0.00289 0.00284 2.10225 A77 2.12090 -0.00003 0.00004 -0.00206 -0.00203 2.11888 A78 2.07969 0.00003 -0.00003 -0.00115 -0.00111 2.07858 A79 2.12094 -0.00007 0.00004 -0.00224 -0.00225 2.11870 A80 2.08254 0.00004 -0.00002 0.00335 0.00329 2.08583 A81 2.07772 0.00012 -0.00003 -0.00482 -0.00515 2.07257 A82 2.05400 -0.00005 0.00001 0.00012 -0.00017 2.05383 A83 2.15127 -0.00007 0.00002 0.00392 0.00380 2.15507 A84 3.14285 -0.00017 -0.00044 0.05240 0.05196 3.19480 A85 3.13207 0.00067 -0.00132 0.00845 0.00714 3.13920 D1 -0.00167 0.00003 -0.00009 -0.00074 -0.00084 -0.00250 D2 -3.13054 -0.00009 0.00036 -0.01281 -0.01238 3.14026 D3 0.00556 -0.00004 0.00007 0.00115 0.00124 0.00680 D4 -3.11764 -0.00002 0.00009 0.00453 0.00462 -3.11302 D5 1.22575 0.00002 0.00006 -0.03945 -0.03939 1.18636 D6 -0.87568 0.00033 0.00028 -0.03381 -0.03350 -0.90918 D7 -2.97011 0.00004 0.00053 -0.03128 -0.03078 -3.00089 D8 0.01043 -0.00013 0.00029 -0.01777 -0.01752 -0.00709 D9 3.05504 -0.00021 -0.00095 -0.04439 -0.04562 3.00942 D10 -0.01211 0.00010 -0.00026 0.01580 0.01552 0.00342 D11 -3.13896 0.00003 -0.00046 0.04586 0.04530 -3.09366 D12 -3.04831 0.00016 0.00094 0.04337 0.04419 -3.00412 D13 0.10802 0.00010 0.00074 0.07343 0.07397 0.18199 D14 -1.37603 0.00007 0.00685 0.10764 0.11441 -1.26162 D15 2.77294 -0.00001 0.00736 0.10819 0.11556 2.88850 D16 0.73267 0.00012 0.00727 0.12002 0.12739 0.86007 D17 1.64905 -0.00001 0.00546 0.07666 0.08202 1.73107 D18 -0.48517 -0.00009 0.00597 0.07722 0.08318 -0.40199 D19 -2.52544 0.00004 0.00588 0.08904 0.09501 -2.43043 D20 -0.00591 0.00012 -0.00024 0.01501 0.01475 0.00884 D21 3.12762 0.00003 -0.00014 -0.00144 -0.00158 3.12604 D22 -0.00095 -0.00006 0.00009 -0.00611 -0.00601 -0.00696 D23 -3.13432 0.00003 -0.00001 0.01068 0.01067 -3.12365 D24 0.00775 -0.00002 0.00010 -0.00601 -0.00591 0.00184 D25 3.13373 0.00005 0.00032 -0.03802 -0.03797 3.09576 D26 -0.00274 -0.00001 0.00008 0.00010 0.00018 -0.00257 D27 3.12605 0.00010 -0.00037 0.01210 0.01178 3.13784 D28 0.00723 -0.00002 -0.00002 0.00085 0.00084 0.00807 D29 -3.13958 -0.00006 0.00006 -0.00623 -0.00617 3.13743 D30 1.19854 0.00002 0.00875 0.01112 0.01989 1.21842 D31 -2.97173 0.00001 0.00861 0.00639 0.01498 -2.95675 D32 -0.85264 0.00023 0.00844 0.01032 0.01872 -0.83392 D33 -2.98058 0.00003 0.00785 0.00154 0.00942 -2.97116 D34 -0.86766 0.00002 0.00771 -0.00319 0.00452 -0.86315 D35 1.25143 0.00024 0.00754 0.00074 0.00826 1.25968 D36 -0.89745 -0.00008 0.00774 -0.01296 -0.00517 -0.90263 D37 1.21546 -0.00009 0.00760 -0.01769 -0.01008 1.20538 D38 -2.94863 0.00013 0.00743 -0.01376 -0.00634 -2.95497 D39 -0.98985 0.00015 0.00120 -0.00676 -0.00555 -0.99540 D40 1.14848 0.00012 0.00108 0.00449 0.00559 1.15407 D41 -3.07668 0.00010 0.00108 -0.00119 -0.00010 -3.07678 D42 -3.09749 0.00004 0.00127 -0.01258 -0.01132 -3.10881 D43 -0.95916 0.00001 0.00115 -0.00132 -0.00018 -0.95934 D44 1.09886 -0.00002 0.00115 -0.00700 -0.00587 1.09299 D45 1.06775 0.00002 0.00111 -0.01698 -0.01588 1.05187 D46 -3.07711 -0.00002 0.00099 -0.00572 -0.00474 -3.08185 D47 -1.01909 -0.00004 0.00099 -0.01141 -0.01043 -1.02952 D48 0.00659 0.00011 0.00055 0.03387 0.03444 0.04104 D49 -3.11045 0.00023 0.00041 0.02883 0.02925 -3.08120 D50 2.08888 0.00027 0.00084 0.04612 0.04694 2.13582 D51 -1.02816 0.00040 0.00071 0.04107 0.04175 -0.98641 D52 -2.08718 0.00001 0.00069 0.04300 0.04370 -2.04347 D53 1.07896 0.00014 0.00056 0.03795 0.03851 1.11748 D54 1.02028 0.00012 -0.00001 0.02861 0.02862 1.04890 D55 3.11742 0.00011 -0.00000 0.02922 0.02921 -3.13656 D56 -1.07085 0.00008 0.00011 0.01907 0.01919 -1.05166 D57 -1.11410 -0.00015 0.00023 0.02530 0.02552 -1.08858 D58 0.98304 -0.00016 0.00024 0.02590 0.02612 1.00916 D59 3.07795 -0.00019 0.00035 0.01576 0.01610 3.09406 D60 3.09182 0.00009 -0.00006 0.03109 0.03104 3.12285 D61 -1.09423 0.00008 -0.00005 0.03169 0.03163 -1.06260 D62 1.00068 0.00005 0.00006 0.02155 0.02162 1.02230 D63 2.22627 0.00007 -0.00270 0.07876 0.07606 2.30234 D64 -0.90140 -0.00006 -0.00221 0.06565 0.06343 -0.83797 D65 -1.91289 0.00026 -0.00280 0.08437 0.08158 -1.83131 D66 1.24263 0.00013 -0.00231 0.07126 0.06895 1.31157 D67 0.17410 0.00010 -0.00252 0.07735 0.07483 0.24893 D68 -2.95358 -0.00003 -0.00203 0.06424 0.06220 -2.89138 D69 -0.00839 0.00005 -0.00005 -0.00139 -0.00146 -0.00985 D70 3.13884 0.00008 -0.00013 0.00623 0.00609 -3.13826 D71 3.11284 0.00002 -0.00006 -0.00515 -0.00522 3.10762 D72 -0.02312 0.00006 -0.00015 0.00247 0.00233 -0.02079 D73 3.01171 0.00003 0.00036 -0.01264 -0.01228 2.99943 D74 -0.12830 -0.00001 0.00039 -0.01381 -0.01342 -0.14173 D75 -0.13580 -0.00001 0.00045 -0.02062 -0.02017 -0.15596 D76 3.00738 -0.00005 0.00048 -0.02179 -0.02131 2.98607 D77 3.13948 -0.00005 0.00002 -0.00145 -0.00143 3.13804 D78 -0.01351 -0.00003 -0.00004 0.00371 0.00368 -0.00983 D79 -0.00367 -0.00001 -0.00001 -0.00030 -0.00031 -0.00398 D80 3.12653 0.00001 -0.00006 0.00486 0.00480 3.13133 D81 -3.14150 0.00006 -0.00001 0.00106 0.00105 -3.14045 D82 -0.00486 0.00003 0.00001 -0.00061 -0.00060 -0.00546 D83 0.00163 0.00002 0.00001 -0.00008 -0.00006 0.00157 D84 3.13827 -0.00001 0.00003 -0.00174 -0.00171 3.13656 D85 0.00299 0.00000 -0.00003 0.00126 0.00122 0.00421 D86 3.13916 0.00001 0.00001 0.00133 0.00134 3.14050 D87 -3.12735 -0.00001 0.00002 -0.00388 -0.00385 -3.13120 D88 0.00882 -0.00001 0.00006 -0.00381 -0.00374 0.00509 D89 3.14015 -0.00002 0.00009 -0.00243 -0.00235 3.13780 D90 -0.00024 -0.00001 0.00006 -0.00185 -0.00179 -0.00203 D91 0.00394 -0.00002 0.00005 -0.00246 -0.00242 0.00152 D92 -3.13644 -0.00001 0.00002 -0.00188 -0.00186 -3.13830 D93 3.14104 0.00003 -0.00008 0.00207 0.00198 -3.14017 D94 0.00093 0.00003 -0.00007 0.00425 0.00418 0.00511 D95 -0.00177 0.00002 -0.00006 0.00149 0.00143 -0.00034 D96 3.14132 0.00002 -0.00005 0.00367 0.00362 -3.13825 D97 0.00105 -0.00003 0.00002 -0.00053 -0.00051 0.00055 D98 -3.13555 0.00000 0.00000 0.00112 0.00112 -3.13443 D99 3.14114 -0.00003 0.00001 -0.00272 -0.00269 3.13845 D100 0.00454 0.00001 -0.00001 -0.00106 -0.00107 0.00348 D101 -3.12416 0.00006 -0.00037 -0.00604 -0.00643 -3.13059 D102 0.01362 0.00007 -0.00044 0.00734 0.00691 0.02053 D103 -0.00584 -0.00006 -0.00025 -0.00117 -0.00144 -0.00728 D104 3.13193 -0.00004 -0.00032 0.01221 0.01191 -3.13935 D105 0.00460 0.00019 0.00039 0.04329 0.04364 0.04823 D106 3.12400 -0.00009 0.00044 0.00083 0.00130 3.12529 D107 -3.11330 0.00032 0.00026 0.03838 0.03859 -3.07471 D108 0.00610 0.00004 0.00031 -0.00408 -0.00375 0.00235 D109 -3.14098 0.00002 0.00008 0.00289 0.00296 -3.13802 D110 0.00099 0.00004 0.00002 0.00344 0.00346 0.00446 D111 0.00446 0.00001 0.00015 -0.01060 -0.01044 -0.00598 D112 -3.13675 0.00002 0.00009 -0.01005 -0.00994 3.13649 D113 -3.13725 0.00002 0.00010 0.00008 0.00020 -3.13705 D114 -0.00040 -0.00001 0.00000 -0.00279 -0.00279 -0.00319 D115 0.00396 0.00001 0.00016 -0.00047 -0.00030 0.00366 D116 3.14081 -0.00003 0.00006 -0.00335 -0.00329 3.13752 D117 -0.00378 -0.00003 -0.00010 -0.00461 -0.00471 -0.00849 D118 3.13341 -0.00009 -0.00013 -0.01368 -0.01381 3.11960 D119 -3.14057 0.00001 0.00000 -0.00171 -0.00171 3.14091 D120 -0.00337 -0.00006 -0.00003 -0.01078 -0.01080 -0.01418 D121 3.11841 -0.00027 -0.00009 -0.03491 -0.03505 3.08337 D122 -0.00127 0.00000 -0.00014 0.00707 0.00693 0.00566 D123 -0.01888 -0.00021 -0.00006 -0.02603 -0.02611 -0.04499 D124 -3.13856 0.00006 -0.00011 0.01595 0.01587 -3.12269 Item Value Threshold Converged? Maximum Force 0.000749 0.000002 NO RMS Force 0.000155 0.000001 NO Maximum Displacement 0.547011 0.000006 NO RMS Displacement 0.080163 0.000004 NO Predicted change in Energy=-2.159843D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.908388 8.065777 6.713827 2 9 0 -1.722563 11.025044 3.028449 3 9 0 2.366981 9.279158 -0.080477 4 8 0 1.170976 8.285298 4.444038 5 7 0 1.090369 11.265253 4.987955 6 7 0 2.393813 10.995187 5.264756 7 7 0 2.195395 12.981995 4.171734 8 7 0 -0.462745 7.303114 6.523263 9 7 0 3.609111 4.046350 12.064880 10 6 0 3.006781 12.051981 4.747998 11 6 0 0.995391 12.445382 4.343898 12 6 0 0.037153 10.298491 5.226656 13 6 0 0.050426 9.113694 4.217861 14 6 0 -1.272545 8.285820 4.393243 15 6 0 -1.292230 7.080479 3.457342 16 6 0 -1.419695 7.858099 5.825487 17 6 0 -2.171473 7.356748 8.084772 18 6 0 -0.867633 7.015808 7.810738 19 6 0 2.810001 4.557552 11.378713 20 6 0 0.072849 6.384704 8.738415 21 6 0 -0.242232 6.230751 10.100862 22 6 0 0.649065 5.629921 10.970901 23 6 0 1.888898 5.171243 10.488505 24 6 0 2.220070 5.319710 9.130921 25 6 0 1.316666 5.920454 8.271819 26 6 0 0.174886 9.626738 2.793873 27 6 0 1.230355 9.213916 1.977381 28 6 0 1.336914 9.701789 0.683966 29 6 0 0.428479 10.604775 0.149949 30 6 0 -0.621070 11.031666 0.954063 31 6 0 -0.726229 10.536384 2.243939 32 1 0 4.080528 12.162753 4.810358 33 1 0 0.040345 12.869201 4.069748 34 1 0 1.014620 7.861159 5.306419 35 1 0 -2.114855 8.936325 4.147167 36 1 0 -2.733740 7.212927 8.996122 37 1 0 -1.189463 6.588186 10.487667 38 1 0 0.395087 5.518001 12.018884 39 1 0 3.174712 4.963094 8.759171 40 1 0 1.565851 6.030782 7.222286 41 1 0 1.958728 8.506054 2.354331 42 1 0 0.546227 10.967397 -0.864800 43 1 0 -1.348641 11.750730 0.597644 44 1 0 -0.905731 10.841048 5.173322 45 1 0 0.139270 9.905319 6.238733 46 1 0 -0.449498 6.416438 3.664079 47 1 0 -2.217450 6.516534 3.584517 48 1 0 -1.233124 7.403781 2.414583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.872931 0.000000 3 F 8.687024 5.425672 0.000000 4 O 4.673473 4.228791 4.784290 0.000000 5 N 5.404197 3.436561 5.591361 3.030259 0.000000 6 N 6.228530 4.684710 5.614000 3.084218 1.359603 7 N 7.528615 4.526274 5.641077 4.814826 2.198751 8 N 2.568879 5.258673 7.451275 2.820799 4.524144 9 N 9.341700 12.601033 13.282879 9.054856 10.418229 10 C 7.398887 5.135966 5.604647 4.201246 2.085463 11 C 6.327479 3.336921 5.610823 4.164991 1.347788 12 C 3.984081 2.908023 5.884964 2.439465 1.449438 13 C 4.010307 2.865563 4.885644 1.411746 2.510723 14 C 2.847721 3.093304 5.852098 2.444049 3.848905 15 C 3.766626 3.991082 5.544383 2.914197 5.052908 16 C 1.745992 4.236118 7.158124 2.966897 4.313998 17 C 1.710338 6.262933 9.537533 5.028829 5.958717 18 C 2.543684 6.298823 8.823648 4.135481 5.464399 19 C 8.171217 11.493456 12.401729 8.041904 9.422960 20 C 3.976524 7.573637 9.561055 4.822843 6.238674 21 C 4.684839 8.671543 10.943512 6.182069 7.298209 22 C 6.059005 9.890122 11.764401 7.065646 8.230878 23 C 6.755773 10.147023 11.349314 6.837275 8.248070 24 C 6.299549 9.237715 10.027396 5.644660 7.334158 25 C 4.988070 7.923806 9.063384 4.501736 6.277090 26 C 5.225822 2.368670 3.631527 2.348340 2.887357 27 C 6.393851 3.620035 2.351799 2.636333 3.645700 28 C 7.553698 4.075292 1.350566 4.021458 4.585796 29 C 7.788818 3.617923 2.359693 4.936646 4.927538 30 C 6.870459 2.348703 3.615247 4.788934 4.388151 31 C 5.553883 1.359017 4.068351 3.675215 3.370593 32 H 8.321860 6.176200 5.930568 4.861515 3.126994 33 H 6.225678 2.755551 5.960371 4.736093 2.125630 34 H 4.172848 4.763559 5.732212 0.973675 3.419797 35 H 2.824056 2.401702 6.170686 3.362834 4.050221 36 H 2.442688 7.153170 10.614675 6.092476 6.863714 37 H 4.402254 8.695392 11.470628 6.706513 7.570959 38 H 6.748907 10.753600 12.822996 8.101743 9.107595 39 H 7.128407 9.673248 9.870168 5.802790 7.634380 40 H 4.941513 7.303739 8.032690 3.599643 5.711217 41 H 6.548883 4.511281 2.587016 2.244139 3.911930 42 H 8.819828 4.506453 2.603932 5.980613 5.885537 43 H 7.308857 2.564225 4.513797 5.757815 5.045720 44 H 3.753121 2.302510 6.383773 3.372895 2.049080 45 H 3.591358 3.876356 6.729577 2.628653 2.078090 46 H 4.250579 4.823274 5.490849 2.593629 5.256885 47 H 3.559513 4.569551 6.487009 3.917746 5.954967 48 H 4.661357 3.705392 4.764780 3.267332 5.189588 6 7 8 9 10 6 N 0.000000 7 N 2.276285 0.000000 8 N 4.834787 6.696648 0.000000 9 N 9.798213 12.006086 7.608945 0.000000 10 C 1.326493 1.362114 6.143364 10.862306 0.000000 11 C 2.215091 1.325747 5.772236 11.704223 2.088959 12 C 2.457780 3.601676 3.302026 9.930230 3.481743 13 C 3.182367 4.423435 2.975975 9.995895 4.201739 14 C 4.641377 5.842067 2.481627 10.032831 5.711607 15 C 5.672617 6.892154 3.183941 10.359478 6.697993 16 C 4.969766 6.485221 1.307919 8.874026 6.192198 17 C 6.483252 8.125566 2.315370 7.759842 7.745553 18 C 5.740602 7.630196 1.379880 6.852492 7.053687 19 C 8.888016 11.103582 6.467177 1.170781 10.008575 20 C 6.221714 8.299640 2.457079 5.388730 7.526580 21 C 7.282616 9.309989 3.741364 4.843740 8.549617 22 C 8.024357 10.132759 4.880284 3.530774 9.248037 23 C 7.839695 10.050044 5.079197 2.590266 9.030373 24 C 6.869385 9.127144 4.234533 3.486975 8.071704 25 C 5.996298 8.212688 2.852280 4.811951 7.271137 26 C 3.591872 4.151952 4.440062 11.352806 4.209517 27 C 3.915787 4.465972 5.213712 11.581013 4.345874 28 C 4.875813 4.864285 6.564283 12.910155 4.982792 29 C 5.493288 4.994790 7.232868 13.967639 5.466636 30 C 5.260506 4.699965 6.703966 13.789102 5.347550 31 C 4.366977 4.270046 5.369923 12.544585 4.743702 32 H 2.101118 2.152376 6.869604 10.896161 1.081245 33 H 3.237095 2.160409 6.103619 12.429840 3.150811 34 H 3.424330 5.376309 1.993673 8.182967 4.673706 35 H 5.080944 5.911540 3.323052 10.925467 6.024903 36 H 7.383792 8.991844 3.358658 7.725040 8.626505 37 H 7.716237 9.603597 4.093377 5.654630 8.966901 38 H 8.922596 10.978620 5.841606 3.535226 10.118282 39 H 7.014762 9.290125 4.868888 3.457866 8.146780 40 H 5.400255 7.617188 2.494527 5.618149 6.667324 41 H 3.854303 4.836633 4.968963 10.812377 4.404731 42 H 6.402016 5.669660 8.308338 14.981949 6.223677 43 H 6.029821 5.181730 7.461841 14.677680 6.023777 44 H 3.304407 3.899208 3.812552 10.679199 4.117646 45 H 2.686895 4.238641 2.686048 8.961658 3.879828 46 H 5.622412 7.096458 2.993543 9.626167 6.699260 47 H 6.644191 7.849855 3.511969 10.581454 7.699834 48 H 5.846054 6.779292 4.181491 11.306981 6.710244 11 12 13 14 15 11 C 0.000000 12 C 2.511299 0.000000 13 C 3.465398 1.556145 0.000000 14 C 4.737924 2.541797 1.570474 0.000000 15 C 5.899269 3.905551 2.552465 1.526153 0.000000 16 C 5.391744 2.904568 2.514406 1.501973 2.495806 17 C 7.065222 4.658402 4.793401 3.911347 4.718315 18 C 6.705975 4.274590 4.260601 3.668263 4.374530 19 C 10.723772 8.859734 8.924768 8.908645 9.270468 20 C 7.542856 5.258465 5.280464 4.929995 5.498843 21 C 8.561307 6.354719 6.557950 6.153192 6.779446 22 C 9.512497 7.427404 7.622243 7.349283 7.894701 23 C 9.563872 7.576588 7.631767 7.539730 7.949969 24 C 8.671253 6.693032 6.575700 6.591037 6.901164 25 C 7.622760 5.484286 5.313636 5.228989 5.597427 26 C 3.319722 2.527578 1.518699 2.539902 3.012649 27 C 4.012229 3.627371 2.534172 3.600313 3.620120 28 C 4.586834 4.762506 3.806484 4.751103 4.634143 29 C 4.615023 5.100971 4.349041 5.126068 5.130336 30 C 4.012794 4.384729 3.844724 4.448825 4.725329 31 C 3.319348 3.088032 2.554135 3.159590 3.706209 32 H 3.132975 4.471874 5.088175 6.622687 7.518423 33 H 1.080228 2.819042 3.758440 4.778673 5.971608 34 H 4.684219 2.627240 1.919237 2.499070 3.057794 35 H 4.693166 2.766212 2.173683 1.092335 2.143999 36 H 7.932729 5.604233 5.847758 4.946988 5.724821 37 H 8.765057 6.553563 6.872116 6.326995 7.048289 38 H 10.356369 8.313577 8.596730 8.282042 8.865009 39 H 8.957048 7.126668 6.900155 7.062572 7.248881 40 H 7.053909 4.953059 4.563708 4.598388 4.842034 41 H 4.517156 3.893011 2.735615 3.827113 3.717206 42 H 5.432930 6.149181 5.432815 6.176229 6.096636 43 H 4.473416 5.045510 4.692262 5.139841 5.476523 44 H 2.622231 1.089147 2.193375 2.696714 4.151608 45 H 3.282569 1.090556 2.172208 2.832284 4.214861 46 H 6.236827 4.212933 2.798533 2.168795 1.092651 47 H 6.786033 4.699261 3.505656 2.162696 1.090981 48 H 5.840058 4.230922 2.796983 2.166712 1.093327 16 17 18 19 20 16 C 0.000000 17 C 2.433288 0.000000 18 C 2.226083 1.375257 0.000000 19 C 7.721545 6.595501 5.683174 0.000000 20 C 3.589391 2.531620 1.464031 4.219201 0.000000 21 C 4.723718 3.009063 2.500422 3.707914 1.406855 22 C 5.976606 4.389431 3.769308 2.446617 2.426049 23 C 6.317414 5.200094 4.262783 1.420394 2.798809 24 C 5.533281 4.952737 3.762120 2.445705 2.428751 25 C 4.150504 3.776909 2.486677 3.706796 1.407239 26 C 3.855056 6.217062 5.750890 10.312127 6.771911 27 C 4.865071 7.233376 6.577331 10.609526 7.419962 28 C 6.118278 8.519386 7.928771 11.958712 8.801992 29 C 6.570518 8.959400 8.558521 12.974040 9.575867 30 C 5.868569 8.170421 7.949962 12.742046 9.092410 31 C 4.525660 6.805450 6.588148 11.475864 7.749400 32 H 7.057831 8.538559 7.744522 10.128998 8.054624 33 H 5.506858 7.169358 7.005829 11.409447 7.990382 34 H 2.489042 4.257331 3.244859 7.142126 3.852979 35 H 2.112481 4.242995 4.320382 9.783819 5.690024 36 H 3.492261 1.080457 2.219537 6.592482 2.937569 37 H 4.837520 2.707200 2.729905 4.573090 2.166730 38 H 6.864959 5.044350 4.641809 2.676582 3.408297 39 H 6.172206 5.896277 4.631816 2.675721 3.412178 40 H 3.768769 4.058283 2.690427 4.581943 2.157073 41 H 4.886974 7.156635 6.323095 9.887103 6.986644 42 H 7.634954 10.025843 9.637376 14.004086 10.651146 43 H 6.518280 8.720162 8.641735 13.611303 9.853275 44 H 3.096363 4.713702 4.646490 9.581015 5.790208 45 H 2.606196 3.904178 3.440106 7.883579 4.318281 46 H 2.773328 4.836518 4.210565 8.578775 5.101249 47 H 2.730962 4.578249 4.464551 9.479576 5.641410 48 H 3.446082 5.747500 5.422416 10.237359 6.537196 21 22 23 24 25 21 C 0.000000 22 C 1.382886 0.000000 23 C 2.411336 1.407223 0.000000 24 C 2.798877 2.439224 1.405258 0.000000 25 C 2.423189 2.795557 2.408829 1.383867 0.000000 26 C 8.068383 9.113900 9.055199 7.930413 6.711788 27 C 8.778310 9.698779 9.445428 8.204725 7.104526 28 C 10.159712 11.084867 10.814783 9.556864 8.477879 29 C 10.890483 11.911793 11.770380 10.573532 9.417883 30 C 10.337129 11.451162 11.469528 10.371091 9.133941 31 C 8.972401 10.105675 10.178236 9.128247 7.862288 32 H 9.047891 9.612758 9.269617 8.303963 7.654211 33 H 8.973472 10.020160 10.191965 9.346737 8.220188 34 H 5.217719 6.099049 5.903730 4.747514 3.556848 35 H 6.802450 8.070619 8.391570 7.530557 6.154963 36 H 2.897021 4.224810 5.269199 5.304967 4.312875 37 H 1.083800 2.128842 3.388810 3.882616 3.411236 38 H 2.143128 1.084113 2.166512 3.422019 3.879661 39 H 3.883632 3.422762 2.165004 1.084765 2.146248 40 H 3.405196 3.879858 3.392838 2.139279 1.084337 41 H 8.368391 9.177834 8.791509 7.492881 6.489549 42 H 11.970933 12.983953 12.817789 11.602266 10.466281 43 H 11.045609 12.208996 12.312613 11.265458 9.999448 44 H 6.780539 7.948908 8.258801 7.477860 6.225109 45 H 5.344533 6.397838 6.597972 5.807090 4.625890 46 H 6.442796 7.430686 7.320614 6.181891 4.959497 47 H 6.815124 7.972556 8.144749 7.203233 5.900516 48 H 7.838160 8.938668 8.939768 7.834354 6.558118 26 27 28 29 30 26 C 0.000000 27 C 1.396816 0.000000 28 C 2.409907 1.386470 0.000000 29 C 2.830407 2.432489 1.387736 0.000000 30 C 2.447911 2.789116 2.382273 1.389384 0.000000 31 C 1.393517 2.376593 2.717834 2.392242 1.385692 32 H 5.074605 4.984464 5.532709 6.122432 6.185094 33 H 3.487050 4.376669 4.814261 4.543468 3.677159 34 H 3.183600 3.599859 4.985867 5.870279 5.627663 35 H 2.747906 3.996930 4.949182 5.022950 4.100946 36 H 7.263228 8.305464 9.584185 9.987945 9.149910 37 H 8.383836 9.229027 10.591962 11.207994 10.533621 38 H 10.101042 10.732625 12.119055 12.913095 12.404166 39 H 8.144526 8.236667 9.541576 10.653125 10.590337 40 H 5.871671 6.144422 7.501889 8.498999 8.311563 41 H 2.152028 1.083369 2.146289 3.406698 3.872315 42 H 3.914225 3.408918 2.150727 1.084009 2.162170 43 H 3.414074 3.871734 3.379026 2.161434 1.083258 44 H 2.881676 4.174262 5.146036 5.202905 4.233145 45 H 3.456289 4.452822 5.686055 6.135648 5.456602 46 H 3.384249 3.673246 4.781827 5.537338 5.354806 47 H 4.002719 4.663273 5.585029 5.959103 5.463894 48 H 2.658551 3.088116 3.857586 4.258621 3.958444 31 32 33 34 35 31 C 0.000000 32 H 5.686518 0.000000 33 H 3.059943 4.167811 0.000000 34 H 4.423366 5.305617 5.249671 0.000000 35 H 2.847938 7.016582 4.485353 3.506203 0.000000 36 H 7.788931 9.405086 7.997384 5.299464 5.183193 37 H 9.152153 9.543607 9.063843 5.772674 6.824371 38 H 11.044957 10.473684 10.833040 7.136624 8.941403 39 H 9.419509 8.261278 9.711924 4.998627 8.064531 40 H 7.094929 7.052805 7.683075 2.706415 5.607685 41 H 3.367999 4.889330 5.065560 3.165763 4.471406 42 H 3.386617 6.791729 5.312489 6.924742 6.027141 43 H 2.138299 6.884228 3.903302 6.548766 4.594244 44 H 2.950649 5.171211 2.495264 3.547562 2.478496 45 H 4.135905 4.761279 3.674082 2.411231 3.224078 46 H 4.366615 7.406431 6.484031 2.632136 3.058858 47 H 4.492225 8.546753 6.759398 3.901184 2.486461 48 H 3.177934 7.524789 5.850821 3.691106 2.475477 36 37 38 39 40 36 H 0.000000 37 H 2.236023 0.000000 38 H 4.668985 2.449637 0.000000 39 H 6.326745 4.967358 4.319719 0.000000 40 H 4.799005 4.308732 4.963969 2.467875 0.000000 41 H 8.234368 8.929752 10.236065 7.419781 5.475245 42 H 11.049526 12.290997 13.989571 11.643943 9.529468 43 H 9.645963 11.157498 13.127537 11.538772 9.224855 44 H 5.578412 6.812459 8.768619 8.003666 5.783219 45 H 4.806907 5.551787 7.261140 6.323931 4.244355 46 H 5.855155 6.865741 8.445312 6.419273 4.107457 47 H 5.480601 6.979639 8.885998 7.633192 5.270928 48 H 6.753142 8.114295 9.922189 8.101837 5.730043 41 42 43 44 45 41 H 0.000000 42 H 4.291407 0.000000 43 H 4.955054 2.518507 0.000000 44 H 4.648014 6.211527 4.686206 0.000000 45 H 4.511868 7.194012 6.118931 1.761452 0.000000 46 H 3.446953 6.497187 6.218211 4.697141 4.375818 47 H 4.786649 6.873465 6.088765 4.790233 4.907429 48 H 3.377359 5.159438 4.712810 4.419574 4.771298 46 47 48 46 H 0.000000 47 H 1.772569 0.000000 48 H 1.774867 1.767725 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): 0.2400828 0.0700409 0.0649169 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 3124.4273166023 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-28393.chk" B after Tr= 0.064887 -0.032577 0.030911 Rot= 0.999998 0.001097 0.000676 -0.001383 Ang= 0.22 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39945603. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2928. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3021 1688. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1869. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1377 30. Error on total polarization charges = 0.00904 SCF Done: E(RM06L) = -1795.28592324 A.U. after 11 cycles NFock= 11 Conv=0.10D-07 -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 -0.000017933 0.000314931 -0.001737951 2 9 -0.003131363 -0.001166934 -0.000079234 3 9 -0.001832170 0.000975271 0.001009790 4 8 -0.002174225 0.001830205 0.001793094 5 7 -0.000261956 -0.002677348 0.001799369 6 7 -0.000045615 -0.002627423 -0.001613824 7 7 -0.001249734 -0.000646378 0.001210685 8 7 -0.002330343 0.000324264 0.000019727 9 7 -0.003550011 0.001550099 -0.000216466 10 6 -0.004284534 0.001975823 0.000311823 11 6 0.004253224 0.000768385 -0.000380918 12 6 0.002644311 -0.000581014 -0.000735112 13 6 -0.000174826 0.000831837 -0.000284766 14 6 0.004166630 0.001671847 0.001060062 15 6 -0.000334978 -0.000578354 0.000404390 16 6 -0.001326531 -0.000632398 0.000105329 17 6 0.000681302 -0.000092930 -0.000455341 18 6 0.001480229 -0.001233907 0.000458220 19 6 0.007056330 -0.003119567 0.000282954 20 6 0.001221343 -0.000313894 0.000353188 21 6 0.001673699 -0.000584983 -0.002856736 22 6 0.001724428 0.000032050 -0.003524889 23 6 -0.002451319 0.000606428 0.002040225 24 6 -0.002422605 0.000491801 0.002165496 25 6 -0.002575814 0.001042929 0.000851149 26 6 0.001026289 -0.000478465 -0.001126223 27 6 -0.000289795 -0.001505255 -0.000214020 28 6 0.000814590 -0.000244935 -0.000810940 29 6 0.001348420 -0.001057437 -0.001021591 30 6 0.000033883 -0.000433164 0.000857350 31 6 0.001517900 0.003208750 0.000813118 32 1 0.000024904 -0.000001533 -0.000235021 33 1 -0.000261896 0.000603097 -0.002375692 34 1 0.000950178 -0.000880465 0.000237713 35 1 -0.000852119 0.002130954 -0.000707677 36 1 0.000274344 0.000148543 0.000092959 37 1 -0.001050432 0.000754237 -0.000074994 38 1 0.000859763 -0.000444555 0.000400652 39 1 0.000081556 -0.000135240 0.000827089 40 1 -0.000493881 0.000307564 -0.000165878 41 1 -0.000265664 0.000749186 0.000064257 42 1 0.000158419 -0.000145925 0.000128797 43 1 -0.000522284 0.000177825 0.000071668 44 1 -0.001632386 -0.000010525 -0.000307529 45 1 0.001812341 -0.000249690 0.001340787 46 1 0.000078587 0.000477095 -0.000098851 47 1 -0.000646722 -0.000973435 0.000030490 48 1 0.000296469 -0.000157366 0.000293272 ------------------------------------------------------------------- Cartesian Forces: Max 0.007056330 RMS 0.001500155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004761579 RMS 0.001048953 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 11 12 15 13 18 17 DE= 9.45D-04 DEPred=-2.16D-04 R=-4.38D+00 Trust test=-4.38D+00 RLast= 3.82D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 1 1 1 1 1 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00138 0.00389 0.00642 0.00703 Eigenvalues --- 0.00956 0.01189 0.01230 0.01434 0.01643 Eigenvalues --- 0.01784 0.01801 0.01930 0.02009 0.02046 Eigenvalues --- 0.02069 0.02116 0.02132 0.02148 0.02163 Eigenvalues --- 0.02173 0.02175 0.02198 0.02207 0.02216 Eigenvalues --- 0.02230 0.02236 0.02239 0.02256 0.02258 Eigenvalues --- 0.02264 0.02305 0.02432 0.02497 0.02694 Eigenvalues --- 0.03565 0.03634 0.04367 0.04689 0.05113 Eigenvalues --- 0.05436 0.05580 0.05613 0.05680 0.05901 Eigenvalues --- 0.07204 0.08142 0.08468 0.09645 0.12606 Eigenvalues --- 0.14872 0.15655 0.15964 0.15996 0.15999 Eigenvalues --- 0.15999 0.16000 0.16001 0.16002 0.16003 Eigenvalues --- 0.16010 0.16014 0.16069 0.16370 0.16623 Eigenvalues --- 0.18410 0.19173 0.20292 0.21952 0.22026 Eigenvalues --- 0.22431 0.22819 0.23374 0.23488 0.23706 Eigenvalues --- 0.23931 0.24318 0.24573 0.24950 0.24991 Eigenvalues --- 0.24998 0.25132 0.25208 0.25875 0.26107 Eigenvalues --- 0.27061 0.28922 0.29572 0.30092 0.30594 Eigenvalues --- 0.31612 0.33546 0.34315 0.34377 0.34488 Eigenvalues --- 0.34540 0.34638 0.35040 0.35161 0.35232 Eigenvalues --- 0.35396 0.35428 0.35478 0.35530 0.35569 Eigenvalues --- 0.35675 0.35717 0.35955 0.36359 0.37627 Eigenvalues --- 0.38423 0.39036 0.41404 0.41686 0.42328 Eigenvalues --- 0.43074 0.43965 0.44175 0.45191 0.45679 Eigenvalues --- 0.46635 0.46712 0.46850 0.47029 0.47286 Eigenvalues --- 0.47618 0.48005 0.49151 0.49956 0.51587 Eigenvalues --- 0.52128 0.53095 0.53620 0.55262 0.58491 Eigenvalues --- 0.63232 0.66793 1.21960 RFO step: Lambda=-6.97616442D-05 EMin= 9.58664869D-06 Quartic linear search produced a step of -0.90398. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.875 Iteration 1 RMS(Cart)= 0.11389034 RMS(Int)= 0.00251300 Iteration 2 RMS(Cart)= 0.00463329 RMS(Int)= 0.00002892 Iteration 3 RMS(Cart)= 0.00000670 RMS(Int)= 0.00002881 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002881 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29945 -0.00137 -0.00542 -0.00046 -0.00587 3.29357 R2 3.23207 0.00129 0.00439 0.00077 0.00515 3.23722 R3 2.56817 0.00183 0.00391 0.00278 0.00668 2.57485 R4 2.55220 -0.00227 -0.00723 -0.00195 -0.00918 2.54302 R5 2.66781 -0.00120 -0.00548 -0.00123 -0.00671 2.66111 R6 1.83998 0.00044 -0.00067 -0.00107 -0.00173 1.83824 R7 2.56928 -0.00171 -0.00221 -0.00121 -0.00344 2.56583 R8 2.54695 0.00207 0.00382 0.00166 0.00545 2.55240 R9 2.73904 -0.00285 -0.00767 -0.00323 -0.01090 2.72814 R10 2.50671 0.00010 0.00005 0.00068 0.00074 2.50745 R11 2.57402 -0.00207 -0.00428 -0.00062 -0.00486 2.56916 R12 2.50530 -0.00352 -0.00588 -0.00225 -0.00812 2.49718 R13 2.47161 -0.00087 -0.00104 -0.00022 -0.00125 2.47036 R14 2.60760 -0.00090 -0.00198 -0.00065 -0.00262 2.60497 R15 2.21246 -0.00323 -0.00277 -0.00053 -0.00330 2.20916 R16 2.04326 0.00001 0.00022 -0.00003 0.00020 2.04345 R17 2.04134 0.00107 0.00288 0.00046 0.00333 2.04467 R18 2.94069 -0.00327 -0.00924 0.00049 -0.00874 2.93195 R19 2.05819 0.00142 0.00486 0.00024 0.00509 2.06328 R20 2.06085 0.00150 0.00378 0.00125 0.00503 2.06589 R21 2.96777 -0.00218 -0.00830 0.00157 -0.00673 2.96104 R22 2.86992 0.00022 0.00148 0.00009 0.00157 2.87149 R23 2.88401 0.00059 0.00246 -0.00127 0.00118 2.88520 R24 2.83832 -0.00097 -0.00364 -0.00148 -0.00512 2.83320 R25 2.06421 0.00209 0.00388 0.00143 0.00531 2.06953 R26 2.06481 -0.00025 -0.00048 -0.00047 -0.00095 2.06387 R27 2.06166 0.00106 0.00208 0.00051 0.00259 2.06425 R28 2.06609 -0.00031 -0.00055 -0.00008 -0.00063 2.06546 R29 2.59886 -0.00002 0.00015 0.00033 0.00048 2.59934 R30 2.04177 -0.00008 -0.00002 0.00001 -0.00001 2.04176 R31 2.76662 0.00002 -0.00025 0.00009 -0.00016 2.76645 R32 2.68416 0.00299 0.00602 0.00132 0.00734 2.69150 R33 2.65857 -0.00262 -0.00470 -0.00107 -0.00577 2.65280 R34 2.65930 -0.00337 -0.00613 -0.00123 -0.00736 2.65193 R35 2.61328 0.00117 0.00092 0.00023 0.00115 2.61442 R36 2.04809 0.00114 0.00296 0.00061 0.00357 2.05165 R37 2.65927 -0.00268 -0.00455 -0.00105 -0.00560 2.65367 R38 2.04868 0.00023 0.00102 0.00019 0.00121 2.04988 R39 2.65555 -0.00206 -0.00366 -0.00072 -0.00438 2.65118 R40 2.61513 0.00134 0.00169 0.00030 0.00199 2.61712 R41 2.04991 -0.00017 0.00019 0.00001 0.00020 2.05011 R42 2.04910 0.00008 0.00032 0.00018 0.00050 2.04960 R43 2.63960 -0.00043 -0.00168 -0.00020 -0.00187 2.63773 R44 2.63337 0.00142 0.00237 -0.00051 0.00186 2.63523 R45 2.62005 -0.00020 0.00056 0.00020 0.00076 2.62081 R46 2.04727 -0.00065 -0.00141 -0.00027 -0.00168 2.04559 R47 2.62244 -0.00096 -0.00115 -0.00001 -0.00117 2.62127 R48 2.62556 0.00124 0.00206 0.00017 0.00224 2.62779 R49 2.04848 -0.00015 -0.00031 0.00001 -0.00030 2.04818 R50 2.61858 -0.00028 -0.00086 -0.00050 -0.00136 2.61722 R51 2.04706 0.00045 0.00123 0.00024 0.00147 2.04853 A1 1.56195 -0.00080 -0.00217 -0.00069 -0.00285 1.55910 A2 1.84424 0.00227 0.01359 0.00267 0.01626 1.86050 A3 1.91641 -0.00011 -0.00096 0.00027 -0.00067 1.91573 A4 2.13011 -0.00091 -0.00691 0.00631 -0.00042 2.12969 A5 2.22876 0.00098 0.01067 -0.01006 0.00075 2.22951 A6 1.77772 -0.00175 -0.00261 -0.00147 -0.00417 1.77355 A7 1.78020 -0.00077 -0.00110 -0.00083 -0.00194 1.77826 A8 1.95135 0.00120 0.00236 -0.00014 0.00223 1.95359 A9 2.01917 0.00213 0.00361 0.00161 0.00520 2.02437 A10 2.11536 -0.00095 -0.00157 -0.00047 -0.00206 2.11330 A11 2.14838 -0.00116 -0.00181 -0.00106 -0.00288 2.14550 A12 1.93123 0.00051 0.00104 0.00049 0.00144 1.93268 A13 2.12600 0.00107 0.00710 -0.00260 0.00451 2.13051 A14 2.22496 -0.00157 -0.00734 0.00228 -0.00506 2.21990 A15 1.97672 -0.00211 -0.01051 0.00253 -0.00795 1.96877 A16 1.86370 0.00139 0.01382 -0.01001 0.00376 1.86746 A17 1.90208 -0.00028 -0.01474 0.01179 -0.00292 1.89916 A18 1.93362 -0.00047 -0.00152 -0.00155 -0.00311 1.93051 A19 1.90321 0.00140 0.00422 -0.00278 0.00158 1.90479 A20 1.88189 0.00014 0.00934 0.00011 0.00940 1.89130 A21 1.92802 -0.00148 -0.01047 0.00094 -0.00952 1.91850 A22 1.91923 0.00083 0.00530 -0.00248 0.00282 1.92205 A23 1.85813 0.00118 0.00684 0.00216 0.00903 1.86717 A24 1.89840 0.00097 0.00694 -0.00278 0.00416 1.90256 A25 1.92979 0.00011 -0.00502 0.00573 0.00072 1.93051 A26 1.93032 -0.00164 -0.00380 -0.00350 -0.00730 1.92302 A27 1.93769 0.00044 -0.00071 0.00040 -0.00033 1.93737 A28 1.91680 0.00200 0.00328 -0.00488 -0.00160 1.91520 A29 1.88652 -0.00137 -0.00495 -0.00177 -0.00670 1.87981 A30 1.93756 -0.00225 -0.00934 0.00169 -0.00766 1.92990 A31 1.89889 0.00090 0.00689 0.00242 0.00931 1.90820 A32 1.88479 0.00029 0.00515 0.00217 0.00731 1.89210 A33 1.93265 -0.00058 -0.00678 -0.00034 -0.00713 1.92552 A34 1.92592 0.00077 0.00641 0.00090 0.00730 1.93323 A35 1.92905 0.00003 0.00165 -0.00078 0.00086 1.92991 A36 1.89429 -0.00007 -0.00023 0.00016 -0.00007 1.89422 A37 1.89491 -0.00006 -0.00414 -0.00082 -0.00496 1.88995 A38 1.88586 -0.00009 0.00308 0.00091 0.00399 1.88985 A39 1.98545 0.00037 0.00185 0.00080 0.00263 1.98808 A40 2.13510 0.00032 0.00703 0.00267 0.00966 2.14476 A41 2.16264 -0.00068 -0.00894 -0.00348 -0.01246 2.15018 A42 1.93001 0.00072 0.00179 0.00024 0.00203 1.93204 A43 2.10258 -0.00016 -0.00036 0.00004 -0.00032 2.10226 A44 2.25035 -0.00056 -0.00137 -0.00032 -0.00169 2.24866 A45 1.99598 -0.00149 -0.00381 -0.00021 -0.00403 1.99195 A46 2.08573 0.00095 0.00194 -0.00011 0.00183 2.08755 A47 2.20141 0.00054 0.00193 0.00034 0.00227 2.20368 A48 2.11408 0.00042 0.00181 0.00065 0.00246 2.11653 A49 2.09429 0.00075 0.00202 -0.00001 0.00201 2.09630 A50 2.07482 -0.00117 -0.00383 -0.00064 -0.00447 2.07035 A51 2.10887 0.00060 0.00228 0.00040 0.00268 2.11155 A52 2.10050 -0.00089 -0.00378 -0.00078 -0.00457 2.09593 A53 2.07379 0.00029 0.00147 0.00038 0.00185 2.07565 A54 2.08725 0.00136 0.00470 0.00093 0.00563 2.09288 A55 2.09675 0.00037 0.00363 0.00083 0.00446 2.10121 A56 2.09917 -0.00172 -0.00832 -0.00176 -0.01009 2.08909 A57 2.09131 0.00221 0.00449 0.00083 0.00532 2.09663 A58 2.09242 0.00051 0.00540 0.00112 0.00652 2.09894 A59 2.09945 -0.00271 -0.00988 -0.00196 -0.01184 2.08761 A60 2.08490 0.00172 0.00738 0.00151 0.00890 2.09380 A61 2.09872 -0.00170 -0.00832 -0.00196 -0.01028 2.08844 A62 2.09956 -0.00002 0.00094 0.00045 0.00139 2.10095 A63 2.11108 0.00020 -0.00064 -0.00025 -0.00089 2.11019 A64 2.08343 -0.00071 -0.00377 -0.00141 -0.00517 2.07826 A65 2.08866 0.00052 0.00442 0.00165 0.00607 2.09473 A66 2.10618 0.00033 -0.00012 0.00054 0.00041 2.10659 A67 2.13833 -0.00098 -0.00300 -0.00059 -0.00359 2.13473 A68 2.03853 0.00065 0.00305 0.00012 0.00318 2.04171 A69 2.09368 -0.00025 -0.00073 -0.00028 -0.00102 2.09266 A70 2.09179 -0.00004 -0.00240 -0.00030 -0.00270 2.08909 A71 2.09767 0.00029 0.00316 0.00060 0.00375 2.10142 A72 2.06750 0.00029 0.00262 0.00068 0.00329 2.07079 A73 2.07725 -0.00071 -0.00200 -0.00054 -0.00255 2.07471 A74 2.13843 0.00041 -0.00061 -0.00013 -0.00074 2.13769 A75 2.06203 -0.00005 0.00075 0.00034 0.00109 2.06312 A76 2.10225 -0.00017 -0.00257 -0.00103 -0.00360 2.09865 A77 2.11888 0.00023 0.00183 0.00069 0.00252 2.12140 A78 2.07858 0.00024 0.00101 -0.00061 0.00040 2.07899 A79 2.11870 0.00020 0.00203 0.00074 0.00277 2.12146 A80 2.08583 -0.00043 -0.00297 -0.00013 -0.00310 2.08273 A81 2.07257 0.00106 0.00465 -0.00036 0.00426 2.07683 A82 2.05383 0.00004 0.00016 0.00003 0.00016 2.05398 A83 2.15507 -0.00100 -0.00344 0.00055 -0.00290 2.15217 A84 3.19480 -0.00476 -0.04697 -0.00763 -0.05460 3.14020 A85 3.13920 0.00017 -0.00645 0.00652 0.00007 3.13928 D1 -0.00250 0.00019 0.00076 0.00103 0.00177 -0.00073 D2 3.14026 -0.00003 0.01119 0.00884 0.02011 -3.12282 D3 0.00680 -0.00017 -0.00112 -0.00122 -0.00233 0.00447 D4 -3.11302 -0.00019 -0.00417 0.00078 -0.00339 -3.11641 D5 1.18636 0.00033 0.03561 -0.01502 0.02060 1.20696 D6 -0.90918 -0.00047 0.03029 -0.01058 0.01969 -0.88949 D7 -3.00089 0.00034 0.02783 -0.00629 0.02154 -2.97935 D8 -0.00709 0.00127 0.01584 0.00844 0.02423 0.01714 D9 3.00942 0.00104 0.04124 -0.01984 0.02159 3.03101 D10 0.00342 -0.00119 -0.01403 -0.00816 -0.02221 -0.01879 D11 -3.09366 -0.00136 -0.04095 -0.01183 -0.05279 3.13673 D12 -3.00412 -0.00077 -0.03995 0.02059 -0.01926 -3.02338 D13 0.18199 -0.00094 -0.06687 0.01691 -0.04984 0.13214 D14 -1.26162 -0.00061 -0.10342 0.11184 0.00848 -1.25314 D15 2.88850 0.00033 -0.10446 0.11919 0.01473 2.90324 D16 0.86007 -0.00043 -0.11516 0.11842 0.00318 0.86324 D17 1.73107 -0.00100 -0.07415 0.07928 0.00520 1.73627 D18 -0.40199 -0.00006 -0.07519 0.08663 0.01146 -0.39054 D19 -2.43043 -0.00083 -0.08589 0.08586 -0.00010 -2.43053 D20 0.00884 -0.00097 -0.01333 -0.00638 -0.01971 -0.01087 D21 3.12604 -0.00016 0.00143 -0.00279 -0.00136 3.12468 D22 -0.00696 0.00030 0.00543 0.00178 0.00720 0.00024 D23 -3.12365 -0.00054 -0.00964 -0.00190 -0.01154 -3.13519 D24 0.00184 0.00054 0.00534 0.00388 0.00922 0.01106 D25 3.09576 0.00081 0.03432 0.00765 0.04207 3.13783 D26 -0.00257 -0.00014 -0.00016 -0.00052 -0.00068 -0.00325 D27 3.13784 0.00008 -0.01065 -0.00847 -0.01907 3.11877 D28 0.00807 -0.00001 -0.00076 -0.00046 -0.00121 0.00687 D29 3.13743 0.00012 0.00558 0.00219 0.00776 -3.13799 D30 1.21842 -0.00005 -0.01798 0.12087 0.10287 1.32129 D31 -2.95675 0.00068 -0.01354 0.11662 0.10309 -2.85366 D32 -0.83392 -0.00066 -0.01693 0.11409 0.09718 -0.73674 D33 -2.97116 -0.00004 -0.00852 0.10862 0.10009 -2.87107 D34 -0.86315 0.00068 -0.00408 0.10437 0.10030 -0.76284 D35 1.25968 -0.00066 -0.00747 0.10184 0.09440 1.35409 D36 -0.90263 0.00071 0.00468 0.10610 0.11074 -0.79189 D37 1.20538 0.00144 0.00911 0.10186 0.11096 1.31634 D38 -2.95497 0.00010 0.00573 0.09932 0.10506 -2.84992 D39 -0.99540 -0.00000 0.00501 0.01545 0.02044 -0.97495 D40 1.15407 -0.00117 -0.00505 0.01448 0.00941 1.16348 D41 -3.07678 -0.00050 0.00009 0.01335 0.01344 -3.06335 D42 -3.10881 0.00069 0.01023 0.01756 0.02780 -3.08101 D43 -0.95934 -0.00047 0.00016 0.01660 0.01677 -0.94257 D44 1.09299 0.00019 0.00531 0.01547 0.02079 1.11378 D45 1.05187 0.00097 0.01435 0.01447 0.02882 1.08069 D46 -3.08185 -0.00020 0.00429 0.01351 0.01779 -3.06406 D47 -1.02952 0.00047 0.00943 0.01237 0.02181 -1.00771 D48 0.04104 0.00010 -0.03114 0.00576 -0.02540 0.01564 D49 -3.08120 -0.00017 -0.02644 0.00131 -0.02516 -3.10636 D50 2.13582 -0.00090 -0.04243 0.01140 -0.03102 2.10481 D51 -0.98641 -0.00117 -0.03774 0.00694 -0.03077 -1.01719 D52 -2.04347 -0.00070 -0.03951 0.00938 -0.03013 -2.07360 D53 1.11748 -0.00097 -0.03481 0.00492 -0.02988 1.08759 D54 1.04890 0.00049 -0.02587 0.00540 -0.02047 1.02843 D55 -3.13656 0.00053 -0.02640 0.00596 -0.02045 3.12618 D56 -1.05166 0.00093 -0.01735 0.00717 -0.01019 -1.06185 D57 -1.08858 -0.00080 -0.02307 0.01018 -0.01289 -1.10146 D58 1.00916 -0.00076 -0.02361 0.01074 -0.01287 0.99629 D59 3.09406 -0.00037 -0.01456 0.01194 -0.00261 3.09144 D60 3.12285 -0.00037 -0.02806 0.00499 -0.02306 3.09979 D61 -1.06260 -0.00033 -0.02859 0.00555 -0.02304 -1.08564 D62 1.02230 0.00007 -0.01954 0.00675 -0.01279 1.00951 D63 2.30234 -0.00029 -0.06876 -0.02866 -0.09743 2.20490 D64 -0.83797 -0.00053 -0.05734 -0.02005 -0.07741 -0.91538 D65 -1.83131 0.00013 -0.07374 -0.03038 -0.10411 -1.93542 D66 1.31157 -0.00011 -0.06233 -0.02177 -0.08410 1.22748 D67 0.24893 0.00008 -0.06765 -0.02508 -0.09272 0.15621 D68 -2.89138 -0.00016 -0.05623 -0.01647 -0.07270 -2.96407 D69 -0.00985 0.00015 0.00132 0.00122 0.00252 -0.00732 D70 -3.13826 0.00001 -0.00551 -0.00163 -0.00714 3.13779 D71 3.10762 0.00018 0.00472 -0.00100 0.00372 3.11134 D72 -0.02079 0.00004 -0.00211 -0.00384 -0.00594 -0.02673 D73 2.99943 -0.00003 0.01110 0.00141 0.01251 3.01194 D74 -0.14173 -0.00007 0.01213 0.00212 0.01425 -0.12748 D75 -0.15596 0.00010 0.01823 0.00439 0.02262 -0.13335 D76 2.98607 0.00006 0.01926 0.00509 0.02435 3.01042 D77 3.13804 -0.00003 0.00130 0.00077 0.00207 3.14011 D78 -0.00983 -0.00014 -0.00333 0.00005 -0.00327 -0.01310 D79 -0.00398 0.00000 0.00028 0.00007 0.00036 -0.00363 D80 3.13133 -0.00010 -0.00434 -0.00065 -0.00499 3.12635 D81 -3.14045 0.00006 -0.00095 -0.00074 -0.00169 3.14105 D82 -0.00546 0.00006 0.00054 -0.00046 0.00008 -0.00538 D83 0.00157 0.00003 0.00006 -0.00005 0.00000 0.00158 D84 3.13656 0.00002 0.00155 0.00023 0.00177 3.13833 D85 0.00421 -0.00003 -0.00111 0.00002 -0.00108 0.00313 D86 3.14050 -0.00004 -0.00121 -0.00000 -0.00121 3.13929 D87 -3.13120 0.00008 0.00348 0.00074 0.00422 -3.12698 D88 0.00509 0.00007 0.00338 0.00071 0.00409 0.00918 D89 3.13780 0.00003 0.00212 -0.00034 0.00178 3.13958 D90 -0.00203 0.00004 0.00162 -0.00014 0.00148 -0.00054 D91 0.00152 0.00003 0.00219 -0.00033 0.00186 0.00338 D92 -3.13830 0.00005 0.00169 -0.00012 0.00156 -3.13674 D93 -3.14017 0.00000 -0.00179 0.00037 -0.00143 3.14159 D94 0.00511 -0.00004 -0.00378 -0.00010 -0.00387 0.00124 D95 -0.00034 -0.00001 -0.00129 0.00016 -0.00113 -0.00147 D96 -3.13825 -0.00005 -0.00328 -0.00030 -0.00358 3.14136 D97 0.00055 -0.00002 0.00046 -0.00006 0.00039 0.00094 D98 -3.13443 -0.00001 -0.00101 -0.00033 -0.00135 -3.13577 D99 3.13845 0.00002 0.00243 0.00039 0.00283 3.14128 D100 0.00348 0.00002 0.00096 0.00013 0.00109 0.00457 D101 -3.13059 -0.00001 0.00581 -0.00579 0.00002 -3.13057 D102 0.02053 -0.00037 -0.00625 -0.00814 -0.01439 0.00613 D103 -0.00728 0.00023 0.00130 -0.00159 -0.00029 -0.00756 D104 -3.13935 -0.00013 -0.01076 -0.00394 -0.01470 3.12914 D105 0.04823 -0.00156 -0.03945 0.00285 -0.03660 0.01164 D106 3.12529 0.00026 -0.00117 0.00701 0.00584 3.13113 D107 -3.07471 -0.00181 -0.03489 -0.00145 -0.03633 -3.11104 D108 0.00235 -0.00000 0.00339 0.00271 0.00610 0.00845 D109 -3.13802 -0.00019 -0.00268 -0.00011 -0.00279 -3.14080 D110 0.00446 -0.00024 -0.00313 -0.00064 -0.00378 0.00068 D111 -0.00598 0.00017 0.00943 0.00225 0.01169 0.00571 D112 3.13649 0.00011 0.00898 0.00171 0.01070 -3.13599 D113 -3.13705 -0.00004 -0.00018 0.00133 0.00114 -3.13590 D114 -0.00319 0.00015 0.00252 0.00057 0.00309 -0.00010 D115 0.00366 0.00001 0.00027 0.00187 0.00214 0.00580 D116 3.13752 0.00020 0.00297 0.00111 0.00409 -3.14158 D117 -0.00849 0.00021 0.00426 -0.00079 0.00347 -0.00502 D118 3.11960 0.00056 0.01248 -0.00056 0.01193 3.13153 D119 3.14091 0.00002 0.00154 -0.00002 0.00152 -3.14075 D120 -0.01418 0.00037 0.00977 0.00021 0.00998 -0.00420 D121 3.08337 0.00161 0.03168 0.00257 0.03426 3.11763 D122 0.00566 -0.00022 -0.00627 -0.00153 -0.00780 -0.00213 D123 -0.04499 0.00126 0.02360 0.00234 0.02595 -0.01904 D124 -3.12269 -0.00057 -0.01435 -0.00176 -0.01611 -3.13880 Item Value Threshold Converged? Maximum Force 0.004762 0.000002 NO RMS Force 0.001049 0.000001 NO Maximum Displacement 0.543966 0.000006 NO RMS Displacement 0.114561 0.000004 NO Predicted change in Energy=-4.915954D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.835814 8.234223 6.766370 2 9 0 -1.748821 10.942386 3.019315 3 9 0 2.440610 9.331606 -0.033004 4 8 0 1.211325 8.295381 4.487939 5 7 0 1.054704 11.320812 4.922119 6 7 0 2.387871 11.123885 5.087815 7 7 0 1.986513 13.102758 4.032891 8 7 0 -0.466377 7.273482 6.529590 9 7 0 3.477122 3.840828 12.089078 10 6 0 2.890234 12.225043 4.544023 11 6 0 0.841905 12.491740 4.283403 12 6 0 0.084185 10.303017 5.248266 13 6 0 0.094853 9.118759 4.245953 14 6 0 -1.228172 8.296169 4.413784 15 6 0 -1.227619 7.067882 3.506939 16 6 0 -1.394572 7.892166 5.847969 17 6 0 -2.117272 7.491450 8.132598 18 6 0 -0.853354 7.039695 7.831831 19 6 0 2.738373 4.383879 11.363827 20 6 0 0.063472 6.358618 8.747635 21 6 0 -0.228330 6.238994 10.115552 22 6 0 0.641574 5.592571 10.975467 23 6 0 1.838345 5.048160 10.482209 24 6 0 2.142070 5.164275 9.117470 25 6 0 1.262510 5.811445 8.265681 26 6 0 0.218923 9.626664 2.819206 27 6 0 1.292219 9.238786 2.015518 28 6 0 1.396125 9.722741 0.719985 29 6 0 0.464854 10.593191 0.173042 30 6 0 -0.605203 10.993801 0.965612 31 6 0 -0.704651 10.508598 2.258992 32 1 0 3.957044 12.400448 4.522504 33 1 0 -0.153129 12.843366 4.044712 34 1 0 1.052973 7.856221 5.341355 35 1 0 -2.063421 8.949118 4.139259 36 1 0 -2.662082 7.411409 9.062195 37 1 0 -1.142512 6.665934 10.516444 38 1 0 0.407492 5.507545 12.031244 39 1 0 3.066532 4.744162 8.735609 40 1 0 1.493893 5.896976 7.209504 41 1 0 2.041518 8.564584 2.410197 42 1 0 0.581667 10.949041 -0.844041 43 1 0 -1.359200 11.679499 0.596242 44 1 0 -0.894310 10.787286 5.260605 45 1 0 0.293908 9.924681 6.252263 46 1 0 -0.375345 6.425515 3.738859 47 1 0 -2.144589 6.488992 3.638417 48 1 0 -1.157398 7.365230 2.457516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.749328 0.000000 3 F 8.676196 5.427946 0.000000 4 O 4.644817 4.233906 4.798315 0.000000 5 N 5.297587 3.409343 5.516422 3.060437 0.000000 6 N 6.201175 4.628590 5.425664 3.121625 1.357781 7 N 7.377627 4.432523 5.564108 4.890691 2.198710 8 N 2.567745 5.237131 7.466866 2.833249 4.612866 9 N 9.353412 12.649237 13.347954 9.096933 10.638777 10 C 7.324827 5.048838 5.433536 4.273654 2.080807 11 C 6.149568 3.272655 5.583339 4.217551 1.350671 12 C 3.887279 2.955829 5.864145 2.424695 1.443672 13 C 3.965314 2.868691 4.884399 1.408197 2.495506 14 C 2.850089 3.036130 5.857134 2.440624 3.823401 15 C 3.817136 3.939697 5.577773 2.901304 5.029826 16 C 1.742883 4.174999 7.167039 2.966979 4.314135 17 C 1.713065 6.179836 9.530872 5.000940 5.918836 18 C 2.547990 6.260445 8.829421 4.125683 5.516800 19 C 8.187388 11.523012 12.428050 8.056647 9.615165 20 C 3.981101 7.557049 9.570218 4.818053 6.343540 21 C 4.690089 8.648142 10.939866 6.162091 7.378537 22 C 6.065233 9.881036 11.764495 7.051086 8.344247 23 C 6.768029 10.163879 11.370151 6.846084 8.418721 24 C 6.303299 9.258136 10.059172 5.665921 7.529030 25 C 4.991397 7.932151 9.091074 4.521492 6.447923 26 C 5.181739 2.375539 3.627403 2.354113 2.826820 27 C 6.373413 3.627367 2.350289 2.647532 3.583235 28 C 7.528862 4.082296 1.345707 4.033484 4.508695 29 C 7.741519 3.622646 2.353224 4.945249 4.840567 30 C 6.799977 2.351213 3.610693 4.794584 4.303042 31 C 5.480063 1.362554 4.065861 3.679335 3.293519 32 H 8.278604 6.078027 5.698246 4.938799 3.122320 33 H 5.987355 2.685404 5.973919 4.768894 2.132340 34 H 4.158872 4.771408 5.743347 0.972757 3.489865 35 H 2.830084 2.307892 6.151453 3.357516 3.995061 36 H 2.444999 7.058204 10.604116 6.058755 6.799865 37 H 4.403392 8.652318 11.455804 6.673719 7.602114 38 H 6.758158 10.742534 12.818077 8.082056 9.206119 39 H 7.134151 9.709872 9.915896 5.839147 7.863999 40 H 4.940188 7.316354 8.071361 3.638558 5.902797 41 H 6.547804 4.515709 2.591684 2.253598 3.857504 42 H 8.773127 4.511844 2.594137 5.989023 5.797462 43 H 7.219473 2.562504 4.510778 5.762393 4.966770 44 H 3.543289 2.403669 6.423628 3.352656 2.048873 45 H 3.594038 3.957324 6.668182 2.570819 2.072988 46 H 4.300134 4.775594 5.531900 2.564184 5.235368 47 H 3.647974 4.513606 6.525629 3.904727 5.935474 48 H 4.705151 3.668985 4.797394 3.255557 5.158905 6 7 8 9 10 6 N 0.000000 7 N 2.278134 0.000000 8 N 5.005102 6.799311 0.000000 9 N 10.161057 12.365574 7.631659 0.000000 10 C 1.326886 1.359541 6.302957 11.294572 0.000000 11 C 2.215427 1.321449 5.829851 11.946180 2.081994 12 C 2.450824 3.596462 3.335114 10.003430 3.473334 13 C 3.160251 4.415429 2.989151 10.040464 4.189510 14 C 4.639618 5.795048 2.470395 10.044899 5.693354 15 C 5.658807 6.857624 3.123808 10.305416 6.680461 16 C 5.032763 6.471206 1.307257 8.893716 6.231665 17 C 6.539235 8.070652 2.311406 7.763893 7.769162 18 C 5.892009 7.697891 1.378492 6.863667 7.191103 19 C 9.216228 11.416075 6.479976 1.169035 10.393105 20 C 6.442429 8.450464 2.457121 5.399770 7.750863 21 C 7.482299 9.434805 3.739781 4.834913 8.752151 22 C 8.264952 10.315578 4.880456 3.514124 9.508398 23 C 8.143457 10.319506 5.087927 2.593313 9.374229 24 C 7.198297 9.428502 4.236730 3.516295 8.445745 25 C 6.291842 8.461911 2.853176 4.837997 7.591736 26 C 3.477440 4.084194 4.446802 11.402732 4.106393 27 C 3.767368 4.413856 5.227994 11.635651 4.226668 28 C 4.693049 4.769531 6.574138 12.968567 4.808029 29 C 5.304208 4.848898 7.231415 14.023555 5.258411 30 C 5.095878 4.535735 6.694617 13.840589 5.151607 31 C 4.236096 4.137481 5.362905 12.592736 4.592467 32 H 2.100356 2.148477 7.062636 11.434617 1.081349 33 H 3.240580 2.155340 6.107073 12.606992 3.145424 34 H 3.538907 5.487233 2.014922 8.217764 4.806024 35 H 5.044142 5.802242 3.327459 10.954080 5.952664 36 H 7.421603 8.904762 3.354733 7.720162 8.626306 37 H 7.861740 9.657120 4.089167 5.638743 9.101459 38 H 9.147479 11.142451 5.843833 3.493411 10.360852 39 H 7.380233 9.651327 4.872928 3.497193 8.576948 40 H 5.711508 7.890300 2.489922 5.654307 7.007066 41 H 3.720163 4.819874 4.992582 10.865338 4.321167 42 H 6.203213 5.513307 8.305333 15.039146 5.999074 43 H 5.875668 5.003001 7.444107 14.728207 5.825829 44 H 3.303916 3.894590 3.760354 10.676644 4.111375 45 H 2.679311 4.229740 2.771966 9.011911 3.866608 46 H 5.615133 7.088752 2.918135 9.552397 6.704238 47 H 6.642754 7.807914 3.433759 10.489523 7.685821 48 H 5.797835 6.729429 4.131309 11.254652 6.659926 11 12 13 14 15 11 C 0.000000 12 C 2.509105 0.000000 13 C 3.454922 1.551519 0.000000 14 C 4.680281 2.538913 1.566914 0.000000 15 C 5.856967 3.901173 2.549740 1.526780 0.000000 16 C 5.348436 2.891118 2.507862 1.499265 2.487517 17 C 6.969643 4.590282 4.758954 3.907384 4.729441 18 C 6.722353 4.266504 4.252073 3.660910 4.341147 19 C 10.930069 8.915211 8.948263 8.907446 9.201286 20 C 7.625648 5.272978 5.280578 4.919829 5.443792 21 C 8.617203 6.348576 6.545967 6.143436 6.734939 22 C 9.613656 7.436384 7.617038 7.339011 7.838963 23 C 9.737811 7.621335 7.648557 7.535176 7.882500 24 C 8.874140 6.753687 6.600054 6.579662 6.815907 25 C 7.788567 5.537820 5.334787 5.216748 5.515886 26 C 3.277292 2.525063 1.519529 2.531202 3.018746 27 C 3.990964 3.611454 2.534351 3.604522 3.645099 28 C 4.546698 4.750078 3.806647 4.750389 4.658264 29 C 4.543317 5.097746 4.347351 5.111413 5.138788 30 C 3.917356 4.392444 3.842721 4.422126 4.717901 31 C 3.228456 3.098433 2.553209 3.132418 3.697214 32 H 3.125635 4.463741 5.075675 6.613879 7.506555 33 H 1.081992 2.821034 3.738273 4.687102 5.899148 34 H 4.759395 2.633254 1.926630 2.501513 3.031116 35 H 4.583870 2.770406 2.167559 1.095147 2.153472 36 H 7.805417 5.518100 5.806197 4.944353 5.747745 37 H 8.759494 6.518194 6.845910 6.317236 7.021537 38 H 10.440150 8.313234 8.587745 8.275114 8.818844 39 H 9.208477 7.208107 6.937217 7.052617 7.153908 40 H 7.244174 5.024631 4.595632 4.580591 4.742008 41 H 4.513371 3.861080 2.732510 3.844123 3.759018 42 H 5.360814 6.146628 5.430926 6.161004 6.104747 43 H 4.370327 5.061561 4.689569 5.102717 5.454950 44 H 2.621932 1.091843 2.189050 2.652213 4.125579 45 H 3.281234 1.093220 2.171269 2.889426 4.244190 46 H 6.211063 4.186227 2.780611 2.163835 1.092151 47 H 6.735587 4.701684 3.507119 2.169540 1.092352 48 H 5.797601 4.237972 2.800270 2.167635 1.092994 16 17 18 19 20 16 C 0.000000 17 C 2.429485 0.000000 18 C 2.226057 1.375512 0.000000 19 C 7.733952 6.608717 5.694635 0.000000 20 C 3.589669 2.533224 1.463945 4.230739 0.000000 21 C 4.722855 3.011454 2.499432 3.714966 1.403800 22 C 5.977062 4.393049 3.769805 2.451189 2.425750 23 C 6.325844 5.209342 4.270358 1.424279 2.806460 24 C 5.535238 4.952547 3.760669 2.451676 2.425655 25 C 4.151483 3.776646 2.484693 3.716804 1.403342 26 C 3.845160 6.184585 5.741829 10.336585 6.771305 27 C 4.870310 7.217789 6.577916 10.632609 7.424729 28 C 6.118433 8.501144 7.926995 11.983174 8.805479 29 C 6.554220 8.924276 8.545295 12.998389 9.571644 30 C 5.837864 8.119021 7.927263 12.766889 9.082508 31 C 4.494715 6.752624 6.565968 11.500636 7.740468 32 H 7.121885 8.603973 7.926490 10.609158 8.337587 33 H 5.413621 7.015103 6.965284 11.553924 8.013511 34 H 2.499685 4.239640 3.240874 7.153174 3.850282 35 H 2.117592 4.251406 4.329578 9.802705 5.698377 36 H 3.488404 1.080452 2.218889 6.605178 2.938701 37 H 4.833409 2.704507 2.725887 4.581169 2.162759 38 H 6.867804 5.050718 4.644597 2.672280 3.409510 39 H 6.176556 5.897715 4.631608 2.673018 3.409543 40 H 3.765341 4.054006 2.683778 4.593103 2.150597 41 H 4.906846 7.154930 6.332431 9.906129 6.995862 42 H 7.617939 9.990958 9.623566 14.028000 10.646162 43 H 6.475012 8.655119 8.610309 13.636608 9.837733 44 H 2.996160 4.539439 4.545032 9.562914 5.717502 45 H 2.673113 3.907692 3.483445 7.924897 4.358531 46 H 2.763736 4.845149 4.166309 8.485498 5.028407 47 H 2.722783 4.604708 4.422136 9.378528 5.567463 48 H 3.439344 5.757070 5.392743 10.167983 6.486093 21 22 23 24 25 21 C 0.000000 22 C 1.383492 0.000000 23 C 2.413228 1.404261 0.000000 24 C 2.787470 2.426331 1.402942 0.000000 25 C 2.414006 2.788622 2.413957 1.384919 0.000000 26 C 8.056861 9.109179 9.072312 7.954844 6.731200 27 C 8.770483 9.695304 9.462793 8.231744 7.128260 28 C 10.151455 11.081632 10.832742 9.584039 8.500213 29 C 10.876261 11.905034 11.786127 10.596649 9.433565 30 C 10.318509 11.442244 11.484215 10.391519 9.145281 31 C 8.954437 10.097356 10.193356 9.149007 7.874851 32 H 9.314669 9.948883 9.698614 8.761851 8.042813 33 H 8.970980 10.061856 10.304007 9.485212 8.322771 34 H 5.200973 6.085769 5.910194 4.763586 3.574450 35 H 6.813839 8.081903 8.406799 7.536165 6.159072 36 H 2.899529 4.228821 5.277806 5.304013 4.312394 37 H 1.085689 2.132082 3.391736 3.873060 3.402972 38 H 2.146896 1.084752 2.158213 3.408324 3.873355 39 H 3.872323 3.408399 2.156727 1.084870 2.148121 40 H 3.395312 3.873189 3.398490 2.144136 1.084603 41 H 8.362600 9.173689 8.807037 7.520620 6.517156 42 H 11.956308 12.976754 12.832910 11.624546 10.480719 43 H 11.022487 12.197627 12.326042 11.283544 10.006384 44 H 6.685880 7.874240 8.226184 7.464131 6.200108 45 H 5.364888 6.418467 6.637634 5.855475 4.680892 46 H 6.381115 7.355027 7.229821 6.071043 4.853017 47 H 6.759277 7.899277 8.048432 7.081691 5.786101 48 H 7.795967 8.884488 8.873499 7.751496 6.481125 26 27 28 29 30 26 C 0.000000 27 C 1.395825 0.000000 28 C 2.408685 1.386872 0.000000 29 C 2.827868 2.431803 1.387118 0.000000 30 C 2.446233 2.789730 2.383535 1.390567 0.000000 31 C 1.394503 2.378906 2.720179 2.392924 1.384971 32 H 4.956677 4.835533 5.309197 5.863394 5.953506 33 H 3.462291 4.381742 4.815839 4.520511 3.620237 34 H 3.192389 3.609698 4.995870 5.877785 5.633923 35 H 2.722261 3.981772 4.925281 4.982573 4.047118 36 H 7.223743 8.284411 9.560532 9.945779 9.089497 37 H 8.358643 9.209410 10.571631 11.180025 10.499407 38 H 10.092787 10.724722 12.111559 12.902870 12.392448 39 H 8.182391 8.277043 9.582627 10.690997 10.626028 40 H 5.900071 6.179470 7.533916 8.522039 8.328866 41 H 2.148756 1.082482 2.148180 3.406755 3.872086 42 H 3.911475 3.406895 2.147866 1.083850 2.164603 43 H 3.412649 3.873171 3.381720 2.164795 1.084033 44 H 2.923485 4.208248 5.195824 5.269564 4.309663 45 H 3.446784 4.406482 5.644623 6.118256 5.468098 46 H 3.383233 3.696642 4.808680 5.548919 5.349109 47 H 4.012765 4.691142 5.613469 5.971806 5.459570 48 H 2.671922 3.115477 3.885531 4.274372 3.961973 31 32 33 34 35 31 C 0.000000 32 H 5.516701 0.000000 33 H 2.990671 4.161488 0.000000 34 H 4.430046 5.454736 5.292219 0.000000 35 H 2.795289 6.950148 4.338585 3.514452 0.000000 36 H 7.727075 9.450510 7.808722 5.276755 5.192133 37 H 9.118296 9.737425 9.001270 5.746172 6.835898 38 H 11.033780 10.793174 10.858787 7.119518 8.957302 39 H 9.455004 8.784189 9.897870 5.025961 8.069975 40 H 7.113946 7.455348 7.809028 2.742814 5.603254 41 H 3.368011 4.779637 5.078984 3.173434 4.470799 42 H 3.387833 6.503810 5.294175 6.931579 5.985772 43 H 2.136395 6.648139 3.834207 6.553788 4.528121 44 H 3.020484 5.165532 2.501042 3.519882 2.450122 45 H 4.157438 4.747637 3.686712 2.384211 3.312628 46 H 4.355458 7.421827 6.428976 2.579730 3.062432 47 H 4.487033 8.541478 6.671511 3.872172 2.511902 48 H 3.182005 7.468274 5.791176 3.666517 2.481500 36 37 38 39 40 36 H 0.000000 37 H 2.231517 0.000000 38 H 4.675707 2.457437 0.000000 39 H 6.327550 4.957886 4.302843 0.000000 40 H 4.795634 4.298579 4.957933 2.476120 0.000000 41 H 8.228168 8.913707 10.226440 7.460369 5.518095 42 H 11.007736 12.262888 13.979026 11.680957 9.550659 43 H 9.570082 11.117248 13.113866 11.573042 9.236501 44 H 5.382718 6.683636 8.684002 8.017684 5.780730 45 H 4.790630 5.555716 7.274656 6.379046 4.310299 46 H 5.876995 6.825102 8.379687 6.296108 3.977283 47 H 5.525942 6.952894 8.826998 7.495437 5.132416 48 H 6.774068 8.089226 9.877051 8.007873 5.636178 41 42 43 44 45 41 H 0.000000 42 H 4.290322 0.000000 43 H 4.955604 2.524866 0.000000 44 H 4.656641 6.282625 4.771630 0.000000 45 H 4.434577 7.175628 6.148392 1.771816 0.000000 46 H 3.490299 6.510079 6.200674 4.648664 4.359961 47 H 4.831159 6.885996 6.067374 4.761305 4.958066 48 H 3.416688 5.173812 4.702976 4.431365 4.801790 46 47 48 46 H 0.000000 47 H 1.773229 0.000000 48 H 1.771019 1.771120 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): 0.2459821 0.0689397 0.0646813 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 3128.9417862707 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-28393.chk" B after Tr= -0.010472 -0.000004 0.003166 Rot= 1.000000 0.000312 0.000542 0.000716 Ang= 0.11 deg. B after Tr= -0.071355 0.033763 -0.029287 Rot= 0.999998 -0.000834 -0.000069 0.002020 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= 39248067. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 9. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 1331 23. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3435. Iteration 1 A^-1*A deviation from orthogonality is 3.09D-15 for 1276 227. Error on total polarization charges = 0.00903 SCF Done: E(RM06L) = -1795.28660797 A.U. after 12 cycles NFock= 12 Conv=0.51D-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 0.000263370 -0.000427577 0.000091343 2 9 0.000858084 -0.000274168 0.000134699 3 9 0.001084888 -0.000455885 -0.000682464 4 8 0.001838823 0.000351953 -0.000944475 5 7 -0.000203638 0.001791536 -0.000618929 6 7 0.000201045 0.000558772 0.000979866 7 7 0.001029574 0.000188911 0.000030193 8 7 -0.000044794 0.000145066 0.000283379 9 7 0.000136850 -0.000216924 0.000124485 10 6 0.000522515 -0.000033002 -0.000497035 11 6 -0.001149019 -0.001139188 0.000818403 12 6 -0.000528033 -0.000433372 -0.000558766 13 6 -0.001373151 -0.000607137 -0.000405649 14 6 0.000322132 0.000656703 -0.000033184 15 6 -0.000350320 -0.000124767 0.000068664 16 6 -0.000041629 0.000006430 -0.000056356 17 6 -0.000114784 -0.000186023 -0.000127272 18 6 -0.000074817 0.000021041 0.000388010 19 6 -0.000268836 0.000428294 -0.000304549 20 6 -0.000117168 0.000052366 -0.000151740 21 6 -0.000241827 0.000091210 0.000291988 22 6 -0.000123293 -0.000000764 0.000324559 23 6 -0.000050272 -0.000082610 -0.000053047 24 6 0.000401805 -0.000170038 -0.000220521 25 6 0.000039292 0.000005606 -0.000020660 26 6 0.000332368 -0.000515279 -0.000111062 27 6 -0.000096335 -0.000016912 -0.000046956 28 6 -0.001483035 0.000612947 0.000861307 29 6 0.000463544 -0.000124283 -0.000235259 30 6 -0.000118805 0.000018144 0.000191624 31 6 -0.000932838 0.000397429 0.000297290 32 1 0.000099567 -0.000032431 0.000016519 33 1 0.000414714 0.000337029 -0.000193335 34 1 -0.000687481 -0.000526021 0.000308292 35 1 0.000369798 -0.000390171 0.000285750 36 1 -0.000013581 0.000112304 0.000020405 37 1 0.000128715 -0.000096893 0.000067628 38 1 -0.000120963 0.000074941 -0.000037839 39 1 -0.000043426 0.000012402 -0.000145148 40 1 0.000162196 -0.000128833 0.000056380 41 1 0.000014655 -0.000124494 -0.000000597 42 1 -0.000117305 0.000061673 0.000055322 43 1 0.000076333 -0.000018743 -0.000044011 44 1 -0.000441994 0.000229006 0.000009733 45 1 -0.000017173 0.000085883 -0.000183806 46 1 0.000045271 -0.000101368 0.000038633 47 1 0.000040261 0.000035986 -0.000009924 48 1 -0.000091284 -0.000048752 -0.000061885 ------------------------------------------------------------------- Cartesian Forces: Max 0.001838823 RMS 0.000453461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001794643 RMS 0.000371146 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 10 11 12 15 13 18 19 17 DE= 2.61D-04 DEPred=-4.92D-05 R=-5.30D+00 Trust test=-5.30D+00 RLast= 4.37D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 1 1 1 1 1 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.86111. Iteration 1 RMS(Cart)= 0.09694680 RMS(Int)= 0.00417221 Iteration 2 RMS(Cart)= 0.00711168 RMS(Int)= 0.00001572 Iteration 3 RMS(Cart)= 0.00003764 RMS(Int)= 0.00000329 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000329 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29357 -0.00010 -0.00010 0.00000 -0.00010 3.29347 R2 3.23722 -0.00024 -0.00025 0.00000 -0.00025 3.23697 R3 2.57485 -0.00067 -0.00204 0.00000 -0.00204 2.57282 R4 2.54302 0.00136 0.00102 0.00000 0.00102 2.54404 R5 2.66111 0.00091 0.00056 0.00000 0.00056 2.66166 R6 1.83824 0.00062 0.00086 0.00000 0.00086 1.83910 R7 2.56583 0.00073 0.00086 0.00000 0.00086 2.56669 R8 2.55240 -0.00044 -0.00105 0.00000 -0.00106 2.55134 R9 2.72814 0.00167 0.00208 0.00000 0.00208 2.73022 R10 2.50745 -0.00012 -0.00059 0.00000 -0.00059 2.50686 R11 2.56916 -0.00025 0.00011 0.00000 0.00011 2.56927 R12 2.49718 0.00135 0.00140 0.00000 0.00140 2.49857 R13 2.47036 0.00025 0.00009 0.00000 0.00009 2.47044 R14 2.60497 0.00036 0.00038 0.00000 0.00038 2.60535 R15 2.20916 0.00026 0.00021 0.00000 0.00021 2.20936 R16 2.04345 0.00009 0.00005 0.00000 0.00005 2.04350 R17 2.04467 -0.00023 -0.00013 0.00000 -0.00013 2.04454 R18 2.93195 0.00107 -0.00127 0.00000 -0.00127 2.93068 R19 2.06328 0.00050 0.00024 0.00000 0.00024 2.06352 R20 2.06589 -0.00020 -0.00073 0.00000 -0.00073 2.06516 R21 2.96104 0.00010 -0.00211 0.00000 -0.00211 2.95892 R22 2.87149 -0.00053 0.00006 0.00000 0.00006 2.87155 R23 2.88520 0.00017 0.00132 0.00000 0.00132 2.88652 R24 2.83320 0.00062 0.00094 0.00000 0.00094 2.83414 R25 2.06953 -0.00059 -0.00088 0.00000 -0.00088 2.06865 R26 2.06387 0.00010 0.00036 0.00000 0.00036 2.06423 R27 2.06425 -0.00006 -0.00025 0.00000 -0.00025 2.06400 R28 2.06546 0.00004 0.00002 0.00000 0.00002 2.06548 R29 2.59934 -0.00016 -0.00027 0.00000 -0.00027 2.59907 R30 2.04176 0.00002 -0.00001 0.00000 -0.00001 2.04174 R31 2.76645 -0.00010 -0.00010 0.00000 -0.00010 2.76636 R32 2.69150 -0.00029 -0.00059 0.00000 -0.00059 2.69091 R33 2.65280 0.00032 0.00049 0.00000 0.00049 2.65329 R34 2.65193 0.00029 0.00050 0.00000 0.00050 2.65243 R35 2.61442 -0.00011 -0.00011 0.00000 -0.00011 2.61431 R36 2.05165 -0.00012 -0.00025 0.00000 -0.00025 2.05140 R37 2.65367 0.00028 0.00049 0.00000 0.00049 2.65416 R38 2.04988 -0.00002 -0.00007 0.00000 -0.00007 2.04982 R39 2.65118 0.00018 0.00028 0.00000 0.00028 2.65146 R40 2.61712 -0.00015 -0.00010 0.00000 -0.00010 2.61701 R41 2.05011 0.00001 0.00001 0.00000 0.00001 2.05012 R42 2.04960 -0.00003 -0.00012 0.00000 -0.00012 2.04948 R43 2.63773 -0.00029 0.00001 0.00000 0.00001 2.63774 R44 2.63523 -0.00023 0.00065 0.00000 0.00065 2.63588 R45 2.62081 -0.00004 -0.00012 0.00000 -0.00012 2.62069 R46 2.04559 0.00009 0.00010 0.00000 0.00010 2.04570 R47 2.62127 -0.00005 -0.00009 0.00000 -0.00009 2.62118 R48 2.62779 0.00023 0.00004 0.00000 0.00004 2.62783 R49 2.04818 -0.00004 -0.00004 0.00000 -0.00004 2.04814 R50 2.61722 -0.00007 0.00035 0.00000 0.00035 2.61757 R51 2.04853 -0.00005 -0.00009 0.00000 -0.00009 2.04843 A1 1.55910 0.00040 0.00038 0.00000 0.00038 1.55948 A2 1.86050 -0.00069 -0.00106 0.00000 -0.00106 1.85944 A3 1.91573 -0.00031 -0.00034 0.00000 -0.00033 1.91541 A4 2.12969 -0.00115 -0.00622 0.00000 -0.00620 2.12349 A5 2.22951 0.00149 0.00952 0.00000 0.00954 2.23905 A6 1.77355 0.00065 0.00110 0.00000 0.00110 1.77464 A7 1.77826 0.00035 0.00062 0.00000 0.00062 1.77889 A8 1.95359 0.00016 0.00032 0.00000 0.00032 1.95391 A9 2.02437 -0.00048 -0.00104 0.00000 -0.00104 2.02333 A10 2.11330 0.00019 0.00027 0.00000 0.00027 2.11357 A11 2.14550 0.00029 0.00076 0.00000 0.00075 2.14625 A12 1.93268 -0.00020 -0.00025 0.00000 -0.00026 1.93242 A13 2.13051 0.00063 0.00288 0.00000 0.00289 2.13339 A14 2.21990 -0.00043 -0.00264 0.00000 -0.00264 2.21727 A15 1.96877 0.00179 -0.00317 0.00000 -0.00317 1.96561 A16 1.86746 -0.00008 0.00993 0.00000 0.00993 1.87738 A17 1.89916 -0.00107 -0.01152 0.00000 -0.01152 1.88764 A18 1.93051 -0.00069 0.00122 0.00000 0.00122 1.93174 A19 1.90479 -0.00024 0.00266 0.00000 0.00267 1.90746 A20 1.89130 0.00023 0.00080 0.00000 0.00079 1.89209 A21 1.91850 0.00058 -0.00177 0.00000 -0.00177 1.91673 A22 1.92205 -0.00010 0.00262 0.00000 0.00262 1.92467 A23 1.86717 -0.00013 -0.00127 0.00000 -0.00126 1.86590 A24 1.90256 -0.00033 0.00304 0.00000 0.00304 1.90559 A25 1.93051 -0.00036 -0.00540 0.00000 -0.00540 1.92511 A26 1.92302 0.00035 0.00267 0.00000 0.00267 1.92569 A27 1.93737 0.00015 -0.00040 0.00000 -0.00040 1.93697 A28 1.91520 0.00057 0.00450 0.00000 0.00450 1.91970 A29 1.87981 -0.00015 0.00106 0.00000 0.00106 1.88087 A30 1.92990 -0.00052 -0.00230 0.00000 -0.00230 1.92760 A31 1.90820 0.00005 -0.00145 0.00000 -0.00145 1.90675 A32 1.89210 -0.00011 -0.00139 0.00000 -0.00139 1.89071 A33 1.92552 0.00003 -0.00032 0.00000 -0.00032 1.92520 A34 1.93323 -0.00005 -0.00019 0.00000 -0.00019 1.93304 A35 1.92991 0.00010 0.00083 0.00000 0.00083 1.93074 A36 1.89422 -0.00002 -0.00016 0.00000 -0.00016 1.89406 A37 1.88995 -0.00001 0.00033 0.00000 0.00033 1.89028 A38 1.88985 -0.00006 -0.00050 0.00000 -0.00050 1.88935 A39 1.98808 -0.00042 -0.00050 0.00000 -0.00050 1.98757 A40 2.14476 -0.00037 -0.00162 0.00000 -0.00162 2.14314 A41 2.15018 0.00080 0.00221 0.00000 0.00221 2.15239 A42 1.93204 -0.00011 -0.00004 0.00000 -0.00004 1.93200 A43 2.10226 -0.00000 -0.00007 0.00000 -0.00007 2.10219 A44 2.24866 0.00011 0.00015 0.00000 0.00015 2.24881 A45 1.99195 -0.00002 -0.00017 0.00000 -0.00017 1.99178 A46 2.08755 0.00002 0.00027 0.00000 0.00027 2.08783 A47 2.20368 0.00000 -0.00011 0.00000 -0.00011 2.20356 A48 2.11653 -0.00001 -0.00039 0.00000 -0.00039 2.11614 A49 2.09630 -0.00008 0.00019 0.00000 0.00019 2.09649 A50 2.07035 0.00009 0.00020 0.00000 0.00020 2.07055 A51 2.11155 -0.00010 -0.00014 0.00000 -0.00014 2.11141 A52 2.09593 0.00018 0.00033 0.00000 0.00033 2.09626 A53 2.07565 -0.00008 -0.00019 0.00000 -0.00019 2.07545 A54 2.09288 -0.00012 -0.00037 0.00000 -0.00037 2.09250 A55 2.10121 -0.00009 -0.00038 0.00000 -0.00038 2.10083 A56 2.08909 0.00021 0.00076 0.00000 0.00076 2.08984 A57 2.09663 -0.00009 -0.00031 0.00000 -0.00031 2.09633 A58 2.09894 -0.00020 -0.00047 0.00000 -0.00047 2.09847 A59 2.08761 0.00029 0.00078 0.00000 0.00078 2.08839 A60 2.09380 -0.00023 -0.00063 0.00000 -0.00063 2.09317 A61 2.08844 0.00026 0.00093 0.00000 0.00093 2.08937 A62 2.10095 -0.00004 -0.00030 0.00000 -0.00030 2.10065 A63 2.11019 0.00006 0.00015 0.00000 0.00015 2.11034 A64 2.07826 0.00019 0.00087 0.00000 0.00087 2.07912 A65 2.09473 -0.00025 -0.00102 0.00000 -0.00102 2.09371 A66 2.10659 0.00103 -0.00047 0.00000 -0.00047 2.10612 A67 2.13473 -0.00134 0.00023 0.00000 0.00023 2.13496 A68 2.04171 0.00031 0.00017 0.00000 0.00017 2.04187 A69 2.09266 -0.00028 0.00018 0.00000 0.00018 2.09284 A70 2.08909 0.00014 0.00004 0.00000 0.00004 2.08913 A71 2.10142 0.00013 -0.00022 0.00000 -0.00022 2.10120 A72 2.07079 -0.00023 -0.00034 0.00000 -0.00034 2.07045 A73 2.07471 0.00004 0.00028 0.00000 0.00028 2.07499 A74 2.13769 0.00019 0.00006 0.00000 0.00006 2.13775 A75 2.06312 -0.00008 -0.00022 0.00000 -0.00022 2.06290 A76 2.09865 0.00018 0.00065 0.00000 0.00065 2.09931 A77 2.12140 -0.00010 -0.00042 0.00000 -0.00042 2.12097 A78 2.07899 -0.00013 0.00061 0.00000 0.00061 2.07960 A79 2.12146 -0.00001 -0.00045 0.00000 -0.00045 2.12102 A80 2.08273 0.00014 -0.00016 0.00000 -0.00016 2.08257 A81 2.07683 -0.00068 0.00076 0.00000 0.00076 2.07760 A82 2.05398 0.00070 0.00001 0.00000 0.00001 2.05400 A83 2.15217 -0.00002 -0.00078 0.00000 -0.00078 2.15139 A84 3.14020 0.00006 0.00228 0.00000 0.00228 3.14248 A85 3.13928 0.00019 -0.00621 0.00000 -0.00621 3.13307 D1 -0.00073 -0.00000 -0.00081 0.00000 -0.00081 -0.00154 D2 -3.12282 -0.00020 -0.00665 0.00000 -0.00665 -3.12947 D3 0.00447 -0.00002 0.00094 0.00000 0.00094 0.00540 D4 -3.11641 -0.00001 -0.00106 0.00000 -0.00106 -3.11747 D5 1.20696 0.00036 0.01618 0.00000 0.01618 1.22314 D6 -0.88949 0.00046 0.01189 0.00000 0.01189 -0.87760 D7 -2.97935 0.00017 0.00796 0.00000 0.00796 -2.97139 D8 0.01714 -0.00032 -0.00578 0.00000 -0.00578 0.01136 D9 3.03101 0.00004 0.02069 0.00000 0.02072 3.05173 D10 -0.01879 0.00026 0.00576 0.00000 0.00576 -0.01304 D11 3.13673 0.00010 0.00645 0.00000 0.00645 -3.14001 D12 -3.02338 0.00013 -0.02147 0.00000 -0.02145 -3.04483 D13 0.13214 -0.00003 -0.02077 0.00000 -0.02076 0.11138 D14 -1.25314 -0.00037 -0.10582 0.00000 -0.10582 -1.35896 D15 2.90324 -0.00056 -0.11220 0.00000 -0.11220 2.79104 D16 0.86324 -0.00024 -0.11244 0.00000 -0.11244 0.75080 D17 1.73627 -0.00013 -0.07511 0.00000 -0.07511 1.66116 D18 -0.39054 -0.00033 -0.08149 0.00000 -0.08149 -0.47202 D19 -2.43053 0.00000 -0.08173 0.00000 -0.08173 -2.51226 D20 -0.01087 0.00031 0.00427 0.00000 0.00427 -0.00659 D21 3.12468 0.00008 0.00253 0.00000 0.00253 3.12721 D22 0.00024 -0.00017 -0.00102 0.00000 -0.00103 -0.00079 D23 -3.13519 0.00007 0.00075 0.00000 0.00075 -3.13444 D24 0.01106 -0.00005 -0.00285 0.00000 -0.00285 0.00821 D25 3.13783 0.00012 -0.00353 0.00000 -0.00353 3.13431 D26 -0.00325 0.00002 0.00044 0.00000 0.00044 -0.00281 D27 3.11877 0.00021 0.00627 0.00000 0.00627 3.12504 D28 0.00687 -0.00004 0.00032 0.00000 0.00032 0.00718 D29 -3.13799 -0.00011 -0.00137 0.00000 -0.00137 -3.13936 D30 1.32129 -0.00072 -0.10571 0.00000 -0.10571 1.21559 D31 -2.85366 -0.00069 -0.10167 0.00000 -0.10167 -2.95533 D32 -0.73674 -0.00070 -0.09981 0.00000 -0.09981 -0.83654 D33 -2.87107 -0.00010 -0.09430 0.00000 -0.09430 -2.96537 D34 -0.76284 -0.00007 -0.09026 0.00000 -0.09026 -0.85310 D35 1.35409 -0.00008 -0.08840 0.00000 -0.08840 1.26569 D36 -0.79189 -0.00039 -0.09090 0.00000 -0.09090 -0.88279 D37 1.31634 -0.00036 -0.08687 0.00000 -0.08687 1.22947 D38 -2.84992 -0.00037 -0.08501 0.00000 -0.08501 -2.93492 D39 -0.97495 0.00022 -0.01283 0.00000 -0.01283 -0.98778 D40 1.16348 0.00006 -0.01292 0.00000 -0.01292 1.15056 D41 -3.06335 0.00016 -0.01148 0.00000 -0.01148 -3.07483 D42 -3.08101 -0.00023 -0.01419 0.00000 -0.01419 -3.09520 D43 -0.94257 -0.00038 -0.01429 0.00000 -0.01429 -0.95686 D44 1.11378 -0.00028 -0.01285 0.00000 -0.01285 1.10093 D45 1.08069 0.00022 -0.01115 0.00000 -0.01115 1.06955 D46 -3.06406 0.00006 -0.01124 0.00000 -0.01124 -3.07530 D47 -1.00771 0.00016 -0.00980 0.00000 -0.00980 -1.01751 D48 0.01564 0.00013 -0.00779 0.00000 -0.00779 0.00785 D49 -3.10636 0.00020 -0.00353 0.00000 -0.00353 -3.10988 D50 2.10481 0.00055 -0.01371 0.00000 -0.01371 2.09109 D51 -1.01719 0.00062 -0.00945 0.00000 -0.00945 -1.02664 D52 -2.07360 0.00013 -0.01169 0.00000 -0.01169 -2.08529 D53 1.08759 0.00020 -0.00743 0.00000 -0.00743 1.08016 D54 1.02843 0.00021 -0.00702 0.00000 -0.00702 1.02141 D55 3.12618 0.00018 -0.00755 0.00000 -0.00755 3.11864 D56 -1.06185 0.00013 -0.00775 0.00000 -0.00775 -1.06960 D57 -1.10146 -0.00027 -0.01088 0.00000 -0.01088 -1.11234 D58 0.99629 -0.00030 -0.01141 0.00000 -0.01141 0.98488 D59 3.09144 -0.00034 -0.01162 0.00000 -0.01162 3.07983 D60 3.09979 0.00015 -0.00686 0.00000 -0.00686 3.09292 D61 -1.08564 0.00011 -0.00739 0.00000 -0.00739 -1.09304 D62 1.00951 0.00007 -0.00760 0.00000 -0.00760 1.00191 D63 2.20490 0.00016 0.01840 0.00000 0.01840 2.22331 D64 -0.91538 -0.00005 0.01204 0.00000 0.01204 -0.90334 D65 -1.93542 0.00039 0.01941 0.00000 0.01941 -1.91602 D66 1.22748 0.00019 0.01304 0.00000 0.01304 1.24052 D67 0.15621 0.00008 0.01540 0.00000 0.01540 0.17161 D68 -2.96407 -0.00013 0.00904 0.00000 0.00904 -2.95504 D69 -0.00732 0.00004 -0.00092 0.00000 -0.00092 -0.00824 D70 3.13779 0.00012 0.00090 0.00000 0.00090 3.13869 D71 3.11134 0.00003 0.00129 0.00000 0.00129 3.11263 D72 -0.02673 0.00011 0.00311 0.00000 0.00311 -0.02362 D73 3.01194 0.00002 -0.00020 0.00000 -0.00020 3.01174 D74 -0.12748 -0.00003 -0.00071 0.00000 -0.00071 -0.12819 D75 -0.13335 -0.00006 -0.00211 0.00000 -0.00211 -0.13546 D76 3.01042 -0.00011 -0.00262 0.00000 -0.00262 3.00780 D77 3.14011 -0.00005 -0.00055 0.00000 -0.00055 3.13956 D78 -0.01310 -0.00003 -0.00035 0.00000 -0.00035 -0.01345 D79 -0.00363 0.00000 -0.00004 0.00000 -0.00004 -0.00367 D80 3.12635 0.00002 0.00016 0.00000 0.00016 3.12650 D81 3.14105 0.00006 0.00055 0.00000 0.00055 -3.14159 D82 -0.00538 0.00002 0.00045 0.00000 0.00045 -0.00493 D83 0.00158 0.00001 0.00005 0.00000 0.00005 0.00163 D84 3.13833 -0.00003 -0.00005 0.00000 -0.00005 3.13828 D85 0.00313 -0.00001 -0.00012 0.00000 -0.00012 0.00301 D86 3.13929 0.00000 -0.00011 0.00000 -0.00011 3.13918 D87 -3.12698 -0.00003 -0.00032 0.00000 -0.00032 -3.12730 D88 0.00918 -0.00001 -0.00031 0.00000 -0.00031 0.00887 D89 3.13958 0.00001 0.00049 0.00000 0.00049 3.14007 D90 -0.00054 0.00001 0.00027 0.00000 0.00027 -0.00028 D91 0.00338 -0.00000 0.00048 0.00000 0.00048 0.00386 D92 -3.13674 -0.00001 0.00026 0.00000 0.00026 -3.13648 D93 3.14159 -0.00000 -0.00048 0.00000 -0.00048 3.14111 D94 0.00124 0.00002 -0.00026 0.00000 -0.00026 0.00098 D95 -0.00147 0.00001 -0.00025 0.00000 -0.00025 -0.00173 D96 3.14136 0.00002 -0.00004 0.00000 -0.00004 3.14132 D97 0.00094 -0.00001 0.00010 0.00000 0.00010 0.00104 D98 -3.13577 0.00003 0.00019 0.00000 0.00019 -3.13558 D99 3.14128 -0.00003 -0.00012 0.00000 -0.00012 3.14116 D100 0.00457 0.00001 -0.00002 0.00000 -0.00002 0.00455 D101 -3.13057 0.00006 0.00552 0.00000 0.00552 -3.12505 D102 0.00613 0.00010 0.00644 0.00000 0.00644 0.01258 D103 -0.00756 -0.00002 0.00148 0.00000 0.00148 -0.00608 D104 3.12914 0.00002 0.00240 0.00000 0.00240 3.13154 D105 0.01164 0.00015 -0.00606 0.00000 -0.00606 0.00557 D106 3.13113 -0.00007 -0.00614 0.00000 -0.00614 3.12499 D107 -3.11104 0.00020 -0.00194 0.00000 -0.00194 -3.11299 D108 0.00845 -0.00002 -0.00202 0.00000 -0.00202 0.00642 D109 -3.14080 0.00002 -0.00015 0.00000 -0.00015 -3.14096 D110 0.00068 0.00004 0.00027 0.00000 0.00027 0.00095 D111 0.00571 -0.00003 -0.00108 0.00000 -0.00108 0.00463 D112 -3.13599 -0.00000 -0.00066 0.00000 -0.00066 -3.13665 D113 -3.13590 0.00000 -0.00116 0.00000 -0.00116 -3.13706 D114 -0.00010 -0.00002 -0.00026 0.00000 -0.00026 -0.00036 D115 0.00580 -0.00002 -0.00158 0.00000 -0.00158 0.00422 D116 -3.14158 -0.00004 -0.00069 0.00000 -0.00069 3.14092 D117 -0.00502 -0.00002 0.00107 0.00000 0.00107 -0.00396 D118 3.13153 -0.00006 0.00162 0.00000 0.00162 3.13315 D119 -3.14075 0.00000 0.00016 0.00000 0.00016 -3.14059 D120 -0.00420 -0.00004 0.00071 0.00000 0.00071 -0.00349 D121 3.11763 -0.00020 0.00068 0.00000 0.00068 3.11831 D122 -0.00213 0.00004 0.00075 0.00000 0.00075 -0.00139 D123 -0.01904 -0.00015 0.00014 0.00000 0.00014 -0.01890 D124 -3.13880 0.00008 0.00021 0.00000 0.00021 -3.13860 Item Value Threshold Converged? Maximum Force 0.001795 0.000002 NO RMS Force 0.000371 0.000001 NO Maximum Displacement 0.768253 0.000006 NO RMS Displacement 0.099472 0.000004 NO Predicted change in Energy=-3.410191D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.865124 8.184635 6.755859 2 9 0 -1.829464 10.905505 2.978152 3 9 0 2.413823 9.374183 -0.040555 4 8 0 1.183168 8.333598 4.476045 5 7 0 1.075786 11.291121 4.949774 6 7 0 2.360599 11.067653 5.329405 7 7 0 2.200210 12.981775 4.106304 8 7 0 -0.470874 7.287959 6.521986 9 7 0 3.541175 3.925052 12.074281 10 6 0 2.982697 12.112942 4.800104 11 6 0 1.006616 12.424279 4.219042 12 6 0 0.028740 10.331536 5.214837 13 6 0 0.052048 9.135401 4.228002 14 6 0 -1.257679 8.295971 4.406010 15 6 0 -1.247864 7.067907 3.497737 16 6 0 -1.412697 7.885576 5.840176 17 6 0 -2.132370 7.452792 8.120268 18 6 0 -0.855874 7.036739 7.821775 19 6 0 2.787655 4.449772 11.350557 20 6 0 0.074745 6.373667 8.736796 21 6 0 -0.218916 6.239227 10.103205 22 6 0 0.663590 5.609434 10.962525 23 6 0 1.875040 5.097233 10.469866 24 6 0 2.181081 5.228408 9.106855 25 6 0 1.288687 5.858726 8.255866 26 6 0 0.169102 9.634348 2.797473 27 6 0 1.255026 9.266099 2.001540 28 6 0 1.356170 9.746477 0.704526 29 6 0 0.410011 10.594677 0.148377 30 6 0 -0.673731 10.974420 0.932618 31 6 0 -0.771207 10.492665 2.227637 32 1 0 4.047101 12.253606 4.929046 33 1 0 0.073883 12.793673 3.813933 34 1 0 1.028186 7.892351 5.329521 35 1 0 -2.103955 8.936447 4.137802 36 1 0 -2.677839 7.354206 9.047686 37 1 0 -1.144557 6.641098 10.503350 38 1 0 0.427764 5.512991 12.016895 39 1 0 3.116684 4.833335 8.725386 40 1 0 1.522219 5.955444 7.201195 41 1 0 2.015920 8.609066 2.403080 42 1 0 0.524941 10.949320 -0.869319 43 1 0 -1.440518 11.641183 0.555143 44 1 0 -0.925010 10.860195 5.157563 45 1 0 0.157026 9.960635 6.234768 46 1 0 -0.381068 6.440630 3.717733 47 1 0 -2.152322 6.472781 3.641702 48 1 0 -1.197983 7.366272 2.447430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.769359 0.000000 3 F 8.687551 5.427986 0.000000 4 O 4.648484 4.234895 4.795519 0.000000 5 N 5.333195 3.532205 5.510752 2.997148 0.000000 6 N 6.136346 4.807422 5.630910 3.096712 1.358235 7 N 7.462594 4.671392 5.500618 4.772487 2.198655 8 N 2.567324 5.243201 7.465973 2.831094 4.570483 9 N 9.352557 12.661361 13.331662 9.095531 10.540195 10 C 7.311196 5.285292 5.590743 4.198424 2.081851 11 C 6.276973 3.448164 5.424711 4.102547 1.350111 12 C 3.918977 2.963970 5.850154 2.422866 1.444772 13 C 3.975412 2.869752 4.884218 1.408491 2.493215 14 C 2.849222 3.029089 5.866380 2.442141 3.835578 15 C 3.804992 3.916041 5.589846 2.910151 5.034212 16 C 1.742829 4.181489 7.172253 2.966495 4.310812 17 C 1.712931 6.201155 9.537224 5.004895 5.922589 18 C 2.547729 6.275022 8.830107 4.127160 5.484475 19 C 8.186230 11.536526 12.415596 8.057134 9.523895 20 C 3.980772 7.571363 9.566414 4.819122 6.286889 21 C 4.689537 8.668010 10.938699 6.165807 7.331831 22 C 6.064612 9.900196 11.760290 7.054464 8.282792 23 C 6.767204 10.177679 11.360085 6.846798 8.335135 24 C 6.303224 9.266871 10.045732 5.664136 7.433672 25 C 4.991394 7.940221 9.080472 4.519201 6.362899 26 C 5.193939 2.375448 3.627791 2.353270 2.863454 27 C 6.383474 3.627052 2.350457 2.645353 3.581191 28 C 7.541704 4.081788 1.346246 4.031192 4.526220 29 C 7.758455 3.622084 2.353841 4.943577 4.897112 30 C 6.818742 2.350464 3.611207 4.793526 4.393023 31 C 5.496934 1.361477 4.066954 3.679197 3.385106 32 H 8.226337 6.336985 5.971232 4.875837 3.123383 33 H 6.207731 2.808281 5.659091 4.643402 2.133450 34 H 4.156648 4.772231 5.740517 0.973211 3.420250 35 H 2.828219 2.301591 6.169327 3.359019 4.039126 36 H 2.444823 7.083127 10.611383 6.063538 6.810424 37 H 4.403015 8.676569 11.458873 6.679167 7.575938 38 H 6.757166 10.764439 12.815433 8.086463 9.151552 39 H 7.133882 9.714233 9.897224 5.835000 7.753935 40 H 4.941295 7.319219 8.057647 3.632770 5.808412 41 H 6.553733 4.515675 2.591348 2.250898 3.816140 42 H 8.790868 4.510896 2.595339 5.987335 5.855092 43 H 7.240587 2.561928 4.511108 5.761711 5.076132 44 H 3.671132 2.360068 6.354249 3.360443 2.057197 45 H 3.543882 3.929945 6.694531 2.606401 2.065314 46 H 4.294449 4.751835 5.526471 2.570058 5.212256 47 H 3.624431 4.493726 6.544221 3.909508 5.945429 48 H 4.691656 3.634089 4.823580 3.274275 5.180366 6 7 8 9 10 6 N 0.000000 7 N 2.277183 0.000000 8 N 4.870891 6.737192 0.000000 9 N 9.894638 12.137178 7.631099 0.000000 10 C 1.326573 1.359601 6.178390 10.966636 0.000000 11 C 2.215086 1.322187 5.819649 11.847600 2.083137 12 C 2.447970 3.601096 3.349868 10.021588 3.474374 13 C 3.205634 4.407267 2.991463 10.044194 4.216842 14 C 4.650464 5.831259 2.472348 10.046707 5.718861 15 C 5.689813 6.872656 3.130210 10.313562 6.711646 16 C 4.962284 6.483106 1.307303 8.893293 6.186426 17 C 6.406473 8.090291 2.311330 7.763266 7.674920 18 C 5.727641 7.647734 1.378690 6.862977 7.045067 19 C 8.957287 11.208005 6.479847 1.169145 10.083187 20 C 6.234496 8.344229 2.457441 5.399135 7.542746 21 C 7.263385 9.342214 3.740114 4.835166 8.536612 22 C 8.025212 10.184320 4.880865 3.514775 9.254691 23 C 7.893416 10.137389 5.088060 2.593099 9.088085 24 C 6.956877 9.226081 4.237471 3.514856 8.160117 25 C 6.070097 8.293827 2.853963 4.836641 7.343513 26 C 3.642485 4.128403 4.448270 11.402899 4.250915 27 C 3.942407 4.373746 5.227447 11.628129 4.349865 28 C 4.913643 4.769869 6.574591 12.958957 5.001950 29 C 5.556217 4.956636 7.234171 14.018390 5.528328 30 C 5.342994 4.728774 6.698670 13.841809 5.442716 31 C 4.445197 4.307479 5.366729 12.597086 4.830598 32 H 2.100253 2.148985 6.899798 10.985225 1.081373 33 H 3.241122 2.154561 6.159806 12.605868 3.145971 34 H 3.443525 5.363967 2.008592 8.218660 4.681217 35 H 5.088634 5.906903 3.326981 10.953049 6.033473 36 H 7.280189 8.937681 3.354734 7.719814 8.528141 37 H 7.658342 9.608009 4.089442 5.639222 8.916407 38 H 8.905764 11.022783 5.843978 3.495451 10.107873 39 H 7.139403 9.411318 4.873471 3.495750 8.271546 40 H 5.508281 7.707617 2.491855 5.652048 6.768532 41 H 3.837555 4.696331 4.989475 10.853503 4.354025 42 H 6.465897 5.629763 8.308346 15.032458 6.287841 43 H 6.129519 5.259547 7.449428 14.732498 6.148747 44 H 3.296634 3.920874 3.850813 10.764943 4.119142 45 H 2.626957 4.222825 2.760426 9.054317 3.830810 46 H 5.614584 7.042767 2.930847 9.567864 6.682931 47 H 6.657900 7.843940 3.433338 10.488814 7.715033 48 H 5.888081 6.770041 4.139665 11.268446 6.748633 11 12 13 14 15 11 C 0.000000 12 C 2.515436 0.000000 13 C 3.424616 1.550847 0.000000 14 C 4.712209 2.540197 1.565795 0.000000 15 C 5.856080 3.902490 2.549037 1.527480 0.000000 16 C 5.392678 2.907148 2.511304 1.499763 2.486519 17 C 7.056095 4.625915 4.769967 3.907908 4.722105 18 C 6.743451 4.293525 4.259566 3.662589 4.341881 19 C 10.845430 8.936097 8.953740 8.909810 9.209063 20 C 7.608442 5.298211 5.287430 4.922023 5.447844 21 C 8.624394 6.380006 6.555857 6.145508 6.736294 22 C 9.593452 7.465735 7.626285 7.341433 7.842440 23 C 9.670189 7.643434 7.654474 7.537653 7.889656 24 C 8.777849 6.769217 6.603074 6.582777 6.826685 25 C 7.712457 5.553499 5.337561 5.219725 5.525939 26 C 3.241296 2.519806 1.519560 2.532656 3.014097 27 C 3.866927 3.600585 2.534043 3.610583 3.651727 28 C 4.432227 4.737855 3.806446 4.757852 4.664521 29 C 4.502632 5.087595 4.347524 5.117878 5.138566 30 C 3.965633 4.386817 3.842955 4.424877 4.708535 31 C 3.295069 3.096650 2.553698 3.131682 3.683656 32 H 3.126944 4.463547 5.116162 6.639061 7.548296 33 H 1.081923 2.833141 3.681696 4.727889 5.884844 34 H 4.666047 2.638498 1.926490 2.498191 3.035711 35 H 4.674101 2.766707 2.167041 1.094682 2.152676 36 H 7.911804 5.557049 5.818444 4.944586 5.738356 37 H 8.807113 6.554718 6.858090 6.318936 7.019363 38 H 10.435874 8.345393 8.598247 8.277153 8.820518 39 H 9.076450 7.217310 6.937307 7.055629 7.167350 40 H 7.141772 5.032523 4.594933 4.584644 4.756736 41 H 4.344222 3.849905 2.732063 3.850481 3.771702 42 H 5.319675 6.135538 5.431079 6.168232 6.105684 43 H 4.475027 5.058324 4.690052 5.104219 5.441583 44 H 2.656758 1.091970 2.189438 2.692721 4.152193 45 H 3.294616 1.092833 2.172358 2.849010 4.222906 46 H 6.162875 4.189083 2.776645 2.164362 1.092342 47 H 6.762583 4.703379 3.506072 2.169924 1.092220 48 H 5.795024 4.237474 2.804075 2.168857 1.093002 16 17 18 19 20 16 C 0.000000 17 C 2.429825 0.000000 18 C 2.226501 1.375370 0.000000 19 C 7.733822 6.607538 5.693857 0.000000 20 C 3.590091 2.532978 1.463892 4.230012 0.000000 21 C 4.723240 3.010995 2.499334 3.714499 1.404060 22 C 5.977478 4.392469 3.769653 2.450926 2.425831 23 C 6.325986 5.208514 4.269891 1.423969 2.806044 24 C 5.535970 4.952484 3.760929 2.451205 2.425946 25 C 4.152247 3.776648 2.485014 3.716069 1.403608 26 C 3.849459 6.195813 5.748195 10.338853 6.776171 27 C 4.874189 7.225051 6.580355 10.627797 7.424480 28 C 6.124090 8.510237 7.930388 11.976736 8.805411 29 C 6.561865 8.937907 8.552334 12.996226 9.575503 30 C 5.845610 8.135834 7.937190 12.770501 9.090233 31 C 4.500985 6.768803 6.576091 11.506943 7.749254 32 H 7.051187 8.450892 7.721577 10.184392 8.053090 33 H 5.514073 7.206739 7.075983 11.566588 8.090183 34 H 2.493737 4.239174 3.239303 7.155415 3.850321 35 H 2.116659 4.249950 4.328770 9.802140 5.697835 36 H 3.488704 1.080444 2.218829 6.603832 2.938508 37 H 4.833819 2.704386 2.725934 4.580608 2.163083 38 H 6.867918 5.049833 4.644197 2.672738 3.409462 39 H 6.177046 5.897482 4.631708 2.673369 3.409713 40 H 3.767162 4.054969 2.685078 4.591904 2.151317 41 H 4.908410 7.157620 6.331008 9.897103 6.991504 42 H 7.626159 10.004983 9.630683 14.024599 10.649729 43 H 6.483590 8.674813 8.622450 13.643123 9.847954 44 H 3.090656 4.673941 4.660646 9.655598 5.825749 45 H 2.631654 3.884034 3.477604 7.966249 4.374158 46 H 2.767109 4.844981 4.174200 8.500843 5.040163 47 H 2.715938 4.584579 4.412689 9.376693 5.561441 48 H 3.438969 5.749927 5.395295 10.181206 6.493168 21 22 23 24 25 21 C 0.000000 22 C 1.383432 0.000000 23 C 2.413139 1.404520 0.000000 24 C 2.788270 2.427235 1.403092 0.000000 25 C 2.414604 2.789067 2.413603 1.384864 0.000000 26 C 8.065428 9.116606 9.075310 7.954160 6.730738 27 C 8.773337 9.696404 9.459197 8.224720 7.122353 28 C 10.154648 11.082479 10.828045 9.575623 8.493639 29 C 10.884121 11.910614 11.785641 10.591877 9.430412 30 C 10.330953 11.452971 11.488980 10.391572 9.146112 31 C 8.967795 10.109543 10.200375 9.151614 7.877569 32 H 9.007974 9.591457 9.307643 8.383885 7.718230 33 H 9.088534 10.152015 10.333480 9.470404 8.324663 34 H 5.203474 6.088955 5.912106 4.763823 3.573092 35 H 6.812812 8.081161 8.406367 7.536748 6.159613 36 H 2.898898 4.228001 5.276859 5.303925 4.312398 37 H 1.085555 2.131799 3.391550 3.873727 3.403523 38 H 2.146583 1.084717 2.158880 3.409316 3.873766 39 H 3.873131 3.409514 2.157436 1.084875 2.147893 40 H 3.396137 3.873573 3.397826 2.143413 1.084538 41 H 8.360775 9.170097 8.799197 7.509776 6.507560 42 H 11.963887 12.981762 12.831478 11.618765 10.476949 43 H 11.038068 12.211587 12.333610 11.285895 10.009321 44 H 6.805240 7.986972 8.323015 7.547299 6.286066 45 H 5.380987 6.445250 6.673853 5.894036 4.710749 46 H 6.390705 7.366763 7.244725 6.089066 4.870456 47 H 6.748602 7.891081 8.045843 7.084824 5.788619 48 H 7.799981 8.891500 8.885465 7.767656 6.495703 26 27 28 29 30 26 C 0.000000 27 C 1.395833 0.000000 28 C 2.408762 1.386809 0.000000 29 C 2.828070 2.431745 1.387069 0.000000 30 C 2.446190 2.789455 2.383352 1.390588 0.000000 31 C 1.394849 2.379329 2.720734 2.393533 1.385158 32 H 5.142275 5.029033 5.601194 6.231794 6.316170 33 H 3.320180 4.138073 4.538510 4.287758 3.488637 34 H 3.191213 3.607506 4.993590 5.876134 5.632799 35 H 2.729530 3.994376 4.941254 4.998526 4.058581 36 H 7.236662 8.292824 9.571024 9.961584 9.109156 37 H 8.370530 9.215715 10.578940 11.192539 10.516571 38 H 10.101991 10.727419 12.114208 12.910676 12.405712 39 H 8.177904 8.265910 9.569356 10.681021 10.621083 40 H 5.895594 6.169947 7.523710 8.514795 8.325105 41 H 2.148834 1.082537 2.148036 3.406652 3.871871 42 H 3.911667 3.407065 2.148200 1.083830 2.164352 43 H 3.412669 3.872860 3.381374 2.164507 1.083984 44 H 2.875727 4.153816 5.125787 5.190831 4.233953 45 H 3.452768 4.428116 5.662808 6.124554 5.461750 46 H 3.368887 3.688549 4.798545 5.533734 5.328956 47 H 4.012136 4.701359 5.626154 5.979874 5.458033 48 H 2.671258 3.134552 3.902152 4.277135 3.948193 31 32 33 34 35 31 C 0.000000 32 H 5.797811 0.000000 33 H 2.919786 4.161924 0.000000 34 H 4.429575 5.319284 5.218301 0.000000 35 H 2.801207 7.033143 4.441403 3.510076 0.000000 36 H 7.745853 9.283972 8.034422 5.277212 5.190355 37 H 9.135720 9.461841 9.169900 5.749343 6.834418 38 H 11.048269 10.429434 10.973702 7.123400 8.955990 39 H 9.453277 8.386793 9.836056 5.025067 8.070720 40 H 7.112135 7.155735 7.767407 2.738401 5.605345 41 H 3.368501 4.877384 4.824205 3.170703 4.482166 42 H 3.388166 6.908532 5.053508 6.929930 6.002834 43 H 2.136424 7.044150 3.773772 6.553085 4.537751 44 H 2.956891 5.168724 2.557629 3.557055 2.476011 45 H 4.147502 4.700565 3.727393 2.419957 3.249348 46 H 4.334926 7.407202 6.370039 2.586764 3.061683 47 H 4.479568 8.573683 6.703680 3.870341 2.513584 48 H 3.163034 7.586525 5.739482 3.679543 2.478627 36 37 38 39 40 36 H 0.000000 37 H 2.231241 0.000000 38 H 4.674510 2.456753 0.000000 39 H 6.327335 4.958562 4.304213 0.000000 40 H 4.796515 4.299540 4.958282 2.474794 0.000000 41 H 8.231454 8.914925 10.224155 7.445763 5.505212 42 H 11.024048 12.275407 13.986337 11.669652 9.542880 43 H 9.593352 11.138010 13.130764 11.570123 9.234471 44 H 5.522447 6.813693 8.801875 8.086265 5.849953 45 H 4.768903 5.561855 7.299851 6.422769 4.340425 46 H 5.875217 6.831376 8.389923 6.316190 3.999052 47 H 5.502521 6.937300 8.816001 7.502935 5.141972 48 H 6.764133 8.088670 9.881921 8.027755 5.655813 41 42 43 44 45 41 H 0.000000 42 H 4.290502 0.000000 43 H 4.955357 2.524043 0.000000 44 H 4.615607 6.199485 4.696591 0.000000 45 H 4.468116 7.181986 6.134699 1.772112 0.000000 46 H 3.489409 6.495397 6.178200 4.679908 4.360671 47 H 4.844805 6.896119 6.061839 4.801409 4.921606 48 H 3.446110 5.177598 4.681286 4.430219 4.786513 46 47 48 46 H 0.000000 47 H 1.773177 0.000000 48 H 1.771393 1.770699 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): 0.2424558 0.0696638 0.0647222 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 3125.9531430534 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-28393.chk" B after Tr= -0.006579 -0.001176 0.002563 Rot= 1.000000 0.000105 -0.000021 0.000197 Ang= 0.03 deg. B after Tr= 0.003975 -0.001179 -0.000591 Rot= 1.000000 -0.000206 -0.000559 -0.000518 Ang= -0.09 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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 506. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3112 1643. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 506. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 932 629. Error on total polarization charges = 0.00904 SCF Done: E(RM06L) = -1795.28687512 A.U. after 9 cycles NFock= 9 Conv=0.50D-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 0.000113566 -0.000302916 0.000007696 2 9 0.000551839 0.000244932 -0.000075481 3 9 0.000656634 -0.000261974 -0.000428603 4 8 0.001024121 0.000150343 -0.000603069 5 7 0.000089069 0.000944804 0.000128556 6 7 0.000057101 0.000113184 0.000353484 7 7 0.000425955 0.000093726 -0.000011742 8 7 -0.000080241 0.000124831 0.000084058 9 7 -0.000151158 -0.000310639 0.000022218 10 6 0.000132290 0.000039479 -0.000371000 11 6 -0.000512824 -0.000634174 0.000351151 12 6 -0.000312726 -0.000399011 -0.000426385 13 6 -0.000870983 -0.000197841 -0.000244946 14 6 0.000296900 0.000340787 0.000063627 15 6 -0.000168686 -0.000056613 0.000100755 16 6 0.000086347 0.000111098 -0.000007077 17 6 -0.000100520 -0.000033084 -0.000107576 18 6 0.000029531 -0.000070320 0.000209791 19 6 0.000323904 0.000598433 -0.000074107 20 6 0.000015873 -0.000002930 -0.000096519 21 6 -0.000086907 0.000076062 0.000052478 22 6 0.000028225 -0.000063838 0.000054237 23 6 -0.000291476 -0.000192632 0.000010994 24 6 0.000162656 -0.000120235 -0.000054237 25 6 -0.000109760 0.000114069 0.000048763 26 6 0.000080432 -0.000364352 -0.000076986 27 6 0.000115473 0.000022611 0.000071316 28 6 -0.001016399 0.000429290 0.000601662 29 6 0.000412138 -0.000077348 -0.000185840 30 6 -0.000094081 -0.000014898 0.000186164 31 6 -0.000565964 0.000010589 0.000016743 32 1 0.000033433 0.000007537 0.000004759 33 1 0.000051589 0.000175561 -0.000027335 34 1 -0.000360546 -0.000307467 0.000270833 35 1 0.000199314 -0.000168800 0.000187613 36 1 -0.000013801 0.000079526 0.000015506 37 1 0.000051576 -0.000039252 0.000051478 38 1 -0.000049450 0.000014458 -0.000016920 39 1 -0.000046329 -0.000008338 -0.000058881 40 1 0.000102244 -0.000054478 0.000003446 41 1 0.000020267 -0.000043325 0.000017184 42 1 -0.000082824 0.000028514 0.000044026 43 1 0.000030982 0.000001113 -0.000045348 44 1 -0.000112117 0.000063352 0.000048964 45 1 0.000008334 0.000010685 -0.000079388 46 1 0.000002406 -0.000050266 0.000017472 47 1 -0.000031707 -0.000006594 -0.000004295 48 1 -0.000043701 -0.000013656 -0.000029238 ------------------------------------------------------------------- Cartesian Forces: Max 0.001024121 RMS 0.000264955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000827342 RMS 0.000166948 Search for a local minimum. Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 15 13 18 17 19 20 ITU= 0 -1 -1 0 -1 -1 -1 1 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00096 0.00315 0.00394 0.00562 0.00703 Eigenvalues --- 0.01031 0.01189 0.01230 0.01444 0.01636 Eigenvalues --- 0.01755 0.01805 0.01876 0.02014 0.02046 Eigenvalues --- 0.02086 0.02119 0.02133 0.02150 0.02171 Eigenvalues --- 0.02173 0.02179 0.02196 0.02208 0.02217 Eigenvalues --- 0.02230 0.02238 0.02240 0.02255 0.02258 Eigenvalues --- 0.02276 0.02322 0.02434 0.02496 0.02726 Eigenvalues --- 0.03375 0.03590 0.04409 0.04682 0.05112 Eigenvalues --- 0.05466 0.05567 0.05630 0.05713 0.05886 Eigenvalues --- 0.07168 0.07985 0.08596 0.09559 0.12586 Eigenvalues --- 0.15238 0.15574 0.15969 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16006 Eigenvalues --- 0.16012 0.16015 0.16078 0.16294 0.16724 Eigenvalues --- 0.17760 0.19037 0.20245 0.22014 0.22076 Eigenvalues --- 0.22447 0.22785 0.23442 0.23498 0.23710 Eigenvalues --- 0.24116 0.24512 0.24713 0.24951 0.25003 Eigenvalues --- 0.25007 0.25239 0.25411 0.25843 0.26163 Eigenvalues --- 0.27782 0.28916 0.29600 0.30108 0.30646 Eigenvalues --- 0.31446 0.33544 0.34278 0.34372 0.34484 Eigenvalues --- 0.34537 0.34613 0.35033 0.35189 0.35227 Eigenvalues --- 0.35396 0.35428 0.35479 0.35529 0.35587 Eigenvalues --- 0.35699 0.35719 0.35957 0.36361 0.37595 Eigenvalues --- 0.38554 0.38616 0.41427 0.41699 0.42279 Eigenvalues --- 0.43044 0.43921 0.44148 0.45197 0.45672 Eigenvalues --- 0.46657 0.46722 0.46879 0.47025 0.47292 Eigenvalues --- 0.47626 0.48010 0.49219 0.49877 0.51591 Eigenvalues --- 0.51864 0.53127 0.53628 0.55110 0.58486 Eigenvalues --- 0.63195 0.66377 1.21981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 RFO step: Lambda=-7.66602135D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.96054 0.03946 Iteration 1 RMS(Cart)= 0.01953492 RMS(Int)= 0.00006289 Iteration 2 RMS(Cart)= 0.00012730 RMS(Int)= 0.00000231 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29347 -0.00008 0.00000 -0.00050 -0.00049 3.29298 R2 3.23697 -0.00020 0.00001 -0.00086 -0.00085 3.23612 R3 2.57282 -0.00040 0.00008 -0.00154 -0.00146 2.57136 R4 2.54404 0.00083 -0.00004 0.00264 0.00260 2.54664 R5 2.66166 0.00056 -0.00002 0.00247 0.00244 2.66411 R6 1.83910 0.00043 -0.00003 0.00127 0.00124 1.84034 R7 2.56669 0.00025 -0.00003 0.00042 0.00038 2.56708 R8 2.55134 -0.00032 0.00004 -0.00083 -0.00078 2.55056 R9 2.73022 0.00061 -0.00008 0.00231 0.00223 2.73245 R10 2.50686 0.00014 0.00002 0.00015 0.00018 2.50704 R11 2.56927 -0.00014 -0.00000 0.00013 0.00013 2.56940 R12 2.49857 0.00046 -0.00006 0.00115 0.00109 2.49967 R13 2.47044 0.00005 -0.00000 0.00014 0.00014 2.47058 R14 2.60535 0.00021 -0.00001 0.00046 0.00045 2.60579 R15 2.20936 0.00005 -0.00001 0.00027 0.00027 2.20963 R16 2.04350 0.00003 -0.00000 0.00000 -0.00000 2.04350 R17 2.04454 0.00003 0.00001 -0.00023 -0.00022 2.04432 R18 2.93068 0.00031 0.00005 0.00100 0.00105 2.93172 R19 2.06352 0.00013 -0.00001 -0.00000 -0.00001 2.06351 R20 2.06516 -0.00008 0.00003 -0.00052 -0.00049 2.06466 R21 2.95892 -0.00011 0.00008 -0.00126 -0.00117 2.95775 R22 2.87155 -0.00012 -0.00000 -0.00045 -0.00045 2.87110 R23 2.88652 0.00005 -0.00005 0.00019 0.00014 2.88666 R24 2.83414 0.00017 -0.00004 0.00042 0.00038 2.83452 R25 2.06865 -0.00030 0.00003 -0.00083 -0.00079 2.06786 R26 2.06423 0.00004 -0.00001 0.00024 0.00023 2.06446 R27 2.06400 0.00003 0.00001 -0.00007 -0.00006 2.06393 R28 2.06548 0.00002 -0.00000 0.00009 0.00009 2.06556 R29 2.59907 -0.00003 0.00001 0.00014 0.00015 2.59922 R30 2.04174 0.00001 0.00000 0.00000 0.00000 2.04175 R31 2.76636 -0.00009 0.00000 -0.00021 -0.00021 2.76615 R32 2.69091 -0.00005 0.00002 -0.00044 -0.00041 2.69050 R33 2.65329 0.00010 -0.00002 0.00059 0.00057 2.65386 R34 2.65243 -0.00000 -0.00002 0.00038 0.00036 2.65279 R35 2.61431 -0.00003 0.00000 -0.00005 -0.00004 2.61427 R36 2.05140 -0.00004 0.00001 -0.00035 -0.00034 2.05106 R37 2.65416 0.00000 -0.00002 0.00026 0.00025 2.65440 R38 2.04982 -0.00001 0.00000 -0.00011 -0.00011 2.04971 R39 2.65146 0.00004 -0.00001 0.00033 0.00032 2.65178 R40 2.61701 -0.00003 0.00000 -0.00011 -0.00011 2.61690 R41 2.05012 -0.00002 -0.00000 -0.00008 -0.00008 2.05004 R42 2.04948 0.00001 0.00000 0.00002 0.00003 2.04951 R43 2.63774 -0.00012 -0.00000 0.00001 0.00001 2.63775 R44 2.63588 0.00015 -0.00003 0.00025 0.00022 2.63610 R45 2.62069 -0.00009 0.00000 -0.00041 -0.00041 2.62028 R46 2.04570 0.00005 -0.00000 0.00011 0.00010 2.04580 R47 2.62118 -0.00019 0.00000 -0.00056 -0.00055 2.62063 R48 2.62783 0.00012 -0.00000 0.00020 0.00020 2.62803 R49 2.04814 -0.00004 0.00000 -0.00014 -0.00014 2.04800 R50 2.61757 -0.00004 -0.00001 0.00006 0.00005 2.61762 R51 2.04843 -0.00001 0.00000 -0.00011 -0.00010 2.04833 A1 1.55948 0.00018 -0.00002 0.00055 0.00054 1.56002 A2 1.85944 -0.00037 0.00004 -0.00278 -0.00274 1.85670 A3 1.91541 -0.00002 0.00001 0.00041 0.00043 1.91584 A4 2.12349 0.00005 0.00024 0.00149 0.00174 2.12524 A5 2.23905 -0.00004 -0.00038 -0.00154 -0.00191 2.23714 A6 1.77464 0.00008 -0.00004 -0.00017 -0.00021 1.77443 A7 1.77889 0.00004 -0.00002 -0.00017 -0.00020 1.77869 A8 1.95391 0.00003 -0.00001 0.00002 0.00001 1.95392 A9 2.02333 -0.00009 0.00004 0.00009 0.00013 2.02347 A10 2.11357 0.00005 -0.00001 -0.00030 -0.00031 2.11326 A11 2.14625 0.00004 -0.00003 0.00019 0.00016 2.14641 A12 1.93242 -0.00000 0.00001 -0.00012 -0.00011 1.93231 A13 2.13339 0.00018 -0.00011 0.00170 0.00159 2.13498 A14 2.21727 -0.00018 0.00010 -0.00163 -0.00153 2.21574 A15 1.96561 0.00080 0.00012 0.00545 0.00557 1.97118 A16 1.87738 -0.00026 -0.00039 -0.00179 -0.00219 1.87520 A17 1.88764 -0.00024 0.00045 -0.00104 -0.00059 1.88705 A18 1.93174 -0.00018 -0.00005 0.00033 0.00028 1.93202 A19 1.90746 -0.00023 -0.00011 -0.00227 -0.00238 1.90508 A20 1.89209 0.00009 -0.00003 -0.00088 -0.00091 1.89117 A21 1.91673 0.00034 0.00007 0.00145 0.00152 1.91825 A22 1.92467 0.00005 -0.00010 0.00091 0.00081 1.92548 A23 1.86590 -0.00034 0.00005 -0.00124 -0.00120 1.86471 A24 1.90559 -0.00046 -0.00012 -0.00326 -0.00338 1.90221 A25 1.92511 0.00000 0.00021 0.00098 0.00120 1.92631 A26 1.92569 0.00042 -0.00011 0.00126 0.00115 1.92684 A27 1.93697 0.00014 0.00002 0.00203 0.00205 1.93902 A28 1.91970 0.00028 -0.00018 0.00294 0.00277 1.92247 A29 1.88087 -0.00010 -0.00004 -0.00034 -0.00038 1.88049 A30 1.92760 -0.00025 0.00009 -0.00214 -0.00205 1.92554 A31 1.90675 0.00003 0.00006 -0.00143 -0.00138 1.90538 A32 1.89071 -0.00010 0.00005 -0.00113 -0.00107 1.88964 A33 1.92520 0.00003 0.00001 0.00078 0.00079 1.92599 A34 1.93304 -0.00002 0.00001 -0.00088 -0.00088 1.93216 A35 1.93074 0.00003 -0.00003 0.00037 0.00034 1.93108 A36 1.89406 -0.00001 0.00001 -0.00026 -0.00026 1.89381 A37 1.89028 -0.00000 -0.00001 0.00050 0.00049 1.89077 A38 1.88935 -0.00003 0.00002 -0.00052 -0.00050 1.88885 A39 1.98757 -0.00015 0.00002 -0.00031 -0.00030 1.98727 A40 2.14314 -0.00038 0.00006 -0.00094 -0.00089 2.14225 A41 2.15239 0.00053 -0.00009 0.00137 0.00127 2.15365 A42 1.93200 -0.00004 0.00000 -0.00012 -0.00012 1.93188 A43 2.10219 -0.00002 0.00000 -0.00045 -0.00044 2.10175 A44 2.24881 0.00006 -0.00001 0.00057 0.00057 2.24938 A45 1.99178 -0.00003 0.00001 -0.00012 -0.00012 1.99166 A46 2.08783 0.00007 -0.00001 0.00013 0.00012 2.08794 A47 2.20356 -0.00005 0.00000 -0.00001 -0.00001 2.20355 A48 2.11614 -0.00003 0.00002 -0.00009 -0.00008 2.11606 A49 2.09649 0.00001 -0.00001 -0.00018 -0.00019 2.09631 A50 2.07055 0.00002 -0.00001 0.00027 0.00027 2.07082 A51 2.11141 -0.00003 0.00001 -0.00028 -0.00028 2.11113 A52 2.09626 0.00009 -0.00001 0.00097 0.00095 2.09722 A53 2.07545 -0.00006 0.00001 -0.00068 -0.00067 2.07478 A54 2.09250 -0.00003 0.00001 -0.00037 -0.00035 2.09215 A55 2.10083 -0.00004 0.00002 -0.00063 -0.00062 2.10021 A56 2.08984 0.00007 -0.00003 0.00100 0.00097 2.09082 A57 2.09633 0.00001 0.00001 -0.00014 -0.00013 2.09620 A58 2.09847 -0.00010 0.00002 -0.00082 -0.00080 2.09767 A59 2.08839 0.00008 -0.00003 0.00096 0.00093 2.08932 A60 2.09317 -0.00007 0.00002 -0.00081 -0.00079 2.09238 A61 2.08937 0.00010 -0.00004 0.00124 0.00120 2.09057 A62 2.10065 -0.00003 0.00001 -0.00042 -0.00041 2.10024 A63 2.11034 0.00002 -0.00001 0.00023 0.00022 2.11057 A64 2.07912 0.00011 -0.00003 0.00117 0.00113 2.08026 A65 2.09371 -0.00013 0.00004 -0.00140 -0.00136 2.09235 A66 2.10612 -0.00023 0.00002 -0.00059 -0.00058 2.10554 A67 2.13496 0.00020 -0.00001 0.00072 0.00070 2.13567 A68 2.04187 0.00003 -0.00001 -0.00018 -0.00018 2.04169 A69 2.09284 -0.00006 -0.00001 -0.00034 -0.00035 2.09249 A70 2.08913 0.00002 -0.00000 0.00062 0.00062 2.08976 A71 2.10120 0.00004 0.00001 -0.00027 -0.00027 2.10093 A72 2.07045 -0.00014 0.00001 -0.00100 -0.00099 2.06946 A73 2.07499 -0.00003 -0.00001 -0.00005 -0.00006 2.07493 A74 2.13775 0.00017 -0.00000 0.00105 0.00105 2.13879 A75 2.06290 -0.00009 0.00001 -0.00078 -0.00078 2.06212 A76 2.09931 0.00013 -0.00003 0.00134 0.00131 2.10062 A77 2.12097 -0.00004 0.00002 -0.00056 -0.00054 2.12043 A78 2.07960 0.00001 -0.00002 0.00025 0.00023 2.07982 A79 2.12102 -0.00007 0.00002 -0.00068 -0.00067 2.12035 A80 2.08257 0.00005 0.00001 0.00043 0.00043 2.08300 A81 2.07760 0.00004 -0.00003 -0.00029 -0.00033 2.07726 A82 2.05400 0.00002 -0.00000 0.00015 0.00014 2.05413 A83 2.15139 -0.00006 0.00003 0.00001 0.00003 2.15142 A84 3.14248 -0.00014 -0.00009 -0.00345 -0.00354 3.13893 A85 3.13307 0.00060 0.00024 0.01300 0.01325 3.14632 D1 -0.00154 0.00003 0.00003 0.00207 0.00210 0.00057 D2 -3.12947 -0.00009 0.00026 -0.00716 -0.00689 -3.13636 D3 0.00540 -0.00004 -0.00004 -0.00199 -0.00203 0.00338 D4 -3.11747 -0.00003 0.00004 -0.00229 -0.00225 -3.11972 D5 1.22314 0.00005 -0.00064 0.01557 0.01494 1.23808 D6 -0.87760 0.00037 -0.00047 0.01811 0.01764 -0.85996 D7 -2.97139 0.00004 -0.00031 0.01683 0.01651 -2.95488 D8 0.01136 -0.00016 0.00023 -0.00409 -0.00387 0.00749 D9 3.05173 -0.00020 -0.00082 -0.00067 -0.00148 3.05025 D10 -0.01304 0.00013 -0.00023 0.00350 0.00328 -0.00976 D11 -3.14001 0.00006 -0.00025 0.00649 0.00623 -3.13377 D12 -3.04483 0.00016 0.00085 -0.00045 0.00040 -3.04443 D13 0.11138 0.00009 0.00082 0.00254 0.00336 0.11474 D14 -1.35896 0.00003 0.00418 -0.00663 -0.00246 -1.36142 D15 2.79104 -0.00007 0.00443 -0.00928 -0.00485 2.78619 D16 0.75080 0.00008 0.00444 -0.00676 -0.00232 0.74848 D17 1.66116 -0.00002 0.00296 -0.00235 0.00061 1.66177 D18 -0.47202 -0.00012 0.00322 -0.00500 -0.00178 -0.47380 D19 -2.51226 0.00004 0.00322 -0.00248 0.00075 -2.51151 D20 -0.00659 0.00015 -0.00017 0.00359 0.00342 -0.00317 D21 3.12721 0.00003 -0.00010 0.00086 0.00076 3.12797 D22 -0.00079 -0.00008 0.00004 -0.00162 -0.00158 -0.00237 D23 -3.13444 0.00004 -0.00003 0.00118 0.00115 -3.13329 D24 0.00821 -0.00003 0.00011 -0.00119 -0.00107 0.00714 D25 3.13431 0.00004 0.00014 -0.00432 -0.00417 3.13014 D26 -0.00281 -0.00001 -0.00002 -0.00154 -0.00155 -0.00437 D27 3.12504 0.00010 -0.00025 0.00773 0.00749 3.13253 D28 0.00718 -0.00002 -0.00001 -0.00005 -0.00006 0.00712 D29 -3.13936 -0.00005 0.00005 -0.00237 -0.00231 3.14151 D30 1.21559 -0.00007 0.00417 0.00502 0.00918 1.22477 D31 -2.95533 -0.00008 0.00401 0.00499 0.00900 -2.94633 D32 -0.83654 0.00015 0.00394 0.00507 0.00900 -0.82754 D33 -2.96537 0.00002 0.00372 0.00668 0.01040 -2.95497 D34 -0.85310 0.00000 0.00356 0.00665 0.01021 -0.84289 D35 1.26569 0.00023 0.00349 0.00673 0.01022 1.27590 D36 -0.88279 -0.00012 0.00359 0.00436 0.00795 -0.87484 D37 1.22947 -0.00014 0.00343 0.00434 0.00777 1.23724 D38 -2.93492 0.00009 0.00335 0.00442 0.00777 -2.92715 D39 -0.98778 0.00017 0.00051 -0.00125 -0.00075 -0.98853 D40 1.15056 0.00014 0.00051 -0.00056 -0.00005 1.15051 D41 -3.07483 0.00011 0.00045 -0.00048 -0.00003 -3.07486 D42 -3.09520 0.00002 0.00056 -0.00154 -0.00098 -3.09618 D43 -0.95686 -0.00002 0.00056 -0.00086 -0.00029 -0.95715 D44 1.10093 -0.00004 0.00051 -0.00077 -0.00027 1.10067 D45 1.06955 0.00004 0.00044 -0.00145 -0.00101 1.06853 D46 -3.07530 0.00001 0.00044 -0.00076 -0.00032 -3.07562 D47 -1.01751 -0.00002 0.00039 -0.00068 -0.00030 -1.01780 D48 0.00785 0.00012 0.00031 0.00906 0.00936 0.01721 D49 -3.10988 0.00025 0.00014 0.01208 0.01222 -3.09766 D50 2.09109 0.00032 0.00054 0.01061 0.01115 2.10225 D51 -1.02664 0.00045 0.00037 0.01364 0.01401 -1.01263 D52 -2.08529 0.00002 0.00046 0.00800 0.00846 -2.07683 D53 1.08016 0.00015 0.00029 0.01102 0.01132 1.09148 D54 1.02141 0.00012 0.00028 -0.00601 -0.00573 1.01568 D55 3.11864 0.00010 0.00030 -0.00640 -0.00610 3.11253 D56 -1.06960 0.00008 0.00031 -0.00738 -0.00707 -1.07667 D57 -1.11234 -0.00016 0.00043 -0.00966 -0.00923 -1.12157 D58 0.98488 -0.00017 0.00045 -0.01005 -0.00960 0.97528 D59 3.07983 -0.00020 0.00046 -0.01103 -0.01057 3.06926 D60 3.09292 0.00010 0.00027 -0.00609 -0.00582 3.08710 D61 -1.09304 0.00009 0.00029 -0.00648 -0.00619 -1.09923 D62 1.00191 0.00006 0.00030 -0.00746 -0.00716 0.99475 D63 2.22331 0.00008 -0.00073 0.00677 0.00604 2.22935 D64 -0.90334 -0.00005 -0.00048 -0.00332 -0.00379 -0.90713 D65 -1.91602 0.00028 -0.00077 0.00989 0.00912 -1.90689 D66 1.24052 0.00015 -0.00051 -0.00020 -0.00071 1.23981 D67 0.17161 0.00010 -0.00061 0.00618 0.00557 0.17719 D68 -2.95504 -0.00002 -0.00036 -0.00391 -0.00426 -2.95930 D69 -0.00824 0.00004 0.00004 0.00161 0.00164 -0.00660 D70 3.13869 0.00007 -0.00004 0.00410 0.00407 -3.14043 D71 3.11263 0.00003 -0.00005 0.00192 0.00187 3.11450 D72 -0.02362 0.00006 -0.00012 0.00442 0.00429 -0.01933 D73 3.01174 0.00002 0.00001 0.00135 0.00136 3.01310 D74 -0.12819 -0.00002 0.00003 -0.00074 -0.00071 -0.12890 D75 -0.13546 -0.00002 0.00008 -0.00126 -0.00118 -0.13664 D76 3.00780 -0.00005 0.00010 -0.00336 -0.00325 3.00455 D77 3.13956 -0.00004 0.00002 -0.00287 -0.00285 3.13671 D78 -0.01345 -0.00003 0.00001 -0.00226 -0.00225 -0.01570 D79 -0.00367 -0.00001 0.00000 -0.00081 -0.00081 -0.00448 D80 3.12650 0.00001 -0.00001 -0.00020 -0.00021 3.12630 D81 -3.14159 0.00005 -0.00002 0.00341 0.00338 -3.13820 D82 -0.00493 0.00002 -0.00002 0.00219 0.00217 -0.00276 D83 0.00163 0.00002 -0.00000 0.00137 0.00137 0.00299 D84 3.13828 -0.00001 0.00000 0.00015 0.00015 3.13844 D85 0.00301 0.00000 0.00000 -0.00010 -0.00010 0.00291 D86 3.13918 0.00000 0.00000 0.00028 0.00028 3.13946 D87 -3.12730 -0.00001 0.00001 -0.00072 -0.00071 -3.12800 D88 0.00887 -0.00001 0.00001 -0.00034 -0.00032 0.00855 D89 3.14007 -0.00002 -0.00002 0.00030 0.00028 3.14035 D90 -0.00028 -0.00001 -0.00001 0.00048 0.00047 0.00020 D91 0.00386 -0.00002 -0.00002 -0.00007 -0.00009 0.00377 D92 -3.13648 -0.00001 -0.00001 0.00011 0.00010 -3.13638 D93 3.14111 0.00003 0.00002 0.00025 0.00027 3.14138 D94 0.00098 0.00003 0.00001 0.00071 0.00072 0.00169 D95 -0.00173 0.00002 0.00001 0.00006 0.00007 -0.00165 D96 3.14132 0.00002 0.00000 0.00052 0.00052 -3.14134 D97 0.00104 -0.00003 -0.00000 -0.00100 -0.00101 0.00003 D98 -3.13558 0.00001 -0.00001 0.00021 0.00021 -3.13537 D99 3.14116 -0.00002 0.00000 -0.00146 -0.00146 3.13970 D100 0.00455 0.00001 0.00000 -0.00025 -0.00024 0.00430 D101 -3.12505 0.00006 -0.00022 0.00180 0.00158 -3.12347 D102 0.01258 0.00008 -0.00025 0.00339 0.00314 0.01571 D103 -0.00608 -0.00006 -0.00006 -0.00106 -0.00111 -0.00720 D104 3.13154 -0.00004 -0.00009 0.00053 0.00044 3.13198 D105 0.00557 0.00021 0.00024 0.00529 0.00553 0.01110 D106 3.12499 -0.00009 0.00024 -0.00236 -0.00211 3.12287 D107 -3.11299 0.00033 0.00008 0.00822 0.00829 -3.10469 D108 0.00642 0.00004 0.00008 0.00057 0.00065 0.00707 D109 -3.14096 0.00003 0.00001 0.00093 0.00093 -3.14002 D110 0.00095 0.00004 -0.00001 0.00090 0.00089 0.00184 D111 0.00463 0.00000 0.00004 -0.00068 -0.00063 0.00400 D112 -3.13665 0.00001 0.00003 -0.00070 -0.00067 -3.13732 D113 -3.13706 0.00002 0.00005 -0.00021 -0.00017 -3.13723 D114 -0.00036 -0.00002 0.00001 -0.00050 -0.00049 -0.00085 D115 0.00422 0.00001 0.00006 -0.00019 -0.00012 0.00409 D116 3.14092 -0.00003 0.00003 -0.00047 -0.00044 3.14047 D117 -0.00396 -0.00003 -0.00004 -0.00032 -0.00036 -0.00432 D118 3.13315 -0.00009 -0.00006 -0.00207 -0.00214 3.13101 D119 -3.14059 0.00001 -0.00001 -0.00004 -0.00004 -3.14064 D120 -0.00349 -0.00006 -0.00003 -0.00179 -0.00182 -0.00530 D121 3.11831 -0.00028 -0.00003 -0.00743 -0.00746 3.11084 D122 -0.00139 0.00001 -0.00003 0.00012 0.00009 -0.00129 D123 -0.01890 -0.00022 -0.00001 -0.00572 -0.00572 -0.02463 D124 -3.13860 0.00007 -0.00001 0.00184 0.00183 -3.13676 Item Value Threshold Converged? Maximum Force 0.000827 0.000002 NO RMS Force 0.000167 0.000001 NO Maximum Displacement 0.108913 0.000006 NO RMS Displacement 0.019505 0.000004 NO Predicted change in Energy=-3.848365D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.856177 8.188250 6.760673 2 9 0 -1.804368 10.930127 2.983277 3 9 0 2.405551 9.342854 -0.052724 4 8 0 1.194689 8.337731 4.474242 5 7 0 1.071229 11.310110 4.939854 6 7 0 2.360914 11.104714 5.313859 7 7 0 2.168297 13.015122 4.089169 8 7 0 -0.461315 7.293384 6.530744 9 7 0 3.516028 3.879265 12.077403 10 6 0 2.966375 12.156637 4.778210 11 6 0 0.982229 12.442172 4.210339 12 6 0 0.036027 10.337542 5.210488 13 6 0 0.060943 9.138242 4.226668 14 6 0 -1.247573 8.299787 4.412533 15 6 0 -1.243990 7.067617 3.509667 16 6 0 -1.401223 7.893301 5.848171 17 6 0 -2.126726 7.454995 8.125530 18 6 0 -0.849658 7.038918 7.829156 19 6 0 2.774657 4.421504 11.353818 20 6 0 0.077157 6.370420 8.743916 21 6 0 -0.220635 6.230969 10.109241 22 6 0 0.656990 5.593030 10.967513 23 6 0 1.867133 5.077615 10.474624 24 6 0 2.177822 5.213915 9.112994 25 6 0 1.290425 5.852987 8.263405 26 6 0 0.174798 9.631615 2.794202 27 6 0 1.253961 9.251583 1.994608 28 6 0 1.353695 9.728286 0.696359 29 6 0 0.414329 10.584590 0.141846 30 6 0 -0.662144 10.976767 0.930159 31 6 0 -0.759142 10.498459 2.226518 32 1 0 4.029578 12.311241 4.900946 33 1 0 0.042405 12.802426 3.813791 34 1 0 1.033525 7.888288 5.323032 35 1 0 -2.094226 8.939145 4.144561 36 1 0 -2.674504 7.356007 9.051544 37 1 0 -1.145253 6.634385 10.509708 38 1 0 0.417631 5.492739 12.020670 39 1 0 3.112004 4.816081 8.731036 40 1 0 1.527954 5.953207 7.209939 41 1 0 2.010042 8.587294 2.393438 42 1 0 0.527906 10.936509 -0.876868 43 1 0 -1.422489 11.651930 0.554748 44 1 0 -0.922805 10.857684 5.160701 45 1 0 0.174671 9.968301 6.229387 46 1 0 -0.374090 6.442348 3.723651 47 1 0 -2.145985 6.471879 3.665791 48 1 0 -1.206019 7.361035 2.457422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.784654 0.000000 3 F 8.685693 5.427720 0.000000 4 O 4.653990 4.235308 4.792690 0.000000 5 N 5.337218 3.498805 5.529589 3.011158 0.000000 6 N 6.149558 4.776156 5.648571 3.117889 1.358438 7 N 7.461968 4.620851 5.540498 4.793139 2.198702 8 N 2.566908 5.254922 7.467348 2.839403 4.584070 9 N 9.350934 12.677712 13.350054 9.114526 10.589575 10 C 7.319861 5.242719 5.618703 4.220819 2.081902 11 C 6.271636 3.399571 5.459425 4.118401 1.349696 12 C 3.922674 2.949352 5.857086 2.425655 1.445950 13 C 3.979102 2.869888 4.883876 1.409784 2.499264 14 C 2.848475 3.044911 5.862748 2.443336 3.836268 15 C 3.797895 3.938285 5.584486 2.913889 5.040279 16 C 1.742569 4.194336 7.170306 2.970515 4.314237 17 C 1.712482 6.214758 9.538835 5.014271 5.936105 18 C 2.547300 6.287728 8.833376 4.137839 5.502812 19 C 8.184843 11.549701 12.428400 8.072280 9.565223 20 C 3.980227 7.583932 9.572756 4.832112 6.313446 21 C 4.689343 8.681570 10.947429 6.180194 7.361327 22 C 6.064240 9.914177 11.771333 7.070012 8.318008 23 C 6.766028 10.190785 11.371333 6.861859 8.373239 24 C 6.302478 9.279351 10.055366 5.678274 7.470156 25 C 4.990588 7.952034 9.087391 4.532204 6.393295 26 C 5.196441 2.374653 3.628309 2.353051 2.867884 27 C 6.382734 3.626066 2.350757 2.643336 3.597972 28 C 7.541263 4.080169 1.347621 4.028812 4.537533 29 C 7.761927 3.621566 2.354725 4.942367 4.896813 30 C 6.825284 2.349924 3.611991 4.793002 4.381022 31 C 5.503924 1.360705 4.067634 3.679466 3.372126 32 H 8.238401 6.294430 5.998969 4.899740 3.123397 33 H 6.194877 2.757867 5.701144 4.658053 2.133895 34 H 4.157712 4.772931 5.735588 0.973867 3.443415 35 H 2.826385 2.323060 6.166699 3.359666 4.034113 36 H 2.444120 7.096149 10.613304 6.073396 6.824327 37 H 4.404205 8.691087 11.467737 6.693547 7.602530 38 H 6.756565 10.778541 12.827395 8.102245 9.187325 39 H 7.132534 9.725688 9.906825 5.847940 7.791677 40 H 4.941443 7.330673 8.062639 3.644318 5.835947 41 H 6.550730 4.515140 2.590561 2.248739 3.844390 42 H 8.794144 4.510017 2.597018 5.986036 5.853976 43 H 7.250244 2.562144 4.511623 5.761595 5.056147 44 H 3.663838 2.350229 6.368082 3.362316 2.056607 45 H 3.554840 3.921598 6.695739 2.603791 2.065711 46 H 4.293301 4.768018 5.513651 2.572340 5.221417 47 H 3.609515 4.523107 6.541125 3.910894 5.948291 48 H 4.682443 3.656906 4.824094 3.284037 5.190715 6 7 8 9 10 6 N 0.000000 7 N 2.277417 0.000000 8 N 4.896123 6.753846 0.000000 9 N 9.964283 12.210330 7.631573 0.000000 10 C 1.326667 1.359670 6.202553 11.049671 0.000000 11 C 2.215248 1.322766 5.829075 11.901017 2.083469 12 C 2.450375 3.601856 3.355193 10.048596 3.476048 13 C 3.215410 4.414753 2.997502 10.061237 4.225688 14 C 4.658453 5.831562 2.473432 10.049037 5.724192 15 C 5.705137 6.881303 3.128970 10.306767 6.725660 16 C 4.975172 6.486032 1.307376 8.893547 6.196513 17 C 6.431551 8.102742 2.311505 7.761689 7.697380 18 C 5.758922 7.668805 1.378926 6.862232 7.075410 19 C 9.017626 11.269120 6.479295 1.169286 10.154194 20 C 6.276494 8.378043 2.457631 5.398502 7.586482 21 C 7.308452 9.379392 3.740628 4.833924 8.584315 22 C 8.077489 10.231477 4.881264 3.513253 9.312447 23 C 7.950047 10.191602 5.087779 2.593029 9.152596 24 C 7.012023 9.278887 4.237600 3.515651 8.222747 25 C 6.117712 8.336131 2.854024 4.836886 7.395363 26 C 3.646614 4.135105 4.453505 11.420646 4.254989 27 C 3.959402 4.403115 5.230033 11.646523 4.372659 28 C 4.922433 4.793540 6.577466 12.977477 5.015889 29 C 5.550625 4.956334 7.239944 14.037073 5.520882 30 C 5.326544 4.705914 6.706279 13.859751 5.419016 31 C 4.431024 4.286369 5.374715 12.614704 4.810423 32 H 2.100153 2.149139 6.928437 11.084380 1.081372 33 H 3.241591 2.154180 6.163206 12.648168 3.145910 34 H 3.479575 5.393937 2.011722 8.237513 4.717154 35 H 5.089717 5.897945 3.326980 10.954785 6.030212 36 H 7.306061 8.950054 3.355080 7.717918 8.551430 37 H 7.698954 9.639333 4.090747 5.637011 8.958282 38 H 8.958344 11.070672 5.844156 3.493792 10.166458 39 H 7.196398 9.468991 4.873082 3.498433 8.338453 40 H 5.552203 7.747250 2.492904 5.652069 6.816517 41 H 3.871611 4.744071 4.989901 10.872567 4.397946 42 H 6.458584 5.627880 8.314062 15.051468 6.278117 43 H 6.104320 5.219594 7.458773 14.750419 6.111832 44 H 3.296557 3.918882 3.846325 10.781574 4.118167 45 H 2.628552 4.223529 2.765949 9.079665 3.832537 46 H 5.634418 7.056819 2.934560 9.564915 6.702530 47 H 6.670189 7.848968 3.423585 10.465909 7.725941 48 H 5.907400 6.783606 4.141389 11.267851 6.767033 11 12 13 14 15 11 C 0.000000 12 C 2.514968 0.000000 13 C 3.430013 1.551401 0.000000 14 C 4.708743 2.537087 1.565173 0.000000 15 C 5.859423 3.901749 2.550378 1.527554 0.000000 16 C 5.390322 2.906311 2.513380 1.499965 2.484970 17 C 7.061604 4.635088 4.777064 3.908059 4.715450 18 C 6.756241 4.303810 4.267818 3.663528 4.337546 19 C 10.889133 8.957684 8.967058 8.910716 9.202290 20 C 7.631425 5.312708 5.297795 4.923235 5.443241 21 C 8.650027 6.397468 6.567814 6.147121 6.730647 22 C 9.626834 7.485942 7.639555 7.343137 7.836300 23 C 9.708812 7.663610 7.667331 7.538749 7.883515 24 C 8.815508 6.787371 6.614961 6.584093 6.822190 25 C 7.742072 5.568218 5.347876 5.220870 5.522374 26 C 3.249096 2.521117 1.519321 2.532963 3.016444 27 C 3.893991 3.606183 2.533423 3.606931 3.647584 28 C 4.455471 4.741815 3.805580 4.755750 4.662814 29 C 4.508409 5.088740 4.347709 5.120645 5.144058 30 C 3.951070 4.383750 3.843175 4.431239 4.719519 31 C 3.278100 3.092292 2.554081 3.138692 3.694892 32 H 3.127366 4.465395 5.125683 6.646701 7.565828 33 H 1.081805 2.833100 3.687419 4.721896 5.885180 34 H 4.688131 2.646982 1.926218 2.490331 3.024709 35 H 4.662628 2.762190 2.165903 1.094262 2.151420 36 H 7.916946 5.566888 5.825673 4.944419 5.730789 37 H 8.828285 6.571950 6.870284 6.321359 7.014130 38 H 10.469702 8.366380 8.611817 8.278658 8.813535 39 H 9.117560 7.234807 6.948337 7.056315 7.162876 40 H 7.169524 5.044407 4.603963 4.586443 4.755795 41 H 4.383790 3.859518 2.731897 3.843366 3.760865 42 H 5.324763 6.136498 5.431196 6.171093 6.111434 43 H 4.446403 5.052801 4.690649 5.113703 5.457044 44 H 2.653855 1.091963 2.190127 2.684784 4.146526 45 H 3.293743 1.092573 2.170902 2.847398 4.221782 46 H 6.170442 4.189441 2.776711 2.165088 1.092463 47 H 6.762148 4.700065 3.506366 2.169334 1.092187 48 H 5.803370 4.240477 2.809607 2.169202 1.093048 16 17 18 19 20 16 C 0.000000 17 C 2.429985 0.000000 18 C 2.226768 1.375449 0.000000 19 C 7.733273 6.606623 5.692957 0.000000 20 C 3.590281 2.532943 1.463783 4.229228 0.000000 21 C 4.723754 3.011068 2.499448 3.714150 1.404364 22 C 5.977889 4.392363 3.769598 2.450759 2.425886 23 C 6.325686 5.207791 4.269211 1.423750 2.805478 24 C 5.536041 4.952440 3.760919 2.450596 2.426215 25 C 4.152254 3.776554 2.484947 3.715204 1.403798 26 C 3.851273 6.201430 5.755201 10.352369 6.785575 27 C 4.872872 7.228068 6.585062 10.641287 7.432303 28 C 6.123554 8.513152 7.935002 11.990101 8.812945 29 C 6.565166 8.943742 8.559449 13.010115 9.584806 30 C 5.851567 8.143785 7.945940 12.784199 9.100538 31 C 4.507270 6.777263 6.585300 11.520622 7.759934 32 H 7.064632 8.478274 7.757495 10.269485 8.104529 33 H 5.506566 7.203557 7.080745 11.599873 8.104199 34 H 2.490742 4.246047 3.247840 7.170810 3.862773 35 H 2.115734 4.248749 4.328516 9.802474 5.698010 36 H 3.488772 1.080446 2.219199 6.603419 2.938989 37 H 4.835320 2.705734 2.726974 4.579854 2.163790 38 H 6.868091 5.049388 4.643865 2.673539 3.409305 39 H 6.176521 5.897016 4.631324 2.673665 3.409756 40 H 3.768083 4.055904 2.686119 4.590438 2.152200 41 H 4.904440 7.159038 6.334223 9.910947 6.998511 42 H 7.629469 10.010553 9.637621 14.038620 10.658885 43 H 6.492154 8.684869 8.632788 13.657050 9.859298 44 H 3.080432 4.670966 4.659289 9.666971 5.828798 45 H 2.633324 3.899806 3.491389 7.986656 4.390571 46 H 2.770172 4.844969 4.175791 8.498111 5.041018 47 H 2.708854 4.566854 4.397226 9.355347 5.544367 48 H 3.437817 5.743167 5.393169 10.180004 6.492138 21 22 23 24 25 21 C 0.000000 22 C 1.383410 0.000000 23 C 2.412987 1.404649 0.000000 24 C 2.789176 2.428148 1.403261 0.000000 25 C 2.415219 2.789448 2.413148 1.384806 0.000000 26 C 8.076543 9.129386 9.088002 7.965884 6.740536 27 C 8.783268 9.708471 9.471465 8.235758 7.130890 28 C 10.164255 11.094249 10.840057 9.586370 8.501890 29 C 10.895235 11.923490 11.798462 10.603563 9.440091 30 C 10.342778 11.466177 11.501915 10.403589 9.156535 31 C 8.979910 10.122928 10.213429 9.163827 7.888292 32 H 9.064234 9.659810 9.384423 8.458273 7.779339 33 H 9.104170 10.174912 10.361903 9.498793 8.345737 34 H 5.217990 6.104929 5.927367 4.777604 3.585281 35 H 6.813367 8.081977 8.406752 7.537444 6.159960 36 H 2.899295 4.228224 5.276618 5.304471 4.312876 37 H 1.085375 2.131217 3.391052 3.874452 3.404261 38 H 2.146143 1.084661 2.159547 3.410366 3.874092 39 H 3.873995 3.410656 2.158287 1.084832 2.147557 40 H 3.397155 3.873974 3.397039 2.142546 1.084553 41 H 8.370293 9.182110 8.811574 7.520657 6.515428 42 H 11.974849 12.994568 12.844319 11.630462 10.486573 43 H 11.050774 12.225391 12.346950 11.298401 10.020531 44 H 6.810842 7.995711 8.332510 7.555570 6.290640 45 H 5.401591 6.467261 6.693674 5.910329 4.724187 46 H 6.390930 7.366004 7.243012 6.088212 4.871071 47 H 6.729268 7.870463 8.025540 7.067517 5.773214 48 H 7.797330 8.889223 8.884469 7.768986 6.497375 26 27 28 29 30 26 C 0.000000 27 C 1.395840 0.000000 28 C 2.408338 1.386594 0.000000 29 C 2.828520 2.431998 1.386776 0.000000 30 C 2.446336 2.789403 2.382640 1.390696 0.000000 31 C 1.394965 2.379300 2.720043 2.393806 1.385183 32 H 5.145687 5.050975 5.613426 6.220963 6.289691 33 H 3.333337 4.169627 4.570362 4.305846 3.484932 34 H 3.189291 3.603550 4.989409 5.873511 5.631281 35 H 2.729735 3.991275 4.939737 5.002206 4.066342 36 H 7.242323 8.296168 9.574091 9.967314 9.116819 37 H 8.381823 9.225665 10.588616 11.203971 10.528886 38 H 10.115185 10.740124 12.126669 12.924140 12.419336 39 H 8.189172 8.276802 9.580054 10.692395 10.632588 40 H 5.904273 6.176895 7.530492 8.523367 8.334765 41 H 2.149264 1.082590 2.147727 3.406633 3.871865 42 H 3.912057 3.407566 2.148668 1.083755 2.164067 43 H 3.412939 3.872757 3.380482 2.164164 1.083930 44 H 2.882411 4.164375 5.136959 5.201097 4.240237 45 H 3.451645 4.428533 5.662341 6.123349 5.458853 46 H 3.366983 3.678578 4.790316 5.532548 5.333622 47 H 4.016171 4.698855 5.627564 5.990641 5.475352 48 H 2.678733 3.136857 3.906068 4.287042 3.962557 31 32 33 34 35 31 C 0.000000 32 H 5.776728 0.000000 33 H 2.910357 4.161817 0.000000 34 H 4.428888 5.358824 5.235349 0.000000 35 H 2.809413 7.031651 4.427137 3.503701 0.000000 36 H 7.754005 9.312707 8.029890 5.285320 5.188596 37 H 9.148300 9.511245 9.180989 5.763762 6.835757 38 H 11.061982 10.498980 10.996598 7.139771 8.956575 39 H 9.464880 8.466932 9.868305 5.037164 8.070951 40 H 7.122121 7.212084 7.787970 2.747620 5.606474 41 H 3.368797 4.922794 4.863778 3.166183 4.476075 42 H 3.388124 6.894543 5.071454 6.927197 6.006645 43 H 2.136665 7.003511 3.753787 6.552369 4.549416 44 H 2.960618 5.167823 2.554960 3.559619 2.466893 45 H 4.144398 4.702598 3.726240 2.426018 3.248624 46 H 4.340703 7.431165 6.374338 2.574906 3.061050 47 H 4.495351 8.588441 6.699759 3.855119 2.513822 48 H 3.177491 7.608339 5.745176 3.674952 2.475031 36 37 38 39 40 36 H 0.000000 37 H 2.232844 0.000000 38 H 4.674268 2.455396 0.000000 39 H 6.327530 4.959249 4.305718 0.000000 40 H 4.797918 4.300990 4.958627 2.473057 0.000000 41 H 8.233555 8.924326 10.236975 7.456643 5.510853 42 H 11.029451 12.286653 13.999760 11.681139 9.551431 43 H 9.603022 11.151406 13.144924 11.581975 9.245113 44 H 5.519859 6.818916 8.811275 8.094933 5.853160 45 H 4.786068 5.583757 7.323158 6.436734 4.349004 46 H 5.874787 6.832434 8.388630 6.314389 4.001404 47 H 5.483370 6.918603 8.794023 7.486309 5.131065 48 H 6.755658 8.085235 9.878384 8.029965 5.660653 41 42 43 44 45 41 H 0.000000 42 H 4.290738 0.000000 43 H 4.955304 2.522973 0.000000 44 H 4.627527 6.209913 4.700565 0.000000 45 H 4.471048 7.180603 6.130828 1.771312 0.000000 46 H 3.471937 6.494293 6.187150 4.675616 4.360298 47 H 4.833882 6.907847 6.085636 4.792307 4.917563 48 H 3.442507 5.187293 4.698810 4.428824 4.788722 46 47 48 46 H 0.000000 47 H 1.773084 0.000000 48 H 1.771842 1.770392 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): 0.2426870 0.0692719 0.0646039 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 3124.0133692363 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-28393.chk" B after Tr= -0.017936 0.001998 -0.001728 Rot= 1.000000 -0.000031 -0.000146 0.000488 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= 39574272. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2283 268. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2442 2168. Error on total polarization charges = 0.00904 SCF Done: E(RM06L) = -1795.28689782 A.U. after 10 cycles NFock= 10 Conv=0.52D-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 -0.000056680 0.000064891 -0.000059432 2 9 -0.000312047 -0.000115232 0.000058795 3 9 -0.000070429 0.000057231 0.000047485 4 8 -0.000034572 0.000153827 0.000365851 5 7 -0.000550617 0.000276193 0.000350881 6 7 -0.000023159 -0.000316627 -0.000283566 7 7 0.000160505 -0.000168829 0.000142427 8 7 -0.000008909 0.000272708 -0.000142209 9 7 -0.000030900 0.000239577 -0.000193169 10 6 -0.000066910 0.000216940 -0.000098313 11 6 0.000176182 -0.000154753 0.000061394 12 6 0.000166107 -0.000076823 0.000015945 13 6 -0.000245330 0.000093175 -0.000276192 14 6 0.000378056 0.000019240 0.000002916 15 6 -0.000082847 -0.000022061 -0.000054058 16 6 0.000049058 -0.000187172 0.000148474 17 6 0.000003202 -0.000136394 -0.000102478 18 6 0.000100717 0.000039991 0.000057016 19 6 -0.000009549 -0.000419980 0.000346149 20 6 0.000069738 -0.000018400 0.000005887 21 6 0.000132834 -0.000043806 -0.000202872 22 6 0.000129732 -0.000000116 -0.000158333 23 6 0.000120651 0.000103804 -0.000055991 24 6 -0.000167170 0.000080330 0.000151171 25 6 -0.000174875 0.000037617 0.000019050 26 6 0.000195200 -0.000151098 -0.000139219 27 6 -0.000079823 -0.000172508 0.000015669 28 6 -0.000035198 0.000021869 -0.000077769 29 6 0.000130971 -0.000096333 -0.000086009 30 6 -0.000023506 -0.000019574 0.000131678 31 6 0.000179750 0.000200361 -0.000102841 32 1 0.000041914 0.000018569 -0.000006482 33 1 0.000025080 0.000029786 -0.000100015 34 1 0.000093700 -0.000023433 -0.000023580 35 1 -0.000055333 0.000242040 0.000014383 36 1 0.000017459 0.000000290 0.000017644 37 1 -0.000081388 0.000036093 -0.000011956 38 1 0.000054309 -0.000025248 0.000027244 39 1 0.000004654 -0.000003480 0.000048666 40 1 -0.000059507 0.000025264 -0.000006440 41 1 -0.000029640 0.000045623 -0.000002518 42 1 -0.000002737 -0.000006732 0.000009880 43 1 -0.000027913 0.000023975 -0.000004708 44 1 -0.000035138 -0.000072261 0.000037926 45 1 0.000077590 -0.000022672 0.000100746 46 1 -0.000039985 0.000007355 0.000024956 47 1 -0.000045520 -0.000045023 -0.000023712 48 1 0.000042272 -0.000008193 0.000009630 ------------------------------------------------------------------- Cartesian Forces: Max 0.000550617 RMS 0.000137532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000564170 RMS 0.000107989 Search for a local minimum. Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 14 15 13 18 17 19 20 21 DE= -2.27D-05 DEPred=-3.85D-05 R= 5.90D-01 TightC=F SS= 1.41D+00 RLast= 6.29D-02 DXNew= 8.4090D-02 1.8882D-01 Trust test= 5.90D-01 RLast= 6.29D-02 DXMaxT set to 8.41D-02 ITU= 1 0 -1 -1 0 -1 -1 -1 1 1 1 1 1 1 1 0 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00172 0.00318 0.00378 0.00593 0.00697 Eigenvalues --- 0.00988 0.01179 0.01226 0.01445 0.01622 Eigenvalues --- 0.01704 0.01799 0.01851 0.02007 0.02043 Eigenvalues --- 0.02063 0.02119 0.02132 0.02151 0.02173 Eigenvalues --- 0.02174 0.02189 0.02192 0.02208 0.02217 Eigenvalues --- 0.02230 0.02237 0.02239 0.02257 0.02258 Eigenvalues --- 0.02311 0.02326 0.02435 0.02493 0.02620 Eigenvalues --- 0.03421 0.03779 0.04656 0.04713 0.05076 Eigenvalues --- 0.05491 0.05575 0.05626 0.05767 0.05885 Eigenvalues --- 0.07123 0.08052 0.08748 0.09628 0.12619 Eigenvalues --- 0.14929 0.15660 0.15957 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16006 Eigenvalues --- 0.16010 0.16022 0.16071 0.16333 0.16710 Eigenvalues --- 0.18562 0.19405 0.20351 0.22022 0.22356 Eigenvalues --- 0.22641 0.23089 0.23365 0.23460 0.23735 Eigenvalues --- 0.24051 0.24536 0.24811 0.24911 0.24999 Eigenvalues --- 0.25002 0.25209 0.25381 0.25610 0.26308 Eigenvalues --- 0.27590 0.28972 0.29570 0.30092 0.30599 Eigenvalues --- 0.31471 0.33552 0.34365 0.34388 0.34484 Eigenvalues --- 0.34547 0.34651 0.35029 0.35181 0.35243 Eigenvalues --- 0.35396 0.35429 0.35480 0.35527 0.35544 Eigenvalues --- 0.35698 0.35721 0.35953 0.36365 0.37823 Eigenvalues --- 0.38665 0.38880 0.41433 0.41699 0.42284 Eigenvalues --- 0.42916 0.43828 0.44187 0.45189 0.45562 Eigenvalues --- 0.46654 0.46720 0.46865 0.47025 0.47279 Eigenvalues --- 0.47600 0.48002 0.49146 0.50032 0.51572 Eigenvalues --- 0.51904 0.53051 0.53598 0.55042 0.58471 Eigenvalues --- 0.63299 0.66272 1.22020 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 RFO step: Lambda=-6.14196132D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.62147 0.38704 -0.00851 Iteration 1 RMS(Cart)= 0.03714703 RMS(Int)= 0.00035309 Iteration 2 RMS(Cart)= 0.00063047 RMS(Int)= 0.00001498 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00001498 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29298 -0.00003 0.00019 0.00082 0.00101 3.29399 R2 3.23612 0.00005 0.00032 -0.00085 -0.00053 3.23559 R3 2.57136 0.00023 0.00054 -0.00088 -0.00034 2.57101 R4 2.54664 -0.00010 -0.00097 0.00242 0.00145 2.54808 R5 2.66411 0.00003 -0.00092 0.00242 0.00150 2.66560 R6 1.84034 -0.00002 -0.00046 0.00105 0.00059 1.84093 R7 2.56708 0.00003 -0.00014 0.00071 0.00059 2.56767 R8 2.55056 -0.00007 0.00029 -0.00056 -0.00025 2.55030 R9 2.73245 -0.00025 -0.00083 0.00143 0.00060 2.73305 R10 2.50704 0.00005 -0.00007 0.00030 0.00022 2.50725 R11 2.56940 -0.00026 -0.00005 -0.00056 -0.00063 2.56877 R12 2.49967 0.00006 -0.00040 0.00075 0.00035 2.50001 R13 2.47058 -0.00020 -0.00005 -0.00077 -0.00081 2.46977 R14 2.60579 -0.00005 -0.00017 0.00044 0.00027 2.60607 R15 2.20963 -0.00025 -0.00010 -0.00008 -0.00018 2.20945 R16 2.04350 0.00004 0.00000 0.00016 0.00016 2.04366 R17 2.04432 0.00002 0.00008 0.00022 0.00030 2.04462 R18 2.93172 -0.00007 -0.00041 0.00079 0.00039 2.93211 R19 2.06351 -0.00001 0.00001 0.00017 0.00018 2.06369 R20 2.06466 0.00011 0.00018 -0.00005 0.00013 2.06479 R21 2.95775 -0.00038 0.00043 -0.00294 -0.00251 2.95524 R22 2.87110 0.00007 0.00017 -0.00052 -0.00035 2.87076 R23 2.88666 0.00008 -0.00004 0.00011 0.00007 2.88673 R24 2.83452 -0.00013 -0.00014 0.00001 -0.00012 2.83440 R25 2.06786 0.00018 0.00029 0.00021 0.00051 2.06836 R26 2.06446 -0.00003 -0.00008 -0.00000 -0.00008 2.06437 R27 2.06393 0.00006 0.00002 0.00051 0.00054 2.06447 R28 2.06556 -0.00001 -0.00003 0.00009 0.00006 2.06562 R29 2.59922 -0.00001 -0.00006 0.00007 0.00001 2.59923 R30 2.04175 0.00001 -0.00000 0.00001 0.00001 2.04176 R31 2.76615 -0.00004 0.00008 -0.00036 -0.00028 2.76587 R32 2.69050 0.00015 0.00015 0.00062 0.00077 2.69127 R33 2.65386 -0.00018 -0.00021 -0.00023 -0.00044 2.65342 R34 2.65279 -0.00024 -0.00013 -0.00079 -0.00092 2.65187 R35 2.61427 0.00007 0.00002 0.00032 0.00033 2.61460 R36 2.05106 0.00008 0.00013 0.00013 0.00025 2.05132 R37 2.65440 -0.00017 -0.00009 -0.00072 -0.00081 2.65359 R38 2.04971 0.00002 0.00004 -0.00004 -0.00000 2.04971 R39 2.65178 -0.00011 -0.00012 -0.00023 -0.00035 2.65143 R40 2.61690 0.00010 0.00004 0.00030 0.00034 2.61725 R41 2.05004 -0.00001 0.00003 -0.00021 -0.00018 2.04985 R42 2.04951 -0.00001 -0.00001 0.00008 0.00007 2.04957 R43 2.63775 -0.00007 -0.00000 -0.00004 -0.00004 2.63771 R44 2.63610 0.00010 -0.00008 0.00073 0.00065 2.63675 R45 2.62028 0.00003 0.00015 -0.00048 -0.00033 2.61995 R46 2.04580 -0.00005 -0.00004 -0.00008 -0.00011 2.04569 R47 2.62063 -0.00008 0.00021 -0.00092 -0.00071 2.61992 R48 2.62803 0.00010 -0.00008 0.00064 0.00057 2.62860 R49 2.04800 -0.00001 0.00005 -0.00021 -0.00016 2.04784 R50 2.61762 -0.00006 -0.00001 -0.00005 -0.00007 2.61755 R51 2.04833 0.00003 0.00004 0.00007 0.00011 2.04844 A1 1.56002 -0.00013 -0.00020 -0.00015 -0.00034 1.55968 A2 1.85670 0.00018 0.00103 -0.00258 -0.00155 1.85515 A3 1.91584 -0.00009 -0.00016 -0.00030 -0.00053 1.91530 A4 2.12524 -0.00048 -0.00071 -0.00132 -0.00218 2.12306 A5 2.23714 0.00056 0.00081 -0.00100 -0.00034 2.23680 A6 1.77443 0.00007 0.00009 -0.00011 0.00002 1.77445 A7 1.77869 0.00008 0.00008 -0.00029 -0.00022 1.77847 A8 1.95392 -0.00003 -0.00000 0.00044 0.00045 1.95437 A9 2.02347 -0.00006 -0.00006 0.00028 0.00021 2.02368 A10 2.11326 0.00005 0.00012 0.00020 0.00033 2.11358 A11 2.14641 0.00001 -0.00005 -0.00048 -0.00053 2.14588 A12 1.93231 0.00000 0.00004 0.00036 0.00043 1.93274 A13 2.13498 0.00008 -0.00058 0.00215 0.00156 2.13654 A14 2.21574 -0.00008 0.00055 -0.00256 -0.00202 2.21372 A15 1.97118 -0.00033 -0.00214 0.00285 0.00072 1.97190 A16 1.87520 0.00023 0.00091 -0.00058 0.00034 1.87554 A17 1.88705 -0.00000 0.00012 -0.00060 -0.00048 1.88657 A18 1.93202 0.00012 -0.00010 -0.00038 -0.00047 1.93155 A19 1.90508 0.00004 0.00092 -0.00047 0.00045 1.90554 A20 1.89117 -0.00004 0.00035 -0.00097 -0.00062 1.89056 A21 1.91825 -0.00033 -0.00059 0.00102 0.00043 1.91868 A22 1.92548 0.00016 -0.00028 0.00064 0.00036 1.92584 A23 1.86471 0.00007 0.00044 -0.00002 0.00042 1.86513 A24 1.90221 -0.00001 0.00130 -0.00387 -0.00256 1.89965 A25 1.92631 0.00034 -0.00050 0.00130 0.00080 1.92711 A26 1.92684 -0.00021 -0.00041 0.00105 0.00064 1.92748 A27 1.93902 0.00013 -0.00078 0.00323 0.00245 1.94147 A28 1.92247 -0.00020 -0.00101 0.00445 0.00345 1.92591 A29 1.88049 -0.00001 0.00015 -0.00169 -0.00153 1.87896 A30 1.92554 0.00004 0.00076 -0.00243 -0.00168 1.92386 A31 1.90538 -0.00003 0.00051 -0.00138 -0.00087 1.90451 A32 1.88964 0.00007 0.00039 -0.00237 -0.00197 1.88766 A33 1.92599 -0.00003 -0.00030 0.00051 0.00021 1.92620 A34 1.93216 0.00005 0.00033 -0.00001 0.00032 1.93249 A35 1.93108 0.00001 -0.00012 -0.00019 -0.00031 1.93077 A36 1.89381 -0.00002 0.00010 -0.00008 0.00001 1.89382 A37 1.89077 0.00000 -0.00018 0.00037 0.00019 1.89096 A38 1.88885 -0.00001 0.00018 -0.00062 -0.00044 1.88841 A39 1.98727 0.00015 0.00011 -0.00021 -0.00012 1.98715 A40 2.14225 0.00010 0.00032 -0.00433 -0.00404 2.13821 A41 2.15365 -0.00025 -0.00046 0.00462 0.00413 2.15778 A42 1.93188 0.00005 0.00005 0.00059 0.00064 1.93252 A43 2.10175 -0.00001 0.00017 -0.00002 0.00015 2.10190 A44 2.24938 -0.00005 -0.00021 -0.00053 -0.00074 2.24864 A45 1.99166 -0.00005 0.00004 -0.00068 -0.00063 1.99103 A46 2.08794 0.00005 -0.00004 0.00092 0.00088 2.08882 A47 2.20355 -0.00000 0.00000 -0.00027 -0.00027 2.20328 A48 2.11606 0.00001 0.00003 -0.00009 -0.00006 2.11600 A49 2.09631 0.00005 0.00007 0.00047 0.00054 2.09685 A50 2.07082 -0.00006 -0.00010 -0.00039 -0.00049 2.07033 A51 2.11113 0.00006 0.00010 0.00011 0.00021 2.11135 A52 2.09722 -0.00007 -0.00036 0.00020 -0.00016 2.09706 A53 2.07478 0.00002 0.00025 -0.00031 -0.00006 2.07473 A54 2.09215 0.00007 0.00013 0.00032 0.00045 2.09259 A55 2.10021 0.00003 0.00023 -0.00011 0.00012 2.10033 A56 2.09082 -0.00009 -0.00036 -0.00020 -0.00057 2.09025 A57 2.09620 0.00002 0.00005 0.00047 0.00051 2.09671 A58 2.09767 0.00015 0.00030 0.00002 0.00032 2.09799 A59 2.08932 -0.00017 -0.00034 -0.00049 -0.00084 2.08848 A60 2.09238 0.00011 0.00029 0.00021 0.00050 2.09288 A61 2.09057 -0.00011 -0.00045 0.00006 -0.00039 2.09018 A62 2.10024 -0.00001 0.00015 -0.00026 -0.00011 2.10012 A63 2.11057 -0.00001 -0.00008 0.00024 0.00016 2.11073 A64 2.08026 -0.00006 -0.00042 0.00060 0.00018 2.08044 A65 2.09235 0.00007 0.00051 -0.00086 -0.00035 2.09200 A66 2.10554 0.00006 0.00021 -0.00051 -0.00029 2.10524 A67 2.13567 -0.00009 -0.00026 0.00030 0.00004 2.13571 A68 2.04169 0.00003 0.00007 0.00014 0.00021 2.04190 A69 2.09249 -0.00002 0.00013 -0.00063 -0.00050 2.09200 A70 2.08976 0.00000 -0.00024 0.00062 0.00039 2.09014 A71 2.10093 0.00002 0.00010 0.00000 0.00010 2.10103 A72 2.06946 0.00000 0.00037 -0.00094 -0.00057 2.06889 A73 2.07493 -0.00004 0.00002 -0.00047 -0.00045 2.07448 A74 2.13879 0.00004 -0.00040 0.00141 0.00102 2.13981 A75 2.06212 -0.00001 0.00029 -0.00094 -0.00065 2.06147 A76 2.10062 0.00000 -0.00049 0.00132 0.00083 2.10145 A77 2.12043 0.00001 0.00020 -0.00038 -0.00017 2.12026 A78 2.07982 0.00001 -0.00008 0.00041 0.00033 2.08015 A79 2.12035 0.00000 0.00025 -0.00066 -0.00041 2.11994 A80 2.08300 -0.00001 -0.00016 0.00025 0.00008 2.08308 A81 2.07726 0.00001 0.00013 0.00032 0.00045 2.07771 A82 2.05413 0.00002 -0.00005 0.00009 0.00004 2.05417 A83 2.15142 -0.00004 -0.00002 -0.00038 -0.00040 2.15102 A84 3.13893 0.00019 0.00136 -0.00316 -0.00180 3.13714 A85 3.14632 -0.00028 -0.00507 -0.00122 -0.00629 3.14003 D1 0.00057 -0.00006 -0.00080 0.00102 0.00021 0.00078 D2 -3.13636 -0.00000 0.00255 -0.01580 -0.01322 3.13361 D3 0.00338 0.00007 0.00078 -0.00045 0.00033 0.00370 D4 -3.11972 -0.00000 0.00084 -0.00285 -0.00201 -3.12173 D5 1.23808 -0.00014 -0.00552 -0.01309 -0.01860 1.21947 D6 -0.85996 -0.00001 -0.00658 -0.00935 -0.01593 -0.87589 D7 -2.95488 0.00012 -0.00618 -0.01097 -0.01715 -2.97203 D8 0.00749 0.00009 0.00141 0.00473 0.00615 0.01364 D9 3.05025 -0.00001 0.00074 -0.02116 -0.02041 3.02984 D10 -0.00976 -0.00008 -0.00119 -0.00540 -0.00659 -0.01635 D11 -3.13377 -0.00011 -0.00230 -0.00278 -0.00509 -3.13886 D12 -3.04443 0.00010 -0.00034 0.02263 0.02231 -3.02212 D13 0.11474 0.00007 -0.00145 0.02525 0.02381 0.13855 D14 -1.36142 0.00023 0.00003 0.02164 0.02166 -1.33976 D15 2.78619 0.00013 0.00088 0.02069 0.02156 2.80775 D16 0.74848 0.00006 -0.00008 0.02244 0.02236 0.77084 D17 1.66177 0.00006 -0.00087 -0.00935 -0.01021 1.65157 D18 -0.47380 -0.00004 -0.00002 -0.01030 -0.01031 -0.48411 D19 -2.51151 -0.00011 -0.00098 -0.00854 -0.00951 -2.52103 D20 -0.00317 -0.00006 -0.00126 -0.00278 -0.00404 -0.00721 D21 3.12797 -0.00002 -0.00026 -0.00275 -0.00302 3.12495 D22 -0.00237 0.00001 0.00059 -0.00028 0.00031 -0.00206 D23 -3.13329 -0.00003 -0.00043 -0.00031 -0.00074 -3.13403 D24 0.00714 0.00004 0.00038 0.00338 0.00376 0.01090 D25 3.13014 0.00008 0.00155 0.00067 0.00223 3.13237 D26 -0.00437 0.00003 0.00059 -0.00128 -0.00069 -0.00506 D27 3.13253 -0.00003 -0.00278 0.01563 0.01288 -3.13778 D28 0.00712 0.00003 0.00003 0.00093 0.00096 0.00808 D29 3.14151 0.00003 0.00086 -0.00252 -0.00166 3.13985 D30 1.22477 -0.00012 -0.00438 -0.00180 -0.00617 1.21860 D31 -2.94633 -0.00014 -0.00427 -0.00280 -0.00708 -2.95341 D32 -0.82754 -0.00020 -0.00426 -0.00318 -0.00744 -0.83498 D33 -2.95497 0.00003 -0.00474 -0.00084 -0.00558 -2.96055 D34 -0.84289 0.00001 -0.00463 -0.00185 -0.00649 -0.84938 D35 1.27590 -0.00005 -0.00462 -0.00223 -0.00685 1.26906 D36 -0.87484 0.00008 -0.00378 -0.00256 -0.00635 -0.88119 D37 1.23724 0.00006 -0.00368 -0.00357 -0.00725 1.22999 D38 -2.92715 -0.00000 -0.00367 -0.00394 -0.00761 -2.93476 D39 -0.98853 -0.00013 0.00017 -0.00993 -0.00976 -0.99828 D40 1.15051 -0.00013 -0.00009 -0.00773 -0.00782 1.14269 D41 -3.07486 -0.00016 -0.00009 -0.00909 -0.00917 -3.08404 D42 -3.09618 0.00020 0.00025 -0.00913 -0.00888 -3.10506 D43 -0.95715 0.00020 -0.00001 -0.00693 -0.00694 -0.96409 D44 1.10067 0.00016 -0.00001 -0.00829 -0.00830 1.09237 D45 1.06853 -0.00008 0.00029 -0.00891 -0.00862 1.05991 D46 -3.07562 -0.00008 0.00003 -0.00671 -0.00668 -3.08230 D47 -1.01780 -0.00011 0.00003 -0.00806 -0.00804 -1.02584 D48 0.01721 0.00008 -0.00361 -0.00473 -0.00834 0.00887 D49 -3.09766 0.00002 -0.00466 -0.00178 -0.00644 -3.10410 D50 2.10225 -0.00010 -0.00434 -0.00279 -0.00713 2.09512 D51 -1.01263 -0.00016 -0.00538 0.00016 -0.00522 -1.01785 D52 -2.07683 -0.00003 -0.00330 -0.00609 -0.00939 -2.08622 D53 1.09148 -0.00009 -0.00435 -0.00314 -0.00749 1.08399 D54 1.01568 -0.00004 0.00211 0.00881 0.01091 1.02660 D55 3.11253 -0.00005 0.00225 0.00903 0.01128 3.12381 D56 -1.07667 -0.00003 0.00261 0.00813 0.01074 -1.06593 D57 -1.12157 0.00009 0.00340 0.00261 0.00601 -1.11556 D58 0.97528 0.00009 0.00354 0.00284 0.00638 0.98166 D59 3.06926 0.00011 0.00390 0.00194 0.00584 3.07510 D60 3.08710 0.00000 0.00214 0.00782 0.00997 3.09707 D61 -1.09923 -0.00001 0.00228 0.00805 0.01033 -1.08890 D62 0.99475 0.00002 0.00265 0.00715 0.00979 1.00454 D63 2.22935 0.00003 -0.00213 0.05963 0.05750 2.28685 D64 -0.90713 0.00009 0.00154 0.04123 0.04277 -0.86437 D65 -1.90689 0.00009 -0.00329 0.06510 0.06181 -1.84508 D66 1.23981 0.00015 0.00038 0.04670 0.04707 1.28688 D67 0.17719 0.00012 -0.00198 0.06055 0.05857 0.23575 D68 -2.95930 0.00018 0.00169 0.04214 0.04383 -2.91547 D69 -0.00660 -0.00007 -0.00063 -0.00015 -0.00079 -0.00739 D70 -3.14043 -0.00007 -0.00153 0.00356 0.00203 -3.13840 D71 3.11450 0.00001 -0.00070 0.00251 0.00181 3.11632 D72 -0.01933 0.00001 -0.00160 0.00622 0.00462 -0.01470 D73 3.01310 -0.00002 -0.00052 -0.00477 -0.00529 3.00782 D74 -0.12890 -0.00001 0.00026 -0.00823 -0.00796 -0.13686 D75 -0.13664 -0.00002 0.00043 -0.00868 -0.00825 -0.14489 D76 3.00455 -0.00001 0.00121 -0.01213 -0.01093 2.99362 D77 3.13671 0.00002 0.00107 -0.00405 -0.00297 3.13374 D78 -0.01570 0.00001 0.00085 -0.00366 -0.00281 -0.01851 D79 -0.00448 0.00001 0.00031 -0.00064 -0.00034 -0.00481 D80 3.12630 0.00000 0.00008 -0.00025 -0.00018 3.12612 D81 -3.13820 -0.00002 -0.00128 0.00495 0.00368 -3.13452 D82 -0.00276 -0.00001 -0.00082 0.00311 0.00229 -0.00047 D83 0.00299 -0.00001 -0.00052 0.00159 0.00107 0.00406 D84 3.13844 -0.00000 -0.00006 -0.00026 -0.00031 3.13812 D85 0.00291 -0.00001 0.00004 -0.00072 -0.00069 0.00222 D86 3.13946 -0.00001 -0.00011 0.00005 -0.00006 3.13940 D87 -3.12800 -0.00000 0.00026 -0.00111 -0.00084 -3.12884 D88 0.00855 0.00000 0.00012 -0.00034 -0.00022 0.00833 D89 3.14035 0.00001 -0.00010 0.00089 0.00079 3.14114 D90 0.00020 0.00001 -0.00018 0.00117 0.00099 0.00119 D91 0.00377 0.00001 0.00004 0.00013 0.00017 0.00394 D92 -3.13638 0.00000 -0.00004 0.00040 0.00037 -3.13601 D93 3.14138 -0.00001 -0.00011 0.00004 -0.00006 3.14132 D94 0.00169 -0.00001 -0.00027 0.00097 0.00070 0.00239 D95 -0.00165 -0.00001 -0.00003 -0.00024 -0.00027 -0.00192 D96 -3.14134 -0.00000 -0.00020 0.00069 0.00049 -3.14084 D97 0.00003 0.00001 0.00038 -0.00115 -0.00077 -0.00074 D98 -3.13537 -0.00000 -0.00008 0.00070 0.00062 -3.13475 D99 3.13970 0.00001 0.00055 -0.00209 -0.00154 3.13816 D100 0.00430 -0.00000 0.00009 -0.00024 -0.00015 0.00415 D101 -3.12347 -0.00001 -0.00055 0.00449 0.00394 -3.11953 D102 0.01571 -0.00004 -0.00113 0.00262 0.00148 0.01720 D103 -0.00720 0.00004 0.00043 0.00169 0.00213 -0.00507 D104 3.13198 0.00001 -0.00015 -0.00018 -0.00033 3.13166 D105 0.01110 -0.00012 -0.00215 -0.00521 -0.00736 0.00375 D106 3.12287 0.00002 0.00075 -0.00419 -0.00344 3.11943 D107 -3.10469 -0.00017 -0.00316 -0.00235 -0.00551 -3.11020 D108 0.00707 -0.00003 -0.00026 -0.00133 -0.00159 0.00548 D109 -3.14002 -0.00003 -0.00035 -0.00091 -0.00127 -3.14129 D110 0.00184 -0.00003 -0.00034 -0.00061 -0.00095 0.00090 D111 0.00400 -0.00000 0.00023 0.00097 0.00120 0.00520 D112 -3.13732 0.00001 0.00025 0.00127 0.00152 -3.13580 D113 -3.13723 0.00000 0.00005 -0.00063 -0.00058 -3.13780 D114 -0.00085 0.00002 0.00018 0.00060 0.00078 -0.00007 D115 0.00409 -0.00001 0.00003 -0.00093 -0.00090 0.00319 D116 3.14047 0.00001 0.00016 0.00029 0.00046 3.14093 D117 -0.00432 0.00002 0.00015 0.00131 0.00145 -0.00287 D118 3.13101 0.00005 0.00082 0.00092 0.00174 3.13276 D119 -3.14064 -0.00000 0.00002 0.00006 0.00008 -3.14056 D120 -0.00530 0.00003 0.00069 -0.00033 0.00037 -0.00494 D121 3.11084 0.00014 0.00283 0.00083 0.00366 3.11451 D122 -0.00129 0.00000 -0.00003 -0.00018 -0.00021 -0.00150 D123 -0.02463 0.00011 0.00217 0.00122 0.00338 -0.02124 D124 -3.13676 -0.00003 -0.00069 0.00020 -0.00049 -3.13725 Item Value Threshold Converged? Maximum Force 0.000564 0.000002 NO RMS Force 0.000108 0.000001 NO Maximum Displacement 0.184987 0.000006 NO RMS Displacement 0.037085 0.000004 NO Predicted change in Energy=-3.182664D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.888046 8.116119 6.738615 2 9 0 -1.812656 10.928794 2.987423 3 9 0 2.401090 9.357779 -0.052435 4 8 0 1.184849 8.324836 4.466789 5 7 0 1.089256 11.293612 4.952147 6 7 0 2.379371 11.058673 5.307969 7 7 0 2.213893 12.972514 4.084742 8 7 0 -0.458487 7.312963 6.535153 9 7 0 3.540170 3.944942 12.098308 10 6 0 3.000854 12.097787 4.765430 11 6 0 1.017317 12.424489 4.219168 12 6 0 0.042380 10.330961 5.214910 13 6 0 0.056173 9.135777 4.225557 14 6 0 -1.257687 8.308845 4.414130 15 6 0 -1.277663 7.085516 3.499472 16 6 0 -1.408268 7.888351 5.845986 17 6 0 -2.153750 7.389593 8.104119 18 6 0 -0.857437 7.025291 7.823533 19 6 0 2.792823 4.469930 11.368331 20 6 0 0.077147 6.375479 8.743599 21 6 0 -0.234818 6.211055 10.102726 22 6 0 0.648895 5.587701 10.965738 23 6 0 1.879192 5.111835 10.484328 24 6 0 2.204041 5.273882 9.129028 25 6 0 1.310870 5.898741 8.274635 26 6 0 0.168859 9.633566 2.794722 27 6 0 1.247474 9.255762 1.993372 28 6 0 1.348386 9.740323 0.698314 29 6 0 0.411399 10.601125 0.147689 30 6 0 -0.665862 10.989366 0.937401 31 6 0 -0.764492 10.504208 2.231049 32 1 0 4.068503 12.230083 4.875759 33 1 0 0.082160 12.804982 3.830126 34 1 0 1.028490 7.886410 5.322569 35 1 0 -2.099488 8.960490 4.159718 36 1 0 -2.711348 7.258116 9.020183 37 1 0 -1.176043 6.583246 10.495025 38 1 0 0.398301 5.467945 12.014235 39 1 0 3.153695 4.906264 8.755313 40 1 0 1.560102 6.017890 7.225817 41 1 0 2.003126 8.589130 2.388924 42 1 0 0.525820 10.958740 -0.868857 43 1 0 -1.425654 11.666668 0.564565 44 1 0 -0.910774 10.861630 5.165083 45 1 0 0.173900 9.955957 6.232720 46 1 0 -0.418982 6.442515 3.705857 47 1 0 -2.190333 6.504485 3.650886 48 1 0 -1.236109 7.388639 2.450085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810306 0.000000 3 F 8.696841 5.428120 0.000000 4 O 4.668321 4.237234 4.792661 0.000000 5 N 5.395077 3.523397 5.523966 3.009708 0.000000 6 N 6.200891 4.793214 5.623828 3.099731 1.358750 7 N 7.527111 4.646935 5.497052 4.775542 2.199071 8 N 2.566946 5.243511 7.466912 2.828882 4.554886 9 N 9.351310 12.666301 13.350538 9.108848 10.539333 10 C 7.377417 5.262864 5.574871 4.197883 2.082251 11 C 6.337312 3.429730 5.437474 4.110539 1.349561 12 C 3.976757 2.959774 5.852822 2.426821 1.446268 13 C 4.002947 2.870612 4.883558 1.410576 2.500290 14 C 2.845776 3.034406 5.868315 2.443156 3.834898 15 C 3.761320 3.913975 5.595752 2.921571 5.041889 16 C 1.743103 4.192757 7.173688 2.969336 4.316523 17 C 1.712201 6.230800 9.547235 5.025046 5.974393 18 C 2.547612 6.287905 8.836819 4.138536 5.500276 19 C 8.185429 11.539800 12.428935 8.067043 9.520094 20 C 3.980221 7.578760 9.574186 4.828882 6.291860 21 C 4.688938 8.681831 10.953410 6.184442 7.356224 22 C 6.063945 9.911611 11.776410 7.072164 8.301483 23 C 6.766288 10.181863 11.372062 6.856841 8.333270 24 C 6.302518 9.264513 10.050687 5.664234 7.411223 25 C 4.990693 7.938039 9.082600 4.516803 6.339769 26 C 5.215515 2.375111 3.628390 2.353894 2.873564 27 C 6.396768 3.626509 2.350864 2.643546 3.596140 28 C 7.554510 4.079788 1.348388 4.028864 4.535962 29 C 7.778296 3.621861 2.354746 4.943110 4.901209 30 C 6.844540 2.349765 3.612208 4.793894 4.392174 31 C 5.525449 1.360522 4.068109 3.680777 3.385841 32 H 8.293883 6.312463 5.942852 4.871721 3.123895 33 H 6.266328 2.796526 5.686381 4.657571 2.134810 34 H 4.170995 4.772957 5.739306 0.974180 3.427817 35 H 2.825862 2.308846 6.176995 3.359347 4.029825 36 H 2.443961 7.118688 10.623465 6.087006 6.875953 37 H 4.403552 8.697882 11.477928 6.704221 7.618571 38 H 6.756114 10.779265 12.835362 8.108294 9.180899 39 H 7.132523 9.705878 9.897416 5.827044 7.715192 40 H 4.942262 7.311392 8.052023 3.615944 5.764071 41 H 6.562554 4.515797 2.590257 2.248766 3.836600 42 H 8.809574 4.510018 2.597356 5.986726 5.857789 43 H 7.270755 2.562122 4.511721 5.762804 5.070979 44 H 3.731412 2.357987 6.360228 3.363714 2.057200 45 H 3.607831 3.927439 6.694877 2.607889 2.065688 46 H 4.253804 4.752386 5.529587 2.587358 5.230790 47 H 3.552216 4.489692 6.552637 3.920616 5.948506 48 H 4.652914 3.626822 4.834184 3.287034 5.188107 6 7 8 9 10 6 N 0.000000 7 N 2.277380 0.000000 8 N 4.856929 6.721358 0.000000 9 N 9.902591 12.143859 7.634233 0.000000 10 C 1.326781 1.359335 6.163887 10.978654 0.000000 11 C 2.214979 1.322950 5.802541 11.846871 2.083160 12 C 2.449439 3.601466 3.332000 10.019828 3.475094 13 C 3.204121 4.404105 2.986932 10.053020 4.211427 14 C 4.646364 5.823245 2.475730 10.055331 5.710925 15 C 5.694781 6.869516 3.152482 10.344791 6.710530 16 C 4.968562 6.486197 1.306945 8.895451 6.190905 17 C 6.467595 8.148663 2.311156 7.761437 7.738467 18 C 5.750926 7.666883 1.379071 6.863031 7.068849 19 C 8.961610 11.210699 6.481779 1.169191 10.090876 20 C 6.247886 8.354131 2.458254 5.399455 7.557691 21 C 7.302265 9.377082 3.740562 4.834061 8.579623 22 C 8.058314 10.214343 4.881896 3.512954 9.292834 23 C 7.899984 10.141844 5.089763 2.593342 9.097661 24 C 6.935058 9.204013 4.239704 3.516810 8.138893 25 C 6.047122 8.270968 2.855949 4.838139 7.321115 26 C 3.637816 4.122486 4.446301 11.414153 4.239843 27 C 3.939319 4.372876 5.226141 11.643496 4.340018 28 C 4.904069 4.760678 6.574615 12.974984 4.982943 29 C 5.541729 4.936887 7.236602 14.032508 5.501709 30 C 5.327299 4.704425 6.700282 13.852092 5.415460 31 C 4.433818 4.289463 5.366842 12.606224 4.810448 32 H 2.100517 2.148601 6.886602 11.003995 1.081456 33 H 3.242036 2.153412 6.145873 12.602419 3.145424 34 H 3.447948 5.367108 2.002574 8.231303 4.683622 35 H 5.077502 5.891283 3.324143 10.953661 6.018555 36 H 7.358001 9.015039 3.354663 7.715793 8.611306 37 H 7.718547 9.664686 4.089982 5.636829 8.982477 38 H 8.952926 11.067602 5.844529 3.492556 10.162346 39 H 7.094779 9.368130 4.875363 3.499874 8.225602 40 H 5.455165 7.659020 2.495782 5.653225 6.715238 41 H 3.842008 4.704708 4.987921 10.872126 4.353609 42 H 6.449715 5.607408 8.311433 15.047493 6.258467 43 H 6.111281 5.229071 7.452388 14.741496 6.117770 44 H 3.299136 3.922565 3.830757 10.757374 4.121728 45 H 2.633486 4.227884 2.734373 9.048160 3.838235 46 H 5.630848 7.050991 2.960432 9.609682 6.693285 47 H 6.660987 7.837145 3.460047 10.523729 7.712047 48 H 5.891379 6.764192 4.159111 11.303102 6.744535 11 12 13 14 15 11 C 0.000000 12 C 2.514928 0.000000 13 C 3.426291 1.551605 0.000000 14 C 4.706611 2.533847 1.563843 0.000000 15 C 5.855726 3.901046 2.551448 1.527590 0.000000 16 C 5.395048 2.910151 2.515243 1.499900 2.483492 17 C 7.106243 4.671419 4.793345 3.906913 4.697102 18 C 6.757033 4.306047 4.270159 3.664933 4.344850 19 C 10.841493 8.932033 8.959832 8.916547 9.237375 20 C 7.612156 5.300820 5.294561 4.925849 5.462649 21 C 8.648171 6.398532 6.571133 6.148749 6.742046 22 C 9.612160 7.479198 7.640039 7.345968 7.854948 23 C 9.667986 7.640675 7.660791 7.543751 7.915135 24 C 8.754782 6.750344 6.600878 6.589751 6.862666 25 C 7.688847 5.533132 5.333638 5.225857 5.559777 26 C 3.246256 2.521839 1.519139 2.532273 3.013578 27 C 3.879171 3.603695 2.533031 3.610063 3.654397 28 C 4.439681 4.738581 3.804830 4.758995 4.668042 29 C 4.502081 5.087818 4.347694 5.122784 5.142653 30 C 3.957608 4.385452 3.843058 4.429796 4.709411 31 C 3.288608 3.095882 2.554243 3.135076 3.682349 32 H 3.127081 4.464454 5.108452 6.630046 7.546007 33 H 1.081965 2.835487 3.690543 4.727738 5.888187 34 H 4.670308 2.638150 1.926071 2.496060 3.046876 35 H 4.660182 2.753038 2.163778 1.094530 2.151011 36 H 7.977725 5.612976 5.845787 4.942963 5.706444 37 H 8.849708 6.588591 6.880407 6.321522 7.014297 38 H 10.466124 8.366985 8.615889 8.280979 8.827604 39 H 9.036837 7.186242 6.928355 7.062841 7.211792 40 H 7.097821 4.994978 4.580892 4.592819 4.803996 41 H 4.362521 3.855477 2.731789 3.848756 3.775943 42 H 5.317705 6.135149 5.431098 6.173556 6.110377 43 H 4.460776 5.056179 4.690851 5.111002 5.442658 44 H 2.656091 1.092059 2.190037 2.683466 4.143417 45 H 3.295360 1.092640 2.171465 2.840720 4.221032 46 H 6.173366 4.196440 2.783795 2.165240 1.092418 47 H 6.757101 4.698202 3.507240 2.169812 1.092470 48 H 5.793736 4.235098 2.806205 2.169037 1.093079 16 17 18 19 20 16 C 0.000000 17 C 2.429746 0.000000 18 C 2.226876 1.375454 0.000000 19 C 7.735054 6.606671 5.693844 0.000000 20 C 3.590459 2.532640 1.463634 4.230276 0.000000 21 C 4.723362 3.010928 2.499072 3.714819 1.404132 22 C 5.978024 4.392096 3.769504 2.451106 2.425983 23 C 6.326978 5.207514 4.269693 1.424158 2.806118 24 C 5.537380 4.951466 3.760903 2.451017 2.426056 25 C 4.153383 3.775620 2.484786 3.715998 1.403310 26 C 3.852702 6.214469 5.757197 10.346743 6.783264 27 C 4.874978 7.238241 6.587597 10.638710 7.431774 28 C 6.125966 8.522724 7.937619 11.988023 8.812765 29 C 6.568175 8.955373 8.562424 13.006365 9.584230 30 C 5.853346 8.156838 7.947918 12.777709 9.098172 31 C 4.508317 6.791451 6.586909 11.513337 7.756807 32 H 7.055989 8.518748 7.748813 10.198079 8.072638 33 H 5.518906 7.252086 7.087663 11.560507 8.092018 34 H 2.492339 4.255643 3.248548 7.164946 3.858939 35 H 2.114419 4.246052 4.325648 9.801222 5.694909 36 H 3.488659 1.080452 2.218822 6.601794 2.937900 37 H 4.834335 2.706019 2.726497 4.580466 2.163596 38 H 6.867995 5.049229 4.643726 2.673380 3.409373 39 H 6.178069 5.895757 4.631162 2.673664 3.409380 40 H 3.770116 4.055327 2.686375 4.590883 2.151903 41 H 4.907135 7.168121 6.337459 9.910660 6.999395 42 H 7.632634 10.021637 9.640698 14.035410 10.658654 43 H 6.493796 8.698756 8.634690 13.649540 9.856556 44 H 3.090553 4.715714 4.667730 9.646282 5.822999 45 H 2.632073 3.937805 3.490436 7.957999 4.374208 46 H 2.765733 4.821937 4.181760 8.539338 5.062556 47 H 2.710199 4.540488 4.411216 9.409050 5.576184 48 H 3.436786 5.728016 5.399014 10.212065 6.508414 21 22 23 24 25 21 C 0.000000 22 C 1.383585 0.000000 23 C 2.413077 1.404221 0.000000 24 C 2.788263 2.427028 1.403076 0.000000 25 C 2.414251 2.788727 2.413494 1.384987 0.000000 26 C 8.079819 9.130442 9.083024 7.954385 6.729231 27 C 8.788007 9.711660 9.469294 8.227270 7.122350 28 C 10.168837 11.097457 10.838391 9.579048 8.494692 29 C 10.899224 11.925645 11.795457 10.595165 9.432322 30 C 10.345107 11.466216 11.496368 10.392586 9.146416 31 C 8.981927 10.122475 10.207025 9.151535 7.876698 32 H 9.059164 9.638610 9.323013 8.363925 7.696933 33 H 9.106364 10.165004 10.329193 9.449772 8.304188 34 H 5.220409 6.105204 5.921631 4.764069 3.570050 35 H 6.808505 8.077823 8.404923 7.536941 6.159333 36 H 2.898524 4.226903 5.274780 5.301894 4.310683 37 H 1.085509 2.131451 3.391110 3.873674 3.403442 38 H 2.146373 1.084659 2.158812 3.409219 3.873368 39 H 3.872986 3.409451 2.157802 1.084735 2.147572 40 H 3.396418 3.873290 3.397153 2.142526 1.084588 41 H 8.376537 9.187179 8.811498 7.514002 6.508379 42 H 11.978929 12.996956 12.841835 11.622897 10.479663 43 H 11.052526 12.224647 12.340565 11.286825 10.010131 44 H 6.816531 7.993404 8.314952 7.525812 6.263807 45 H 5.400768 6.458231 6.667061 5.867870 4.682213 46 H 6.403704 7.387621 7.280108 6.136508 4.915466 47 H 6.748065 7.899922 8.074431 7.129863 5.831329 48 H 7.807190 8.905783 8.912800 7.804813 6.529340 26 27 28 29 30 26 C 0.000000 27 C 1.395818 0.000000 28 C 2.407822 1.386419 0.000000 29 C 2.828742 2.432194 1.386402 0.000000 30 C 2.446343 2.789500 2.382114 1.390996 0.000000 31 C 1.395310 2.379730 2.719752 2.394265 1.385147 32 H 5.126386 5.011282 5.572162 6.195366 6.282058 33 H 3.337283 4.162762 4.561108 4.304152 3.496263 34 H 3.190851 3.606471 4.992300 5.876211 5.632838 35 H 2.731601 3.997798 4.947453 5.009253 4.068777 36 H 7.259113 8.308968 9.586256 9.982405 9.134419 37 H 8.390940 9.235469 10.597897 11.212969 10.536714 38 H 10.119509 10.746458 12.132846 12.929216 12.422350 39 H 8.172226 8.262909 9.567784 10.679083 10.616633 40 H 5.885853 6.161171 7.517288 8.510314 8.319535 41 H 2.149431 1.082530 2.147578 3.406590 3.871892 42 H 3.912201 3.407825 2.148763 1.083673 2.164166 43 H 3.413148 3.872928 3.379940 2.164240 1.083988 44 H 2.879645 4.158917 5.129635 5.195213 4.236695 45 H 3.453085 4.428872 5.661764 6.123745 5.460177 46 H 3.370242 3.691076 4.800462 5.535714 5.329085 47 H 4.011229 4.704827 5.631240 5.985304 5.459045 48 H 2.670657 3.140529 3.908802 4.281983 3.946977 31 32 33 34 35 31 C 0.000000 32 H 5.773299 0.000000 33 H 2.927017 4.161104 0.000000 34 H 4.430028 5.320602 5.226402 0.000000 35 H 2.808031 7.017624 4.432644 3.505726 0.000000 36 H 7.773011 9.373531 8.093708 5.296555 5.186191 37 H 9.156233 9.537724 9.204018 5.771698 6.829360 38 H 11.064663 10.495462 10.995986 7.143144 8.951551 39 H 9.447496 8.338233 9.802119 5.018117 8.071690 40 H 7.104821 7.099731 7.731730 2.719620 5.608249 41 H 3.369297 4.868949 4.851864 3.170174 4.483867 42 H 3.388351 6.867862 5.068124 6.930054 6.014300 43 H 2.136731 7.006396 3.772685 6.553760 4.550008 44 H 2.959341 5.171998 2.558250 3.554923 2.457261 45 H 4.146629 4.709662 3.727978 2.416966 3.233664 46 H 4.334949 7.416342 6.383382 2.606485 3.061093 47 H 4.477359 8.570637 6.700196 3.881374 2.509806 48 H 3.158666 7.580395 5.742745 3.691524 2.477698 36 37 38 39 40 36 H 0.000000 37 H 2.233331 0.000000 38 H 4.673220 2.455699 0.000000 39 H 6.324563 4.958377 4.304446 0.000000 40 H 4.796165 4.300446 4.957940 2.472774 0.000000 41 H 8.244481 8.935299 10.245188 7.444341 5.495732 42 H 11.043867 12.295491 14.004969 11.668884 9.539679 43 H 9.622152 11.158742 13.147088 11.565546 9.230152 44 H 5.575767 6.839826 8.815691 8.054567 5.814952 45 H 4.834558 5.600426 7.322467 6.382950 4.291406 46 H 5.844845 6.832697 8.405170 6.373468 4.060442 47 H 5.446905 6.919337 8.815954 7.560960 5.204101 48 H 6.734951 8.085377 9.891074 8.073938 5.701347 41 42 43 44 45 41 H 0.000000 42 H 4.290761 0.000000 43 H 4.955407 2.522719 0.000000 44 H 4.621918 6.203359 4.698718 0.000000 45 H 4.470912 7.180656 6.132951 1.771048 0.000000 46 H 3.494120 6.497457 6.178420 4.679719 4.368160 47 H 4.850092 6.902605 6.062858 4.786938 4.916109 48 H 3.455078 5.183184 4.678958 4.420263 4.784097 46 47 48 46 H 0.000000 47 H 1.773287 0.000000 48 H 1.771951 1.770366 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): 0.2422660 0.0696173 0.0644763 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 3124.2699047310 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-28393.chk" B after Tr= 0.054308 -0.016524 0.011732 Rot= 0.999999 0.000402 0.000594 -0.001279 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2213. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2870 2412. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2907 2747. Error on total polarization charges = 0.00904 SCF Done: E(RM06L) = -1795.28690700 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 0.000041978 0.000113135 -0.000045734 2 9 -0.000047766 0.000204092 0.000205395 3 9 -0.000445061 0.000169743 0.000299787 4 8 -0.000413957 0.000297685 0.000107574 5 7 -0.000344659 -0.000718183 -0.000803218 6 7 -0.000016832 0.000182522 0.000188502 7 7 -0.000175585 -0.000171545 0.000064912 8 7 0.000071301 -0.000027958 0.000018431 9 7 0.000031992 -0.000060711 -0.000176163 10 6 0.000137013 -0.000051117 0.000010346 11 6 0.000095166 0.000451117 0.000000332 12 6 0.000328479 0.000371111 0.000312356 13 6 0.000087054 -0.000363323 0.000278541 14 6 0.000114263 0.000265654 -0.000008899 15 6 -0.000118755 -0.000131683 -0.000163258 16 6 -0.000344483 -0.000157385 0.000127110 17 6 0.000104118 -0.000117062 0.000164771 18 6 -0.000122104 0.000096478 -0.000077510 19 6 -0.000234933 0.000224888 0.000248228 20 6 -0.000102263 -0.000001649 0.000013770 21 6 0.000042967 -0.000032927 0.000143872 22 6 -0.000206092 0.000054715 0.000044536 23 6 0.000352373 -0.000159883 -0.000150318 24 6 -0.000102858 0.000060869 -0.000078069 25 6 0.000222333 -0.000132365 -0.000087618 26 6 0.000167664 0.000100165 -0.000033256 27 6 -0.000100016 0.000088288 0.000172449 28 6 0.000694946 -0.000266068 -0.000535508 29 6 -0.000293403 0.000045548 0.000150488 30 6 0.000060680 0.000019318 -0.000060075 31 6 0.000214622 -0.000123917 -0.000155749 32 1 -0.000001732 -0.000035717 0.000031589 33 1 -0.000031013 -0.000126896 0.000048974 34 1 0.000033652 0.000086715 -0.000269614 35 1 0.000006704 -0.000077263 -0.000050473 36 1 0.000011592 -0.000027928 0.000013693 37 1 0.000007696 0.000018442 -0.000019856 38 1 -0.000010115 0.000003156 0.000033679 39 1 0.000064647 0.000007618 -0.000023390 40 1 -0.000005879 0.000007834 0.000027158 41 1 -0.000023655 0.000004781 0.000041208 42 1 0.000047187 -0.000004032 -0.000019551 43 1 -0.000017700 -0.000002933 0.000028112 44 1 -0.000036197 -0.000012632 -0.000020393 45 1 0.000054153 -0.000066173 -0.000028519 46 1 0.000089709 0.000016434 0.000023637 47 1 0.000100224 0.000023010 0.000013433 48 1 0.000012543 -0.000043971 -0.000005712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000803218 RMS 0.000188749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000570813 RMS 0.000111737 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 9 10 11 12 15 13 18 17 19 20 21 22 DE= -9.19D-06 DEPred=-3.18D-05 R= 2.89D-01 Trust test= 2.89D-01 RLast= 1.55D-01 DXMaxT set to 8.41D-02 ITU= 0 1 0 -1 -1 0 -1 -1 -1 1 1 1 1 1 1 1 0 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00226 0.00291 0.00362 0.00549 0.00715 Eigenvalues --- 0.00937 0.01195 0.01244 0.01552 0.01617 Eigenvalues --- 0.01700 0.01807 0.01851 0.02012 0.02044 Eigenvalues --- 0.02068 0.02120 0.02133 0.02152 0.02174 Eigenvalues --- 0.02177 0.02191 0.02195 0.02208 0.02219 Eigenvalues --- 0.02230 0.02237 0.02240 0.02257 0.02259 Eigenvalues --- 0.02320 0.02333 0.02434 0.02488 0.02579 Eigenvalues --- 0.03417 0.03936 0.04645 0.04822 0.05066 Eigenvalues --- 0.05494 0.05584 0.05623 0.05873 0.06100 Eigenvalues --- 0.07084 0.07961 0.08848 0.09653 0.12532 Eigenvalues --- 0.15284 0.15770 0.15952 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16008 Eigenvalues --- 0.16011 0.16030 0.16093 0.16328 0.16840 Eigenvalues --- 0.18558 0.19249 0.20372 0.22014 0.22401 Eigenvalues --- 0.22568 0.23026 0.23413 0.23456 0.23770 Eigenvalues --- 0.24158 0.24543 0.24681 0.24924 0.25001 Eigenvalues --- 0.25007 0.25169 0.25433 0.25845 0.26388 Eigenvalues --- 0.27202 0.29005 0.29550 0.30088 0.30356 Eigenvalues --- 0.31463 0.33626 0.34363 0.34375 0.34484 Eigenvalues --- 0.34547 0.34651 0.34986 0.35132 0.35250 Eigenvalues --- 0.35396 0.35431 0.35483 0.35526 0.35530 Eigenvalues --- 0.35689 0.35717 0.35949 0.36365 0.37902 Eigenvalues --- 0.38666 0.39879 0.41439 0.41724 0.42282 Eigenvalues --- 0.43049 0.43864 0.44515 0.45178 0.45786 Eigenvalues --- 0.46664 0.46754 0.46854 0.47036 0.47293 Eigenvalues --- 0.47583 0.48007 0.49117 0.50118 0.51669 Eigenvalues --- 0.52243 0.53080 0.53616 0.55256 0.58534 Eigenvalues --- 0.63325 0.66230 1.22063 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 RFO step: Lambda=-2.95410141D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.69515 0.43684 -0.14444 0.01245 Iteration 1 RMS(Cart)= 0.00897813 RMS(Int)= 0.00002444 Iteration 2 RMS(Cart)= 0.00005945 RMS(Int)= 0.00000325 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29399 -0.00001 -0.00037 0.00018 -0.00019 3.29379 R2 3.23559 0.00016 0.00005 0.00043 0.00048 3.23607 R3 2.57101 0.00021 -0.00006 0.00052 0.00046 2.57147 R4 2.54808 -0.00056 -0.00011 -0.00096 -0.00107 2.54702 R5 2.66560 -0.00055 -0.00014 -0.00107 -0.00121 2.66439 R6 1.84093 -0.00028 -0.00003 -0.00051 -0.00053 1.84040 R7 2.56767 0.00003 -0.00014 0.00006 -0.00008 2.56758 R8 2.55030 0.00007 -0.00001 0.00011 0.00010 2.55040 R9 2.73305 -0.00047 0.00009 -0.00094 -0.00086 2.73219 R10 2.50725 -0.00009 -0.00004 -0.00017 -0.00020 2.50705 R11 2.56877 0.00007 0.00021 -0.00006 0.00015 2.56892 R12 2.50001 -0.00011 0.00002 -0.00012 -0.00010 2.49991 R13 2.46977 0.00002 0.00027 -0.00008 0.00019 2.46996 R14 2.60607 -0.00006 -0.00003 -0.00012 -0.00015 2.60591 R15 2.20945 -0.00006 0.00009 -0.00009 0.00000 2.20945 R16 2.04366 -0.00000 -0.00005 0.00002 -0.00003 2.04362 R17 2.04462 -0.00004 -0.00012 -0.00008 -0.00020 2.04442 R18 2.93211 -0.00026 0.00004 -0.00036 -0.00033 2.93178 R19 2.06369 0.00003 -0.00006 -0.00001 -0.00007 2.06363 R20 2.06479 0.00000 -0.00009 0.00007 -0.00003 2.06476 R21 2.95524 0.00004 0.00064 0.00017 0.00081 2.95604 R22 2.87076 0.00001 0.00005 -0.00002 0.00003 2.87078 R23 2.88673 0.00019 -0.00002 0.00042 0.00040 2.88713 R24 2.83440 0.00023 0.00008 0.00041 0.00048 2.83489 R25 2.06836 -0.00004 -0.00025 0.00016 -0.00008 2.06828 R26 2.06437 0.00007 0.00005 0.00002 0.00007 2.06444 R27 2.06447 -0.00010 -0.00017 -0.00011 -0.00028 2.06419 R28 2.06562 -0.00001 -0.00001 -0.00003 -0.00003 2.06559 R29 2.59923 -0.00009 0.00002 -0.00018 -0.00016 2.59907 R30 2.04176 0.00001 -0.00000 0.00001 0.00000 2.04176 R31 2.76587 0.00001 0.00006 0.00006 0.00012 2.76599 R32 2.69127 -0.00016 -0.00028 -0.00014 -0.00042 2.69085 R33 2.65342 0.00006 0.00020 -0.00011 0.00009 2.65351 R34 2.65187 0.00019 0.00032 0.00009 0.00041 2.65229 R35 2.61460 -0.00011 -0.00011 -0.00004 -0.00015 2.61445 R36 2.05132 -0.00001 -0.00012 0.00008 -0.00004 2.05127 R37 2.65359 0.00018 0.00027 0.00013 0.00040 2.65399 R38 2.04971 0.00004 -0.00001 0.00006 0.00004 2.04975 R39 2.65143 0.00007 0.00014 -0.00002 0.00012 2.65155 R40 2.61725 -0.00008 -0.00012 -0.00001 -0.00012 2.61712 R41 2.04985 0.00006 0.00005 0.00007 0.00012 2.04997 R42 2.04957 -0.00003 -0.00001 -0.00009 -0.00010 2.04947 R43 2.63771 -0.00008 0.00001 -0.00017 -0.00015 2.63756 R44 2.63675 -0.00010 -0.00018 -0.00014 -0.00031 2.63644 R45 2.61995 0.00016 0.00005 0.00026 0.00031 2.62026 R46 2.04569 -0.00000 0.00005 -0.00001 0.00004 2.04572 R47 2.61992 0.00014 0.00014 0.00027 0.00041 2.62033 R48 2.62860 -0.00008 -0.00015 -0.00008 -0.00022 2.62838 R49 2.04784 0.00002 0.00003 0.00006 0.00009 2.04793 R50 2.61755 -0.00004 0.00002 -0.00006 -0.00004 2.61751 R51 2.04844 -0.00000 -0.00005 0.00003 -0.00002 2.04842 A1 1.55968 0.00001 0.00017 -0.00015 0.00003 1.55970 A2 1.85515 0.00002 0.00012 0.00055 0.00067 1.85582 A3 1.91530 -0.00000 0.00022 -0.00015 0.00009 1.91539 A4 2.12306 -0.00011 0.00097 -0.00202 -0.00103 2.12203 A5 2.23680 0.00013 -0.00027 0.00246 0.00222 2.23901 A6 1.77445 0.00005 -0.00005 0.00026 0.00021 1.77466 A7 1.77847 0.00011 0.00003 0.00030 0.00034 1.77881 A8 1.95437 0.00003 -0.00014 0.00007 -0.00007 1.95430 A9 2.02368 -0.00008 -0.00003 -0.00028 -0.00031 2.02337 A10 2.11358 -0.00001 -0.00014 0.00004 -0.00010 2.11348 A11 2.14588 0.00009 0.00017 0.00024 0.00041 2.14629 A12 1.93274 -0.00007 -0.00014 -0.00013 -0.00028 1.93246 A13 2.13654 -0.00010 -0.00030 -0.00040 -0.00070 2.13584 A14 2.21372 0.00017 0.00045 0.00055 0.00100 2.21472 A15 1.97190 -0.00057 0.00056 -0.00264 -0.00208 1.96981 A16 1.87554 0.00016 -0.00052 0.00216 0.00165 1.87718 A17 1.88657 0.00023 0.00021 -0.00094 -0.00073 1.88584 A18 1.93155 0.00010 0.00017 0.00060 0.00076 1.93231 A19 1.90554 0.00013 -0.00049 0.00037 -0.00012 1.90541 A20 1.89056 -0.00004 0.00006 0.00055 0.00060 1.89116 A21 1.91868 0.00003 0.00009 -0.00136 -0.00127 1.91741 A22 1.92584 -0.00014 -0.00004 0.00001 -0.00002 1.92582 A23 1.86513 -0.00000 -0.00027 -0.00052 -0.00079 1.86434 A24 1.89965 0.00026 0.00030 0.00206 0.00236 1.90201 A25 1.92711 -0.00031 -0.00002 -0.00028 -0.00030 1.92681 A26 1.92748 0.00016 -0.00007 0.00001 -0.00007 1.92741 A27 1.94147 -0.00018 -0.00047 -0.00110 -0.00157 1.93991 A28 1.92591 0.00005 -0.00074 -0.00060 -0.00134 1.92458 A29 1.87896 0.00009 0.00040 0.00054 0.00095 1.87991 A30 1.92386 0.00003 0.00027 0.00033 0.00060 1.92446 A31 1.90451 0.00003 0.00010 0.00029 0.00039 1.90490 A32 1.88766 -0.00002 0.00048 0.00059 0.00106 1.88873 A33 1.92620 -0.00010 0.00004 -0.00054 -0.00049 1.92571 A34 1.93249 0.00002 -0.00021 0.00036 0.00015 1.93263 A35 1.93077 0.00008 0.00013 0.00016 0.00029 1.93106 A36 1.89382 0.00003 -0.00004 0.00003 -0.00001 1.89381 A37 1.89096 -0.00001 0.00000 -0.00020 -0.00019 1.89076 A38 1.88841 -0.00001 0.00007 0.00019 0.00026 1.88868 A39 1.98715 -0.00004 0.00000 0.00002 0.00002 1.98717 A40 2.13821 0.00027 0.00113 0.00058 0.00171 2.13992 A41 2.15778 -0.00023 -0.00112 -0.00057 -0.00169 2.15609 A42 1.93252 -0.00006 -0.00021 -0.00002 -0.00023 1.93229 A43 2.10190 0.00006 -0.00010 0.00029 0.00019 2.10209 A44 2.24864 0.00001 0.00030 -0.00024 0.00006 2.24869 A45 1.99103 0.00006 0.00018 0.00007 0.00024 1.99127 A46 2.08882 -0.00004 -0.00026 0.00001 -0.00025 2.08858 A47 2.20328 -0.00002 0.00008 -0.00006 0.00002 2.20331 A48 2.11600 -0.00008 0.00001 -0.00017 -0.00016 2.11584 A49 2.09685 0.00003 -0.00019 0.00019 -0.00001 2.09684 A50 2.07033 0.00005 0.00018 -0.00001 0.00017 2.07050 A51 2.11135 -0.00000 -0.00010 0.00007 -0.00003 2.11132 A52 2.09706 -0.00002 0.00017 -0.00040 -0.00023 2.09683 A53 2.07473 0.00002 -0.00007 0.00032 0.00025 2.07498 A54 2.09259 -0.00004 -0.00018 0.00001 -0.00017 2.09243 A55 2.10033 0.00001 -0.00011 0.00015 0.00004 2.10037 A56 2.09025 0.00003 0.00029 -0.00017 0.00013 2.09038 A57 2.09671 -0.00014 -0.00017 -0.00012 -0.00029 2.09643 A58 2.09799 0.00009 -0.00020 0.00023 0.00004 2.09803 A59 2.08848 0.00005 0.00037 -0.00012 0.00025 2.08873 A60 2.09288 -0.00002 -0.00025 0.00012 -0.00013 2.09275 A61 2.09018 0.00002 0.00027 -0.00024 0.00003 2.09021 A62 2.10012 0.00000 -0.00002 0.00012 0.00010 2.10023 A63 2.11073 -0.00004 -0.00002 -0.00007 -0.00009 2.11064 A64 2.08044 0.00002 0.00008 -0.00029 -0.00020 2.08024 A65 2.09200 0.00003 -0.00006 0.00036 0.00030 2.09230 A66 2.10524 0.00000 0.00002 0.00036 0.00038 2.10562 A67 2.13571 -0.00003 0.00008 -0.00050 -0.00042 2.13529 A68 2.04190 0.00003 -0.00009 0.00018 0.00008 2.04199 A69 2.09200 0.00003 0.00010 0.00008 0.00019 2.09218 A70 2.09014 -0.00006 -0.00004 -0.00027 -0.00031 2.08984 A71 2.10103 0.00003 -0.00006 0.00019 0.00012 2.10116 A72 2.06889 0.00010 0.00005 0.00034 0.00039 2.06928 A73 2.07448 0.00006 0.00013 0.00013 0.00025 2.07474 A74 2.13981 -0.00016 -0.00017 -0.00047 -0.00064 2.13917 A75 2.06147 0.00008 0.00010 0.00037 0.00046 2.06194 A76 2.10145 -0.00009 -0.00009 -0.00049 -0.00057 2.10088 A77 2.12026 0.00001 -0.00001 0.00012 0.00011 2.12036 A78 2.08015 -0.00002 -0.00008 -0.00016 -0.00024 2.07991 A79 2.11994 0.00004 0.00004 0.00027 0.00031 2.12025 A80 2.08308 -0.00002 0.00003 -0.00010 -0.00007 2.08301 A81 2.07771 -0.00006 -0.00019 -0.00016 -0.00035 2.07736 A82 2.05417 0.00002 0.00001 0.00020 0.00021 2.05438 A83 2.15102 0.00004 0.00014 0.00000 0.00014 2.15116 A84 3.13714 0.00035 0.00005 0.00187 0.00192 3.13905 A85 3.14003 0.00014 0.00374 0.00079 0.00454 3.14456 D1 0.00078 -0.00002 0.00022 -0.00161 -0.00138 -0.00060 D2 3.13361 0.00004 0.00320 0.00310 0.00631 3.13992 D3 0.00370 0.00004 -0.00038 0.00201 0.00163 0.00533 D4 -3.12173 -0.00001 0.00033 0.00008 0.00040 -3.12132 D5 1.21947 0.00023 0.00744 -0.00229 0.00516 1.22463 D6 -0.87589 -0.00002 0.00704 -0.00399 0.00305 -0.87284 D7 -2.97203 -0.00013 0.00731 -0.00369 0.00362 -2.96841 D8 0.01364 -0.00007 -0.00231 0.00002 -0.00229 0.01135 D9 3.02984 0.00007 0.00577 0.00253 0.00827 3.03811 D10 -0.01635 0.00007 0.00237 -0.00003 0.00234 -0.01401 D11 -3.13886 0.00004 0.00229 -0.00096 0.00134 -3.13752 D12 -3.02212 -0.00006 -0.00648 -0.00231 -0.00881 -3.03093 D13 0.13855 -0.00009 -0.00656 -0.00324 -0.00981 0.12874 D14 -1.33976 -0.00014 -0.00561 -0.00306 -0.00867 -1.34843 D15 2.80775 -0.00002 -0.00582 -0.00364 -0.00945 2.79830 D16 0.77084 -0.00018 -0.00572 -0.00493 -0.01065 0.76019 D17 1.65157 0.00001 0.00413 -0.00035 0.00377 1.65534 D18 -0.48411 0.00013 0.00392 -0.00093 0.00299 -0.48112 D19 -2.52103 -0.00003 0.00402 -0.00222 0.00180 -2.51923 D20 -0.00721 0.00005 0.00163 -0.00000 0.00162 -0.00559 D21 3.12495 0.00001 0.00099 0.00003 0.00102 3.12597 D22 -0.00206 -0.00001 -0.00029 -0.00001 -0.00030 -0.00236 D23 -3.13403 0.00003 0.00037 -0.00005 0.00032 -3.13371 D24 0.01090 -0.00004 -0.00125 0.00002 -0.00123 0.00967 D25 3.13237 -0.00001 -0.00119 0.00100 -0.00020 3.13217 D26 -0.00506 -0.00000 0.00000 0.00073 0.00073 -0.00433 D27 -3.13778 -0.00007 -0.00302 -0.00405 -0.00706 3.13835 D28 0.00808 0.00004 -0.00031 0.00088 0.00057 0.00865 D29 3.13985 0.00008 0.00022 0.00264 0.00286 -3.14047 D30 1.21860 0.00002 0.00441 -0.00107 0.00334 1.22194 D31 -2.95341 0.00002 0.00461 -0.00059 0.00402 -2.94939 D32 -0.83498 0.00019 0.00470 0.00057 0.00527 -0.82971 D33 -2.96055 -0.00009 0.00425 0.00033 0.00457 -2.95598 D34 -0.84938 -0.00008 0.00445 0.00080 0.00525 -0.84413 D35 1.26906 0.00009 0.00454 0.00196 0.00650 1.27555 D36 -0.88119 0.00001 0.00412 0.00159 0.00571 -0.87548 D37 1.22999 0.00001 0.00432 0.00206 0.00638 1.23637 D38 -2.93476 0.00018 0.00440 0.00322 0.00763 -2.92714 D39 -0.99828 0.00008 0.00304 0.00227 0.00530 -0.99298 D40 1.14269 0.00003 0.00254 0.00152 0.00406 1.14675 D41 -3.08404 0.00009 0.00294 0.00221 0.00515 -3.07889 D42 -3.10506 -0.00003 0.00275 0.00263 0.00538 -3.09968 D43 -0.96409 -0.00008 0.00226 0.00188 0.00414 -0.95996 D44 1.09237 -0.00002 0.00265 0.00257 0.00523 1.09760 D45 1.05991 0.00009 0.00263 0.00164 0.00427 1.06419 D46 -3.08230 0.00004 0.00213 0.00089 0.00303 -3.07927 D47 -1.02584 0.00009 0.00253 0.00159 0.00412 -1.02172 D48 0.00887 0.00012 0.00388 0.00460 0.00848 0.01735 D49 -3.10410 0.00016 0.00362 0.00284 0.00646 -3.09764 D50 2.09512 -0.00002 0.00382 0.00250 0.00631 2.10143 D51 -1.01785 0.00002 0.00356 0.00073 0.00429 -1.01356 D52 -2.08622 0.00020 0.00413 0.00490 0.00902 -2.07720 D53 1.08399 0.00024 0.00387 0.00314 0.00700 1.09100 D54 1.02660 -0.00004 -0.00400 0.00009 -0.00391 1.02269 D55 3.12381 -0.00006 -0.00415 0.00001 -0.00415 3.11967 D56 -1.06593 -0.00001 -0.00411 0.00058 -0.00353 -1.06947 D57 -1.11556 -0.00000 -0.00292 0.00137 -0.00155 -1.11710 D58 0.98166 -0.00002 -0.00307 0.00129 -0.00178 0.97987 D59 3.07510 0.00003 -0.00303 0.00186 -0.00117 3.07393 D60 3.09707 -0.00001 -0.00372 0.00028 -0.00344 3.09363 D61 -1.08890 -0.00003 -0.00388 0.00019 -0.00368 -1.09258 D62 1.00454 0.00002 -0.00384 0.00077 -0.00307 1.00147 D63 2.28685 0.00008 -0.01696 0.00081 -0.01615 2.27070 D64 -0.86437 0.00015 -0.01369 0.00599 -0.00770 -0.87207 D65 -1.84508 -0.00010 -0.01788 -0.00076 -0.01864 -1.86372 D66 1.28688 -0.00002 -0.01461 0.00442 -0.01019 1.27670 D67 0.23575 -0.00005 -0.01731 0.00014 -0.01717 0.21859 D68 -2.91547 0.00002 -0.01404 0.00532 -0.00872 -2.92418 D69 -0.00739 -0.00005 0.00047 -0.00207 -0.00160 -0.00899 D70 -3.13840 -0.00010 -0.00009 -0.00397 -0.00406 3.14072 D71 3.11632 0.00000 -0.00032 0.00007 -0.00025 3.11607 D72 -0.01470 -0.00004 -0.00088 -0.00183 -0.00271 -0.01741 D73 3.00782 -0.00005 0.00179 -0.00248 -0.00068 3.00713 D74 -0.13686 0.00000 0.00234 -0.00030 0.00204 -0.13482 D75 -0.14489 -0.00000 0.00239 -0.00048 0.00191 -0.14298 D76 2.99362 0.00005 0.00293 0.00170 0.00463 2.99825 D77 3.13374 0.00006 0.00054 0.00267 0.00321 3.13695 D78 -0.01851 0.00004 0.00056 0.00191 0.00247 -0.01604 D79 -0.00481 0.00001 -0.00000 0.00053 0.00053 -0.00429 D80 3.12612 -0.00002 0.00002 -0.00024 -0.00021 3.12591 D81 -3.13452 -0.00007 -0.00068 -0.00311 -0.00379 -3.13832 D82 -0.00047 -0.00003 -0.00042 -0.00182 -0.00224 -0.00270 D83 0.00406 -0.00002 -0.00015 -0.00099 -0.00114 0.00293 D84 3.13812 0.00002 0.00012 0.00030 0.00042 3.13854 D85 0.00222 0.00002 0.00020 0.00032 0.00052 0.00274 D86 3.13940 -0.00001 0.00006 -0.00049 -0.00043 3.13897 D87 -3.12884 0.00004 0.00017 0.00108 0.00125 -3.12759 D88 0.00833 0.00001 0.00003 0.00028 0.00030 0.00864 D89 3.14114 -0.00003 -0.00021 -0.00078 -0.00099 3.14015 D90 0.00119 -0.00002 -0.00024 -0.00073 -0.00097 0.00022 D91 0.00394 0.00000 -0.00007 0.00002 -0.00004 0.00389 D92 -3.13601 0.00001 -0.00010 0.00007 -0.00003 -3.13604 D93 3.14132 0.00001 0.00006 0.00032 0.00038 -3.14149 D94 0.00239 -0.00001 -0.00011 -0.00034 -0.00045 0.00194 D95 -0.00192 0.00001 0.00009 0.00027 0.00037 -0.00155 D96 -3.14084 -0.00001 -0.00008 -0.00039 -0.00047 -3.14131 D97 -0.00074 0.00001 0.00010 0.00059 0.00069 -0.00005 D98 -3.13475 -0.00003 -0.00016 -0.00070 -0.00087 -3.13562 D99 3.13816 0.00004 0.00028 0.00126 0.00153 3.13970 D100 0.00415 -0.00001 0.00001 -0.00004 -0.00003 0.00413 D101 -3.11953 -0.00004 -0.00106 -0.00171 -0.00278 -3.12231 D102 0.01720 0.00000 -0.00012 -0.00159 -0.00171 0.01548 D103 -0.00507 -0.00007 -0.00081 -0.00006 -0.00087 -0.00594 D104 3.13166 -0.00003 0.00013 0.00007 0.00019 3.13185 D105 0.00375 0.00012 0.00305 -0.00051 0.00254 0.00628 D106 3.11943 0.00002 0.00085 0.00162 0.00247 3.12190 D107 -3.11020 0.00015 0.00280 -0.00222 0.00058 -3.10962 D108 0.00548 0.00005 0.00060 -0.00008 0.00051 0.00599 D109 -3.14129 0.00003 0.00051 -0.00029 0.00023 -3.14106 D110 0.00090 0.00004 0.00040 -0.00009 0.00032 0.00121 D111 0.00520 -0.00001 -0.00044 -0.00041 -0.00084 0.00436 D112 -3.13580 -0.00001 -0.00054 -0.00021 -0.00075 -3.13655 D113 -3.13780 0.00003 0.00017 0.00056 0.00073 -3.13708 D114 -0.00007 -0.00001 -0.00030 0.00009 -0.00021 -0.00027 D115 0.00319 0.00003 0.00028 0.00036 0.00064 0.00383 D116 3.14093 -0.00002 -0.00019 -0.00011 -0.00030 3.14063 D117 -0.00287 -0.00005 -0.00050 -0.00048 -0.00099 -0.00385 D118 3.13276 -0.00006 -0.00083 0.00033 -0.00051 3.13225 D119 -3.14056 0.00000 -0.00003 -0.00001 -0.00004 -3.14060 D120 -0.00494 -0.00001 -0.00036 0.00080 0.00044 -0.00450 D121 3.11451 -0.00009 -0.00211 0.00246 0.00035 3.11486 D122 -0.00150 0.00001 0.00007 0.00036 0.00043 -0.00108 D123 -0.02124 -0.00008 -0.00179 0.00167 -0.00012 -0.02136 D124 -3.13725 0.00002 0.00039 -0.00043 -0.00004 -3.13730 Item Value Threshold Converged? Maximum Force 0.000571 0.000002 NO RMS Force 0.000112 0.000001 NO Maximum Displacement 0.036035 0.000006 NO RMS Displacement 0.008979 0.000004 NO Predicted change in Energy=-1.475744D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.885113 8.128581 6.739696 2 9 0 -1.803432 10.940537 2.995844 3 9 0 2.393830 9.349640 -0.056327 4 8 0 1.183796 8.322463 4.465411 5 7 0 1.086111 11.288752 4.951514 6 7 0 2.375802 11.057711 5.311235 7 7 0 2.207111 12.975160 4.094569 8 7 0 -0.463798 7.302675 6.529110 9 7 0 3.543321 3.952658 12.095462 10 6 0 2.995436 12.100515 4.773942 11 6 0 1.011942 12.422966 4.223839 12 6 0 0.041551 10.325145 5.217471 13 6 0 0.054955 9.132424 4.225414 14 6 0 -1.258469 8.302959 4.409393 15 6 0 -1.270100 7.079052 3.495011 16 6 0 -1.411714 7.883113 5.841425 17 6 0 -2.151651 7.400158 8.104957 18 6 0 -0.859607 7.024269 7.820404 19 6 0 2.794944 4.478481 11.367142 20 6 0 0.074852 6.373839 8.740264 21 6 0 -0.232553 6.219209 10.101628 22 6 0 0.652385 5.598676 10.965290 23 6 0 1.879751 5.116360 10.482199 24 6 0 2.199878 5.268074 9.124515 25 6 0 1.305162 5.889574 8.269395 26 6 0 0.169654 9.633906 2.796013 27 6 0 1.244465 9.251316 1.991969 28 6 0 1.345457 9.736811 0.697092 29 6 0 0.411656 10.603696 0.150061 30 6 0 -0.661128 10.997633 0.942831 31 6 0 -0.759589 10.510947 2.235895 32 1 0 4.062326 12.235763 4.887805 33 1 0 0.076160 12.801233 3.834423 34 1 0 1.026136 7.878620 5.317833 35 1 0 -2.101063 8.951966 4.151086 36 1 0 -2.706342 7.277185 9.023965 37 1 0 -1.170863 6.597612 10.494907 38 1 0 0.405570 5.486829 12.015580 39 1 0 3.147416 4.895808 8.749847 40 1 0 1.550637 6.001655 7.218970 41 1 0 1.996696 8.579364 2.385086 42 1 0 0.526092 10.962070 -0.866267 43 1 0 -1.417783 11.680043 0.572971 44 1 0 -0.913080 10.853579 5.173267 45 1 0 0.179429 9.948181 6.233698 46 1 0 -0.408189 6.441065 3.703680 47 1 0 -2.179646 6.493022 3.644905 48 1 0 -1.227763 7.381709 2.445539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.805576 0.000000 3 F 8.691615 5.428049 0.000000 4 O 4.665403 4.235265 4.792222 0.000000 5 N 5.380976 3.506473 5.527093 3.007442 0.000000 6 N 6.188500 4.779201 5.632811 3.101271 1.358706 7 N 7.511110 4.629400 5.514454 4.778314 2.198856 8 N 2.566951 5.245248 7.464857 2.830793 4.558491 9 N 9.351327 12.657854 13.345963 9.103858 10.530534 10 C 7.363512 5.247505 5.591131 4.201298 2.082310 11 C 6.321260 3.410557 5.447456 4.111206 1.349612 12 C 3.963259 2.952675 5.856430 2.425088 1.445814 13 C 3.996664 2.869620 4.883731 1.409935 2.498050 14 C 2.847226 3.041697 5.863232 2.442985 3.834828 15 C 3.773296 3.929972 5.584976 2.917079 5.039316 16 C 1.743001 4.195070 7.170519 2.970373 4.316184 17 C 1.712456 6.225639 9.542979 5.022166 5.962254 18 C 2.547570 6.285248 8.833748 4.137243 5.495650 19 C 8.185324 11.531776 12.425165 8.062623 9.511056 20 C 3.980300 7.575028 9.571472 4.827138 6.287579 21 C 4.688749 8.674720 10.949043 6.180345 7.345939 22 C 6.063824 9.903463 11.771933 7.067520 8.290391 23 C 6.766368 10.175087 11.368618 6.853115 8.325669 24 C 6.302936 9.260882 10.049113 5.662947 7.409655 25 C 4.991146 7.936368 9.081570 4.517076 6.340934 26 C 5.210590 2.374929 3.628170 2.352713 2.867854 27 C 6.391781 3.626418 2.350793 2.642794 3.596543 28 C 7.549649 4.080285 1.347823 4.028243 4.536065 29 C 7.772913 3.621956 2.354627 4.941909 4.896748 30 C 6.839680 2.350103 3.612059 4.792583 4.382594 31 C 5.520666 1.360765 4.067797 3.679260 3.374341 32 H 8.280420 6.297956 5.963056 4.876297 3.123899 33 H 6.248474 2.774576 5.694123 4.656649 2.134359 34 H 4.169179 4.772151 5.737254 0.973897 3.430275 35 H 2.827296 2.318962 6.169647 3.359371 4.032286 36 H 2.444324 7.111514 10.618782 6.083272 6.860046 37 H 4.402741 8.688906 11.472107 6.698832 7.604600 38 H 6.755915 10.769320 12.829865 8.102562 9.166596 39 H 7.133228 9.703514 9.897131 5.827019 7.716608 40 H 4.942610 7.312805 8.052945 3.619780 5.771528 41 H 6.557279 4.515434 2.590664 2.248234 3.841419 42 H 8.804298 4.510327 2.596995 5.985557 5.853795 43 H 7.265978 2.562403 4.511673 5.761306 5.059073 44 H 3.710556 2.354030 6.367586 3.362216 2.057988 45 H 3.599778 3.924309 6.695241 2.603566 2.064752 46 H 4.266176 4.763715 5.518041 2.579595 5.223992 47 H 3.570780 4.510344 6.540341 3.915715 5.947387 48 H 4.663091 3.646847 4.821621 3.283370 5.186416 6 7 8 9 10 6 N 0.000000 7 N 2.277135 0.000000 8 N 4.862802 6.725907 0.000000 9 N 9.892958 12.132819 7.633078 0.000000 10 C 1.326676 1.359415 6.169780 10.967790 0.000000 11 C 2.215054 1.322897 5.805985 11.837079 2.083467 12 C 2.448300 3.601825 3.333331 10.008883 3.474780 13 C 3.205006 4.406304 2.987324 10.046707 4.213890 14 C 4.648645 5.825703 2.474928 10.052759 5.714020 15 C 5.693944 6.871285 3.147363 10.339784 6.711598 16 C 4.970357 6.486628 1.307044 8.894595 6.192654 17 C 6.456037 8.134044 2.311200 7.761577 7.725382 18 C 5.747387 7.661574 1.378991 6.862702 7.064741 19 C 8.951869 11.199528 6.480897 1.169191 10.079975 20 C 6.244299 8.349039 2.458065 5.399050 7.553565 21 C 7.291261 9.363739 3.740355 4.834237 8.567025 22 C 8.046090 10.199828 4.881513 3.513427 9.278825 23 C 7.892059 10.132607 5.089117 2.593122 9.088860 24 C 6.934836 9.203238 4.239210 3.515918 8.138959 25 C 6.050341 8.273344 2.855638 4.837332 7.324685 26 C 3.636021 4.123282 4.446562 11.407802 4.240448 27 C 3.944681 4.383449 5.225037 11.637915 4.350081 28 C 4.908840 4.772023 6.573497 12.969575 4.993018 29 C 5.540913 4.940308 7.235705 14.026269 5.504240 30 C 5.320668 4.697963 6.700610 13.845225 5.409642 31 C 4.425759 4.281159 5.367700 12.599097 4.802980 32 H 2.100348 2.148897 6.893115 10.992248 1.081440 33 H 3.241788 2.153805 6.147115 12.592189 3.145770 34 H 3.453731 5.372690 2.004697 8.227129 4.690240 35 H 5.081577 5.894883 3.325026 10.952865 6.022924 36 H 7.341998 8.994881 3.354692 7.716532 8.592874 37 H 7.703361 9.646148 4.089572 5.637472 8.964900 38 H 8.936710 11.048216 5.844180 3.493643 10.143450 39 H 7.098485 9.371857 4.874992 3.498487 8.230353 40 H 5.466631 7.669590 2.495297 5.652376 6.727681 41 H 3.853346 4.721190 4.985670 10.866916 4.370654 42 H 6.449194 5.611439 8.310394 15.041341 6.261443 43 H 6.101616 5.217167 7.452988 14.734070 6.107491 44 H 3.298098 3.924320 3.827412 10.742393 4.121991 45 H 2.627936 4.224922 2.738560 9.034508 3.833187 46 H 5.625678 7.048899 2.954407 9.603573 6.690254 47 H 6.660717 7.839894 3.452291 10.517496 7.713635 48 H 5.891595 6.767892 4.155171 11.297905 6.747148 11 12 13 14 15 11 C 0.000000 12 C 2.515913 0.000000 13 C 3.426878 1.551431 0.000000 14 C 4.707829 2.536193 1.564271 0.000000 15 C 5.856306 3.901847 2.550607 1.527802 0.000000 16 C 5.394530 2.909435 2.514635 1.500157 2.484397 17 C 7.092250 4.658676 4.787559 3.907688 4.704450 18 C 6.751585 4.299201 4.266696 3.664579 4.345174 19 C 10.831469 8.920937 8.953826 8.914430 9.233526 20 C 7.607113 5.293770 5.290941 4.925007 5.460669 21 C 8.636190 6.386614 6.565012 6.147850 6.742643 22 C 9.599342 7.466596 7.633494 7.344678 7.854460 23 C 9.659537 7.630713 7.655456 7.542003 7.911670 24 C 8.753302 6.745172 6.598112 6.588100 6.856509 25 C 7.690105 5.530393 5.332249 5.224581 5.553520 26 C 3.244532 2.521443 1.519153 2.532577 3.014758 27 C 3.885186 3.606102 2.533247 3.606660 3.647040 28 C 4.445741 4.741322 3.805225 4.755790 4.661885 29 C 4.501750 5.088537 4.347456 5.120997 5.141994 30 C 3.949146 4.383896 3.842803 4.431155 4.715903 31 C 3.278119 3.092918 2.553820 3.138182 3.691056 32 H 3.127417 4.463830 5.111604 6.633753 7.547603 33 H 1.081859 2.836376 3.689645 4.727186 5.888206 34 H 4.674195 2.639122 1.925771 2.494944 3.038863 35 H 4.663039 2.759273 2.164834 1.094485 2.151451 36 H 7.959014 5.597354 5.838901 4.943969 5.715889 37 H 8.833215 6.573871 6.872732 6.320551 7.017135 38 H 10.449349 8.352011 8.608134 8.279715 8.828541 39 H 9.038977 7.183438 6.926956 7.061164 7.203770 40 H 7.105929 4.997590 4.582593 4.591383 4.794290 41 H 4.373103 3.859113 2.731857 3.843217 3.762290 42 H 5.317842 6.136148 5.430910 6.171557 6.109408 43 H 4.447958 5.053393 4.690379 5.113532 5.452453 44 H 2.658966 1.092024 2.190409 2.684857 4.146210 45 H 3.295022 1.092625 2.171211 2.846470 4.222966 46 H 6.170128 4.192839 2.780310 2.165099 1.092456 47 H 6.759115 4.700196 3.506690 2.169996 1.092325 48 H 5.795939 4.237756 2.806836 2.169416 1.093062 16 17 18 19 20 16 C 0.000000 17 C 2.429883 0.000000 18 C 2.226835 1.375370 0.000000 19 C 7.734406 6.606576 5.693516 0.000000 20 C 3.590412 2.532639 1.463699 4.229866 0.000000 21 C 4.723169 3.010693 2.499060 3.714485 1.404179 22 C 5.977721 4.391977 3.769448 2.450894 2.425935 23 C 6.326567 5.207611 4.269584 1.423935 2.805931 24 C 5.537211 4.951877 3.761034 2.450905 2.426129 25 C 4.153391 3.776038 2.485026 3.715732 1.403529 26 C 3.852341 6.209910 5.754484 10.340929 6.780203 27 C 4.872943 7.233880 6.584642 10.633805 7.428819 28 C 6.123916 8.518579 7.934845 11.983364 8.810031 29 C 6.566420 8.950619 8.559356 13.000816 9.581060 30 C 5.853190 8.152272 7.945315 12.771454 9.095114 31 C 4.508950 6.786807 6.584351 11.506738 7.753630 32 H 7.058333 8.505684 7.745013 10.186437 8.068677 33 H 5.516315 7.236865 7.080750 11.549971 8.085708 34 H 2.493448 4.253860 3.247893 7.161269 3.857764 35 H 2.115395 4.247796 4.326792 9.800736 5.695779 36 H 3.488807 1.080453 2.218774 6.602073 2.937952 37 H 4.833779 2.705159 2.726148 4.580299 2.163482 38 H 6.867669 5.049076 4.643693 2.673266 3.409377 39 H 6.178072 5.896420 4.631462 2.673693 3.409592 40 H 3.770018 4.055579 2.686398 4.590827 2.151929 41 H 4.903907 7.163536 6.333993 9.906148 6.996150 42 H 7.630740 10.017005 9.637671 14.030000 10.655558 43 H 6.494099 8.694067 8.632096 13.642715 9.853346 44 H 3.085245 4.696274 4.655514 9.630961 5.810985 45 H 2.636308 3.927846 3.485182 7.944230 4.366891 46 H 2.767041 4.830193 4.182263 8.534661 5.060141 47 H 2.710493 4.551456 4.411295 9.404141 5.573119 48 H 3.437628 5.734364 5.399304 10.208129 6.506625 21 22 23 24 25 21 C 0.000000 22 C 1.383506 0.000000 23 C 2.413077 1.404434 0.000000 24 C 2.788571 2.427444 1.403141 0.000000 25 C 2.414602 2.789012 2.413403 1.384922 0.000000 26 C 8.074276 9.124319 9.078001 7.951870 6.728099 27 C 8.783041 9.706329 9.464959 8.225098 7.121171 28 C 10.164101 11.092358 10.834314 9.577114 8.493682 29 C 10.893687 11.919620 11.790642 10.592801 9.431060 30 C 10.339274 11.459657 11.491083 10.390051 9.145333 31 C 8.975887 10.115652 10.201432 9.148730 7.875495 32 H 9.045931 9.623640 9.313795 8.364635 7.701378 33 H 9.093745 10.151754 10.320036 9.446890 8.303641 34 H 5.217532 6.101771 5.918566 4.762715 3.570138 35 H 6.809423 8.078329 8.404865 7.536853 6.159634 36 H 2.898328 4.226959 5.275212 5.302607 4.311266 37 H 1.085488 2.131518 3.391241 3.873957 3.403663 38 H 2.146344 1.084682 2.159101 3.409641 3.873676 39 H 3.873357 3.409896 2.157930 1.084798 2.147627 40 H 3.396588 3.873521 3.397165 2.142606 1.084534 41 H 8.371673 9.182133 8.807344 7.511713 6.506788 42 H 11.973512 12.991062 12.837149 11.620623 10.478430 43 H 11.046302 12.217566 12.334847 11.284047 10.008941 44 H 6.799209 7.975727 8.300623 7.516697 6.256833 45 H 5.388492 6.444365 6.654874 5.860243 4.677995 46 H 6.404202 7.386841 7.275839 6.128897 4.907695 47 H 6.749476 7.899892 8.069851 7.120875 5.821851 48 H 7.807532 8.905073 8.909341 7.799032 6.523763 26 27 28 29 30 26 C 0.000000 27 C 1.395736 0.000000 28 C 2.408023 1.386583 0.000000 29 C 2.828448 2.432104 1.386621 0.000000 30 C 2.446270 2.789552 2.382530 1.390877 0.000000 31 C 1.395144 2.379580 2.720004 2.393976 1.385125 32 H 5.128172 5.023259 5.584641 6.199779 6.277484 33 H 3.334516 4.166711 4.565594 4.303052 3.486814 34 H 3.189697 3.604626 4.990600 5.874478 5.631673 35 H 2.730828 3.992988 4.942121 5.005015 4.068300 36 H 7.253473 8.303917 9.581423 9.976661 9.128492 37 H 8.383856 9.229079 10.591677 11.205754 10.529111 38 H 10.112087 10.740013 12.126578 12.921799 12.414208 39 H 8.170972 8.261996 9.567091 10.678046 10.615403 40 H 5.887521 6.162432 7.518536 8.511494 8.321155 41 H 2.149187 1.082549 2.147818 3.406701 3.871971 42 H 3.911951 3.407676 2.148653 1.083720 2.164161 43 H 3.412997 3.872962 3.380393 2.164307 1.083977 44 H 2.882924 4.164481 5.136566 5.200958 4.240380 45 H 3.452035 4.428565 5.662006 6.123257 5.459044 46 H 3.369272 3.682218 4.793411 5.534243 5.333721 47 H 4.013101 4.697330 5.624777 5.985517 5.467963 48 H 2.673574 3.132582 3.901927 4.282303 3.956528 31 32 33 34 35 31 C 0.000000 32 H 5.767017 0.000000 33 H 2.915335 4.161597 0.000000 34 H 4.429029 5.328045 5.228295 0.000000 35 H 2.810326 7.022353 4.433670 3.506101 0.000000 36 H 7.766915 9.354688 8.073956 5.294199 5.188083 37 H 9.148477 9.519171 9.187057 5.768006 6.830250 38 H 11.056292 10.474977 10.979086 7.139018 8.952131 39 H 9.445954 8.344301 9.802537 5.017541 8.071404 40 H 7.106469 7.113860 7.737150 2.722576 5.608133 41 H 3.369033 4.888730 4.859343 3.167654 4.477636 42 H 3.388199 6.872888 5.067687 6.928261 6.009683 43 H 2.136661 6.997014 3.758457 6.552653 4.551064 44 H 2.961269 5.171711 2.562119 3.554130 2.464201 45 H 4.144984 4.703334 3.729221 2.416362 3.245052 46 H 4.340716 7.413918 6.379923 2.594098 3.061147 47 H 4.488384 8.572403 6.702097 3.872417 2.511732 48 H 3.171005 7.583637 5.744602 3.684706 2.477348 36 37 38 39 40 36 H 0.000000 37 H 2.232305 0.000000 38 H 4.673235 2.455896 0.000000 39 H 6.325550 4.958721 4.304886 0.000000 40 H 4.796546 4.300406 4.958194 2.473092 0.000000 41 H 8.239476 8.929164 10.239232 7.443314 5.496361 42 H 11.038283 12.288386 13.997670 11.667927 9.540779 43 H 9.615864 11.150645 13.138257 11.564090 9.231733 44 H 5.552860 6.819059 8.795344 8.048266 5.813430 45 H 4.821565 5.586368 7.306501 6.377023 4.292556 46 H 5.855428 6.835711 8.405977 6.363486 4.048128 47 H 5.461375 6.924674 8.818388 7.549114 5.189450 48 H 6.743353 8.087668 9.891614 8.066362 5.692952 41 42 43 44 45 41 H 0.000000 42 H 4.290835 0.000000 43 H 4.955466 2.523002 0.000000 44 H 4.627397 6.209586 4.701115 0.000000 45 H 4.470787 7.180366 6.131416 1.771394 0.000000 46 H 3.477713 6.495905 6.186074 4.678127 4.364189 47 H 4.835473 6.902468 6.076380 4.791089 4.919879 48 H 3.440228 5.182958 4.692366 4.426444 4.787183 46 47 48 46 H 0.000000 47 H 1.773193 0.000000 48 H 1.771844 1.770402 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): 0.2422463 0.0696569 0.0645812 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 3124.9597287435 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-28393.chk" B after Tr= -0.010442 0.001997 0.000497 Rot= 1.000000 0.000002 -0.000144 0.000208 Ang= 0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2800. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3585 3338. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2034. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 3165 2676. Error on total polarization charges = 0.00904 SCF Done: E(RM06L) = -1795.28692117 A.U. after 9 cycles NFock= 9 Conv=0.76D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000024475 -0.000065673 -0.000065110 2 9 -0.000056414 0.000047050 0.000078540 3 9 -0.000169716 0.000060680 0.000100363 4 8 -0.000034736 0.000032742 0.000081281 5 7 -0.000120094 -0.000177031 -0.000189437 6 7 -0.000002295 0.000030968 0.000061665 7 7 -0.000063382 -0.000092418 -0.000001790 8 7 0.000048517 0.000003751 -0.000015596 9 7 0.000061811 0.000093902 -0.000073482 10 6 -0.000004097 0.000055504 -0.000025202 11 6 0.000104764 0.000143661 0.000079061 12 6 0.000089175 0.000110951 0.000170677 13 6 -0.000001707 -0.000146095 0.000102241 14 6 0.000211086 0.000029897 -0.000038114 15 6 -0.000092787 -0.000052392 -0.000050785 16 6 -0.000155776 0.000127091 0.000081679 17 6 0.000042111 0.000038017 0.000079138 18 6 -0.000029043 -0.000034044 -0.000048350 19 6 -0.000163619 -0.000157065 0.000131157 20 6 0.000015784 -0.000011668 -0.000014581 21 6 0.000031879 -0.000021240 0.000025743 22 6 -0.000034461 0.000038955 -0.000021375 23 6 0.000145811 0.000031159 -0.000070157 24 6 -0.000073220 0.000050424 -0.000003558 25 6 0.000021909 -0.000017089 -0.000003928 26 6 -0.000040381 0.000002727 -0.000114809 27 6 -0.000033869 0.000002690 0.000040654 28 6 0.000207735 -0.000055180 -0.000178824 29 6 -0.000038909 0.000006867 0.000041876 30 6 -0.000016379 -0.000002360 0.000020284 31 6 0.000065718 -0.000098500 -0.000151779 32 1 -0.000000228 -0.000005906 0.000000557 33 1 -0.000005332 -0.000005250 0.000011801 34 1 -0.000003732 0.000008252 -0.000035802 35 1 -0.000009742 0.000052883 -0.000011841 36 1 -0.000005979 -0.000009853 -0.000002592 37 1 -0.000004076 -0.000002284 0.000003184 38 1 0.000008293 -0.000007924 0.000013987 39 1 0.000017163 -0.000001913 -0.000003832 40 1 0.000005617 -0.000007532 -0.000009495 41 1 -0.000012317 0.000019852 0.000014725 42 1 0.000012796 -0.000002342 -0.000004068 43 1 -0.000008265 0.000005900 0.000000730 44 1 0.000042238 0.000056136 -0.000012159 45 1 -0.000028228 -0.000073702 -0.000018708 46 1 0.000023226 0.000010762 0.000009716 47 1 0.000014376 -0.000001192 0.000010221 48 1 0.000014300 -0.000012167 0.000006095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000211086 RMS 0.000069889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000203785 RMS 0.000037586 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 9 10 11 12 15 13 18 17 19 20 21 22 23 DE= -1.42D-05 DEPred=-1.48D-05 R= 9.60D-01 TightC=F SS= 1.41D+00 RLast= 5.40D-02 DXNew= 1.4142D-01 1.6201D-01 Trust test= 9.60D-01 RLast= 5.40D-02 DXMaxT set to 1.41D-01 ITU= 1 0 1 0 -1 -1 0 -1 -1 -1 1 1 1 1 1 1 1 0 1 1 ITU= -1 1 0 Eigenvalues --- 0.00234 0.00311 0.00366 0.00595 0.00719 Eigenvalues --- 0.00908 0.01207 0.01265 0.01470 0.01631 Eigenvalues --- 0.01712 0.01805 0.01868 0.02019 0.02047 Eigenvalues --- 0.02120 0.02133 0.02138 0.02152 0.02174 Eigenvalues --- 0.02180 0.02186 0.02205 0.02209 0.02218 Eigenvalues --- 0.02230 0.02237 0.02244 0.02257 0.02258 Eigenvalues --- 0.02320 0.02426 0.02487 0.02499 0.02659 Eigenvalues --- 0.03341 0.04189 0.04681 0.04890 0.05182 Eigenvalues --- 0.05490 0.05581 0.05627 0.05869 0.06224 Eigenvalues --- 0.07096 0.08169 0.08748 0.09592 0.12771 Eigenvalues --- 0.15264 0.15703 0.15967 0.15992 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16008 Eigenvalues --- 0.16010 0.16021 0.16080 0.16323 0.16884 Eigenvalues --- 0.18721 0.20153 0.20305 0.22007 0.22159 Eigenvalues --- 0.22453 0.22917 0.23406 0.23466 0.23708 Eigenvalues --- 0.24234 0.24469 0.24673 0.24923 0.25005 Eigenvalues --- 0.25007 0.25197 0.25504 0.25775 0.26250 Eigenvalues --- 0.27308 0.29041 0.29504 0.30088 0.30613 Eigenvalues --- 0.31841 0.33582 0.34357 0.34374 0.34481 Eigenvalues --- 0.34549 0.34656 0.35047 0.35201 0.35255 Eigenvalues --- 0.35397 0.35431 0.35485 0.35529 0.35558 Eigenvalues --- 0.35708 0.35720 0.35953 0.36360 0.37890 Eigenvalues --- 0.38886 0.39301 0.41440 0.41737 0.42283 Eigenvalues --- 0.43013 0.43891 0.44397 0.45185 0.45922 Eigenvalues --- 0.46650 0.46733 0.46875 0.47055 0.47293 Eigenvalues --- 0.47580 0.48009 0.49236 0.50169 0.51604 Eigenvalues --- 0.52064 0.53101 0.53652 0.55155 0.58511 Eigenvalues --- 0.63336 0.66111 1.22095 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 RFO step: Lambda=-3.64394901D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97189 0.02181 0.09724 -0.09305 0.00211 Iteration 1 RMS(Cart)= 0.00210100 RMS(Int)= 0.00000164 Iteration 2 RMS(Cart)= 0.00000317 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29379 -0.00006 -0.00005 -0.00027 -0.00032 3.29347 R2 3.23607 0.00004 -0.00009 0.00027 0.00018 3.23625 R3 2.57147 0.00010 -0.00014 0.00034 0.00020 2.57167 R4 2.54702 -0.00020 0.00025 -0.00061 -0.00035 2.54667 R5 2.66439 -0.00005 0.00025 -0.00038 -0.00014 2.66425 R6 1.84040 -0.00003 0.00012 -0.00016 -0.00004 1.84036 R7 2.56758 0.00001 0.00003 -0.00003 0.00000 2.56758 R8 2.55040 0.00003 -0.00007 0.00014 0.00007 2.55046 R9 2.73219 -0.00009 0.00022 -0.00052 -0.00031 2.73189 R10 2.50705 0.00001 0.00002 0.00003 0.00005 2.50710 R11 2.56892 -0.00004 0.00001 -0.00013 -0.00012 2.56880 R12 2.49991 -0.00009 0.00010 -0.00026 -0.00017 2.49975 R13 2.46996 0.00000 0.00001 -0.00000 0.00001 2.46996 R14 2.60591 -0.00003 0.00004 -0.00011 -0.00007 2.60585 R15 2.20945 -0.00005 0.00002 -0.00010 -0.00007 2.20938 R16 2.04362 -0.00000 -0.00000 0.00000 0.00000 2.04363 R17 2.04442 -0.00000 -0.00002 0.00003 0.00002 2.04443 R18 2.93178 0.00008 0.00010 -0.00000 0.00010 2.93188 R19 2.06363 -0.00001 -0.00000 0.00004 0.00004 2.06366 R20 2.06476 0.00000 -0.00004 0.00009 0.00004 2.06481 R21 2.95604 -0.00013 -0.00011 -0.00047 -0.00058 2.95546 R22 2.87078 0.00013 -0.00004 0.00045 0.00041 2.87120 R23 2.88713 0.00006 -0.00000 0.00030 0.00030 2.88743 R24 2.83489 -0.00000 0.00002 0.00004 0.00006 2.83495 R25 2.06828 0.00004 -0.00007 0.00018 0.00011 2.06839 R26 2.06444 0.00001 0.00002 0.00004 0.00006 2.06450 R27 2.06419 -0.00001 -0.00000 -0.00003 -0.00003 2.06416 R28 2.06559 -0.00001 0.00001 -0.00003 -0.00002 2.06557 R29 2.59907 0.00000 0.00002 -0.00002 -0.00001 2.59907 R30 2.04176 0.00000 0.00000 0.00001 0.00001 2.04177 R31 2.76599 -0.00000 -0.00002 -0.00001 -0.00003 2.76596 R32 2.69085 -0.00000 -0.00003 0.00004 0.00001 2.69085 R33 2.65351 0.00001 0.00005 -0.00007 -0.00001 2.65350 R34 2.65229 0.00000 0.00003 -0.00004 -0.00001 2.65227 R35 2.61445 -0.00004 -0.00000 -0.00009 -0.00009 2.61435 R36 2.05127 0.00001 -0.00003 0.00007 0.00004 2.05132 R37 2.65399 0.00001 0.00002 0.00000 0.00002 2.65401 R38 2.04975 0.00001 -0.00001 0.00007 0.00006 2.04981 R39 2.65155 0.00000 0.00003 -0.00005 -0.00003 2.65152 R40 2.61712 -0.00003 -0.00001 -0.00004 -0.00005 2.61707 R41 2.04997 0.00001 -0.00001 0.00006 0.00005 2.05003 R42 2.04947 0.00001 0.00001 0.00001 0.00002 2.04949 R43 2.63756 -0.00002 0.00001 -0.00010 -0.00009 2.63747 R44 2.63644 -0.00001 0.00002 -0.00001 0.00001 2.63645 R45 2.62026 0.00006 -0.00004 0.00018 0.00014 2.62040 R46 2.04572 -0.00001 0.00001 -0.00006 -0.00006 2.04567 R47 2.62033 0.00001 -0.00006 0.00006 -0.00000 2.62033 R48 2.62838 -0.00001 0.00002 -0.00001 0.00001 2.62839 R49 2.04793 0.00000 -0.00001 0.00002 0.00000 2.04794 R50 2.61751 -0.00004 0.00001 -0.00010 -0.00010 2.61741 R51 2.04842 0.00001 -0.00001 0.00004 0.00003 2.04845 A1 1.55970 -0.00000 0.00005 -0.00002 0.00003 1.55973 A2 1.85582 -0.00001 -0.00026 0.00020 -0.00006 1.85577 A3 1.91539 -0.00004 0.00004 -0.00009 -0.00005 1.91535 A4 2.12203 -0.00000 0.00021 -0.00005 0.00017 2.12220 A5 2.23901 0.00005 -0.00025 0.00050 0.00024 2.23926 A6 1.77466 -0.00000 -0.00003 0.00001 -0.00002 1.77464 A7 1.77881 0.00002 -0.00003 0.00008 0.00005 1.77885 A8 1.95430 -0.00001 -0.00000 -0.00001 -0.00001 1.95429 A9 2.02337 -0.00001 0.00002 -0.00002 0.00000 2.02337 A10 2.11348 -0.00000 -0.00003 -0.00006 -0.00009 2.11339 A11 2.14629 0.00001 0.00000 0.00008 0.00009 2.14638 A12 1.93246 0.00002 -0.00000 0.00004 0.00003 1.93249 A13 2.13584 -0.00002 0.00015 -0.00011 0.00003 2.13587 A14 2.21472 0.00000 -0.00015 0.00010 -0.00005 2.21467 A15 1.96981 0.00003 0.00057 -0.00051 0.00006 1.96988 A16 1.87718 -0.00007 -0.00027 -0.00023 -0.00050 1.87669 A17 1.88584 0.00006 -0.00001 0.00050 0.00050 1.88634 A18 1.93231 0.00006 0.00000 0.00031 0.00032 1.93262 A19 1.90541 -0.00009 -0.00022 -0.00041 -0.00063 1.90478 A20 1.89116 0.00002 -0.00010 0.00038 0.00028 1.89144 A21 1.91741 -0.00008 0.00018 -0.00071 -0.00054 1.91687 A22 1.92582 0.00004 0.00007 0.00011 0.00018 1.92599 A23 1.86434 0.00004 -0.00009 0.00038 0.00029 1.86463 A24 1.90201 0.00002 -0.00036 0.00047 0.00011 1.90212 A25 1.92681 0.00010 0.00012 0.00053 0.00066 1.92746 A26 1.92741 -0.00012 0.00010 -0.00079 -0.00070 1.92671 A27 1.93991 0.00003 0.00022 -0.00009 0.00012 1.94003 A28 1.92458 0.00001 0.00026 0.00011 0.00037 1.92494 A29 1.87991 -0.00002 -0.00005 -0.00018 -0.00023 1.87967 A30 1.92446 -0.00003 -0.00019 -0.00031 -0.00050 1.92396 A31 1.90490 0.00001 -0.00013 0.00023 0.00010 1.90500 A32 1.88873 0.00001 -0.00011 0.00027 0.00015 1.88888 A33 1.92571 -0.00004 0.00009 -0.00050 -0.00042 1.92529 A34 1.93263 0.00001 -0.00009 0.00022 0.00013 1.93277 A35 1.93106 0.00002 0.00002 0.00024 0.00026 1.93132 A36 1.89381 0.00001 -0.00002 0.00000 -0.00002 1.89379 A37 1.89076 -0.00000 0.00005 -0.00020 -0.00015 1.89062 A38 1.88868 0.00000 -0.00005 0.00024 0.00019 1.88887 A39 1.98717 0.00002 -0.00003 0.00009 0.00006 1.98724 A40 2.13992 0.00011 -0.00010 0.00077 0.00066 2.14058 A41 2.15609 -0.00013 0.00013 -0.00086 -0.00073 2.15536 A42 1.93229 -0.00002 -0.00001 -0.00008 -0.00009 1.93219 A43 2.10209 0.00001 -0.00005 0.00004 -0.00000 2.10209 A44 2.24869 0.00001 0.00005 0.00002 0.00008 2.24877 A45 1.99127 0.00001 -0.00001 0.00003 0.00002 1.99129 A46 2.08858 -0.00001 0.00001 -0.00002 -0.00001 2.08857 A47 2.20331 -0.00000 0.00000 -0.00001 -0.00001 2.20330 A48 2.11584 -0.00002 -0.00000 -0.00010 -0.00010 2.11574 A49 2.09684 0.00002 -0.00002 0.00012 0.00010 2.09694 A50 2.07050 0.00000 0.00002 -0.00002 0.00001 2.07051 A51 2.11132 0.00001 -0.00003 0.00004 0.00001 2.11133 A52 2.09683 -0.00000 0.00009 -0.00011 -0.00001 2.09682 A53 2.07498 -0.00000 -0.00007 0.00006 -0.00000 2.07498 A54 2.09243 0.00000 -0.00003 0.00007 0.00004 2.09247 A55 2.10037 0.00001 -0.00006 0.00011 0.00006 2.10043 A56 2.09038 -0.00001 0.00009 -0.00018 -0.00010 2.09028 A57 2.09643 -0.00005 -0.00001 -0.00004 -0.00005 2.09638 A58 2.09803 0.00006 -0.00007 0.00023 0.00015 2.09818 A59 2.08873 -0.00001 0.00008 -0.00019 -0.00011 2.08862 A60 2.09275 0.00002 -0.00007 0.00019 0.00012 2.09287 A61 2.09021 -0.00001 0.00011 -0.00019 -0.00009 2.09012 A62 2.10023 -0.00001 -0.00004 0.00001 -0.00003 2.10019 A63 2.11064 -0.00002 0.00002 -0.00010 -0.00007 2.11056 A64 2.08024 0.00002 0.00011 -0.00000 0.00010 2.08034 A65 2.09230 0.00000 -0.00013 0.00010 -0.00003 2.09227 A66 2.10562 0.00002 -0.00006 0.00013 0.00007 2.10570 A67 2.13529 -0.00001 0.00007 -0.00012 -0.00004 2.13525 A68 2.04199 -0.00001 -0.00002 0.00000 -0.00002 2.04197 A69 2.09218 0.00001 -0.00003 0.00006 0.00002 2.09220 A70 2.08984 -0.00002 0.00006 -0.00022 -0.00015 2.08969 A71 2.10116 0.00001 -0.00003 0.00016 0.00013 2.10129 A72 2.06928 0.00003 -0.00010 0.00021 0.00012 2.06939 A73 2.07474 -0.00000 -0.00001 -0.00002 -0.00003 2.07471 A74 2.13917 -0.00003 0.00011 -0.00020 -0.00009 2.13908 A75 2.06194 0.00002 -0.00008 0.00015 0.00007 2.06201 A76 2.10088 -0.00002 0.00013 -0.00025 -0.00012 2.10075 A77 2.12036 0.00001 -0.00005 0.00010 0.00005 2.12041 A78 2.07991 -0.00002 0.00002 -0.00009 -0.00006 2.07985 A79 2.12025 0.00001 -0.00007 0.00013 0.00006 2.12031 A80 2.08301 0.00001 0.00004 -0.00004 0.00000 2.08301 A81 2.07736 -0.00004 -0.00002 -0.00009 -0.00011 2.07725 A82 2.05438 0.00000 0.00001 0.00001 0.00002 2.05440 A83 2.15116 0.00004 0.00000 0.00007 0.00007 2.15124 A84 3.13905 0.00017 -0.00037 0.00198 0.00161 3.14066 A85 3.14456 -0.00017 0.00113 -0.00539 -0.00426 3.14030 D1 -0.00060 0.00002 0.00023 0.00118 0.00141 0.00081 D2 3.13992 -0.00001 -0.00071 -0.00037 -0.00108 3.13884 D3 0.00533 -0.00003 -0.00023 -0.00120 -0.00143 0.00390 D4 -3.12132 0.00000 -0.00020 -0.00019 -0.00039 -3.12171 D5 1.22463 -0.00003 0.00130 0.00082 0.00211 1.22674 D6 -0.87284 -0.00003 0.00159 0.00062 0.00221 -0.87062 D7 -2.96841 0.00007 0.00149 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3.13185 D26 -0.00433 -0.00001 -0.00016 -0.00081 -0.00097 -0.00530 D27 3.13835 0.00003 0.00079 0.00076 0.00154 3.13989 D28 0.00865 -0.00001 -0.00003 -0.00015 -0.00017 0.00848 D29 -3.14047 -0.00001 -0.00028 0.00061 0.00033 -3.14014 D30 1.22194 0.00003 0.00100 -0.00003 0.00097 1.22292 D31 -2.94939 0.00004 0.00096 -0.00004 0.00093 -2.94846 D32 -0.82971 -0.00003 0.00093 -0.00038 0.00055 -0.82916 D33 -2.95598 0.00000 0.00105 -0.00045 0.00060 -2.95538 D34 -0.84413 0.00002 0.00101 -0.00046 0.00056 -0.84357 D35 1.27555 -0.00006 0.00098 -0.00080 0.00018 1.27573 D36 -0.87548 -0.00000 0.00079 -0.00005 0.00074 -0.87474 D37 1.23637 0.00001 0.00076 -0.00006 0.00070 1.23706 D38 -2.92714 -0.00006 0.00072 -0.00040 0.00032 -2.92682 D39 -0.99298 -0.00001 -0.00013 0.00052 0.00039 -0.99259 D40 1.14675 -0.00003 -0.00004 0.00013 0.00009 1.14684 D41 -3.07889 -0.00002 -0.00007 0.00041 0.00034 -3.07854 D42 -3.09968 0.00006 -0.00015 0.00103 0.00088 -3.09881 D43 -0.95996 0.00004 -0.00007 0.00064 0.00057 -0.95938 D44 1.09760 0.00004 -0.00009 0.00092 0.00083 1.09842 D45 1.06419 -0.00001 -0.00013 0.00057 0.00043 1.06462 D46 -3.07927 -0.00003 -0.00005 0.00018 0.00013 -3.07914 D47 -1.02172 -0.00002 -0.00007 0.00045 0.00038 -1.02134 D48 0.01735 -0.00000 0.00068 0.00021 0.00089 0.01824 D49 -3.09764 -0.00002 0.00098 -0.00079 0.00018 -3.09746 D50 2.10143 -0.00002 0.00091 -0.00013 0.00078 2.10221 D51 -1.01356 -0.00004 0.00121 -0.00113 0.00007 -1.01348 D52 -2.07720 -0.00001 0.00060 0.00029 0.00089 -2.07631 D53 1.09100 -0.00002 0.00090 -0.00071 0.00018 1.09118 D54 1.02269 0.00000 -0.00047 -0.00026 -0.00073 1.02196 D55 3.11967 -0.00001 -0.00049 -0.00045 -0.00094 3.11873 D56 -1.06947 0.00001 -0.00060 0.00016 -0.00044 -1.06991 D57 -1.11710 -0.00001 -0.00081 -0.00012 -0.00093 -1.11803 D58 0.97987 -0.00001 -0.00084 -0.00030 -0.00114 0.97873 D59 3.07393 0.00001 -0.00094 0.00030 -0.00064 3.07328 D60 3.09363 -0.00001 -0.00048 -0.00039 -0.00087 3.09275 D61 -1.09258 -0.00001 -0.00051 -0.00058 -0.00109 -1.09367 D62 1.00147 0.00001 -0.00061 0.00002 -0.00059 1.00088 D63 2.27070 0.00002 0.00060 0.00233 0.00293 2.27363 D64 -0.87207 -0.00002 -0.00042 0.00063 0.00020 -0.87186 D65 -1.86372 0.00004 0.00092 0.00207 0.00300 -1.86072 D66 1.27670 0.00000 -0.00010 0.00037 0.00027 1.27696 D67 0.21859 0.00004 0.00059 0.00233 0.00292 0.22150 D68 -2.92418 -0.00000 -0.00044 0.00063 0.00019 -2.92399 D69 -0.00899 0.00003 0.00020 0.00103 0.00123 -0.00776 D70 3.14072 0.00002 0.00047 0.00022 0.00069 3.14141 D71 3.11607 -0.00000 0.00016 -0.00009 0.00007 3.11614 D72 -0.01741 -0.00001 0.00043 -0.00090 -0.00047 -0.01788 D73 3.00713 -0.00001 0.00018 -0.00062 -0.00045 3.00669 D74 -0.13482 -0.00000 -0.00007 -0.00014 -0.00021 -0.13502 D75 -0.14298 0.00000 -0.00010 0.00023 0.00012 -0.14286 D76 2.99825 0.00000 -0.00035 0.00072 0.00036 2.99862 D77 3.13695 0.00000 -0.00033 0.00052 0.00019 3.13714 D78 -0.01604 0.00000 -0.00026 0.00042 0.00017 -0.01587 D79 -0.00429 -0.00000 -0.00009 0.00004 -0.00005 -0.00433 D80 3.12591 0.00000 -0.00001 -0.00006 -0.00007 3.12584 D81 -3.13832 -0.00000 0.00039 -0.00068 -0.00029 -3.13860 D82 -0.00270 -0.00000 0.00025 -0.00042 -0.00017 -0.00288 D83 0.00293 -0.00000 0.00015 -0.00020 -0.00005 0.00288 D84 3.13854 -0.00000 0.00000 0.00006 0.00006 3.13860 D85 0.00274 -0.00000 -0.00002 0.00006 0.00004 0.00278 D86 3.13897 0.00000 0.00004 0.00005 0.00009 3.13906 D87 -3.12759 -0.00000 -0.00009 0.00016 0.00006 -3.12753 D88 0.00864 0.00000 -0.00004 0.00015 0.00011 0.00875 D89 3.14015 0.00001 0.00005 0.00010 0.00014 3.14029 D90 0.00022 0.00000 0.00006 0.00000 0.00006 0.00028 D91 0.00389 0.00000 -0.00001 0.00010 0.00009 0.00398 D92 -3.13604 -0.00000 0.00001 0.00000 0.00001 -3.13603 D93 -3.14149 -0.00001 0.00001 -0.00026 -0.00024 3.14146 D94 0.00194 -0.00001 0.00007 -0.00028 -0.00020 0.00174 D95 -0.00155 -0.00001 -0.00000 -0.00016 -0.00016 -0.00171 D96 -3.14131 -0.00000 0.00006 -0.00018 -0.00012 -3.14144 D97 -0.00005 0.00000 -0.00011 0.00026 0.00016 0.00011 D98 -3.13562 0.00001 0.00004 0.00000 0.00004 -3.13558 D99 3.13970 0.00000 -0.00017 0.00029 0.00012 3.13982 D100 0.00413 0.00000 -0.00002 0.00003 0.00001 0.00413 D101 -3.12231 -0.00001 0.00019 -0.00095 -0.00076 -3.12307 D102 0.01548 -0.00001 0.00031 -0.00112 -0.00081 0.01467 D103 -0.00594 0.00000 -0.00009 0.00000 -0.00009 -0.00603 D104 3.13185 -0.00000 0.00003 -0.00017 -0.00014 3.13171 D105 0.00628 0.00003 0.00049 0.00120 0.00169 0.00798 D106 3.12190 0.00001 -0.00023 0.00090 0.00067 3.12257 D107 -3.10962 0.00001 0.00078 0.00023 0.00101 -3.10861 D108 0.00599 -0.00000 0.00006 -0.00007 -0.00001 0.00598 D109 -3.14106 0.00000 0.00009 0.00003 0.00011 -3.14095 D110 0.00121 -0.00000 0.00008 -0.00002 0.00006 0.00127 D111 0.00436 0.00001 -0.00004 0.00020 0.00016 0.00452 D112 -3.13655 0.00000 -0.00005 0.00016 0.00011 -3.13644 D113 -3.13708 -0.00000 -0.00003 0.00005 0.00002 -3.13705 D114 -0.00027 -0.00001 -0.00004 -0.00018 -0.00022 -0.00049 D115 0.00383 -0.00000 -0.00002 0.00010 0.00008 0.00391 D116 3.14063 -0.00000 -0.00003 -0.00013 -0.00016 3.14047 D117 -0.00385 -0.00000 -0.00002 -0.00016 -0.00018 -0.00403 D118 3.13225 -0.00000 -0.00019 -0.00012 -0.00031 3.13194 D119 -3.14060 0.00000 -0.00000 0.00007 0.00007 -3.14053 D120 -0.00450 -0.00000 -0.00018 0.00011 -0.00007 -0.00456 D121 3.11486 -0.00002 -0.00071 -0.00015 -0.00086 3.11400 D122 -0.00108 0.00000 -0.00000 0.00015 0.00015 -0.00093 D123 -0.02136 -0.00001 -0.00054 -0.00019 -0.00073 -0.02209 D124 -3.13730 0.00001 0.00017 0.00011 0.00028 -3.13702 Item Value Threshold Converged? Maximum Force 0.000204 0.000002 NO RMS Force 0.000038 0.000001 NO Maximum Displacement 0.009020 0.000006 NO RMS Displacement 0.002101 0.000004 NO Predicted change in Energy=-1.819063D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.886385 8.126768 6.738785 2 9 0 -1.801141 10.942922 2.996888 3 9 0 2.390998 9.345112 -0.058522 4 8 0 1.184443 8.322797 4.466076 5 7 0 1.087610 11.289212 4.951364 6 7 0 2.377578 11.058574 5.310352 7 7 0 2.207037 12.978046 4.097192 8 7 0 -0.463959 7.304144 6.529289 9 7 0 3.545377 3.955821 12.094642 10 6 0 2.996303 12.102584 4.774292 11 6 0 1.012219 12.425388 4.226817 12 6 0 0.043414 10.325646 5.218021 13 6 0 0.055932 9.133003 4.225777 14 6 0 -1.257658 8.304369 4.409706 15 6 0 -1.269655 7.079779 3.495974 16 6 0 -1.411865 7.884769 5.841740 17 6 0 -2.152747 7.398741 8.104281 18 6 0 -0.860349 7.023900 7.819970 19 6 0 2.794211 4.478337 11.366873 20 6 0 0.074137 6.373374 8.739711 21 6 0 -0.233921 6.217448 10.100771 22 6 0 0.651017 5.597069 10.964464 23 6 0 1.879135 5.116215 10.481803 24 6 0 2.199903 5.269378 9.124448 25 6 0 1.305164 5.890605 8.269198 26 6 0 0.170160 9.633754 2.795850 27 6 0 1.243862 9.249627 1.991140 28 6 0 1.343908 9.733744 0.695596 29 6 0 0.410133 10.600758 0.148729 30 6 0 -0.661502 10.996370 0.942232 31 6 0 -0.758983 10.510949 2.235790 32 1 0 4.063228 12.238057 4.887573 33 1 0 0.075918 12.804237 3.839196 34 1 0 1.025592 7.877670 5.317585 35 1 0 -2.099765 8.953833 4.150716 36 1 0 -2.707932 7.274398 9.022812 37 1 0 -1.172806 6.594757 10.493789 38 1 0 0.403686 5.484112 12.014544 39 1 0 3.148087 4.898346 8.750106 40 1 0 1.551269 6.003699 7.219021 41 1 0 1.995956 8.577612 2.384331 42 1 0 0.523917 10.958106 -0.868036 43 1 0 -1.417916 11.679198 0.572603 44 1 0 -0.911016 10.854556 5.174688 45 1 0 0.181979 9.947883 6.233883 46 1 0 -0.407575 6.442119 3.705114 47 1 0 -2.179049 6.493716 3.646537 48 1 0 -1.227307 7.381508 2.446248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.807314 0.000000 3 F 8.691289 5.427942 0.000000 4 O 4.666398 4.235243 4.793004 0.000000 5 N 5.384102 3.504965 5.529675 3.007407 0.000000 6 N 6.192351 4.777781 5.635684 3.101749 1.358707 7 N 7.513711 4.627947 5.522863 4.780493 2.198837 8 N 2.566856 5.244676 7.464287 2.830500 4.558287 9 N 9.351447 12.655985 13.344528 9.101621 10.528326 10 C 7.366978 5.245899 5.596976 4.202930 2.082315 11 C 6.323545 3.409608 5.454655 4.113168 1.349647 12 C 3.966296 2.952431 5.857859 2.424618 1.445653 13 C 3.998118 2.869616 4.883926 1.409863 2.498013 14 C 2.847614 3.041939 5.861817 2.442821 3.834444 15 C 3.771714 3.931341 5.582701 2.916982 5.039264 16 C 1.742832 4.194880 7.169900 2.970713 4.316291 17 C 1.712550 6.226581 9.542815 5.022673 5.964609 18 C 2.547568 6.285376 8.833454 4.137259 5.496938 19 C 8.185318 11.531036 12.425286 8.061776 9.511007 20 C 3.980299 7.574790 9.571205 4.826695 6.288414 21 C 4.688712 8.674759 10.949143 6.180133 7.347491 22 C 6.063741 9.903206 11.772068 7.067049 8.291470 23 C 6.766372 10.174424 11.368554 6.852280 8.325752 24 C 6.302888 9.259830 10.048635 5.661710 7.408794 25 C 4.991160 7.935509 9.080946 4.515958 6.340371 26 C 5.211545 2.374946 3.628068 2.353090 2.868536 27 C 6.392173 3.626406 2.350777 2.643454 3.598228 28 C 7.549694 4.080366 1.347637 4.028984 4.538362 29 C 7.772805 3.621992 2.354448 4.942484 4.898801 30 C 6.839938 2.350159 3.611913 4.793014 4.383867 31 C 5.521514 1.360869 4.067606 3.679550 3.374899 32 H 8.284130 6.296260 5.969032 4.877943 3.123889 33 H 6.249925 2.774405 5.702398 4.658874 2.134418 34 H 4.169584 4.771984 5.737616 0.973878 3.431702 35 H 2.828588 2.318830 6.167474 3.359119 4.031674 36 H 2.444414 7.112812 10.618737 6.083877 6.863057 37 H 4.402666 8.689354 11.472420 6.698961 7.606961 38 H 6.755874 10.769308 12.830263 8.102289 9.168175 39 H 7.133231 9.702128 9.896405 5.825434 7.714867 40 H 4.942755 7.311703 8.051883 3.618216 5.770086 41 H 6.557574 4.515293 2.590878 2.248810 3.842854 42 H 8.803996 4.510406 2.596739 5.986142 5.856005 43 H 7.266220 2.562444 4.511552 5.761668 5.059970 44 H 3.713396 2.354346 6.369318 3.361976 2.057500 45 H 3.603643 3.924412 6.696078 2.602111 2.064990 46 H 4.264470 4.764541 5.515826 2.578863 5.223316 47 H 3.567798 4.512238 6.537832 3.915387 5.947303 48 H 4.661955 3.649132 4.818894 3.283636 5.186964 6 7 8 9 10 6 N 0.000000 7 N 2.277106 0.000000 8 N 4.863732 6.726253 0.000000 9 N 9.891382 12.130576 7.632770 0.000000 10 C 1.326702 1.359352 6.170775 10.966255 0.000000 11 C 2.215047 1.322809 5.805826 11.834403 2.083391 12 C 2.448271 3.601770 3.332616 10.006314 3.474760 13 C 3.205334 4.407736 2.986835 10.044823 4.214862 14 C 4.648844 5.826237 2.474478 10.051729 5.714503 15 C 5.694302 6.873019 3.146504 10.338313 6.712754 16 C 4.971447 6.487015 1.307049 8.894361 6.193654 17 C 6.459432 8.135915 2.311180 7.761784 7.728368 18 C 5.749865 7.662883 1.378955 6.862678 7.067032 19 C 8.952908 11.199915 6.480978 1.169153 10.081276 20 C 6.246394 8.350085 2.458016 5.399040 7.555623 21 C 7.294145 9.365197 3.740228 4.834622 8.569747 22 C 8.048480 10.200952 4.881398 3.514017 9.281181 23 C 7.893287 10.133072 5.089153 2.593092 9.090275 24 C 6.934962 9.203092 4.239255 3.515363 8.139461 25 C 6.050847 8.273501 2.855726 4.836936 7.325504 26 C 3.636692 4.126336 4.446095 11.406075 4.242222 27 C 3.946488 4.389108 5.224591 11.636240 4.353889 28 C 4.911173 4.779262 6.572923 12.968002 4.997757 29 C 5.542814 4.946790 7.234864 14.024613 5.508139 30 C 5.321686 4.702056 6.699759 13.843533 5.411832 31 C 4.426154 4.283533 5.367008 12.597387 4.804109 32 H 2.100319 2.148891 6.894502 10.991153 1.081441 33 H 3.241802 2.153704 6.146470 12.589042 3.145691 34 H 3.456309 5.375779 2.003977 8.225492 4.693481 35 H 5.081466 5.894548 3.324899 10.952338 6.022739 36 H 7.346071 8.997235 3.354692 7.717057 8.596488 37 H 7.707069 9.648117 4.089371 5.638081 8.968293 38 H 8.939635 11.049686 5.844086 3.494612 10.146284 39 H 7.097465 9.371058 4.875117 3.497443 8.229896 40 H 5.466038 7.669248 2.495602 5.651721 6.727646 41 H 3.855179 4.726761 4.985336 10.865163 4.374704 42 H 6.451250 5.618411 8.309498 15.039688 6.265651 43 H 6.102230 5.220155 7.452063 14.732352 6.108909 44 H 3.297708 3.923322 3.826256 10.739541 4.121290 45 H 2.628156 4.224712 2.737491 9.031375 3.833219 46 H 5.625435 7.050409 2.953342 9.601649 6.691068 47 H 6.661010 7.841388 3.450882 10.515723 7.714628 48 H 5.892292 6.770640 4.154505 11.296253 6.748869 11 12 13 14 15 11 C 0.000000 12 C 2.515946 0.000000 13 C 3.428451 1.551484 0.000000 14 C 4.708353 2.536084 1.563964 0.000000 15 C 5.858038 3.901954 2.550592 1.527962 0.000000 16 C 5.394569 2.909422 2.514728 1.500189 2.484120 17 C 7.093582 4.660513 4.788395 3.907842 4.702986 18 C 6.752283 4.299819 4.266862 3.664336 4.343684 19 C 10.831044 8.919994 8.953176 8.913941 9.232202 20 C 7.607435 5.293741 5.290698 4.924567 5.459080 21 C 8.636824 6.387132 6.565062 6.147480 6.740898 22 C 9.599598 7.466607 7.633274 7.344206 7.852754 23 C 9.659213 7.629904 7.654837 7.541496 7.910263 24 C 8.752477 6.743624 6.597060 6.587465 6.855297 25 C 7.689607 5.529131 5.331322 5.223983 5.552252 26 C 3.248069 2.522240 1.519371 2.531888 3.014303 27 C 3.890677 3.607167 2.533452 3.605631 3.645618 28 C 4.452469 4.742780 3.805515 4.754563 4.660081 29 C 4.508058 5.089980 4.347653 5.119654 5.140334 30 C 3.953724 4.385106 3.842982 4.430085 4.714991 31 C 3.281222 3.093846 2.553991 3.137449 3.690770 32 H 3.127355 4.463790 5.112510 6.634312 7.548776 33 H 1.081867 2.836481 3.691585 4.727866 5.890482 34 H 4.676718 2.639541 1.925655 2.493902 3.036948 35 H 4.662824 2.759389 2.164432 1.094543 2.151708 36 H 7.960765 5.599683 5.839941 4.944176 5.714232 37 H 8.834338 6.575139 6.873171 6.320288 7.015272 38 H 10.449895 8.352422 8.608149 8.279340 8.826791 39 H 9.037612 7.181240 6.925554 7.060500 7.202846 40 H 7.105065 4.995684 4.581276 4.590796 4.793395 41 H 4.378113 3.859773 2.731863 3.842240 3.760780 42 H 5.324366 6.137669 5.431108 6.170161 6.107610 43 H 4.451475 5.054453 4.690523 5.112583 5.451856 44 H 2.657970 1.092044 2.190700 2.684924 4.146763 45 H 3.294790 1.092648 2.170809 2.846281 4.222488 46 H 6.171507 4.192143 2.779710 2.164963 1.092489 47 H 6.760594 4.700275 3.506636 2.170219 1.092308 48 H 5.798847 4.238562 2.807341 2.169737 1.093050 16 17 18 19 20 16 C 0.000000 17 C 2.429860 0.000000 18 C 2.226804 1.375366 0.000000 19 C 7.734465 6.606486 5.693525 0.000000 20 C 3.590369 2.532619 1.463684 4.229888 0.000000 21 C 4.723014 3.010535 2.498966 3.714445 1.404172 22 C 5.977571 4.391783 3.769339 2.450873 2.425895 23 C 6.326591 5.207553 4.269589 1.423939 2.805950 24 C 5.537266 4.951817 3.761004 2.451004 2.426049 25 C 4.153492 3.776086 2.485078 3.715824 1.403523 26 C 3.852168 6.210525 5.754569 10.340523 6.780028 27 C 4.872663 7.234170 6.584589 10.633587 7.428613 28 C 6.123380 8.518652 7.934651 11.983273 8.809777 29 C 6.565566 8.950535 8.558971 13.000563 9.580639 30 C 5.852375 8.152404 7.945020 12.771056 9.094720 31 C 4.508431 6.787312 6.584288 11.506272 7.753361 32 H 7.059617 8.509086 7.747774 10.188474 8.071328 33 H 5.515871 7.237214 7.080639 11.548838 8.085235 34 H 2.493188 4.254044 3.247711 7.160822 3.857346 35 H 2.115577 4.248741 4.327149 9.800714 5.695919 36 H 3.488776 1.080459 2.218816 6.601982 2.938009 37 H 4.833512 2.704889 2.726005 4.580255 2.163485 38 H 6.867524 5.048892 4.643617 2.673139 3.409387 39 H 6.178226 5.896432 4.631489 2.673782 3.409544 40 H 3.770344 4.055806 2.686606 4.590895 2.151995 41 H 4.903769 7.163749 6.333929 9.905924 6.995920 42 H 7.629793 10.016789 9.637199 14.029777 10.655086 43 H 6.493191 8.694162 8.631744 13.642239 9.852899 44 H 3.084711 4.697560 4.655535 9.629540 5.810413 45 H 2.636390 3.930325 3.485943 7.942750 4.366682 46 H 2.766769 4.828397 4.180372 8.532902 5.058056 47 H 2.709708 4.548763 4.408810 9.402056 5.570615 48 H 3.437543 5.733243 5.398095 10.206790 6.505210 21 22 23 24 25 21 C 0.000000 22 C 1.383456 0.000000 23 C 2.413070 1.404442 0.000000 24 C 2.788466 2.427363 1.403126 0.000000 25 C 2.414595 2.789001 2.413450 1.384894 0.000000 26 C 8.074423 9.124270 9.077589 7.951025 6.727328 27 C 8.783170 9.706348 9.464672 8.224383 7.120450 28 C 10.164212 11.092422 10.834107 9.576473 8.492978 29 C 10.893639 11.919525 11.790276 10.591999 9.430199 30 C 10.339235 11.459507 11.490626 10.389165 9.144455 31 C 8.975956 10.115536 10.200958 9.147824 7.874662 32 H 9.049347 9.626761 9.315917 8.365739 7.702757 33 H 9.093355 10.151032 10.318987 9.445597 8.302666 34 H 5.217431 6.101532 5.918050 4.761765 3.569119 35 H 6.809724 8.078480 8.404857 7.536602 6.159449 36 H 2.898253 4.226818 5.275187 5.302574 4.311353 37 H 1.085509 2.131489 3.391250 3.873873 3.403670 38 H 2.146357 1.084712 2.159073 3.409569 3.873695 39 H 3.873281 3.409832 2.157888 1.084827 2.147606 40 H 3.396628 3.873519 3.397186 2.142570 1.084542 41 H 8.371749 9.182112 8.807040 7.511004 6.506063 42 H 11.973424 12.990955 12.836789 11.619823 10.477546 43 H 11.046200 12.217346 12.334323 11.283105 10.008024 44 H 6.799083 7.975125 8.299335 7.514828 6.255259 45 H 5.389058 6.444220 6.653584 5.857969 4.676063 46 H 6.401958 7.384638 7.273965 6.127270 4.905967 47 H 6.746628 7.897171 8.067665 7.119111 5.820007 48 H 7.805996 8.903501 8.907956 7.797770 6.522496 26 27 28 29 30 26 C 0.000000 27 C 1.395689 0.000000 28 C 2.408059 1.386655 0.000000 29 C 2.828416 2.432106 1.386619 0.000000 30 C 2.446280 2.789576 2.382587 1.390884 0.000000 31 C 1.395151 2.379533 2.719999 2.393893 1.385074 32 H 5.129687 5.026815 5.589182 6.203426 6.279377 33 H 3.339074 4.173087 4.573614 4.311215 3.493504 34 H 3.189787 3.604877 4.990903 5.874613 5.631722 35 H 2.729563 3.991378 4.940141 5.002785 4.066316 36 H 7.254311 8.304373 9.581665 9.976791 9.128895 37 H 8.384350 9.229499 10.592057 11.205982 10.529382 38 H 10.112288 10.740280 12.126910 12.921984 12.414335 39 H 8.169780 8.260953 9.566152 10.676966 10.614225 40 H 5.886357 6.161273 7.517400 8.510240 8.319928 41 H 2.149027 1.082520 2.147937 3.406740 3.871967 42 H 3.911919 3.407655 2.148579 1.083722 2.164197 43 H 3.413012 3.872999 3.380472 2.164363 1.083993 44 H 2.884124 4.165846 5.138401 5.202895 4.242176 45 H 3.452375 4.428998 5.662911 6.124329 5.460069 46 H 3.368542 3.680632 4.791627 5.532704 5.332842 47 H 4.012765 4.695923 5.622904 5.983838 5.467185 48 H 2.673527 3.131081 3.899864 4.280582 3.955936 31 32 33 34 35 31 C 0.000000 32 H 5.767892 0.000000 33 H 2.920126 4.161526 0.000000 34 H 4.429032 5.331522 5.230542 0.000000 35 H 2.808781 7.022220 4.433537 3.505363 0.000000 36 H 7.767711 9.358778 8.074577 5.294511 5.189189 37 H 9.148900 9.523264 9.186977 5.768181 6.830745 38 H 11.056442 10.478633 10.978523 7.138988 8.952431 39 H 9.444725 8.344340 9.800937 5.016329 8.071017 40 H 7.105291 7.114268 7.736097 2.720949 5.607838 41 H 3.368909 4.892718 4.864929 3.167886 4.476225 42 H 3.388143 6.876920 5.076114 6.928395 6.007386 43 H 2.136630 6.998159 3.764025 6.552648 4.549222 44 H 2.962820 5.171036 2.561021 3.554254 2.464628 45 H 4.145745 4.703355 3.728878 2.416003 3.245624 46 H 4.340252 7.414796 6.381872 2.591300 3.061173 47 H 4.488313 8.573427 6.704078 3.870071 2.512500 48 H 3.171281 7.585242 5.748451 3.683247 2.477620 36 37 38 39 40 36 H 0.000000 37 H 2.232107 0.000000 38 H 4.673088 2.455922 0.000000 39 H 6.325579 4.958665 4.304813 0.000000 40 H 4.796784 4.300471 4.958222 2.473025 0.000000 41 H 8.239803 8.929506 10.239436 7.442277 5.495179 42 H 11.038270 12.288562 13.997854 11.666860 9.539501 43 H 9.616258 11.150854 13.138315 11.562867 9.230505 44 H 5.554682 6.819623 8.795097 8.045892 5.811451 45 H 4.824648 5.587996 7.306876 6.373932 4.289761 46 H 5.853395 6.833373 8.403722 6.362225 4.046828 47 H 5.458343 6.921532 8.815518 7.547847 5.188259 48 H 6.742026 8.086091 9.890022 8.065283 5.691942 41 42 43 44 45 41 H 0.000000 42 H 4.290868 0.000000 43 H 4.955473 2.523119 0.000000 44 H 4.628289 6.211624 4.702783 0.000000 45 H 4.470706 7.181554 6.132471 1.771606 0.000000 46 H 3.475883 6.494268 6.185500 4.677896 4.362640 47 H 4.833885 6.900591 6.075986 4.791668 4.919358 48 H 3.438593 5.181053 4.692229 4.427922 4.787332 46 47 48 46 H 0.000000 47 H 1.773193 0.000000 48 H 1.771767 1.770503 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): 0.2420796 0.0696563 0.0645869 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 3124.7928573665 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-28393.chk" B after Tr= -0.001057 -0.000453 0.000463 Rot= 1.000000 0.000021 -0.000016 0.000019 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= 39945603. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2372. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 3544 3344. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 197. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1730 1619. Error on total polarization charges = 0.00904 SCF Done: E(RM06L) = -1795.28692262 A.U. after 8 cycles NFock= 8 Conv=0.62D-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 0.000034180 0.000054299 0.000006605 2 9 -0.000044178 -0.000005941 0.000026349 3 9 -0.000056162 0.000020421 0.000038087 4 8 0.000029124 -0.000014525 -0.000022583 5 7 -0.000030573 0.000000787 -0.000002539 6 7 0.000013220 -0.000022811 -0.000067165 7 7 -0.000013801 0.000005840 0.000050179 8 7 0.000059608 0.000020594 0.000030444 9 7 0.000005291 -0.000076193 -0.000001773 10 6 0.000024366 0.000016990 0.000022328 11 6 0.000018155 -0.000010589 -0.000053260 12 6 -0.000029606 0.000081006 0.000093405 13 6 0.000016219 -0.000057391 0.000034579 14 6 0.000015007 -0.000004621 -0.000048420 15 6 -0.000026049 -0.000017778 -0.000007808 16 6 -0.000097804 -0.000032057 -0.000027615 17 6 -0.000005740 -0.000048575 0.000002955 18 6 -0.000000604 0.000024281 -0.000010665 19 6 0.000008896 0.000139756 0.000017731 20 6 0.000013299 0.000012839 -0.000002685 21 6 -0.000000779 0.000004243 0.000024527 22 6 -0.000017023 -0.000003189 0.000019750 23 6 0.000005769 -0.000060625 -0.000032475 24 6 0.000001156 -0.000013299 -0.000009056 25 6 0.000007964 0.000010435 -0.000000242 26 6 -0.000025961 0.000029437 -0.000005026 27 6 -0.000031239 0.000007553 0.000007476 28 6 0.000092866 -0.000034942 -0.000068894 29 6 -0.000039223 0.000004110 0.000030760 30 6 -0.000018791 0.000008506 -0.000005209 31 6 0.000069966 -0.000010546 -0.000026522 32 1 -0.000001005 0.000001064 -0.000002417 33 1 -0.000002906 -0.000023161 0.000000167 34 1 0.000005570 0.000018947 0.000010717 35 1 -0.000000033 0.000017457 0.000004228 36 1 -0.000006989 -0.000011962 -0.000010666 37 1 0.000009815 -0.000006553 -0.000002858 38 1 0.000003193 -0.000003875 -0.000005483 39 1 -0.000001614 -0.000002492 -0.000003203 40 1 0.000002965 -0.000004320 -0.000001360 41 1 0.000008333 -0.000007872 0.000011501 42 1 0.000003439 -0.000002583 -0.000006215 43 1 0.000002600 -0.000001735 0.000001498 44 1 0.000021086 0.000001595 0.000000170 45 1 -0.000022053 -0.000016181 -0.000025767 46 1 0.000000059 0.000000898 0.000000658 47 1 0.000001348 0.000007700 0.000007790 48 1 -0.000001363 0.000005059 0.000008002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139756 RMS 0.000030480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000116950 RMS 0.000015819 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 9 10 11 12 15 13 18 17 19 20 21 22 23 24 DE= -1.45D-06 DEPred=-1.82D-06 R= 7.97D-01 TightC=F SS= 1.41D+00 RLast= 1.24D-02 DXNew= 2.3784D-01 3.7267D-02 Trust test= 7.97D-01 RLast= 1.24D-02 DXMaxT set to 1.41D-01 ITU= 1 1 0 1 0 -1 -1 0 -1 -1 -1 1 1 1 1 1 1 1 0 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00223 0.00311 0.00364 0.00606 0.00687 Eigenvalues --- 0.00900 0.01183 0.01260 0.01388 0.01622 Eigenvalues --- 0.01746 0.01826 0.01880 0.02019 0.02047 Eigenvalues --- 0.02120 0.02132 0.02143 0.02174 0.02177 Eigenvalues --- 0.02181 0.02201 0.02208 0.02217 0.02227 Eigenvalues --- 0.02232 0.02237 0.02245 0.02256 0.02261 Eigenvalues --- 0.02381 0.02435 0.02494 0.02551 0.02846 Eigenvalues --- 0.03657 0.04444 0.04784 0.04983 0.05370 Eigenvalues --- 0.05570 0.05629 0.05733 0.05894 0.06259 Eigenvalues --- 0.07122 0.08204 0.08683 0.09535 0.12620 Eigenvalues --- 0.15238 0.15651 0.15951 0.15989 0.15999 Eigenvalues --- 0.16000 0.16001 0.16001 0.16003 0.16010 Eigenvalues --- 0.16015 0.16036 0.16069 0.16324 0.16889 Eigenvalues --- 0.18666 0.20040 0.20431 0.21573 0.22035 Eigenvalues --- 0.22488 0.22900 0.23377 0.23474 0.23730 Eigenvalues --- 0.24240 0.24433 0.24695 0.24925 0.25001 Eigenvalues --- 0.25009 0.25225 0.25490 0.25714 0.26232 Eigenvalues --- 0.27408 0.28900 0.29531 0.30066 0.30657 Eigenvalues --- 0.31742 0.33544 0.34339 0.34376 0.34478 Eigenvalues --- 0.34549 0.34661 0.35038 0.35230 0.35254 Eigenvalues --- 0.35397 0.35431 0.35483 0.35528 0.35541 Eigenvalues --- 0.35713 0.35730 0.35953 0.36352 0.37831 Eigenvalues --- 0.38899 0.39019 0.41443 0.41739 0.42290 Eigenvalues --- 0.42985 0.43932 0.44448 0.45189 0.45878 Eigenvalues --- 0.46608 0.46722 0.46877 0.47049 0.47281 Eigenvalues --- 0.47591 0.48009 0.49220 0.50137 0.51334 Eigenvalues --- 0.51850 0.53116 0.53637 0.54892 0.58488 Eigenvalues --- 0.63424 0.66045 1.22233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 RFO step: Lambda=-1.27034131D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20338 -0.05409 -0.05273 -0.09267 0.00102 RFO-DIIS coefs: -0.00490 Iteration 1 RMS(Cart)= 0.00291709 RMS(Int)= 0.00000290 Iteration 2 RMS(Cart)= 0.00000464 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29347 -0.00002 0.00000 -0.00012 -0.00012 3.29336 R2 3.23625 0.00001 0.00005 0.00003 0.00009 3.23634 R3 2.57167 0.00004 0.00006 0.00005 0.00011 2.57178 R4 2.54667 -0.00007 -0.00008 -0.00011 -0.00019 2.54648 R5 2.66425 0.00002 -0.00005 0.00006 0.00001 2.66426 R6 1.84036 0.00000 -0.00002 0.00002 -0.00000 1.84036 R7 2.56758 0.00002 0.00005 0.00002 0.00007 2.56765 R8 2.55046 -0.00001 -0.00000 -0.00001 -0.00002 2.55045 R9 2.73189 -0.00001 -0.00011 0.00001 -0.00010 2.73178 R10 2.50710 0.00000 -0.00000 0.00001 0.00001 2.50711 R11 2.56880 -0.00000 -0.00006 0.00003 -0.00003 2.56877 R12 2.49975 0.00000 -0.00000 -0.00002 -0.00003 2.49972 R13 2.46996 0.00004 -0.00005 0.00010 0.00005 2.47001 R14 2.60585 -0.00001 -0.00001 -0.00001 -0.00002 2.60583 R15 2.20938 0.00004 -0.00003 0.00004 0.00001 2.20939 R16 2.04363 -0.00000 0.00001 -0.00001 0.00000 2.04363 R17 2.04443 -0.00001 0.00000 -0.00001 -0.00001 2.04442 R18 2.93188 0.00004 0.00001 0.00009 0.00009 2.93197 R19 2.06366 -0.00002 0.00002 -0.00003 -0.00001 2.06365 R20 2.06481 -0.00002 0.00001 -0.00006 -0.00005 2.06475 R21 2.95546 -0.00000 -0.00025 0.00002 -0.00023 2.95523 R22 2.87120 -0.00000 0.00005 0.00003 0.00008 2.87128 R23 2.88743 0.00000 0.00014 0.00001 0.00014 2.88757 R24 2.83495 -0.00000 0.00008 0.00001 0.00009 2.83503 R25 2.06839 0.00001 0.00005 0.00001 0.00006 2.06844 R26 2.06450 0.00000 0.00002 0.00002 0.00003 2.06454 R27 2.06416 -0.00001 0.00000 -0.00003 -0.00002 2.06414 R28 2.06557 -0.00001 -0.00000 -0.00002 -0.00002 2.06554 R29 2.59907 0.00000 -0.00002 0.00001 -0.00002 2.59905 R30 2.04177 -0.00000 0.00000 -0.00001 -0.00001 2.04176 R31 2.76596 0.00001 -0.00002 0.00004 0.00003 2.76599 R32 2.69085 -0.00001 0.00001 -0.00004 -0.00003 2.69082 R33 2.65350 0.00002 -0.00003 0.00007 0.00004 2.65354 R34 2.65227 0.00001 -0.00003 0.00005 0.00003 2.65230 R35 2.61435 -0.00000 -0.00001 -0.00002 -0.00003 2.61432 R36 2.05132 -0.00001 0.00002 -0.00004 -0.00001 2.05130 R37 2.65401 0.00002 -0.00001 0.00006 0.00004 2.65406 R38 2.04981 -0.00000 0.00002 -0.00001 0.00000 2.04981 R39 2.65152 0.00000 -0.00002 0.00002 0.00000 2.65152 R40 2.61707 -0.00000 0.00000 -0.00002 -0.00002 2.61705 R41 2.05003 -0.00000 0.00001 0.00000 0.00001 2.05004 R42 2.04949 0.00000 -0.00001 0.00001 0.00000 2.04949 R43 2.63747 -0.00001 -0.00005 -0.00000 -0.00005 2.63742 R44 2.63645 -0.00003 0.00002 -0.00008 -0.00006 2.63639 R45 2.62040 0.00001 0.00004 0.00003 0.00007 2.62047 R46 2.04567 0.00002 -0.00002 0.00004 0.00002 2.04569 R47 2.62033 0.00002 -0.00001 0.00005 0.00004 2.62037 R48 2.62839 -0.00000 0.00002 -0.00002 0.00001 2.62840 R49 2.04794 0.00001 -0.00000 0.00002 0.00001 2.04795 R50 2.61741 -0.00001 -0.00003 -0.00001 -0.00004 2.61737 R51 2.04845 -0.00001 0.00001 -0.00002 -0.00000 2.04845 A1 1.55973 0.00000 -0.00002 0.00004 0.00002 1.55974 A2 1.85577 -0.00001 -0.00008 -0.00009 -0.00017 1.85560 A3 1.91535 -0.00001 -0.00005 -0.00001 -0.00006 1.91529 A4 2.12220 0.00001 -0.00035 0.00038 0.00002 2.12222 A5 2.23926 0.00000 0.00039 -0.00027 0.00011 2.23937 A6 1.77464 0.00001 0.00003 0.00002 0.00005 1.77469 A7 1.77885 0.00001 0.00004 0.00003 0.00007 1.77892 A8 1.95429 -0.00001 0.00003 -0.00000 0.00003 1.95433 A9 2.02337 -0.00002 -0.00003 -0.00005 -0.00008 2.02329 A10 2.11339 0.00001 -0.00000 0.00002 0.00002 2.11340 A11 2.14638 0.00001 0.00003 0.00003 0.00006 2.14644 A12 1.93249 0.00000 0.00000 -0.00000 0.00001 1.93250 A13 2.13587 -0.00002 0.00007 -0.00016 -0.00009 2.13578 A14 2.21467 0.00002 -0.00007 0.00014 0.00007 2.21474 A15 1.96988 -0.00004 -0.00022 -0.00002 -0.00025 1.96963 A16 1.87669 0.00000 0.00022 -0.00040 -0.00018 1.87650 A17 1.88634 0.00003 -0.00011 0.00056 0.00044 1.88678 A18 1.93262 0.00002 0.00014 -0.00001 0.00013 1.93276 A19 1.90478 -0.00002 -0.00010 -0.00015 -0.00024 1.90454 A20 1.89144 -0.00000 0.00009 0.00004 0.00013 1.89156 A21 1.91687 -0.00001 -0.00026 0.00021 -0.00005 1.91682 A22 1.92599 0.00003 0.00008 0.00029 0.00037 1.92637 A23 1.86463 -0.00000 -0.00003 0.00003 -0.00000 1.86463 A24 1.90212 0.00000 0.00013 -0.00006 0.00007 1.90219 A25 1.92746 0.00002 0.00014 -0.00019 -0.00004 1.92742 A26 1.92671 -0.00003 -0.00007 -0.00028 -0.00035 1.92636 A27 1.94003 0.00003 0.00003 0.00019 0.00022 1.94025 A28 1.92494 -0.00001 0.00024 0.00007 0.00031 1.92525 A29 1.87967 -0.00001 -0.00005 -0.00009 -0.00014 1.87954 A30 1.92396 -0.00001 -0.00019 -0.00010 -0.00029 1.92367 A31 1.90500 -0.00001 -0.00002 -0.00003 -0.00005 1.90494 A32 1.88888 0.00001 -0.00001 -0.00004 -0.00005 1.88883 A33 1.92529 0.00000 -0.00014 -0.00000 -0.00014 1.92515 A34 1.93277 -0.00001 0.00008 -0.00009 -0.00002 1.93275 A35 1.93132 -0.00001 0.00007 -0.00001 0.00006 1.93138 A36 1.89379 0.00000 -0.00001 0.00003 0.00002 1.89381 A37 1.89062 0.00000 -0.00004 0.00002 -0.00001 1.89060 A38 1.88887 0.00001 0.00003 0.00005 0.00009 1.88896 A39 1.98724 0.00000 0.00000 -0.00001 -0.00001 1.98723 A40 2.14058 0.00003 -0.00001 0.00017 0.00016 2.14074 A41 2.15536 -0.00003 0.00001 -0.00016 -0.00015 2.15521 A42 1.93219 0.00000 0.00001 -0.00003 -0.00002 1.93217 A43 2.10209 -0.00001 0.00004 -0.00005 -0.00001 2.10208 A44 2.24877 0.00001 -0.00004 0.00009 0.00004 2.24881 A45 1.99129 0.00000 -0.00002 -0.00000 -0.00002 1.99127 A46 2.08857 -0.00000 0.00005 -0.00004 0.00001 2.08858 A47 2.20330 0.00000 -0.00002 0.00003 0.00001 2.20331 A48 2.11574 0.00001 -0.00005 0.00002 -0.00003 2.11570 A49 2.09694 -0.00000 0.00007 -0.00004 0.00004 2.09698 A50 2.07051 -0.00000 -0.00002 0.00002 -0.00000 2.07051 A51 2.11133 0.00000 0.00002 -0.00001 0.00001 2.11134 A52 2.09682 0.00000 -0.00005 0.00004 -0.00000 2.09682 A53 2.07498 -0.00000 0.00003 -0.00003 -0.00000 2.07498 A54 2.09247 -0.00001 0.00002 -0.00003 -0.00001 2.09246 A55 2.10043 0.00000 0.00002 -0.00000 0.00002 2.10045 A56 2.09028 0.00000 -0.00005 0.00004 -0.00001 2.09027 A57 2.09638 -0.00002 -0.00000 -0.00006 -0.00006 2.09632 A58 2.09818 0.00001 0.00006 -0.00000 0.00006 2.09824 A59 2.08862 0.00001 -0.00006 0.00006 0.00000 2.08863 A60 2.09287 -0.00000 0.00005 -0.00004 0.00001 2.09288 A61 2.09012 0.00000 -0.00004 0.00005 0.00001 2.09013 A62 2.10019 -0.00000 -0.00001 -0.00001 -0.00002 2.10017 A63 2.11056 0.00000 -0.00001 0.00000 -0.00001 2.11055 A64 2.08034 0.00000 0.00002 0.00006 0.00008 2.08042 A65 2.09227 -0.00000 -0.00000 -0.00007 -0.00007 2.09220 A66 2.10570 -0.00002 0.00004 -0.00003 0.00001 2.10571 A67 2.13525 0.00001 -0.00006 0.00003 -0.00003 2.13521 A68 2.04197 0.00001 0.00003 0.00000 0.00003 2.04200 A69 2.09220 0.00000 -0.00002 0.00003 0.00001 2.09221 A70 2.08969 -0.00001 -0.00004 -0.00004 -0.00008 2.08960 A71 2.10129 0.00000 0.00005 0.00002 0.00007 2.10136 A72 2.06939 0.00001 0.00002 0.00004 0.00006 2.06946 A73 2.07471 0.00001 -0.00001 0.00005 0.00004 2.07475 A74 2.13908 -0.00003 -0.00001 -0.00009 -0.00010 2.13898 A75 2.06201 0.00002 0.00002 0.00007 0.00009 2.06210 A76 2.10075 -0.00002 -0.00002 -0.00008 -0.00010 2.10065 A77 2.12041 -0.00000 0.00000 0.00001 0.00001 2.12042 A78 2.07985 -0.00001 -0.00001 -0.00006 -0.00007 2.07978 A79 2.12031 0.00000 0.00001 0.00001 0.00003 2.12034 A80 2.08301 0.00001 -0.00000 0.00004 0.00004 2.08305 A81 2.07725 -0.00001 -0.00003 -0.00009 -0.00012 2.07713 A82 2.05440 0.00001 0.00004 0.00004 0.00008 2.05448 A83 2.15124 0.00001 -0.00001 0.00005 0.00004 2.15128 A84 3.14066 0.00003 0.00044 0.00091 0.00134 3.14201 A85 3.14030 0.00012 -0.00078 0.00298 0.00220 3.14250 D1 0.00081 -0.00004 0.00010 -0.00164 -0.00154 -0.00073 D2 3.13884 -0.00003 -0.00061 -0.00149 -0.00210 3.13674 D3 0.00390 0.00004 -0.00002 0.00151 0.00149 0.00538 D4 -3.12171 0.00002 -0.00023 0.00103 0.00080 -3.12091 D5 1.22674 -0.00001 -0.00046 0.00002 -0.00044 1.22630 D6 -0.87062 -0.00002 -0.00051 -0.00023 -0.00073 -0.87136 D7 -2.96563 -0.00000 -0.00045 -0.00007 -0.00052 -2.96615 D8 0.00990 0.00003 -0.00009 0.00088 0.00079 0.01069 D9 3.03979 0.00003 -0.00030 0.00168 0.00138 3.04118 D10 -0.01226 -0.00004 0.00011 -0.00098 -0.00087 -0.01313 D11 -3.13659 -0.00001 -0.00005 0.00015 0.00010 -3.13649 D12 -3.03257 -0.00004 0.00040 -0.00191 -0.00150 -3.03407 D13 0.12629 -0.00001 0.00025 -0.00078 -0.00053 0.12576 D14 -1.34889 0.00002 0.00017 0.00008 0.00025 -1.34864 D15 2.79774 0.00001 -0.00001 0.00038 0.00037 2.79812 D16 0.75931 -0.00001 -0.00017 0.00026 0.00009 0.75940 D17 1.65860 0.00001 -0.00012 0.00107 0.00095 1.65955 D18 -0.47794 0.00000 -0.00031 0.00138 0.00107 -0.47687 D19 -2.51638 -0.00001 -0.00047 0.00126 0.00079 -2.51559 D20 -0.00484 -0.00002 0.00004 -0.00054 -0.00050 -0.00534 D21 3.12658 -0.00001 0.00000 -0.00028 -0.00028 3.12631 D22 -0.00212 -0.00001 0.00002 -0.00002 0.00001 -0.00211 D23 -3.13333 -0.00001 0.00006 -0.00028 -0.00022 -3.13354 D24 0.00849 0.00003 -0.00008 0.00059 0.00051 0.00900 D25 3.13185 -0.00000 0.00009 -0.00060 -0.00051 3.13134 D26 -0.00530 0.00003 -0.00016 0.00129 0.00113 -0.00417 D27 3.13989 0.00002 0.00056 0.00113 0.00170 3.14159 D28 0.00848 0.00000 0.00014 -0.00009 0.00006 0.00853 D29 -3.14014 -0.00001 0.00032 -0.00071 -0.00040 -3.14054 D30 1.22292 -0.00001 -0.00038 0.00002 -0.00036 1.22255 D31 -2.94846 0.00002 -0.00036 0.00047 0.00011 -2.94835 D32 -0.82916 -0.00001 -0.00027 -0.00003 -0.00030 -0.82947 D33 -2.95538 -0.00002 -0.00016 -0.00052 -0.00068 -2.95605 D34 -0.84357 0.00001 -0.00013 -0.00007 -0.00020 -0.84378 D35 1.27573 -0.00001 -0.00005 -0.00057 -0.00062 1.27511 D36 -0.87474 -0.00002 -0.00003 -0.00057 -0.00059 -0.87534 D37 1.23706 0.00001 -0.00000 -0.00012 -0.00012 1.23694 D38 -2.92682 -0.00001 0.00008 -0.00062 -0.00053 -2.92735 D39 -0.99259 0.00000 -0.00014 -0.00041 -0.00054 -0.99313 D40 1.14684 -0.00000 -0.00019 -0.00036 -0.00055 1.14629 D41 -3.07854 -0.00000 -0.00010 -0.00042 -0.00052 -3.07907 D42 -3.09881 -0.00000 0.00005 -0.00081 -0.00076 -3.09957 D43 -0.95938 -0.00001 -0.00001 -0.00076 -0.00076 -0.96015 D44 1.09842 -0.00001 0.00008 -0.00082 -0.00074 1.09768 D45 1.06462 -0.00000 -0.00017 -0.00037 -0.00053 1.06409 D46 -3.07914 -0.00001 -0.00022 -0.00032 -0.00054 -3.07968 D47 -1.02134 -0.00001 -0.00013 -0.00038 -0.00051 -1.02185 D48 0.01824 0.00000 0.00064 -0.00050 0.00014 0.01838 D49 -3.09746 -0.00000 0.00041 -0.00072 -0.00031 -3.09776 D50 2.10221 -0.00000 0.00039 -0.00034 0.00005 2.10227 D51 -1.01348 -0.00001 0.00016 -0.00055 -0.00039 -1.01387 D52 -2.07631 -0.00001 0.00060 -0.00071 -0.00011 -2.07642 D53 1.09118 -0.00002 0.00037 -0.00092 -0.00056 1.09062 D54 1.02196 -0.00000 0.00027 -0.00026 0.00001 1.02197 D55 3.11873 -0.00000 0.00022 -0.00029 -0.00007 3.11866 D56 -1.06991 -0.00000 0.00035 -0.00028 0.00007 -1.06984 D57 -1.11803 0.00000 0.00007 -0.00040 -0.00033 -1.11836 D58 0.97873 0.00000 0.00002 -0.00043 -0.00041 0.97833 D59 3.07328 -0.00000 0.00016 -0.00043 -0.00027 3.07302 D60 3.09275 0.00000 0.00021 -0.00027 -0.00006 3.09269 D61 -1.09367 0.00000 0.00017 -0.00030 -0.00013 -1.09380 D62 1.00088 0.00000 0.00030 -0.00030 0.00000 1.00089 D63 2.27363 -0.00001 0.00385 0.00012 0.00397 2.27760 D64 -0.87186 0.00000 0.00307 0.00029 0.00335 -0.86851 D65 -1.86072 0.00001 0.00393 0.00033 0.00426 -1.85647 D66 1.27696 0.00003 0.00314 0.00050 0.00364 1.28060 D67 0.22150 0.00000 0.00378 0.00021 0.00399 0.22550 D68 -2.92399 0.00002 0.00300 0.00038 0.00337 -2.92062 D69 -0.00776 -0.00003 -0.00006 -0.00115 -0.00121 -0.00896 D70 3.14141 -0.00002 -0.00025 -0.00047 -0.00072 3.14068 D71 3.11614 -0.00001 0.00017 -0.00062 -0.00045 3.11569 D72 -0.01788 -0.00000 -0.00002 0.00006 0.00004 -0.01784 D73 3.00669 0.00001 -0.00070 0.00063 -0.00007 3.00661 D74 -0.13502 0.00000 -0.00051 0.00028 -0.00023 -0.13526 D75 -0.14286 -0.00000 -0.00050 -0.00008 -0.00058 -0.14344 D76 2.99862 -0.00001 -0.00031 -0.00043 -0.00075 2.99787 D77 3.13714 -0.00000 0.00022 -0.00036 -0.00014 3.13700 D78 -0.01587 -0.00000 0.00012 -0.00017 -0.00005 -0.01592 D79 -0.00433 0.00000 0.00003 -0.00001 0.00002 -0.00431 D80 3.12584 0.00000 -0.00006 0.00017 0.00011 3.12595 D81 -3.13860 0.00001 -0.00025 0.00040 0.00014 -3.13846 D82 -0.00288 0.00000 -0.00014 0.00018 0.00004 -0.00284 D83 0.00288 0.00000 -0.00007 0.00006 -0.00001 0.00286 D84 3.13860 -0.00000 0.00004 -0.00016 -0.00012 3.13848 D85 0.00278 0.00000 0.00002 0.00002 0.00004 0.00282 D86 3.13906 0.00000 -0.00005 0.00008 0.00003 3.13909 D87 -3.12753 -0.00000 0.00011 -0.00016 -0.00005 -3.12758 D88 0.00875 -0.00000 0.00004 -0.00010 -0.00005 0.00870 D89 3.14029 -0.00001 -0.00004 -0.00012 -0.00016 3.14014 D90 0.00028 -0.00000 -0.00003 -0.00007 -0.00010 0.00018 D91 0.00398 -0.00001 0.00003 -0.00018 -0.00015 0.00383 D92 -3.13603 -0.00000 0.00004 -0.00013 -0.00010 -3.13613 D93 3.14146 0.00001 0.00000 0.00016 0.00016 -3.14156 D94 0.00174 0.00001 -0.00004 0.00016 0.00012 0.00185 D95 -0.00171 0.00001 -0.00000 0.00011 0.00011 -0.00161 D96 -3.14144 0.00000 -0.00005 0.00011 0.00006 -3.14138 D97 0.00011 -0.00000 0.00006 -0.00011 -0.00005 0.00006 D98 -3.13558 0.00000 -0.00006 0.00012 0.00006 -3.13552 D99 3.13982 -0.00000 0.00010 -0.00010 -0.00000 3.13981 D100 0.00413 0.00000 -0.00002 0.00012 0.00010 0.00424 D101 -3.12307 -0.00001 -0.00016 -0.00037 -0.00053 -3.12360 D102 0.01467 -0.00001 -0.00023 -0.00022 -0.00046 0.01421 D103 -0.00603 0.00000 0.00006 -0.00017 -0.00011 -0.00614 D104 3.13171 0.00000 -0.00002 -0.00002 -0.00004 3.13167 D105 0.00798 -0.00001 0.00000 0.00045 0.00046 0.00843 D106 3.12257 0.00001 0.00013 0.00040 0.00054 3.12311 D107 -3.10861 -0.00001 -0.00022 0.00024 0.00003 -3.10858 D108 0.00598 0.00000 -0.00009 0.00020 0.00011 0.00609 D109 -3.14095 -0.00000 -0.00006 0.00014 0.00008 -3.14087 D110 0.00127 -0.00000 -0.00003 0.00003 -0.00000 0.00127 D111 0.00452 -0.00000 0.00002 -0.00001 0.00001 0.00453 D112 -3.13644 -0.00000 0.00005 -0.00012 -0.00007 -3.13651 D113 -3.13705 -0.00000 0.00005 -0.00002 0.00004 -3.13702 D114 -0.00049 0.00000 -0.00000 -0.00007 -0.00007 -0.00057 D115 0.00391 0.00000 0.00002 0.00010 0.00012 0.00402 D116 3.14047 0.00000 -0.00004 0.00004 0.00000 3.14047 D117 -0.00403 0.00000 -0.00004 -0.00008 -0.00012 -0.00414 D118 3.13194 0.00000 0.00003 -0.00012 -0.00009 3.13185 D119 -3.14053 -0.00000 0.00002 -0.00002 -0.00000 -3.14053 D120 -0.00456 0.00000 0.00008 -0.00006 0.00002 -0.00454 D121 3.11400 0.00001 0.00021 -0.00012 0.00008 3.11408 D122 -0.00093 -0.00000 0.00008 -0.00007 0.00000 -0.00092 D123 -0.02209 0.00001 0.00014 -0.00008 0.00006 -0.02203 D124 -3.13702 -0.00000 0.00001 -0.00003 -0.00002 -3.13704 Item Value Threshold Converged? Maximum Force 0.000117 0.000002 NO RMS Force 0.000016 0.000001 NO Maximum Displacement 0.016695 0.000006 NO RMS Displacement 0.002917 0.000004 NO Predicted change in Energy=-6.340184D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.888535 8.123006 6.737824 2 9 0 -1.800473 10.943781 2.997707 3 9 0 2.389321 9.342774 -0.059233 4 8 0 1.184194 8.322508 4.466296 5 7 0 1.089626 11.288591 4.951062 6 7 0 2.379533 11.056714 5.309605 7 7 0 2.210176 12.977326 4.098206 8 7 0 -0.463859 7.306734 6.530036 9 7 0 3.547116 3.957888 12.093702 10 6 0 2.998909 12.100927 4.774681 11 6 0 1.015074 12.425124 4.227004 12 6 0 0.044591 10.326165 5.218253 13 6 0 0.056050 9.133288 4.226199 14 6 0 -1.258140 8.305850 4.410188 15 6 0 -1.271906 7.081566 3.495946 16 6 0 -1.412613 7.885471 5.842013 17 6 0 -2.155183 7.393441 8.102710 18 6 0 -0.861187 7.023188 7.819695 19 6 0 2.795410 4.481566 11.367324 20 6 0 0.073878 6.373695 8.739600 21 6 0 -0.235586 6.214691 10.100010 22 6 0 0.649796 5.595179 10.963841 23 6 0 1.879837 5.118355 10.482009 24 6 0 2.201975 5.274550 9.125324 25 6 0 1.306782 5.894882 8.269916 26 6 0 0.170140 9.633770 2.796121 27 6 0 1.243291 9.248820 1.991111 28 6 0 1.342892 9.732200 0.695217 29 6 0 0.409083 10.599266 0.148436 30 6 0 -0.661946 10.995808 0.942299 31 6 0 -0.758888 10.511081 2.236133 32 1 0 4.065900 12.235690 4.888201 33 1 0 0.078964 12.804941 3.839890 34 1 0 1.025423 7.878040 5.318163 35 1 0 -2.099664 8.956343 4.151759 36 1 0 -2.711455 7.265564 9.020091 37 1 0 -1.175999 6.588832 10.492381 38 1 0 0.401367 5.479793 12.013399 39 1 0 3.151611 4.906587 8.751613 40 1 0 1.554017 6.010229 7.220248 41 1 0 1.995263 8.576684 2.384360 42 1 0 0.522505 10.956012 -0.868588 43 1 0 -1.418261 11.678773 0.572727 44 1 0 -0.909240 10.856130 5.174773 45 1 0 0.182706 9.948218 6.234078 46 1 0 -0.410363 6.442971 3.704541 47 1 0 -2.181826 6.496415 3.646780 48 1 0 -1.229664 7.383581 2.446310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.809276 0.000000 3 F 8.691581 5.427934 0.000000 4 O 4.667630 4.235099 4.793087 0.000000 5 N 5.388805 3.505305 5.529779 3.006924 0.000000 6 N 6.196692 4.778082 5.635787 3.100949 1.358742 7 N 7.518568 4.629439 5.525066 4.780739 2.198822 8 N 2.566813 5.243281 7.463548 2.829646 4.556497 9 N 9.351537 12.654507 13.342838 9.100035 10.525958 10 C 7.371552 5.246969 5.598726 4.202944 2.082393 11 C 6.328555 3.410697 5.455388 4.113067 1.349639 12 C 3.970672 2.952377 5.858043 2.424619 1.445598 13 C 3.999939 2.869452 4.883950 1.409866 2.497807 14 C 2.847721 3.041038 5.861305 2.443035 3.834227 15 C 3.769332 3.929927 5.581840 2.917866 5.039172 16 C 1.742770 4.194493 7.169598 2.971028 4.316969 17 C 1.712595 6.228306 9.543045 5.023754 5.969411 18 C 2.547584 6.285290 8.833107 4.137281 5.498035 19 C 8.185327 11.529651 12.424268 8.060585 9.508612 20 C 3.980337 7.574181 9.570588 4.826158 6.288161 21 C 4.688720 8.675014 10.949212 6.180404 7.349307 22 C 6.063737 9.903062 11.771939 7.066964 8.292280 23 C 6.766403 10.173251 11.367632 6.851227 8.323918 24 C 6.302947 9.257832 10.046971 5.659722 7.404760 25 C 4.991245 7.933637 9.079349 4.513969 6.336722 26 C 5.212958 2.374885 3.628014 2.353126 2.868390 27 C 6.393022 3.626379 2.350770 2.643499 3.597997 28 C 7.550337 4.080457 1.347538 4.029076 4.538580 29 C 7.773429 3.622040 2.354408 4.942504 4.899339 30 C 6.840966 2.350245 3.611899 4.793050 4.384507 31 C 5.523000 1.360927 4.067537 3.679545 3.375257 32 H 8.288514 6.297407 5.971346 4.878035 3.123965 33 H 6.254966 2.775873 5.703289 4.658984 2.134352 34 H 4.170673 4.771684 5.737774 0.973878 3.430852 35 H 2.829223 2.317598 6.167071 3.359228 4.031109 36 H 2.444444 7.115356 10.619173 6.085250 6.869496 37 H 4.402632 8.690552 11.473110 6.699989 7.610980 38 H 6.755865 10.769678 12.830550 8.102630 9.170194 39 H 7.133307 9.699396 9.894031 5.822644 7.708823 40 H 4.942957 7.309062 8.049499 3.614921 5.764197 41 H 6.558198 4.515191 2.591008 2.248754 3.842209 42 H 8.804467 4.510500 2.596650 5.986165 5.856668 43 H 7.267298 2.562582 4.511534 5.761699 5.060786 44 H 3.718966 2.354060 6.369110 3.362089 2.057312 45 H 3.608003 3.924059 6.696377 2.602107 2.065244 46 H 4.262003 4.763330 5.514805 2.579834 5.223391 47 H 3.563677 4.510630 6.536947 3.916161 5.947142 48 H 4.660010 3.647586 4.818012 3.284607 5.186713 6 7 8 9 10 6 N 0.000000 7 N 2.277042 0.000000 8 N 4.861757 6.724573 0.000000 9 N 9.888406 12.127063 7.632632 0.000000 10 C 1.326706 1.359336 6.168980 10.962558 0.000000 11 C 2.215021 1.322794 5.804233 11.831749 2.083424 12 C 2.448265 3.601794 3.331105 10.004722 3.474842 13 C 3.204982 4.408319 2.985677 10.043402 4.215227 14 C 4.648533 5.826597 2.474443 10.051450 5.714711 15 C 5.694221 6.873688 3.147910 10.339330 6.713345 16 C 4.971982 6.487869 1.307076 8.894293 6.194416 17 C 6.464105 8.140773 2.311146 7.761911 7.733101 18 C 5.750839 7.663844 1.378944 6.862678 7.067947 19 C 8.949943 11.196451 6.481031 1.169157 10.077648 20 C 6.245925 8.349506 2.458027 5.399029 7.554970 21 C 7.296027 9.366783 3.740238 4.834957 8.571397 22 C 8.049269 10.201363 4.881421 3.514509 9.281636 23 C 7.890980 10.130423 5.089204 2.593080 9.087475 24 C 6.929982 9.198083 4.239335 3.514865 8.134040 25 C 6.046383 8.269238 2.855815 4.836568 7.320857 26 C 3.636453 4.127535 4.445129 11.404588 4.243053 27 C 3.946128 4.390498 5.223782 11.634601 4.354879 28 C 4.911367 4.781564 6.572088 12.966370 4.999528 29 C 5.543428 4.949726 7.233783 14.023001 5.510384 30 C 5.322374 4.704811 6.698605 13.842049 5.413899 31 C 4.426469 4.285443 5.365863 12.595939 4.805504 32 H 2.100334 2.148913 6.892674 10.986829 1.081443 33 H 3.241755 2.153720 6.145065 12.586654 3.145720 34 H 3.455091 5.375375 2.003244 8.224018 4.692845 35 H 5.080883 5.894565 3.324646 10.951947 6.022615 36 H 7.352461 9.003979 3.354662 7.717351 8.603051 37 H 7.711352 9.652177 4.089341 5.638609 8.972465 38 H 8.941815 11.051474 5.844108 3.495480 10.148186 39 H 7.089964 9.363617 4.875216 3.496572 8.221790 40 H 5.458850 7.662776 2.495825 5.651116 6.720499 41 H 3.854253 4.727484 4.984644 10.863372 4.375069 42 H 6.452035 5.621653 8.308416 15.038052 6.268165 43 H 6.103130 5.223102 7.450848 14.730917 6.111139 44 H 3.297641 3.922910 3.825351 10.738549 4.121070 45 H 2.628585 4.224699 2.735521 9.029868 3.833404 46 H 5.625511 7.051241 2.955059 9.602881 6.691846 47 H 6.660879 7.841918 3.452708 10.517386 7.715097 48 H 5.892085 6.771355 4.155620 11.297132 6.749481 11 12 13 14 15 11 C 0.000000 12 C 2.515957 0.000000 13 C 3.428690 1.551534 0.000000 14 C 4.708447 2.536089 1.563841 0.000000 15 C 5.858185 3.902169 2.550744 1.528037 0.000000 16 C 5.395402 2.910242 2.514929 1.500234 2.483967 17 C 7.098553 4.664758 4.789984 3.907927 4.701033 18 C 6.753421 4.300883 4.266972 3.664359 4.343604 19 C 10.828383 8.918375 8.951998 8.913930 9.233723 20 C 7.607179 5.293653 5.290223 4.924561 5.459681 21 C 8.638624 6.388605 6.565433 6.147571 6.740852 22 C 9.600341 7.467281 7.633253 7.344271 7.853135 23 C 9.657213 7.628666 7.653825 7.541487 7.911558 24 C 8.748312 6.740795 6.595170 6.587387 6.857335 25 C 7.685980 5.526486 5.329470 5.223896 5.554155 26 C 3.248538 2.522280 1.519415 2.531515 3.013800 27 C 3.891041 3.607215 2.533477 3.605313 3.645234 28 C 4.453405 4.743019 3.805587 4.754035 4.659089 29 C 4.509512 5.090234 4.347629 5.118782 5.138654 30 C 3.955329 4.385362 3.842981 4.429174 4.713221 31 C 3.282387 3.093996 2.553977 3.136688 3.689429 32 H 3.127396 4.463872 5.112930 6.634572 7.549539 33 H 1.081860 2.836441 3.691991 4.728098 5.890685 34 H 4.676185 2.639191 1.925543 2.494413 3.038513 35 H 4.662585 2.758922 2.164244 1.094574 2.151758 36 H 7.967545 5.605091 5.841992 4.944242 5.711597 37 H 8.838442 6.578292 6.874390 6.320441 7.014420 38 H 10.451900 8.353959 8.608586 8.279455 8.826807 39 H 9.031349 7.177049 6.922924 7.060372 7.205558 40 H 7.099355 4.991358 4.578398 4.590701 4.796251 41 H 4.377967 3.859631 2.731799 3.842129 3.761036 42 H 5.325971 6.137975 5.431092 6.169241 6.105768 43 H 4.453302 5.054740 4.690517 5.111591 5.449857 44 H 2.657629 1.092037 2.190835 2.685191 4.146964 45 H 3.294882 1.092621 2.170652 2.846047 4.222671 46 H 6.171790 4.192553 2.779833 2.164944 1.092507 47 H 6.760652 4.700366 3.506695 2.170263 1.092295 48 H 5.798869 4.238655 2.807586 2.169840 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429867 0.000000 18 C 2.226842 1.375358 0.000000 19 C 7.734538 6.606443 5.693524 0.000000 20 C 3.590422 2.532631 1.463699 4.229872 0.000000 21 C 4.723075 3.010566 2.498976 3.714397 1.404195 22 C 5.977632 4.391779 3.769341 2.450835 2.425905 23 C 6.326667 5.207539 4.269604 1.423923 2.805950 24 C 5.537353 4.951794 3.761032 2.451031 2.426046 25 C 4.153585 3.776087 2.485128 3.715832 1.403537 26 C 3.852157 6.211770 5.754569 10.339379 6.779550 27 C 4.872576 7.234894 6.584425 10.632458 7.428053 28 C 6.123130 8.519229 7.934412 11.982188 8.809202 29 C 6.565065 8.951159 8.558629 12.999395 9.579975 30 C 5.851914 8.153422 7.944808 12.769879 9.094134 31 C 4.508165 6.788670 6.584225 11.505074 7.752841 32 H 7.060331 8.513655 7.748550 10.184283 8.070471 33 H 5.516746 7.242056 7.081765 11.546424 8.085055 34 H 2.493691 4.254972 3.247727 7.159695 3.856776 35 H 2.115600 4.249206 4.327201 9.800498 5.695844 36 H 3.488761 1.080454 2.218826 6.601947 2.938058 37 H 4.833548 2.704945 2.725991 4.580195 2.163497 38 H 6.867592 5.048909 4.643626 2.673072 3.409409 39 H 6.178322 5.896404 4.631525 2.673848 3.409544 40 H 3.770538 4.055882 2.686751 4.590872 2.152057 41 H 4.903749 7.164202 6.333681 9.904739 6.995281 42 H 7.629225 10.017291 9.636803 14.028617 10.654397 43 H 6.492653 8.695273 8.631532 13.641046 9.852317 44 H 3.086001 4.702702 4.657184 9.628456 5.810915 45 H 2.636983 3.935022 3.487075 7.941078 4.366543 46 H 2.766605 4.826146 4.180238 8.534772 5.058766 47 H 2.709283 4.545402 4.408491 9.404217 5.571362 48 H 3.437465 5.731626 5.398048 10.208202 6.505735 21 22 23 24 25 21 C 0.000000 22 C 1.383438 0.000000 23 C 2.413067 1.404465 0.000000 24 C 2.788473 2.427387 1.403127 0.000000 25 C 2.414626 2.789029 2.413450 1.384884 0.000000 26 C 8.074745 9.124250 9.076613 7.949211 6.725598 27 C 8.783351 9.706246 9.463682 8.222584 7.118731 28 C 10.164378 11.092337 10.833151 9.574725 8.491312 29 C 10.893756 11.919388 11.789242 10.590164 9.428443 30 C 10.339465 11.459440 11.489611 10.387335 9.142719 31 C 8.976267 10.115501 10.199942 9.145978 7.872917 32 H 9.050866 9.627022 9.312680 8.359718 7.697699 33 H 9.095023 10.151709 10.317194 9.441916 8.299493 34 H 5.217560 6.101329 5.917025 4.759927 3.567201 35 H 6.809782 8.078453 8.404680 7.536315 6.159191 36 H 2.898358 4.226861 5.275193 5.302547 4.311352 37 H 1.085502 2.131466 3.391245 3.873873 3.403692 38 H 2.146356 1.084714 2.159090 3.409589 3.873724 39 H 3.873295 3.409866 2.157898 1.084834 2.147593 40 H 3.396691 3.873547 3.397157 2.142518 1.084543 41 H 8.371795 9.181892 8.805979 7.509155 6.504294 42 H 11.973511 12.990808 12.835756 11.617999 10.475800 43 H 11.046449 12.217292 12.333304 11.281272 10.006297 44 H 6.801082 7.976308 8.298660 7.512692 6.253370 45 H 5.390698 6.444981 6.652273 5.854905 4.673084 46 H 6.401928 7.385129 7.275555 6.129796 4.908324 47 H 6.746213 7.897448 8.069480 7.122156 5.822853 48 H 7.805998 8.903880 8.909135 7.799575 6.524122 26 27 28 29 30 26 C 0.000000 27 C 1.395664 0.000000 28 C 2.408076 1.386693 0.000000 29 C 2.828341 2.432089 1.386641 0.000000 30 C 2.446256 2.789606 2.382673 1.390888 0.000000 31 C 1.395118 2.379507 2.720028 2.393828 1.385050 32 H 5.130667 5.028086 5.591363 6.206091 6.281718 33 H 3.339775 4.173684 4.574737 4.312866 3.495417 34 H 3.189795 3.604966 4.991025 5.874609 5.631685 35 H 2.729226 3.991152 4.939720 5.001961 4.065352 36 H 7.256018 8.305413 9.582565 9.977856 9.130495 37 H 8.385473 9.230390 10.592922 11.206841 10.530421 38 H 10.112725 10.740608 12.127270 12.922323 12.414762 39 H 8.167210 8.258394 9.563656 10.674395 10.611655 40 H 5.883712 6.158644 7.514897 8.507683 8.317400 41 H 2.148965 1.082531 2.148024 3.406782 3.872010 42 H 3.911851 3.407626 2.148543 1.083729 2.164214 43 H 3.412995 3.873027 3.380550 2.164381 1.083991 44 H 2.883957 4.165637 5.138262 5.202693 4.241992 45 H 3.452330 4.429081 5.663185 6.124553 5.460202 46 H 3.367997 3.680109 4.790507 5.531018 5.331191 47 H 4.012276 4.695572 5.621892 5.982024 5.465234 48 H 2.673045 3.130788 3.898768 4.278593 3.953801 31 32 33 34 35 31 C 0.000000 32 H 5.769430 0.000000 33 H 2.921614 4.161570 0.000000 34 H 4.428948 5.330899 5.230242 0.000000 35 H 2.807938 7.022154 4.433440 3.505625 0.000000 36 H 7.769684 9.365213 8.081190 5.295626 5.189767 37 H 9.150063 9.527400 9.190788 5.768956 6.830941 38 H 11.056897 10.480430 10.980346 7.139133 8.952482 39 H 9.442131 8.335324 9.795417 5.013859 8.070630 40 H 7.102718 7.106642 7.731152 2.717730 5.607549 41 H 3.368858 4.893371 4.865072 3.167948 4.476189 42 H 3.388100 6.879959 5.077897 6.928400 6.006525 43 H 2.136632 7.000678 3.766204 6.552582 4.548121 44 H 2.962645 5.170815 2.560532 3.554222 2.464317 45 H 4.145718 4.703521 3.728775 2.415514 3.244855 46 H 4.339033 7.415765 6.382196 2.593199 3.061174 47 H 4.486894 8.574059 6.704175 3.871544 2.512569 48 H 3.169710 7.586093 5.748541 3.684759 2.477708 36 37 38 39 40 36 H 0.000000 37 H 2.232314 0.000000 38 H 4.673171 2.455921 0.000000 39 H 6.325535 4.958673 4.304841 0.000000 40 H 4.796827 4.300538 4.958252 2.472936 0.000000 41 H 8.240458 8.930200 10.239611 7.439668 5.492468 42 H 11.039198 12.289378 13.998187 11.664305 9.536984 43 H 9.618042 11.151939 13.138774 11.560295 9.228021 44 H 5.561171 6.823339 8.797130 8.042472 5.808128 45 H 4.830598 5.591485 7.308570 6.369491 4.284948 46 H 5.850364 6.832442 8.403793 6.365617 4.050463 47 H 5.453859 6.919718 8.815142 7.551982 5.192550 48 H 6.739750 8.085405 9.890089 8.067708 5.694336 41 42 43 44 45 41 H 0.000000 42 H 4.290907 0.000000 43 H 4.955513 2.523162 0.000000 44 H 4.628002 6.211448 4.702624 0.000000 45 H 4.470659 7.181850 6.132602 1.771659 0.000000 46 H 3.476009 6.492402 6.183667 4.678293 4.363146 47 H 4.834179 6.898548 6.073687 4.791800 4.919356 48 H 3.439112 5.178891 4.689836 4.427841 4.787415 46 47 48 46 H 0.000000 47 H 1.773210 0.000000 48 H 1.771763 1.770537 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): 0.2419542 0.0696781 0.0645843 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 3124.7435016437 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-28393.chk" B after Tr= 0.000083 -0.001137 0.001091 Rot= 1.000000 0.000036 -0.000010 -0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 590. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2408 617. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 590. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2345 81. Error on total polarization charges = 0.00904 SCF Done: E(RM06L) = -1795.28692294 A.U. after 8 cycles NFock= 8 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 -0.000024255 -0.000065675 -0.000018880 2 9 -0.000026042 0.000008755 -0.000014675 3 9 -0.000003060 0.000003125 0.000002468 4 8 -0.000004210 -0.000028713 -0.000041284 5 7 0.000077072 -0.000027696 -0.000018805 6 7 -0.000011645 0.000024420 0.000035191 7 7 0.000003415 0.000012003 -0.000010207 8 7 0.000009260 -0.000048249 0.000016470 9 7 0.000000052 0.000008225 0.000051103 10 6 -0.000007113 -0.000025288 -0.000015200 11 6 -0.000016882 0.000038908 0.000053913 12 6 -0.000046192 0.000021732 0.000000891 13 6 0.000008492 -0.000008161 -0.000009560 14 6 -0.000028680 0.000006774 -0.000006997 15 6 0.000009127 -0.000000081 0.000023731 16 6 0.000020947 0.000043982 -0.000013081 17 6 0.000019924 0.000050085 0.000019433 18 6 -0.000008267 -0.000021082 -0.000018793 19 6 0.000031208 -0.000029586 -0.000096763 20 6 0.000005011 0.000001018 0.000000573 21 6 -0.000009638 0.000001759 -0.000001569 22 6 0.000010423 -0.000002849 0.000007989 23 6 -0.000032996 0.000019283 0.000038693 24 6 0.000030981 -0.000011437 0.000002610 25 6 -0.000014385 0.000008155 0.000004494 26 6 -0.000009658 0.000013268 0.000013534 27 6 -0.000012590 0.000003471 -0.000013289 28 6 0.000013433 -0.000013945 -0.000002200 29 6 -0.000015280 0.000005607 0.000016047 30 6 -0.000012488 0.000008276 -0.000010681 31 6 0.000032538 0.000006790 0.000011112 32 1 -0.000002791 -0.000001187 -0.000009972 33 1 -0.000003075 -0.000018634 -0.000015190 34 1 -0.000000040 0.000018816 0.000016567 35 1 0.000010818 -0.000010997 0.000005645 36 1 0.000001444 0.000010969 0.000001595 37 1 0.000005127 0.000000501 -0.000003274 38 1 0.000005010 0.000000671 -0.000006342 39 1 -0.000004908 0.000000528 -0.000000009 40 1 0.000000474 -0.000003427 0.000001978 41 1 0.000006367 -0.000006317 0.000000809 42 1 -0.000002665 -0.000001808 -0.000003914 43 1 0.000002544 -0.000002268 -0.000000334 44 1 0.000007985 -0.000020134 0.000007664 45 1 0.000002402 0.000019970 -0.000006796 46 1 -0.000003414 0.000000181 -0.000002875 47 1 -0.000005394 0.000001227 0.000004184 48 1 -0.000008386 0.000009036 0.000003997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096763 RMS 0.000020834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096394 RMS 0.000013777 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 9 10 11 12 15 13 18 17 19 20 21 22 23 24 25 DE= -3.16D-07 DEPred=-6.34D-07 R= 4.99D-01 Trust test= 4.99D-01 RLast= 1.14D-02 DXMaxT set to 1.41D-01 ITU= 0 1 1 0 1 0 -1 -1 0 -1 -1 -1 1 1 1 1 1 1 1 0 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00188 0.00311 0.00363 0.00596 0.00731 Eigenvalues --- 0.00845 0.01195 0.01284 0.01342 0.01634 Eigenvalues --- 0.01748 0.01819 0.01885 0.02018 0.02047 Eigenvalues --- 0.02120 0.02133 0.02141 0.02173 0.02175 Eigenvalues --- 0.02186 0.02205 0.02209 0.02219 0.02230 Eigenvalues --- 0.02236 0.02243 0.02252 0.02257 0.02280 Eigenvalues --- 0.02410 0.02436 0.02494 0.02620 0.03456 Eigenvalues --- 0.03835 0.04564 0.04777 0.05049 0.05495 Eigenvalues --- 0.05574 0.05631 0.05823 0.06044 0.06268 Eigenvalues --- 0.07137 0.08278 0.09257 0.09603 0.12663 Eigenvalues --- 0.15242 0.15665 0.15928 0.15987 0.15999 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16011 Eigenvalues --- 0.16012 0.16045 0.16070 0.16321 0.16779 Eigenvalues --- 0.18690 0.20121 0.20421 0.21878 0.22039 Eigenvalues --- 0.22540 0.22975 0.23361 0.23490 0.23773 Eigenvalues --- 0.24348 0.24535 0.24816 0.24965 0.24996 Eigenvalues --- 0.25014 0.25286 0.25454 0.25795 0.26591 Eigenvalues --- 0.28128 0.28825 0.29546 0.30045 0.30620 Eigenvalues --- 0.31688 0.33580 0.34361 0.34414 0.34482 Eigenvalues --- 0.34550 0.34699 0.35063 0.35212 0.35268 Eigenvalues --- 0.35398 0.35429 0.35483 0.35513 0.35532 Eigenvalues --- 0.35713 0.35741 0.35953 0.36358 0.37915 Eigenvalues --- 0.38898 0.39144 0.41445 0.41746 0.42295 Eigenvalues --- 0.42958 0.44057 0.44440 0.45190 0.45941 Eigenvalues --- 0.46584 0.46721 0.46896 0.47069 0.47300 Eigenvalues --- 0.47635 0.48014 0.49257 0.50160 0.51083 Eigenvalues --- 0.51795 0.53121 0.53654 0.54741 0.58488 Eigenvalues --- 0.63512 0.66062 1.22383 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 RFO step: Lambda=-4.34510422D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.74595 0.32953 -0.01713 -0.01707 -0.05386 RFO-DIIS coefs: 0.01529 -0.00272 Iteration 1 RMS(Cart)= 0.00087695 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29336 -0.00000 0.00004 -0.00000 0.00004 3.29340 R2 3.23634 -0.00001 0.00001 -0.00003 -0.00003 3.23631 R3 2.57178 0.00001 0.00001 0.00000 0.00002 2.57180 R4 2.54648 -0.00000 -0.00001 0.00000 -0.00001 2.54647 R5 2.66426 -0.00000 -0.00005 0.00006 0.00001 2.66427 R6 1.84036 0.00001 -0.00002 0.00002 -0.00000 1.84036 R7 2.56765 -0.00002 0.00000 -0.00001 -0.00001 2.56764 R8 2.55045 -0.00000 0.00001 -0.00001 0.00000 2.55045 R9 2.73178 0.00003 -0.00004 0.00008 0.00004 2.73182 R10 2.50711 -0.00000 -0.00001 0.00000 -0.00000 2.50711 R11 2.56877 0.00001 -0.00002 0.00003 0.00001 2.56878 R12 2.49972 -0.00000 -0.00001 -0.00000 -0.00001 2.49971 R13 2.47001 0.00004 -0.00004 0.00006 0.00002 2.47004 R14 2.60583 0.00000 -0.00000 0.00001 0.00001 2.60584 R15 2.20939 0.00003 -0.00002 0.00003 0.00002 2.20940 R16 2.04363 -0.00000 0.00000 -0.00001 -0.00001 2.04362 R17 2.04442 0.00000 0.00001 -0.00000 0.00000 2.04442 R18 2.93197 0.00003 -0.00004 0.00012 0.00008 2.93206 R19 2.06365 -0.00002 0.00001 -0.00005 -0.00004 2.06362 R20 2.06475 -0.00001 0.00002 -0.00005 -0.00003 2.06473 R21 2.95523 0.00002 -0.00003 0.00008 0.00005 2.95528 R22 2.87128 0.00001 0.00000 0.00001 0.00001 2.87129 R23 2.88757 -0.00002 0.00002 -0.00007 -0.00006 2.88751 R24 2.83503 -0.00000 0.00000 -0.00002 -0.00002 2.83501 R25 2.06844 -0.00002 0.00002 -0.00004 -0.00003 2.06842 R26 2.06454 -0.00000 -0.00001 -0.00000 -0.00001 2.06453 R27 2.06414 0.00000 0.00001 -0.00000 0.00001 2.06415 R28 2.06554 -0.00000 0.00000 -0.00000 0.00000 2.06554 R29 2.59905 0.00000 -0.00001 0.00001 0.00000 2.59905 R30 2.04176 -0.00000 0.00000 -0.00001 -0.00000 2.04176 R31 2.76599 0.00001 -0.00001 0.00002 0.00001 2.76600 R32 2.69082 -0.00000 0.00002 -0.00002 0.00000 2.69083 R33 2.65354 0.00000 -0.00003 0.00004 0.00001 2.65355 R34 2.65230 -0.00001 -0.00002 0.00001 -0.00001 2.65229 R35 2.61432 0.00001 0.00001 0.00001 0.00001 2.61433 R36 2.05130 -0.00000 0.00002 -0.00003 -0.00001 2.05129 R37 2.65406 0.00000 -0.00002 0.00002 -0.00000 2.65405 R38 2.04981 -0.00001 0.00001 -0.00002 -0.00001 2.04980 R39 2.65152 -0.00000 -0.00001 0.00001 -0.00000 2.65152 R40 2.61705 0.00001 0.00001 0.00000 0.00001 2.61706 R41 2.05004 -0.00001 0.00000 -0.00001 -0.00001 2.05003 R42 2.04949 -0.00000 -0.00000 0.00000 -0.00000 2.04949 R43 2.63742 0.00001 -0.00001 0.00002 0.00002 2.63744 R44 2.63639 0.00002 0.00002 0.00000 0.00003 2.63642 R45 2.62047 -0.00001 0.00000 -0.00002 -0.00001 2.62045 R46 2.04569 0.00001 -0.00001 0.00003 0.00002 2.04571 R47 2.62037 0.00000 -0.00001 0.00001 0.00001 2.62038 R48 2.62840 -0.00001 0.00001 -0.00002 -0.00001 2.62839 R49 2.04795 0.00000 -0.00000 0.00001 0.00001 2.04796 R50 2.61737 0.00001 -0.00000 0.00001 0.00001 2.61738 R51 2.04845 -0.00000 0.00001 -0.00002 -0.00001 2.04844 A1 1.55974 0.00001 -0.00002 0.00002 -0.00000 1.55974 A2 1.85560 -0.00002 0.00004 -0.00011 -0.00006 1.85554 A3 1.91529 0.00001 -0.00001 0.00003 0.00002 1.91531 A4 2.12222 0.00003 -0.00018 0.00020 0.00002 2.12224 A5 2.23937 -0.00004 0.00016 -0.00022 -0.00007 2.23930 A6 1.77469 -0.00001 0.00000 -0.00003 -0.00003 1.77467 A7 1.77892 -0.00001 0.00000 -0.00002 -0.00002 1.77890 A8 1.95433 -0.00001 0.00001 -0.00003 -0.00002 1.95431 A9 2.02329 0.00001 0.00001 0.00002 0.00003 2.02332 A10 2.11340 -0.00000 0.00000 0.00001 0.00001 2.11341 A11 2.14644 -0.00001 -0.00001 -0.00003 -0.00004 2.14640 A12 1.93250 0.00000 0.00000 -0.00000 0.00000 1.93250 A13 2.13578 -0.00001 0.00004 -0.00007 -0.00004 2.13575 A14 2.21474 0.00001 -0.00003 0.00008 0.00004 2.21478 A15 1.96963 0.00003 -0.00010 0.00013 0.00003 1.96966 A16 1.87650 0.00001 0.00017 -0.00007 0.00011 1.87661 A17 1.88678 -0.00002 -0.00016 0.00007 -0.00009 1.88669 A18 1.93276 -0.00002 0.00001 -0.00005 -0.00003 1.93272 A19 1.90454 0.00001 0.00006 -0.00001 0.00005 1.90459 A20 1.89156 -0.00000 0.00001 -0.00008 -0.00007 1.89150 A21 1.91682 0.00002 -0.00011 0.00017 0.00006 1.91689 A22 1.92637 -0.00001 -0.00007 -0.00001 -0.00008 1.92628 A23 1.86463 -0.00002 0.00001 -0.00010 -0.00010 1.86454 A24 1.90219 -0.00001 0.00007 -0.00008 -0.00001 1.90219 A25 1.92742 -0.00000 0.00005 -0.00007 -0.00002 1.92740 A26 1.92636 0.00002 0.00005 0.00009 0.00014 1.92650 A27 1.94025 0.00001 -0.00006 0.00011 0.00005 1.94030 A28 1.92525 0.00001 -0.00001 -0.00000 -0.00001 1.92524 A29 1.87954 -0.00000 0.00002 0.00002 0.00003 1.87957 A30 1.92367 -0.00001 0.00002 -0.00003 -0.00001 1.92366 A31 1.90494 -0.00000 0.00002 -0.00004 -0.00002 1.90493 A32 1.88883 0.00000 0.00002 -0.00007 -0.00005 1.88878 A33 1.92515 0.00001 -0.00003 0.00008 0.00006 1.92521 A34 1.93275 -0.00001 0.00005 -0.00008 -0.00003 1.93272 A35 1.93138 -0.00001 0.00001 -0.00007 -0.00007 1.93132 A36 1.89381 0.00000 -0.00000 0.00003 0.00002 1.89383 A37 1.89060 0.00000 -0.00002 0.00005 0.00003 1.89064 A38 1.88896 0.00001 -0.00000 -0.00001 -0.00001 1.88894 A39 1.98723 -0.00000 0.00001 -0.00001 -0.00000 1.98722 A40 2.14074 -0.00004 -0.00005 -0.00010 -0.00015 2.14059 A41 2.15521 0.00004 0.00004 0.00011 0.00016 2.15537 A42 1.93217 0.00000 0.00001 -0.00000 0.00001 1.93218 A43 2.10208 -0.00001 0.00003 -0.00004 -0.00002 2.10206 A44 2.24881 0.00000 -0.00004 0.00004 0.00000 2.24881 A45 1.99127 0.00000 -0.00000 0.00002 0.00002 1.99128 A46 2.08858 0.00001 0.00002 0.00000 0.00002 2.08860 A47 2.20331 -0.00001 -0.00001 -0.00002 -0.00004 2.20327 A48 2.11570 0.00000 -0.00001 0.00001 0.00000 2.11571 A49 2.09698 0.00000 0.00002 -0.00002 0.00000 2.09698 A50 2.07051 -0.00000 -0.00001 0.00001 -0.00001 2.07050 A51 2.11134 -0.00000 0.00001 -0.00001 0.00000 2.11134 A52 2.09682 -0.00000 -0.00003 0.00002 -0.00001 2.09681 A53 2.07498 0.00000 0.00002 -0.00001 0.00001 2.07498 A54 2.09246 -0.00000 0.00002 -0.00002 -0.00001 2.09245 A55 2.10045 0.00000 0.00001 -0.00001 0.00000 2.10045 A56 2.09027 0.00000 -0.00003 0.00003 0.00000 2.09027 A57 2.09632 0.00002 0.00002 -0.00002 -0.00000 2.09632 A58 2.09824 -0.00002 0.00002 -0.00003 -0.00001 2.09823 A59 2.08863 0.00000 -0.00004 0.00005 0.00001 2.08864 A60 2.09288 -0.00001 0.00003 -0.00004 -0.00001 2.09287 A61 2.09013 0.00000 -0.00004 0.00004 0.00001 2.09014 A62 2.10017 0.00000 0.00001 -0.00000 0.00000 2.10018 A63 2.11055 0.00001 -0.00000 0.00002 0.00001 2.11057 A64 2.08042 -0.00000 -0.00003 0.00002 -0.00001 2.08041 A65 2.09220 -0.00001 0.00003 -0.00004 -0.00001 2.09219 A66 2.10571 -0.00005 0.00002 -0.00014 -0.00012 2.10558 A67 2.13521 0.00006 -0.00003 0.00017 0.00014 2.13536 A68 2.04200 -0.00001 0.00001 -0.00003 -0.00002 2.04198 A69 2.09221 0.00001 -0.00001 0.00004 0.00003 2.09224 A70 2.08960 -0.00000 -0.00000 -0.00001 -0.00001 2.08959 A71 2.10136 -0.00001 0.00001 -0.00003 -0.00002 2.10134 A72 2.06946 0.00000 0.00000 0.00001 0.00001 2.06947 A73 2.07475 0.00000 -0.00001 0.00003 0.00002 2.07476 A74 2.13898 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0.00042 3.13176 D26 -0.00417 -0.00003 -0.00033 -0.00028 -0.00060 -0.00477 D27 3.14159 -0.00002 -0.00027 -0.00021 -0.00048 3.14110 D28 0.00853 0.00000 0.00005 -0.00006 -0.00002 0.00852 D29 -3.14054 0.00001 0.00025 -0.00005 0.00020 -3.14034 D30 1.22255 -0.00001 -0.00030 -0.00002 -0.00032 1.22223 D31 -2.94835 -0.00002 -0.00040 0.00002 -0.00039 -2.94874 D32 -0.82947 0.00000 -0.00027 0.00003 -0.00023 -0.82970 D33 -2.95605 0.00001 -0.00013 -0.00005 -0.00019 -2.95624 D34 -0.84378 -0.00000 -0.00024 -0.00001 -0.00025 -0.84403 D35 1.27511 0.00002 -0.00010 0.00001 -0.00010 1.27502 D36 -0.87534 -0.00000 -0.00007 -0.00019 -0.00026 -0.87560 D37 1.23694 -0.00001 -0.00018 -0.00015 -0.00033 1.23662 D38 -2.92735 0.00001 -0.00004 -0.00013 -0.00017 -2.92753 D39 -0.99313 0.00001 0.00005 0.00006 0.00011 -0.99303 D40 1.14629 0.00000 0.00003 0.00010 0.00012 1.14641 D41 -3.07907 0.00001 0.00005 0.00003 0.00008 -3.07899 D42 -3.09957 0.00000 0.00018 -0.00010 0.00008 -3.09948 D43 -0.96015 -0.00000 0.00016 -0.00006 0.00010 -0.96004 D44 1.09768 -0.00000 0.00018 -0.00013 0.00005 1.09774 D45 1.06409 -0.00000 0.00004 -0.00002 0.00003 1.06411 D46 -3.07968 -0.00001 0.00002 0.00002 0.00004 -3.07964 D47 -1.02185 -0.00001 0.00004 -0.00005 -0.00001 -1.02185 D48 0.01838 -0.00000 0.00004 -0.00014 -0.00009 0.01829 D49 -3.09776 -0.00000 0.00004 -0.00002 0.00002 -3.09774 D50 2.10227 0.00000 -0.00006 -0.00003 -0.00008 2.10218 D51 -1.01387 0.00000 -0.00006 0.00009 0.00003 -1.01384 D52 -2.07642 0.00000 0.00010 -0.00011 -0.00001 -2.07644 D53 1.09062 0.00000 0.00009 0.00001 0.00010 1.09072 D54 1.02197 -0.00000 0.00022 -0.00037 -0.00015 1.02182 D55 3.11866 0.00000 0.00023 -0.00033 -0.00010 3.11856 D56 -1.06984 -0.00000 0.00025 -0.00044 -0.00018 -1.07002 D57 -1.11836 -0.00001 0.00026 -0.00042 -0.00016 -1.11853 D58 0.97833 -0.00000 0.00027 -0.00038 -0.00012 0.97821 D59 3.07302 -0.00001 0.00029 -0.00049 -0.00020 3.07282 D60 3.09269 0.00000 0.00021 -0.00030 -0.00009 3.09260 D61 -1.09380 0.00000 0.00022 -0.00026 -0.00004 -1.09384 D62 1.00089 -0.00000 0.00025 -0.00037 -0.00012 1.00076 D63 2.27760 0.00000 0.00062 -0.00001 0.00061 2.27821 D64 -0.86851 -0.00001 0.00056 -0.00008 0.00048 -0.86803 D65 -1.85647 0.00001 0.00055 0.00011 0.00066 -1.85580 D66 1.28060 0.00000 0.00049 0.00004 0.00053 1.28114 D67 0.22550 0.00000 0.00059 0.00001 0.00061 0.22610 D68 -2.92062 -0.00001 0.00054 -0.00006 0.00048 -2.92014 D69 -0.00896 0.00003 0.00025 0.00037 0.00062 -0.00834 D70 3.14068 0.00002 0.00003 0.00036 0.00039 3.14108 D71 3.11569 0.00001 0.00016 -0.00003 0.00013 3.11583 D72 -0.01784 -0.00000 -0.00006 -0.00004 -0.00010 -0.01794 D73 3.00661 -0.00001 -0.00029 0.00004 -0.00025 3.00637 D74 -0.13526 -0.00001 -0.00016 -0.00018 -0.00034 -0.13559 D75 -0.14344 0.00000 -0.00006 0.00006 -0.00000 -0.14344 D76 2.99787 0.00000 0.00007 -0.00016 -0.00009 2.99778 D77 3.13700 -0.00000 0.00015 -0.00024 -0.00009 3.13692 D78 -0.01592 -0.00000 0.00008 -0.00018 -0.00009 -0.01602 D79 -0.00431 0.00000 0.00002 -0.00002 -0.00000 -0.00431 D80 3.12595 -0.00000 -0.00005 0.00004 -0.00001 3.12594 D81 -3.13846 0.00000 -0.00017 0.00029 0.00012 -3.13834 D82 -0.00284 -0.00000 -0.00008 0.00012 0.00004 -0.00280 D83 0.00286 0.00000 -0.00004 0.00007 0.00003 0.00289 D84 3.13848 -0.00000 0.00004 -0.00009 -0.00005 3.13843 D85 0.00282 -0.00000 -0.00000 -0.00004 -0.00004 0.00278 D86 3.13909 -0.00000 -0.00003 0.00002 -0.00001 3.13909 D87 -3.12758 -0.00000 0.00006 -0.00009 -0.00003 -3.12761 D88 0.00870 0.00000 0.00003 -0.00004 -0.00000 0.00870 D89 3.14014 0.00000 0.00002 0.00000 0.00002 3.14016 D90 0.00018 0.00000 0.00001 0.00003 0.00004 0.00022 D91 0.00383 0.00000 0.00005 -0.00006 -0.00001 0.00382 D92 -3.13613 0.00000 0.00004 -0.00002 0.00001 -3.13611 D93 -3.14156 -0.00000 -0.00004 0.00005 0.00001 -3.14155 D94 0.00185 0.00000 -0.00005 0.00010 0.00004 0.00190 D95 -0.00161 -0.00000 -0.00003 0.00002 -0.00001 -0.00162 D96 -3.14138 0.00000 -0.00004 0.00006 0.00002 -3.14135 D97 0.00006 -0.00000 0.00005 -0.00007 -0.00003 0.00003 D98 -3.13552 0.00000 -0.00004 0.00009 0.00005 -3.13547 D99 3.13981 -0.00000 0.00005 -0.00012 -0.00006 3.13975 D100 0.00424 0.00000 -0.00003 0.00005 0.00002 0.00426 D101 -3.12360 -0.00000 0.00007 0.00004 0.00011 -3.12349 D102 0.01421 -0.00000 -0.00001 0.00006 0.00005 0.01427 D103 -0.00614 0.00000 0.00008 -0.00007 0.00001 -0.00613 D104 3.13167 -0.00000 -0.00000 -0.00005 -0.00005 3.13162 D105 0.00843 -0.00001 -0.00023 -0.00009 -0.00032 0.00811 D106 3.12311 0.00000 -0.00007 0.00000 -0.00007 3.12304 D107 -3.10858 -0.00001 -0.00023 0.00003 -0.00021 -3.10879 D108 0.00609 0.00000 -0.00008 0.00012 0.00004 0.00613 D109 -3.14087 -0.00000 -0.00006 0.00002 -0.00005 -3.14092 D110 0.00127 -0.00000 -0.00003 0.00000 -0.00003 0.00125 D111 0.00453 -0.00000 0.00002 -0.00001 0.00001 0.00454 D112 -3.13651 -0.00000 0.00005 -0.00002 0.00003 -3.13648 D113 -3.13702 0.00000 0.00001 0.00001 0.00002 -3.13700 D114 -0.00057 0.00000 0.00003 0.00005 0.00008 -0.00049 D115 0.00402 0.00000 -0.00003 0.00003 -0.00000 0.00402 D116 3.14047 0.00000 -0.00001 0.00006 0.00005 3.14053 D117 -0.00414 0.00000 0.00003 0.00002 0.00004 -0.00410 D118 3.13185 0.00000 0.00007 -0.00001 0.00006 3.13191 D119 -3.14053 -0.00000 0.00001 -0.00002 -0.00001 -3.14054 D120 -0.00454 0.00000 0.00005 -0.00005 0.00001 -0.00453 D121 3.11408 0.00001 0.00018 -0.00000 0.00018 3.11426 D122 -0.00092 -0.00000 0.00003 -0.00009 -0.00007 -0.00099 D123 -0.02203 0.00001 0.00014 0.00003 0.00016 -0.02187 D124 -3.13704 -0.00000 -0.00002 -0.00007 -0.00008 -3.13712 Item Value Threshold Converged? Maximum Force 0.000096 0.000002 NO RMS Force 0.000014 0.000001 NO Maximum Displacement 0.004182 0.000006 NO RMS Displacement 0.000877 0.000004 NO Predicted change in Energy=-2.130044D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889085 8.121348 6.737098 2 9 0 -1.800829 10.944044 2.997624 3 9 0 2.389350 9.343654 -0.059172 4 8 0 1.183765 8.321884 4.465511 5 7 0 1.089772 11.287718 4.951718 6 7 0 2.379565 11.055380 5.310345 7 7 0 2.210927 12.976124 4.099009 8 7 0 -0.463973 7.306206 6.529612 9 7 0 3.547391 3.960101 12.094886 10 6 0 2.999336 12.099322 4.775352 11 6 0 1.015619 12.424380 4.227819 12 6 0 0.044423 10.325457 5.218392 13 6 0 0.055683 9.132895 4.225886 14 6 0 -1.258535 8.305434 4.409800 15 6 0 -1.272515 7.081411 3.495264 16 6 0 -1.412850 7.884692 5.841526 17 6 0 -2.155241 7.393027 8.102366 18 6 0 -0.861217 7.022868 7.819347 19 6 0 2.795923 4.482942 11.367646 20 6 0 0.074029 6.373903 8.739449 21 6 0 -0.235288 6.215425 10.099957 22 6 0 0.650225 5.596317 10.963955 23 6 0 1.880227 5.119342 10.482177 24 6 0 2.202229 5.275015 9.125399 25 6 0 1.306915 5.894982 8.269843 26 6 0 0.169790 9.633899 2.795986 27 6 0 1.242983 9.249087 1.990951 28 6 0 1.342856 9.732927 0.695259 29 6 0 0.409239 10.600333 0.148682 30 6 0 -0.661848 10.996731 0.942532 31 6 0 -0.759028 10.511579 2.236196 32 1 0 4.066388 12.233652 4.888784 33 1 0 0.079663 12.804384 3.840509 34 1 0 1.025418 7.877840 5.317676 35 1 0 -2.100083 8.956000 4.151691 36 1 0 -2.711410 7.265362 9.019839 37 1 0 -1.175683 6.589669 10.492264 38 1 0 0.401916 5.481342 12.013581 39 1 0 3.151822 4.906917 8.751730 40 1 0 1.554017 6.009884 7.220097 41 1 0 1.994831 8.576713 2.384062 42 1 0 0.522840 10.957401 -0.868212 43 1 0 -1.418029 11.679897 0.573070 44 1 0 -0.909295 10.855594 5.175040 45 1 0 0.182345 9.947169 6.234101 46 1 0 -0.410926 6.442744 3.703423 47 1 0 -2.182419 6.496246 3.646175 48 1 0 -1.230589 7.383771 2.445714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.809946 0.000000 3 F 8.691673 5.427968 0.000000 4 O 4.667807 4.235353 4.792724 0.000000 5 N 5.389321 3.506019 5.529675 3.006893 0.000000 6 N 6.197003 4.778783 5.635762 3.100917 1.358735 7 N 7.519208 4.629965 5.524232 4.780307 2.198822 8 N 2.566841 5.243661 7.463559 2.829691 4.555909 9 N 9.351475 12.654608 13.343344 9.100508 10.524196 10 C 7.371989 5.247529 5.598072 4.202540 2.082364 11 C 6.329240 3.411327 5.454933 4.112815 1.349641 12 C 3.971150 2.952865 5.857926 2.424713 1.445619 13 C 4.000133 2.869760 4.883866 1.409869 2.497886 14 C 2.847613 3.041477 5.861456 2.442990 3.834349 15 C 3.768853 3.930228 5.582205 2.917784 5.039313 16 C 1.742792 4.194989 7.169625 2.971021 4.316881 17 C 1.712581 6.228461 9.543005 5.023788 5.968694 18 C 2.547581 6.285499 8.833079 4.137343 5.497144 19 C 8.185309 11.529667 12.424330 8.060769 9.506842 20 C 3.980329 7.574288 9.570572 4.826250 6.286828 21 C 4.688709 8.674900 10.949084 6.180442 7.347673 22 C 6.063729 9.902943 11.771848 7.067047 8.290490 23 C 6.766387 10.173291 11.367675 6.851394 8.322238 24 C 6.302941 9.258077 10.047148 5.659968 7.403361 25 C 4.991235 7.933939 9.079509 4.514195 6.335511 26 C 5.213146 2.374968 3.628032 2.353049 2.868565 27 C 6.393097 3.626438 2.350767 2.643229 3.598004 28 C 7.550519 4.080495 1.347534 4.028791 4.538599 29 C 7.773772 3.622016 2.354418 4.942290 4.899467 30 C 6.841449 2.350204 3.611908 4.792962 4.384795 31 C 5.523447 1.360936 4.067560 3.679546 3.375576 32 H 8.288902 6.297920 5.970495 4.877561 3.123939 33 H 6.255758 2.776251 5.702527 4.658591 2.134334 34 H 4.171017 4.771993 5.737544 0.973876 3.430063 35 H 2.829045 2.318133 6.167386 3.359203 4.031392 36 H 2.444419 7.115401 10.619109 6.085271 6.868619 37 H 4.402619 8.690283 11.472867 6.699949 7.609309 38 H 6.755855 10.769432 12.830382 8.102674 9.168263 39 H 7.133292 9.699762 9.894341 5.822965 7.707578 40 H 4.942946 7.309596 8.049817 3.615269 5.763383 41 H 6.558118 4.515279 2.590991 2.248377 3.842075 42 H 8.804837 4.510465 2.596649 5.985931 5.856800 43 H 7.267910 2.562513 4.511529 5.761656 5.061169 44 H 3.719636 2.354526 6.368987 3.362145 2.057395 45 H 3.608367 3.924477 6.696296 2.602365 2.065187 46 H 4.261709 4.763579 5.514884 2.579726 5.223419 47 H 3.562883 4.511001 6.537461 3.916051 5.947258 48 H 4.659464 3.647646 4.818667 3.284622 5.186997 6 7 8 9 10 6 N 0.000000 7 N 2.277066 0.000000 8 N 4.860929 6.723904 0.000000 9 N 9.886193 12.124722 7.632807 0.000000 10 C 1.326706 1.359342 6.168136 10.960058 0.000000 11 C 2.215033 1.322790 5.803718 11.829820 2.083407 12 C 2.448292 3.601776 3.330712 10.003736 3.474823 13 C 3.205063 4.408127 2.985630 10.043455 4.215056 14 C 4.648544 5.826585 2.474548 10.051836 5.714602 15 C 5.694264 6.873610 3.148260 10.340579 6.713179 16 C 4.971703 6.487742 1.307087 8.894433 6.194128 17 C 6.463179 8.140102 2.311164 7.761779 7.732264 18 C 5.749688 7.662913 1.378949 6.862697 7.066835 19 C 8.947692 11.194170 6.481074 1.169165 10.075166 20 C 6.244236 8.348014 2.458051 5.399041 7.553271 21 C 7.294039 9.364956 3.740249 4.834759 8.569391 22 C 8.047067 10.199256 4.881450 3.514226 9.279343 23 C 7.888836 10.128337 5.089246 2.593089 9.085174 24 C 6.928110 9.196290 4.239396 3.515155 8.132002 25 C 6.044743 8.267749 2.855872 4.836781 7.319125 26 C 3.636718 4.127296 4.445196 11.404811 4.242939 27 C 3.946250 4.389946 5.223784 11.634998 4.354481 28 C 4.911483 4.780940 6.572160 12.966766 4.999091 29 C 5.543646 4.949297 7.233950 14.023283 5.510140 30 C 5.322727 4.704697 6.698850 13.842214 5.413916 31 C 4.426836 4.285404 5.366087 12.596067 4.805574 32 H 2.100335 2.148894 6.891749 10.984030 1.081439 33 H 3.241756 2.153741 6.144653 12.584960 3.145716 34 H 3.454060 5.374298 2.003457 8.224330 4.691629 35 H 5.081055 5.894826 3.324633 10.952047 6.022749 36 H 7.351368 9.003153 3.354679 7.717077 8.602061 37 H 7.709387 9.650370 4.089324 5.638303 8.970515 38 H 8.939484 11.049196 5.844126 3.494968 10.145748 39 H 7.088237 9.361901 4.875282 3.497089 8.219825 40 H 5.457629 7.661672 2.495898 5.651436 6.719150 41 H 3.854211 4.726791 4.984525 10.863870 4.374480 42 H 6.452255 5.621224 8.308599 15.038352 6.267921 43 H 6.103566 5.223195 7.451159 14.731018 6.111318 44 H 3.297700 3.923044 3.825092 10.737512 4.121166 45 H 2.628542 4.224728 2.734911 9.028695 3.833425 46 H 5.625429 7.050933 2.955626 9.604606 6.691472 47 H 6.660845 7.841898 3.453013 10.518720 7.714926 48 H 5.892371 6.771398 4.155952 11.298546 6.749511 11 12 13 14 15 11 C 0.000000 12 C 2.515936 0.000000 13 C 3.428608 1.551579 0.000000 14 C 4.708567 2.536141 1.563868 0.000000 15 C 5.858286 3.902221 2.550785 1.528006 0.000000 16 C 5.395394 2.910202 2.514933 1.500225 2.483928 17 C 7.097956 4.664223 4.789825 3.907891 4.701245 18 C 6.752623 4.300261 4.266835 3.664403 4.343995 19 C 10.826497 8.917346 8.951855 8.914129 9.234643 20 C 7.605897 5.292778 5.290049 4.924672 5.460332 21 C 8.637007 6.387510 6.565135 6.147606 6.741494 22 C 9.598514 7.466141 7.632983 7.344360 7.853902 23 C 9.655471 7.627663 7.653675 7.541669 7.912424 24 C 8.746871 6.740015 6.595159 6.587655 6.858231 25 C 7.684780 5.525790 5.329470 5.224150 5.554969 26 C 3.248439 2.522304 1.519421 2.531664 3.014038 27 C 3.890727 3.607144 2.533400 3.605399 3.645478 28 C 4.453087 4.742969 3.805547 4.754239 4.659478 29 C 4.509346 5.090246 4.347639 5.119097 5.139136 30 C 3.955400 4.385477 3.843066 4.429568 4.713713 31 C 3.282490 3.094134 2.554093 3.137059 3.689847 32 H 3.127370 4.463860 5.112717 6.634389 7.549263 33 H 1.081862 2.836349 3.691736 4.728151 5.890670 34 H 4.675351 2.638757 1.925501 2.494697 3.039076 35 H 4.662944 2.759016 2.164283 1.094560 2.151709 36 H 7.966785 5.604444 5.841786 4.944194 5.711846 37 H 8.836793 6.577119 6.873991 6.320370 7.014927 38 H 10.449904 8.352715 8.608246 8.279497 8.827551 39 H 9.030026 7.176419 6.923022 7.060703 7.206499 40 H 7.098546 4.990978 4.578591 4.591052 4.797065 41 H 4.377538 3.859485 2.731658 3.842082 3.761150 42 H 5.325823 6.137994 5.431104 6.169573 6.106268 43 H 4.453548 5.054927 4.690640 5.112038 5.450363 44 H 2.657745 1.092018 2.190837 2.685308 4.147051 45 H 3.294857 1.092606 2.170717 2.845962 4.222608 46 H 6.171709 4.192605 2.779858 2.164953 1.092503 47 H 6.760808 4.700377 3.506719 2.170218 1.092299 48 H 5.799059 4.238740 2.807658 2.169764 1.093039 16 17 18 19 20 16 C 0.000000 17 C 2.429872 0.000000 18 C 2.226840 1.375360 0.000000 19 C 7.734577 6.606411 5.693533 0.000000 20 C 3.590439 2.532614 1.463704 4.229877 0.000000 21 C 4.723065 3.010537 2.498986 3.714401 1.404199 22 C 5.977644 4.391753 3.769358 2.450834 2.425916 23 C 6.326703 5.207509 4.269612 1.423924 2.805953 24 C 5.537422 4.951779 3.761045 2.451025 2.426055 25 C 4.153649 3.776071 2.485130 3.715829 1.403532 26 C 3.852244 6.211678 5.754530 10.339356 6.779490 27 C 4.872571 7.234796 6.584368 10.632505 7.428011 28 C 6.123231 8.519217 7.934418 11.982220 8.809197 29 C 6.565301 8.951226 8.558704 12.999380 9.579997 30 C 5.852259 8.153536 7.944931 12.769833 9.094173 31 C 4.508483 6.788721 6.584309 11.505021 7.752848 32 H 7.059973 8.512780 7.747371 10.181514 8.068655 33 H 5.516795 7.241616 7.081125 11.544793 8.083979 34 H 2.493916 4.255130 3.247880 7.159759 3.856876 35 H 2.115545 4.248972 4.327065 9.800466 5.695745 36 H 3.488768 1.080453 2.218828 6.601877 2.938025 37 H 4.833498 2.704908 2.725992 4.580201 2.163492 38 H 6.867586 5.048880 4.643641 2.673070 3.409415 39 H 6.178403 5.896383 4.631530 2.673843 3.409546 40 H 3.770632 4.055870 2.686744 4.590866 2.152046 41 H 4.903595 7.164022 6.333544 9.904822 6.995198 42 H 7.629483 10.017392 9.636900 14.028604 10.654437 43 H 6.493090 8.695460 8.631714 13.640983 9.852388 44 H 3.086103 4.702233 4.656658 9.627446 5.810120 45 H 2.636774 3.934256 3.486196 7.939890 4.365402 46 H 2.766686 4.826632 4.180925 8.536101 5.059790 47 H 2.709166 4.545612 4.408885 9.405232 5.572070 48 H 3.437394 5.731734 5.398390 10.209235 6.506378 21 22 23 24 25 21 C 0.000000 22 C 1.383445 0.000000 23 C 2.413068 1.404464 0.000000 24 C 2.788480 2.427393 1.403126 0.000000 25 C 2.414620 2.789028 2.413446 1.384890 0.000000 26 C 8.074530 9.124067 9.076582 7.949349 6.725746 27 C 8.783186 9.706126 9.463709 8.222758 7.118890 28 C 10.164237 11.092222 10.833176 9.574903 8.491492 29 C 10.893608 11.919243 11.789240 10.590339 9.428648 30 C 10.339308 11.459273 11.489590 10.387507 9.142941 31 C 8.976078 10.115314 10.199906 9.146134 7.873118 32 H 9.048745 9.624556 9.310142 8.357429 7.695777 33 H 9.093638 10.150135 10.315699 9.440696 8.298492 34 H 5.217587 6.101359 5.917100 4.760077 3.567388 35 H 6.809558 8.078280 8.404634 7.536399 6.159273 36 H 2.898311 4.226807 5.275128 5.302497 4.311308 37 H 1.085498 2.131474 3.391246 3.873877 3.403680 38 H 2.146360 1.084708 2.159085 3.409588 3.873718 39 H 3.873296 3.409867 2.157898 1.084828 2.147596 40 H 3.396683 3.873545 3.397153 2.142519 1.084541 41 H 8.371628 9.181791 8.806022 7.509318 6.504409 42 H 11.973379 12.990674 12.835760 11.618180 10.476016 43 H 11.046307 12.217123 12.333279 11.281450 10.006542 44 H 6.800019 7.975189 8.297694 7.511976 6.252765 45 H 5.389358 6.443628 6.651081 5.853936 4.672165 46 H 6.402981 7.386325 7.276832 6.131068 4.909503 47 H 6.746960 7.898331 8.070432 7.123091 5.823682 48 H 7.806605 8.904655 8.910081 7.800595 6.525021 26 27 28 29 30 26 C 0.000000 27 C 1.395674 0.000000 28 C 2.408100 1.386685 0.000000 29 C 2.828347 2.432067 1.386643 0.000000 30 C 2.446268 2.789592 2.382684 1.390883 0.000000 31 C 1.395131 2.379512 2.720056 2.393833 1.385058 32 H 5.130496 5.027591 5.590788 6.205726 6.281647 33 H 3.339330 4.173046 4.574069 4.312314 3.495099 34 H 3.189790 3.604823 4.990877 5.874533 5.631717 35 H 2.729433 3.991339 4.940078 5.002460 4.065933 36 H 7.255868 8.305278 9.582514 9.977870 9.130537 37 H 8.385125 9.230101 10.592659 11.206564 10.530129 38 H 10.112451 10.740409 12.127067 12.922072 12.414477 39 H 8.167482 8.258707 9.563967 10.674698 10.611951 40 H 5.884073 6.158988 7.515261 8.508092 8.317844 41 H 2.148976 1.082542 2.148012 3.406767 3.872007 42 H 3.911860 3.407602 2.148535 1.083732 2.164214 43 H 3.413009 3.873010 3.380549 2.164364 1.083987 44 H 2.883897 4.165524 5.138191 5.202688 4.242084 45 H 3.452380 4.429062 5.663167 6.124575 5.460306 46 H 3.368107 3.680155 4.790627 5.531220 5.331443 47 H 4.012552 4.695879 5.622417 5.982698 5.465912 48 H 2.673355 3.131257 3.899391 4.279213 3.954303 31 32 33 34 35 31 C 0.000000 32 H 5.769436 0.000000 33 H 2.921332 4.161561 0.000000 34 H 4.429035 5.329591 5.229465 0.000000 35 H 2.808447 7.022227 4.433755 3.505811 0.000000 36 H 7.769654 9.364190 8.080612 5.295755 5.189493 37 H 9.149734 9.525378 9.189364 5.768933 6.830586 38 H 11.056597 10.477823 10.978610 7.139124 8.952237 39 H 9.442413 8.333056 9.794296 5.014051 8.070808 40 H 7.103147 7.105090 7.730495 2.718065 5.607777 41 H 3.368874 4.892666 4.864392 3.167693 4.476237 42 H 3.388110 6.879575 5.077382 6.928310 6.007059 43 H 2.136641 7.000776 3.766127 6.552660 4.548773 44 H 2.962723 5.170919 2.560623 3.553939 2.464482 45 H 4.145839 4.703580 3.728739 2.415105 3.244738 46 H 4.339280 7.415257 6.382001 2.593915 3.061153 47 H 4.487425 8.573767 6.704281 3.872070 2.512512 48 H 3.170087 7.586033 5.748501 3.685354 2.477556 36 37 38 39 40 36 H 0.000000 37 H 2.232276 0.000000 38 H 4.673117 2.455934 0.000000 39 H 6.325475 4.958670 4.304837 0.000000 40 H 4.796787 4.300522 4.958244 2.472937 0.000000 41 H 8.240260 8.929919 10.239450 7.439975 5.492737 42 H 11.039251 12.289120 13.997943 11.664612 9.537399 43 H 9.618152 11.151661 13.138476 11.560591 9.228492 44 H 5.560563 6.822166 8.795880 8.041900 5.807846 45 H 4.829725 5.590081 7.307134 6.368704 4.284377 46 H 5.850915 6.833360 8.404982 6.366894 4.051588 47 H 5.454139 6.920345 8.816024 7.552932 5.193304 48 H 6.739879 8.085826 9.890823 8.068839 5.695289 41 42 43 44 45 41 H 0.000000 42 H 4.290887 0.000000 43 H 4.955507 2.523146 0.000000 44 H 4.627830 6.211462 4.702808 0.000000 45 H 4.470577 7.181876 6.132765 1.771588 0.000000 46 H 3.475947 6.492603 6.183942 4.678384 4.363175 47 H 4.834324 6.899276 6.074414 4.791887 4.919180 48 H 3.439513 5.179522 4.690269 4.427867 4.787407 46 47 48 46 H 0.000000 47 H 1.773224 0.000000 48 H 1.771782 1.770533 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): 0.2419519 0.0696867 0.0645844 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 3124.7497644600 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-28393.chk" B after Tr= 0.002208 -0.000220 0.000009 Rot= 1.000000 0.000001 0.000029 -0.000051 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 577. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2634 15. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2386. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 1275 225. Error on total polarization charges = 0.00904 SCF Done: E(RM06L) = -1795.28692316 A.U. after 7 cycles NFock= 7 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 0.000003159 -0.000002738 0.000001227 2 9 -0.000002692 -0.000001307 0.000005360 3 9 -0.000003350 0.000001632 0.000000092 4 8 -0.000006352 -0.000017625 -0.000012348 5 7 0.000038118 -0.000025090 -0.000018575 6 7 -0.000007748 0.000009590 -0.000001123 7 7 0.000004525 0.000003297 -0.000011429 8 7 0.000009939 -0.000007351 0.000016103 9 7 -0.000000351 -0.000003875 0.000014565 10 6 -0.000000197 -0.000003392 0.000009315 11 6 -0.000014996 0.000017092 0.000027040 12 6 -0.000022015 0.000007915 0.000002646 13 6 0.000007187 -0.000002443 -0.000001393 14 6 -0.000011172 0.000002675 -0.000002211 15 6 0.000005359 0.000001961 0.000003204 16 6 0.000000212 0.000001982 -0.000007183 17 6 0.000003060 -0.000002527 0.000004040 18 6 -0.000000636 0.000002769 -0.000005465 19 6 0.000016455 0.000001643 -0.000031251 20 6 0.000002930 -0.000000908 0.000000712 21 6 -0.000001708 0.000001239 -0.000001205 22 6 0.000005590 -0.000002935 0.000003428 23 6 -0.000010772 0.000001839 0.000009190 24 6 0.000014404 -0.000006870 0.000001426 25 6 -0.000008867 0.000003890 0.000000841 26 6 -0.000014503 0.000015490 0.000009698 27 6 -0.000001735 0.000002101 -0.000010924 28 6 0.000005199 -0.000007418 0.000001096 29 6 -0.000010068 0.000005292 0.000006894 30 6 -0.000002698 0.000002993 -0.000007747 31 6 0.000011437 -0.000007906 0.000007454 32 1 -0.000000618 0.000000239 -0.000003592 33 1 -0.000002855 -0.000010031 -0.000006147 34 1 0.000000483 0.000008990 0.000009756 35 1 0.000003141 0.000001138 -0.000001055 36 1 -0.000000482 0.000000504 -0.000000180 37 1 0.000003240 0.000000746 -0.000000932 38 1 0.000003883 -0.000000154 -0.000002721 39 1 -0.000001324 0.000000024 -0.000001275 40 1 0.000001466 -0.000000743 0.000000216 41 1 -0.000000745 0.000000026 -0.000004367 42 1 -0.000003314 -0.000000123 -0.000002151 43 1 -0.000000245 -0.000000651 0.000000728 44 1 -0.000002210 -0.000005024 -0.000003067 45 1 0.000001663 0.000009415 0.000000733 46 1 -0.000001660 0.000001443 -0.000001062 47 1 -0.000002748 0.000000874 0.000002300 48 1 -0.000005388 0.000002310 -0.000000659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038118 RMS 0.000008318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032145 RMS 0.000004941 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 9 10 11 12 15 13 18 17 19 20 21 22 23 24 25 26 DE= -2.27D-07 DEPred=-2.13D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 3.39D-03 DXMaxT set to 1.41D-01 ITU= 0 0 1 1 0 1 0 -1 -1 0 -1 -1 -1 1 1 1 1 1 1 1 ITU= 0 1 1 -1 1 0 Eigenvalues --- 0.00188 0.00314 0.00364 0.00584 0.00722 Eigenvalues --- 0.00894 0.01201 0.01287 0.01298 0.01634 Eigenvalues --- 0.01707 0.01812 0.01893 0.02020 0.02047 Eigenvalues --- 0.02120 0.02133 0.02144 0.02174 0.02178 Eigenvalues --- 0.02186 0.02207 0.02209 0.02219 0.02230 Eigenvalues --- 0.02236 0.02245 0.02253 0.02257 0.02301 Eigenvalues --- 0.02415 0.02439 0.02496 0.02649 0.03538 Eigenvalues --- 0.03902 0.04531 0.04787 0.05109 0.05516 Eigenvalues --- 0.05576 0.05631 0.05859 0.06120 0.06580 Eigenvalues --- 0.07134 0.08301 0.08596 0.09557 0.12645 Eigenvalues --- 0.15263 0.15693 0.15878 0.15986 0.15995 Eigenvalues --- 0.15999 0.16001 0.16001 0.16003 0.16007 Eigenvalues --- 0.16013 0.16040 0.16072 0.16309 0.16771 Eigenvalues --- 0.18702 0.20179 0.20437 0.21919 0.22040 Eigenvalues --- 0.22389 0.22931 0.23267 0.23509 0.23736 Eigenvalues --- 0.24350 0.24437 0.24748 0.24920 0.24985 Eigenvalues --- 0.25008 0.25225 0.25518 0.25767 0.26341 Eigenvalues --- 0.28743 0.29352 0.29716 0.30036 0.30643 Eigenvalues --- 0.31860 0.33586 0.34350 0.34406 0.34480 Eigenvalues --- 0.34555 0.34699 0.35129 0.35194 0.35265 Eigenvalues --- 0.35398 0.35433 0.35486 0.35515 0.35539 Eigenvalues --- 0.35719 0.35777 0.35955 0.36359 0.37938 Eigenvalues --- 0.39137 0.39200 0.41448 0.41758 0.42281 Eigenvalues --- 0.42971 0.44194 0.44499 0.45191 0.46018 Eigenvalues --- 0.46630 0.46758 0.46904 0.47145 0.47552 Eigenvalues --- 0.47592 0.48027 0.49313 0.50269 0.51271 Eigenvalues --- 0.51743 0.53104 0.53663 0.54740 0.58512 Eigenvalues --- 0.63245 0.66029 1.22299 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 RFO step: Lambda=-8.40231204D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.73390 -0.50021 -0.18719 -0.03679 -0.01212 RFO-DIIS coefs: 0.00320 -0.00275 0.00195 Iteration 1 RMS(Cart)= 0.00069223 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29340 -0.00000 -0.00002 0.00002 0.00000 3.29340 R2 3.23631 -0.00000 0.00001 -0.00003 -0.00001 3.23630 R3 2.57180 0.00000 0.00005 -0.00002 0.00003 2.57183 R4 2.54647 -0.00000 -0.00008 0.00004 -0.00004 2.54643 R5 2.66427 0.00000 -0.00002 0.00001 -0.00001 2.66426 R6 1.84036 0.00000 -0.00001 0.00001 0.00000 1.84036 R7 2.56764 -0.00001 0.00000 -0.00003 -0.00003 2.56761 R8 2.55045 -0.00000 0.00001 -0.00001 -0.00000 2.55045 R9 2.73182 0.00001 -0.00002 0.00002 -0.00000 2.73182 R10 2.50711 -0.00000 0.00000 0.00000 0.00000 2.50711 R11 2.56878 0.00001 -0.00000 0.00001 0.00001 2.56879 R12 2.49971 0.00000 -0.00002 0.00002 -0.00001 2.49970 R13 2.47004 0.00002 0.00003 0.00000 0.00004 2.47007 R14 2.60584 0.00000 -0.00000 0.00001 0.00000 2.60584 R15 2.20940 0.00001 0.00001 -0.00000 0.00001 2.20941 R16 2.04362 -0.00000 -0.00001 0.00000 -0.00000 2.04362 R17 2.04442 0.00000 -0.00000 0.00001 0.00000 2.04443 R18 2.93206 0.00000 0.00009 -0.00004 0.00004 2.93210 R19 2.06362 -0.00000 -0.00003 0.00001 -0.00001 2.06360 R20 2.06473 -0.00000 -0.00003 0.00002 -0.00001 2.06471 R21 2.95528 -0.00000 -0.00003 -0.00003 -0.00006 2.95523 R22 2.87129 -0.00000 0.00005 -0.00002 0.00002 2.87131 R23 2.88751 -0.00000 0.00001 -0.00002 -0.00001 2.88750 R24 2.83501 0.00001 0.00001 0.00001 0.00003 2.83504 R25 2.06842 -0.00000 -0.00000 0.00000 0.00000 2.06842 R26 2.06453 -0.00000 0.00001 -0.00001 -0.00000 2.06453 R27 2.06415 0.00000 -0.00001 0.00001 0.00001 2.06415 R28 2.06554 0.00000 -0.00001 0.00001 0.00001 2.06555 R29 2.59905 -0.00000 -0.00000 -0.00001 -0.00001 2.59905 R30 2.04176 -0.00000 -0.00000 0.00000 -0.00000 2.04176 R31 2.76600 0.00000 0.00001 -0.00001 0.00000 2.76600 R32 2.69083 -0.00000 -0.00001 0.00001 -0.00000 2.69082 R33 2.65355 -0.00000 0.00002 -0.00002 -0.00000 2.65355 R34 2.65229 -0.00000 0.00000 -0.00003 -0.00002 2.65227 R35 2.61433 0.00001 -0.00000 0.00001 0.00001 2.61434 R36 2.05129 -0.00000 -0.00001 0.00001 -0.00000 2.05129 R37 2.65405 0.00000 0.00001 -0.00002 -0.00000 2.65405 R38 2.04980 -0.00000 -0.00000 -0.00000 -0.00001 2.04979 R39 2.65152 -0.00000 0.00000 -0.00001 -0.00001 2.65152 R40 2.61706 0.00001 -0.00000 0.00002 0.00002 2.61708 R41 2.05003 -0.00000 -0.00000 -0.00001 -0.00001 2.05002 R42 2.04949 -0.00000 -0.00000 0.00000 -0.00000 2.04948 R43 2.63744 0.00001 -0.00000 0.00003 0.00003 2.63747 R44 2.63642 -0.00001 -0.00000 -0.00003 -0.00003 2.63638 R45 2.62045 -0.00000 0.00002 -0.00002 -0.00000 2.62045 R46 2.04571 -0.00000 0.00002 -0.00002 -0.00000 2.04571 R47 2.62038 0.00000 0.00002 -0.00000 0.00002 2.62039 R48 2.62839 -0.00000 -0.00001 -0.00001 -0.00001 2.62837 R49 2.04796 0.00000 0.00001 0.00000 0.00001 2.04797 R50 2.61738 0.00001 -0.00001 0.00002 0.00001 2.61739 R51 2.04844 -0.00000 -0.00001 -0.00000 -0.00001 2.04843 A1 1.55974 0.00000 0.00001 0.00001 0.00002 1.55976 A2 1.85554 -0.00001 -0.00008 0.00000 -0.00007 1.85546 A3 1.91531 0.00000 0.00000 0.00002 0.00002 1.91533 A4 2.12224 0.00002 0.00004 0.00006 0.00010 2.12234 A5 2.23930 -0.00002 -0.00001 -0.00006 -0.00007 2.23923 A6 1.77467 -0.00000 -0.00001 -0.00001 -0.00002 1.77465 A7 1.77890 -0.00001 0.00000 -0.00002 -0.00002 1.77888 A8 1.95431 -0.00000 -0.00001 -0.00000 -0.00001 1.95429 A9 2.02332 0.00000 0.00000 0.00002 0.00002 2.02334 A10 2.11341 0.00000 0.00000 0.00000 0.00001 2.11342 A11 2.14640 -0.00000 -0.00000 -0.00002 -0.00002 2.14638 A12 1.93250 0.00000 0.00000 0.00000 0.00000 1.93250 A13 2.13575 -0.00001 -0.00006 0.00001 -0.00006 2.13569 A14 2.21478 0.00001 0.00006 0.00000 0.00007 2.21485 A15 1.96966 0.00001 -0.00005 0.00008 0.00003 1.96969 A16 1.87661 0.00000 0.00001 0.00002 0.00003 1.87664 A17 1.88669 -0.00001 0.00008 -0.00011 -0.00004 1.88665 A18 1.93272 -0.00001 0.00003 -0.00011 -0.00009 1.93264 A19 1.90459 0.00001 -0.00006 0.00013 0.00007 1.90466 A20 1.89150 0.00000 -0.00000 -0.00001 -0.00001 1.89148 A21 1.91689 0.00001 0.00000 0.00010 0.00010 1.91699 A22 1.92628 -0.00001 0.00003 -0.00004 -0.00001 1.92627 A23 1.86454 0.00001 -0.00006 0.00016 0.00009 1.86463 A24 1.90219 -0.00000 0.00004 -0.00011 -0.00007 1.90211 A25 1.92740 -0.00001 0.00001 -0.00006 -0.00004 1.92736 A26 1.92650 0.00000 -0.00002 -0.00005 -0.00007 1.92643 A27 1.94030 -0.00000 0.00008 -0.00005 0.00002 1.94032 A28 1.92524 0.00001 0.00005 0.00004 0.00009 1.92532 A29 1.87957 -0.00000 -0.00001 -0.00004 -0.00005 1.87952 A30 1.92366 -0.00000 -0.00008 0.00008 -0.00001 1.92365 A31 1.90493 0.00000 -0.00001 -0.00003 -0.00004 1.90489 A32 1.88878 -0.00000 -0.00003 0.00001 -0.00002 1.88876 A33 1.92521 0.00000 -0.00001 0.00002 0.00000 1.92521 A34 1.93272 -0.00000 -0.00002 -0.00001 -0.00003 1.93269 A35 1.93132 -0.00000 -0.00002 0.00000 -0.00002 1.93130 A36 1.89383 0.00000 0.00002 0.00001 0.00003 1.89386 A37 1.89064 0.00000 0.00001 0.00001 0.00003 1.89066 A38 1.88894 0.00000 0.00002 -0.00003 -0.00001 1.88894 A39 1.98722 -0.00000 0.00000 -0.00002 -0.00002 1.98721 A40 2.14059 -0.00002 -0.00002 -0.00011 -0.00012 2.14046 A41 2.15537 0.00002 0.00002 0.00012 0.00014 2.15550 A42 1.93218 -0.00000 -0.00001 -0.00001 -0.00001 1.93217 A43 2.10206 -0.00000 -0.00001 -0.00000 -0.00002 2.10204 A44 2.24881 0.00000 0.00002 0.00001 0.00003 2.24884 A45 1.99128 0.00000 0.00001 0.00001 0.00002 1.99131 A46 2.08860 0.00000 0.00001 0.00001 0.00002 2.08862 A47 2.20327 -0.00001 -0.00002 -0.00002 -0.00004 2.20323 A48 2.11571 0.00000 -0.00001 0.00001 -0.00000 2.11571 A49 2.09698 -0.00000 0.00001 -0.00001 0.00001 2.09699 A50 2.07050 -0.00000 -0.00000 -0.00000 -0.00001 2.07049 A51 2.11134 -0.00000 0.00000 -0.00000 0.00000 2.11134 A52 2.09681 -0.00000 -0.00001 -0.00001 -0.00002 2.09679 A53 2.07498 0.00000 0.00001 0.00001 0.00002 2.07500 A54 2.09245 -0.00000 -0.00001 0.00001 -0.00000 2.09245 A55 2.10045 -0.00000 0.00001 0.00000 0.00001 2.10046 A56 2.09027 0.00000 -0.00000 -0.00001 -0.00001 2.09026 A57 2.09632 0.00000 -0.00002 0.00001 -0.00001 2.09630 A58 2.09823 -0.00001 0.00001 0.00000 0.00001 2.09824 A59 2.08864 0.00000 0.00001 -0.00001 0.00000 2.08864 A60 2.09287 -0.00000 -0.00000 -0.00000 -0.00001 2.09286 A61 2.09014 0.00000 0.00000 0.00000 0.00000 2.09014 A62 2.10018 0.00000 -0.00000 0.00000 0.00000 2.10018 A63 2.11057 0.00000 0.00000 0.00001 0.00001 2.11058 A64 2.08041 -0.00000 0.00001 -0.00001 0.00000 2.08041 A65 2.09219 -0.00000 -0.00002 0.00000 -0.00001 2.09218 A66 2.10558 0.00001 -0.00008 0.00013 0.00004 2.10563 A67 2.13536 -0.00001 0.00009 -0.00011 -0.00002 2.13533 A68 2.04198 -0.00000 -0.00001 -0.00001 -0.00002 2.04196 A69 2.09224 0.00000 0.00003 -0.00001 0.00002 2.09227 A70 2.08959 0.00000 -0.00004 0.00005 0.00001 2.08960 A71 2.10134 -0.00000 0.00001 -0.00004 -0.00003 2.10131 A72 2.06947 0.00000 0.00003 -0.00001 0.00002 2.06949 A73 2.07476 0.00000 0.00002 -0.00001 0.00001 2.07477 A74 2.13895 -0.00000 -0.00006 0.00002 -0.00003 2.13892 A75 2.06212 0.00000 0.00004 -0.00002 0.00002 2.06214 A76 2.10063 -0.00000 -0.00005 0.00002 -0.00003 2.10060 A77 2.12043 -0.00000 0.00001 -0.00000 0.00001 2.12043 A78 2.07978 -0.00000 -0.00002 0.00000 -0.00002 2.07977 A79 2.12032 -0.00000 0.00000 -0.00001 -0.00000 2.12032 A80 2.08306 0.00000 0.00002 0.00000 0.00002 2.08309 A81 2.07722 -0.00001 0.00003 -0.00004 -0.00002 2.07721 A82 2.05440 0.00000 -0.00004 0.00003 -0.00000 2.05440 A83 2.15127 0.00000 0.00001 0.00001 0.00002 2.15129 A84 3.14129 -0.00003 -0.00012 -0.00026 -0.00039 3.14090 A85 3.14201 0.00000 0.00004 -0.00000 0.00004 3.14205 D1 0.00008 0.00000 0.00029 -0.00028 0.00001 0.00009 D2 3.13743 -0.00000 0.00007 -0.00026 -0.00019 3.13724 D3 0.00461 -0.00000 -0.00028 0.00029 0.00001 0.00461 D4 -3.12124 0.00000 -0.00007 0.00012 0.00005 -3.12119 D5 1.22531 -0.00001 -0.00066 -0.00040 -0.00106 1.22425 D6 -0.87233 -0.00001 -0.00073 -0.00031 -0.00103 -0.87336 D7 -2.96719 -0.00001 -0.00068 -0.00032 -0.00100 -2.96819 D8 0.01045 -0.00000 -0.00009 -0.00012 -0.00021 0.01024 D9 3.04068 0.00000 0.00013 0.00006 0.00019 3.04088 D10 -0.01294 0.00001 0.00004 0.00034 0.00039 -0.01256 D11 -3.13673 -0.00000 -0.00010 -0.00009 -0.00019 -3.13692 D12 -3.03363 -0.00000 -0.00020 0.00013 -0.00007 -3.03369 D13 0.12577 -0.00001 -0.00034 -0.00031 -0.00065 0.12513 D14 -1.34862 -0.00001 0.00012 -0.00018 -0.00007 -1.34869 D15 2.79808 -0.00000 0.00011 -0.00011 -0.00000 2.79808 D16 0.75944 0.00000 0.00007 -0.00005 0.00002 0.75946 D17 1.65928 -0.00000 0.00038 0.00005 0.00043 1.65971 D18 -0.47720 0.00001 0.00037 0.00012 0.00050 -0.47670 D19 -2.51584 0.00001 0.00033 0.00018 0.00051 -2.51533 D20 -0.00509 -0.00000 0.00012 -0.00014 -0.00002 -0.00511 D21 3.12645 0.00000 0.00008 0.00009 0.00017 3.12662 D22 -0.00225 0.00000 -0.00009 0.00033 0.00024 -0.00201 D23 -3.13358 0.00000 -0.00005 0.00010 0.00005 -3.13353 D24 0.00897 -0.00001 0.00003 -0.00039 -0.00036 0.00861 D25 3.13176 0.00000 0.00017 0.00007 0.00024 3.13201 D26 -0.00477 -0.00000 -0.00022 0.00020 -0.00002 -0.00479 D27 3.14110 0.00000 0.00001 0.00017 0.00018 3.14129 D28 0.00852 -0.00000 -0.00000 0.00003 0.00003 0.00854 D29 -3.14034 -0.00000 0.00010 -0.00013 -0.00003 -3.14037 D30 1.22223 0.00000 -0.00001 0.00012 0.00011 1.22234 D31 -2.94874 0.00000 0.00005 0.00006 0.00011 -2.94863 D32 -0.82970 -0.00000 0.00006 -0.00010 -0.00005 -0.82974 D33 -2.95624 0.00000 -0.00002 0.00012 0.00011 -2.95613 D34 -0.84403 0.00000 0.00004 0.00006 0.00011 -0.84392 D35 1.27502 -0.00000 0.00005 -0.00010 -0.00005 1.27497 D36 -0.87560 0.00000 -0.00004 0.00012 0.00008 -0.87551 D37 1.23662 0.00000 0.00002 0.00007 0.00008 1.23670 D38 -2.92753 -0.00000 0.00003 -0.00010 -0.00007 -2.92760 D39 -0.99303 -0.00000 0.00007 -0.00018 -0.00011 -0.99314 D40 1.14641 -0.00000 0.00005 -0.00010 -0.00004 1.14637 D41 -3.07899 0.00000 0.00004 -0.00009 -0.00005 -3.07904 D42 -3.09948 -0.00001 0.00003 -0.00022 -0.00019 -3.09967 D43 -0.96004 -0.00001 0.00001 -0.00013 -0.00012 -0.96016 D44 1.09774 -0.00001 0.00000 -0.00012 -0.00012 1.09762 D45 1.06411 0.00000 -0.00000 -0.00005 -0.00005 1.06406 D46 -3.07964 0.00000 -0.00002 0.00004 0.00002 -3.07961 D47 -1.02185 0.00001 -0.00003 0.00005 0.00002 -1.02184 D48 0.01829 -0.00000 0.00013 0.00002 0.00015 0.01844 D49 -3.09774 -0.00000 0.00005 -0.00003 0.00001 -3.09773 D50 2.10218 0.00001 0.00010 0.00021 0.00031 2.10249 D51 -1.01384 0.00001 0.00002 0.00015 0.00017 -1.01367 D52 -2.07644 0.00000 0.00014 0.00001 0.00015 -2.07629 D53 1.09072 -0.00000 0.00006 -0.00005 0.00001 1.09073 D54 1.02182 0.00000 -0.00020 -0.00007 -0.00027 1.02155 D55 3.11856 0.00000 -0.00019 -0.00005 -0.00025 3.11831 D56 -1.07002 0.00000 -0.00019 -0.00010 -0.00029 -1.07031 D57 -1.11853 -0.00000 -0.00026 -0.00014 -0.00039 -1.11892 D58 0.97821 -0.00000 -0.00025 -0.00012 -0.00037 0.97784 D59 3.07282 -0.00000 -0.00025 -0.00017 -0.00041 3.07241 D60 3.09260 -0.00000 -0.00017 -0.00017 -0.00034 3.09227 D61 -1.09384 -0.00000 -0.00016 -0.00016 -0.00032 -1.09417 D62 1.00076 -0.00000 -0.00016 -0.00020 -0.00036 1.00040 D63 2.27821 0.00000 0.00119 -0.00008 0.00111 2.27932 D64 -0.86803 0.00000 0.00094 -0.00006 0.00089 -0.86715 D65 -1.85580 0.00000 0.00126 -0.00007 0.00119 -1.85461 D66 1.28114 0.00000 0.00102 -0.00004 0.00097 1.28211 D67 0.22610 0.00000 0.00118 -0.00005 0.00113 0.22723 D68 -2.92014 -0.00000 0.00094 -0.00003 0.00091 -2.91923 D69 -0.00834 0.00000 0.00022 -0.00024 -0.00002 -0.00836 D70 3.14108 0.00000 0.00011 -0.00007 0.00004 3.14111 D71 3.11583 -0.00000 -0.00001 -0.00006 -0.00007 3.11576 D72 -0.01794 0.00000 -0.00013 0.00012 -0.00001 -0.01795 D73 3.00637 -0.00000 -0.00021 -0.00006 -0.00027 3.00609 D74 -0.13559 -0.00000 -0.00027 -0.00006 -0.00033 -0.13593 D75 -0.14344 -0.00000 -0.00009 -0.00024 -0.00033 -0.14378 D76 2.99778 -0.00000 -0.00015 -0.00025 -0.00040 2.99738 D77 3.13692 -0.00000 -0.00005 -0.00002 -0.00007 3.13685 D78 -0.01602 -0.00000 -0.00004 -0.00006 -0.00010 -0.01612 D79 -0.00431 -0.00000 0.00001 -0.00002 -0.00001 -0.00432 D80 3.12594 -0.00000 0.00001 -0.00005 -0.00004 3.12590 D81 -3.13834 0.00000 0.00006 0.00003 0.00009 -3.13825 D82 -0.00280 0.00000 0.00000 0.00004 0.00004 -0.00276 D83 0.00289 0.00000 0.00001 0.00003 0.00003 0.00293 D84 3.13843 -0.00000 -0.00005 0.00004 -0.00002 3.13842 D85 0.00278 -0.00000 -0.00001 -0.00001 -0.00002 0.00276 D86 3.13909 -0.00000 0.00000 -0.00002 -0.00001 3.13907 D87 -3.12761 0.00000 -0.00002 0.00003 0.00001 -3.12760 D88 0.00870 0.00000 -0.00000 0.00002 0.00002 0.00871 D89 3.14016 0.00000 -0.00002 0.00003 0.00000 3.14016 D90 0.00022 0.00000 0.00000 0.00003 0.00003 0.00025 D91 0.00382 0.00000 -0.00004 0.00003 -0.00000 0.00382 D92 -3.13611 0.00000 -0.00001 0.00003 0.00002 -3.13609 D93 -3.14155 0.00000 0.00004 -0.00002 0.00002 -3.14153 D94 0.00190 0.00000 0.00004 -0.00001 0.00004 0.00193 D95 -0.00162 0.00000 0.00001 -0.00002 -0.00000 -0.00162 D96 -3.14135 0.00000 0.00002 -0.00000 0.00001 -3.14134 D97 0.00003 -0.00000 -0.00002 -0.00001 -0.00003 0.00000 D98 -3.13547 0.00000 0.00004 -0.00002 0.00002 -3.13545 D99 3.13975 -0.00000 -0.00002 -0.00002 -0.00004 3.13971 D100 0.00426 -0.00000 0.00004 -0.00003 0.00000 0.00426 D101 -3.12349 -0.00000 -0.00012 0.00005 -0.00007 -3.12356 D102 0.01427 -0.00000 -0.00014 0.00003 -0.00010 0.01416 D103 -0.00613 0.00000 -0.00004 0.00010 0.00006 -0.00608 D104 3.13162 0.00000 -0.00006 0.00008 0.00003 3.13165 D105 0.00811 0.00000 0.00001 -0.00001 0.00000 0.00812 D106 3.12304 0.00000 0.00015 -0.00005 0.00010 3.12314 D107 -3.10879 -0.00000 -0.00007 -0.00006 -0.00013 -3.10892 D108 0.00613 0.00000 0.00007 -0.00011 -0.00004 0.00609 D109 -3.14092 -0.00000 -0.00000 -0.00004 -0.00005 -3.14097 D110 0.00125 -0.00000 -0.00001 -0.00002 -0.00003 0.00121 D111 0.00454 -0.00000 0.00001 -0.00003 -0.00002 0.00452 D112 -3.13648 -0.00000 0.00000 -0.00000 -0.00000 -3.13648 D113 -3.13700 0.00000 0.00004 -0.00004 0.00000 -3.13699 D114 -0.00049 0.00000 0.00002 0.00004 0.00006 -0.00043 D115 0.00402 -0.00000 0.00004 -0.00006 -0.00002 0.00401 D116 3.14053 0.00000 0.00003 0.00002 0.00005 3.14057 D117 -0.00410 0.00000 -0.00002 0.00005 0.00004 -0.00406 D118 3.13191 0.00000 -0.00000 0.00005 0.00005 3.13196 D119 -3.14054 -0.00000 -0.00001 -0.00002 -0.00003 -3.14057 D120 -0.00453 -0.00000 0.00001 -0.00003 -0.00002 -0.00455 D121 3.11426 0.00000 0.00010 -0.00002 0.00008 3.11434 D122 -0.00099 -0.00000 -0.00004 0.00003 -0.00001 -0.00100 D123 -0.02187 0.00000 0.00008 -0.00001 0.00007 -0.02180 D124 -3.13712 -0.00000 -0.00005 0.00003 -0.00002 -3.13714 Item Value Threshold Converged? Maximum Force 0.000032 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.003515 0.000006 NO RMS Displacement 0.000692 0.000004 NO Predicted change in Energy=-4.092217D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889414 8.119947 6.736473 2 9 0 -1.800400 10.944461 2.998315 3 9 0 2.388388 9.343417 -0.060056 4 8 0 1.183858 8.321328 4.465073 5 7 0 1.090389 11.287325 4.951723 6 7 0 2.380216 11.054968 5.310161 7 7 0 2.211335 12.976014 4.099305 8 7 0 -0.463698 7.306422 6.529667 9 7 0 3.547076 3.961151 12.096032 10 6 0 2.999857 12.099092 4.775369 11 6 0 1.016040 12.424309 4.228349 12 6 0 0.044983 10.325128 5.218397 13 6 0 0.055955 9.132666 4.225732 14 6 0 -1.258413 8.305513 4.409707 15 6 0 -1.272932 7.081718 3.494887 16 6 0 -1.412708 7.884473 5.841363 17 6 0 -2.155606 7.391779 8.101834 18 6 0 -0.861241 7.022542 7.819191 19 6 0 2.795919 4.483743 11.368285 20 6 0 0.074042 6.373926 8.739504 21 6 0 -0.235567 6.215245 10.099922 22 6 0 0.649950 5.596394 10.964109 23 6 0 1.880235 5.119872 10.482610 24 6 0 2.202531 5.275758 9.125931 25 6 0 1.307215 5.895491 8.270194 26 6 0 0.169845 9.633899 2.795882 27 6 0 1.242651 9.248863 1.990415 28 6 0 1.342263 9.732856 0.694760 29 6 0 0.408703 10.600620 0.148633 30 6 0 -0.662018 10.997201 0.942871 31 6 0 -0.758896 10.511895 2.236506 32 1 0 4.066934 12.233391 4.888584 33 1 0 0.079999 12.804232 3.841158 34 1 0 1.025882 7.877960 5.317660 35 1 0 -2.099809 8.956381 4.151856 36 1 0 -2.712059 7.263502 9.019048 37 1 0 -1.176188 6.589157 10.492001 38 1 0 0.401430 5.481266 12.013664 39 1 0 3.152333 4.908001 8.752472 40 1 0 1.554543 6.010537 7.220518 41 1 0 1.994437 8.576211 2.383167 42 1 0 0.522068 10.957766 -0.868265 43 1 0 -1.418134 11.680606 0.573732 44 1 0 -0.908703 10.855318 5.175184 45 1 0 0.182982 9.946773 6.234063 46 1 0 -0.411330 6.442898 3.702518 47 1 0 -2.182858 6.496649 3.646059 48 1 0 -1.231446 7.384346 2.445394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810163 0.000000 3 F 8.691656 5.427975 0.000000 4 O 4.668122 4.235328 4.792948 0.000000 5 N 5.390404 3.505713 5.530054 3.007108 0.000000 6 N 6.198203 4.778535 5.636372 3.101327 1.358721 7 N 7.520219 4.629623 5.525160 4.780753 2.198820 8 N 2.566845 5.243334 7.463791 2.829668 4.555511 9 N 9.351410 12.654272 13.344730 9.100961 10.523749 10 C 7.373130 5.247244 5.599015 4.203050 2.082339 11 C 6.330149 3.411051 5.455790 4.113229 1.349641 12 C 3.972161 2.952588 5.858102 2.424819 1.445619 13 C 4.000578 2.869706 4.883916 1.409864 2.497934 14 C 2.847533 3.041353 5.861329 2.442950 3.834299 15 C 3.768132 3.930089 5.581950 2.917827 5.039324 16 C 1.742794 4.194849 7.169630 2.971056 4.316984 17 C 1.712574 6.228453 9.543229 5.024153 5.969502 18 C 2.547560 6.285247 8.833407 4.137558 5.497237 19 C 8.185271 11.529243 12.425357 8.061026 9.506305 20 C 3.980301 7.573941 9.571120 4.826472 6.286632 21 C 4.688665 8.674504 10.949692 6.180767 7.347660 22 C 6.063689 9.902521 11.772619 7.067375 8.290324 23 C 6.766354 10.172885 11.368568 6.851643 8.321781 24 C 6.302922 9.257718 10.048022 5.660105 7.402689 25 C 4.991212 7.933605 9.080209 4.514294 6.334915 26 C 5.213385 2.374957 3.628042 2.353139 2.868600 27 C 6.393238 3.626442 2.350762 2.643428 3.598313 28 C 7.550554 4.080525 1.347511 4.028990 4.538892 29 C 7.773735 3.622023 2.354413 4.942437 4.899585 30 C 6.841471 2.350223 3.611902 4.793064 4.384746 31 C 5.523607 1.360954 4.067546 3.679591 3.375433 32 H 8.290108 6.297624 5.971474 4.878086 3.123915 33 H 6.256420 2.775794 5.703101 4.658777 2.134303 34 H 4.171467 4.771862 5.737927 0.973877 3.429554 35 H 2.829019 2.317922 6.167163 3.359147 4.031185 36 H 2.444402 7.115463 10.619357 6.085709 6.869709 37 H 4.402551 8.689860 11.473363 6.700306 7.609523 38 H 6.755815 10.768987 12.831170 8.103047 9.168206 39 H 7.133271 9.699420 9.895311 5.823014 7.706691 40 H 4.942941 7.309327 8.050475 3.615196 5.762583 41 H 6.558312 4.515286 2.590973 2.248630 3.842515 42 H 8.804742 4.510485 2.596627 5.986089 5.856949 43 H 7.267898 2.562545 4.511513 5.761740 5.061043 44 H 3.720631 2.354109 6.369018 3.362168 2.057410 45 H 3.609616 3.924189 6.696550 2.602528 2.065155 46 H 4.261253 4.763348 5.514380 2.579654 5.223423 47 H 3.561598 4.510973 6.537252 3.915995 5.947224 48 H 4.658683 3.647445 4.818551 3.284925 5.187085 6 7 8 9 10 6 N 0.000000 7 N 2.277084 0.000000 8 N 4.860724 6.723595 0.000000 9 N 9.885942 12.124340 7.632927 0.000000 10 C 1.326707 1.359346 6.167938 10.959820 0.000000 11 C 2.215037 1.322786 5.803313 11.829270 2.083394 12 C 2.448347 3.601756 3.330280 10.003336 3.474839 13 C 3.205217 4.408285 2.985518 10.043611 4.215251 14 C 4.648649 5.826584 2.474668 10.052154 5.714701 15 C 5.694508 6.873731 3.148847 10.341668 6.713449 16 C 4.971970 6.487854 1.307106 8.894538 6.194359 17 C 6.464215 8.140890 2.311179 7.761664 7.733238 18 C 5.750021 7.663035 1.378950 6.862707 7.067128 19 C 8.947328 11.193680 6.481114 1.169169 10.074804 20 C 6.244277 8.347877 2.458067 5.399049 7.553297 21 C 7.294316 9.364974 3.740245 4.834644 8.569626 22 C 8.047172 10.199130 4.881464 3.514059 9.279421 23 C 7.888572 10.127940 5.089281 2.593092 9.084914 24 C 6.927549 9.195705 4.239453 3.515323 8.131482 25 C 6.044281 8.267259 2.855923 4.836909 7.318710 26 C 3.636863 4.127509 4.445185 11.405198 4.243172 27 C 3.946743 4.390606 5.223937 11.635884 4.355174 28 C 4.911949 4.781662 6.572306 12.967759 4.999806 29 C 5.543885 4.949726 7.233976 14.023989 5.510552 30 C 5.322757 4.704778 6.698766 13.842525 5.414013 31 C 4.426771 4.285344 5.365951 12.596186 4.805543 32 H 2.100339 2.148883 6.891647 10.983966 1.081437 33 H 3.241742 2.153774 6.144070 12.584263 3.145719 34 H 3.453644 5.373997 2.003613 8.224606 4.691334 35 H 5.080980 5.894589 3.324637 10.952150 6.022624 36 H 7.352709 9.004248 3.354697 7.716873 8.603356 37 H 7.709926 9.650587 4.089280 5.638134 8.970988 38 H 8.939726 11.049167 5.844131 3.494656 10.145953 39 H 7.087374 9.361105 4.875343 3.497390 8.219026 40 H 5.456875 7.661020 2.495975 5.651620 6.718496 41 H 3.854913 4.727626 4.984802 10.865046 4.375408 42 H 6.452527 5.621717 8.308636 15.039159 6.268386 43 H 6.103494 5.223102 7.451013 14.731148 6.111262 44 H 3.297737 3.922947 3.824567 10.736929 4.121125 45 H 2.628598 4.224655 2.734415 9.028149 3.833413 46 H 5.625694 7.051058 2.956550 9.606203 6.691766 47 H 6.661017 7.841973 3.453467 10.519646 7.715131 48 H 5.892746 6.771626 4.156536 11.299883 6.749929 11 12 13 14 15 11 C 0.000000 12 C 2.515891 0.000000 13 C 3.428802 1.551602 0.000000 14 C 4.708556 2.536072 1.563839 0.000000 15 C 5.858382 3.902191 2.550777 1.527999 0.000000 16 C 5.395437 2.910282 2.514999 1.500240 2.483929 17 C 7.098561 4.664904 4.790183 3.907898 4.700980 18 C 6.752586 4.300284 4.266945 3.664471 4.344260 19 C 10.825860 8.916869 8.951868 8.914333 9.235551 20 C 7.605591 5.292545 5.290096 4.924795 5.460889 21 C 8.636803 6.387420 6.565244 6.147681 6.741912 22 C 9.598172 7.465930 7.633071 7.344478 7.854485 23 C 9.654916 7.627239 7.653694 7.541854 7.913252 24 C 8.746190 6.739434 6.595110 6.587892 6.859226 25 C 7.684189 5.525249 5.329412 5.224368 5.555884 26 C 3.248753 2.522294 1.519433 2.531592 3.013941 27 C 3.891421 3.607302 2.533455 3.605303 3.645287 28 C 4.453829 4.743101 3.805598 4.754119 4.659237 29 C 4.509854 5.090255 4.347649 5.118939 5.138870 30 C 3.955614 4.385391 3.843066 4.429427 4.713493 31 C 3.282554 3.093990 2.554071 3.136948 3.689699 32 H 3.127350 4.463892 5.112907 6.634521 7.549589 33 H 1.081864 2.836190 3.691730 4.727903 5.890458 34 H 4.675038 2.638304 1.925448 2.495032 3.039909 35 H 4.662712 2.758824 2.164221 1.094561 2.151673 36 H 7.967650 5.605335 5.842222 4.944178 5.711435 37 H 8.836753 6.577206 6.874136 6.320360 7.015097 38 H 10.449628 8.352587 8.608366 8.279590 8.828051 39 H 9.029193 7.175693 6.922913 7.060976 7.207649 40 H 7.097854 4.990286 4.578449 4.591329 4.798163 41 H 4.378335 3.859743 2.731740 3.842028 3.761001 42 H 5.326371 6.138020 5.431119 6.169404 6.105970 43 H 4.453596 5.054794 4.690634 5.111895 5.450139 44 H 2.657605 1.092010 2.190789 2.685099 4.146820 45 H 3.294701 1.092600 2.170783 2.845985 4.222714 46 H 6.171803 4.192590 2.779741 2.164948 1.092500 47 H 6.760855 4.700294 3.506692 2.170195 1.092302 48 H 5.799254 4.238751 2.807780 2.169747 1.093042 16 17 18 19 20 16 C 0.000000 17 C 2.429892 0.000000 18 C 2.226847 1.375356 0.000000 19 C 7.734622 6.606359 5.693539 0.000000 20 C 3.590460 2.532584 1.463705 4.229881 0.000000 21 C 4.723061 3.010505 2.498985 3.714398 1.404198 22 C 5.977658 4.391717 3.769364 2.450823 2.425921 23 C 6.326742 5.207463 4.269618 1.423923 2.805958 24 C 5.537485 4.951735 3.761053 2.451030 2.426059 25 C 4.153704 3.776024 2.485125 3.715836 1.403520 26 C 3.852261 6.211920 5.754647 10.339558 6.779620 27 C 4.872607 7.235079 6.584642 10.633131 7.428400 28 C 6.123226 8.519417 7.934655 11.982922 8.809580 29 C 6.565224 8.951298 8.558788 12.999829 9.580188 30 C 5.852165 8.153565 7.944897 12.769954 9.094172 31 C 4.508415 6.788814 6.584257 11.504987 7.752778 32 H 7.060265 8.513882 7.747794 10.181309 8.068835 33 H 5.516613 7.241957 7.080863 11.544020 8.083482 34 H 2.494200 4.255569 3.248174 7.159875 3.857090 35 H 2.115545 4.248932 4.327024 9.800485 5.695720 36 H 3.488782 1.080452 2.218839 6.601802 2.938001 37 H 4.833449 2.704878 2.725973 4.580205 2.163480 38 H 6.867591 5.048853 4.643649 2.673040 3.409420 39 H 6.178474 5.896329 4.631530 2.673855 3.409542 40 H 3.770715 4.055830 2.686741 4.590870 2.152036 41 H 4.903699 7.164418 6.333968 9.905706 6.995785 42 H 7.629390 10.017428 9.636982 14.029131 10.654649 43 H 6.492964 8.695413 8.631592 13.640948 9.852273 44 H 3.086055 4.702780 4.656522 9.626821 5.809737 45 H 2.636953 3.935169 3.486282 7.939293 4.365128 46 H 2.766867 4.826682 4.181556 8.537489 5.060788 47 H 2.708975 4.544879 4.408885 9.405997 5.572418 48 H 3.437381 5.731443 5.398671 10.210345 6.507002 21 22 23 24 25 21 C 0.000000 22 C 1.383451 0.000000 23 C 2.413071 1.404463 0.000000 24 C 2.788479 2.427388 1.403122 0.000000 25 C 2.414606 2.789020 2.413445 1.384899 0.000000 26 C 8.074686 9.124246 9.076764 7.949510 6.725875 27 C 8.783626 9.706648 9.464273 8.223292 7.119334 28 C 10.164654 11.092751 10.833791 9.575511 8.491984 29 C 10.893794 11.919521 11.789617 10.590743 9.428962 30 C 10.339272 11.459284 11.489676 10.387638 9.143030 31 C 8.975989 10.115239 10.199860 9.146112 7.873081 32 H 9.049179 9.624838 9.310044 8.357018 7.695474 33 H 9.093210 10.149592 10.314995 9.439909 8.297779 34 H 5.217845 6.101578 5.917235 4.760135 3.567463 35 H 6.809458 8.078211 8.404642 7.536481 6.159349 36 H 2.898300 4.226774 5.275067 5.302428 4.311241 37 H 1.085498 2.131489 3.391255 3.873875 3.403658 38 H 2.146369 1.084704 2.159073 3.409575 3.873705 39 H 3.873289 3.409859 2.157891 1.084823 2.147601 40 H 3.396670 3.873535 3.397146 2.142519 1.084540 41 H 8.372299 9.182566 8.806832 7.510071 6.505046 42 H 11.973581 12.990987 12.836198 11.618654 10.476379 43 H 11.046127 12.216978 12.333220 11.281463 10.006529 44 H 6.799738 7.974793 8.297125 7.511302 6.252141 45 H 5.389281 6.443383 6.650548 5.853192 4.671468 46 H 6.403866 7.387394 7.278140 6.132528 4.910878 47 H 6.747109 7.898678 8.071101 7.123988 5.824485 48 H 7.807072 8.905331 8.911074 7.801789 6.526085 26 27 28 29 30 26 C 0.000000 27 C 1.395687 0.000000 28 C 2.408125 1.386683 0.000000 29 C 2.828344 2.432051 1.386652 0.000000 30 C 2.446271 2.789587 2.382702 1.390875 0.000000 31 C 1.395113 2.379496 2.720065 2.393820 1.385063 32 H 5.130698 5.028257 5.591482 6.206104 6.281704 33 H 3.339414 4.173447 4.574547 4.312620 3.495142 34 H 3.189903 3.605125 4.991186 5.874744 5.631825 35 H 2.729290 3.991167 4.939866 5.002194 4.065682 36 H 7.256166 8.305606 9.582745 9.977964 9.130598 37 H 8.385256 9.230482 10.592987 11.206649 10.530011 38 H 10.112640 10.740949 12.127603 12.922337 12.414465 39 H 8.167638 8.259261 9.564638 10.675180 10.612140 40 H 5.884177 6.159384 7.515732 8.508429 8.317982 41 H 2.148994 1.082542 2.147993 3.406747 3.872002 42 H 3.911861 3.407585 2.148528 1.083737 2.164215 43 H 3.413011 3.873002 3.380558 2.164351 1.083983 44 H 2.883784 4.165547 5.138187 5.202561 4.241870 45 H 3.452413 4.429281 5.663353 6.124616 5.460233 46 H 3.367823 3.679727 4.790147 5.530750 5.331057 47 H 4.012524 4.695738 5.622248 5.982537 5.465817 48 H 2.673377 3.131228 3.899256 4.278974 3.954055 31 32 33 34 35 31 C 0.000000 32 H 5.769376 0.000000 33 H 2.921208 4.161564 0.000000 34 H 4.429058 5.329341 5.229045 0.000000 35 H 2.808244 7.022128 4.433289 3.506001 0.000000 36 H 7.769799 9.365643 8.081202 5.296229 5.189437 37 H 9.149602 9.526069 9.189063 5.769224 6.830394 38 H 11.056510 10.478257 10.978115 7.139367 8.952132 39 H 9.442413 8.332315 9.793401 5.014019 8.070939 40 H 7.103141 7.104501 7.729725 2.718018 5.607939 41 H 3.368862 4.893601 4.864872 3.168107 4.476119 42 H 3.388107 6.880015 5.077748 6.928542 6.006779 43 H 2.136656 7.000678 3.766033 6.552724 4.548522 44 H 2.962467 5.170898 2.560356 3.553531 2.464121 45 H 4.145716 4.703617 3.728495 2.414594 3.244626 46 H 4.338978 7.415619 6.381786 2.594931 3.061121 47 H 4.487395 8.574029 6.704043 3.872761 2.512570 48 H 3.169938 7.586517 5.748322 3.686339 2.477370 36 37 38 39 40 36 H 0.000000 37 H 2.232315 0.000000 38 H 4.673105 2.455964 0.000000 39 H 6.325388 4.958663 4.304819 0.000000 40 H 4.796721 4.300500 4.958230 2.472934 0.000000 41 H 8.240706 8.930535 10.240256 7.440735 5.493283 42 H 11.039299 12.289201 13.998239 11.665185 9.537793 43 H 9.618129 11.151388 13.138291 11.560672 9.228557 44 H 5.561342 6.822040 8.795550 8.041118 5.807140 45 H 4.830874 5.590256 7.307001 6.367782 4.283483 46 H 5.850833 6.833995 8.405979 6.368489 4.053137 47 H 5.453176 6.920178 8.816256 7.554040 5.194346 48 H 6.739417 8.085992 9.891400 8.070256 5.696569 41 42 43 44 45 41 H 0.000000 42 H 4.290861 0.000000 43 H 4.955499 2.523141 0.000000 44 H 4.627949 6.211351 4.702550 0.000000 45 H 4.470930 7.181932 6.132626 1.771569 0.000000 46 H 3.475547 6.492096 6.183570 4.678202 4.363378 47 H 4.834177 6.899080 6.074324 4.791627 4.919179 48 H 3.439584 5.179235 4.689971 4.427591 4.787552 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.771799 1.770533 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): 0.2419472 0.0696856 0.0645806 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 3124.7144543408 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-28393.chk" B after Tr= 0.000702 -0.000349 0.000266 Rot= 1.000000 0.000009 0.000009 -0.000016 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3002. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1104 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2405. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2861 867. Error on total polarization charges = 0.00904 SCF Done: E(RM06L) = -1795.28692320 A.U. after 7 cycles NFock= 7 Conv=0.34D-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 -0.000002158 -0.000000236 0.000000668 2 9 0.000001347 0.000002321 -0.000006659 3 9 0.000006022 -0.000003566 -0.000006966 4 8 0.000002010 0.000004205 -0.000015049 5 7 0.000010278 0.000006481 -0.000000483 6 7 -0.000006399 0.000001950 -0.000009733 7 7 0.000002792 0.000020717 0.000027341 8 7 -0.000002176 0.000004472 0.000002120 9 7 0.000004082 -0.000000550 -0.000002585 10 6 0.000009352 -0.000008304 -0.000011853 11 6 -0.000010666 -0.000022954 -0.000022140 12 6 -0.000003891 -0.000006253 0.000005130 13 6 -0.000003277 0.000013537 0.000006335 14 6 -0.000012841 0.000000977 0.000005307 15 6 0.000000291 -0.000000159 -0.000000078 16 6 0.000011338 -0.000002608 0.000001346 17 6 -0.000000208 -0.000000325 0.000000074 18 6 0.000000726 -0.000000611 -0.000001650 19 6 0.000001171 -0.000001283 -0.000001518 20 6 0.000000221 -0.000001888 0.000000567 21 6 0.000000833 0.000001044 0.000002590 22 6 0.000001589 -0.000001422 0.000001105 23 6 0.000002370 0.000001322 -0.000003118 24 6 0.000005004 -0.000001144 -0.000002740 25 6 0.000002918 -0.000003271 -0.000001628 26 6 0.000005663 -0.000003873 0.000009571 27 6 -0.000000250 0.000002914 0.000002844 28 6 -0.000013690 0.000003674 0.000012576 29 6 -0.000003197 0.000000484 -0.000003992 30 6 -0.000000125 0.000000712 -0.000000744 31 6 -0.000007216 -0.000001085 0.000004760 32 1 0.000000507 0.000000536 0.000000124 33 1 0.000000496 -0.000000914 -0.000000043 34 1 -0.000001601 0.000000196 -0.000001592 35 1 -0.000001030 -0.000004168 0.000002992 36 1 0.000002637 0.000000459 0.000001782 37 1 0.000003141 0.000000013 0.000001151 38 1 0.000002097 0.000000217 -0.000000183 39 1 0.000001933 -0.000000198 -0.000002967 40 1 0.000001747 0.000000148 -0.000000899 41 1 -0.000000092 -0.000002881 0.000001364 42 1 -0.000004298 0.000001224 0.000001224 43 1 -0.000002426 0.000000773 0.000001354 44 1 0.000000763 0.000000972 0.000001154 45 1 -0.000001037 -0.000000088 0.000002735 46 1 -0.000000383 -0.000000067 -0.000000172 47 1 -0.000000682 -0.000000909 -0.000000266 48 1 -0.000003683 -0.000000589 0.000000843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027341 RMS 0.000005811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023864 RMS 0.000004083 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 9 10 11 12 15 13 18 17 19 20 21 22 23 24 25 26 27 DE= -3.71D-08 DEPred=-4.09D-08 R= 9.07D-01 Trust test= 9.07D-01 RLast= 3.70D-03 DXMaxT set to 1.41D-01 ITU= 0 0 0 1 1 0 1 0 -1 -1 0 -1 -1 -1 1 1 1 1 1 1 ITU= 1 0 1 1 -1 1 0 Eigenvalues --- 0.00159 0.00314 0.00353 0.00551 0.00738 Eigenvalues --- 0.00848 0.01101 0.01206 0.01330 0.01636 Eigenvalues --- 0.01661 0.01814 0.01894 0.02019 0.02047 Eigenvalues --- 0.02120 0.02132 0.02145 0.02174 0.02183 Eigenvalues --- 0.02185 0.02207 0.02212 0.02219 0.02230 Eigenvalues --- 0.02237 0.02245 0.02257 0.02260 0.02325 Eigenvalues --- 0.02404 0.02446 0.02592 0.02988 0.03513 Eigenvalues --- 0.04204 0.04649 0.04832 0.05106 0.05506 Eigenvalues --- 0.05573 0.05630 0.05855 0.06179 0.06801 Eigenvalues --- 0.07149 0.08254 0.08682 0.09565 0.12698 Eigenvalues --- 0.15206 0.15663 0.15925 0.15984 0.15997 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16012 Eigenvalues --- 0.16015 0.16063 0.16078 0.16293 0.16919 Eigenvalues --- 0.18828 0.20208 0.20503 0.21670 0.22041 Eigenvalues --- 0.22403 0.22870 0.23369 0.23518 0.23709 Eigenvalues --- 0.24196 0.24462 0.24702 0.24899 0.24993 Eigenvalues --- 0.25014 0.25297 0.25574 0.25810 0.26388 Eigenvalues --- 0.28784 0.29529 0.30033 0.30529 0.30871 Eigenvalues --- 0.32213 0.33606 0.34368 0.34406 0.34483 Eigenvalues --- 0.34558 0.34707 0.35110 0.35251 0.35310 Eigenvalues --- 0.35398 0.35434 0.35484 0.35531 0.35575 Eigenvalues --- 0.35733 0.35820 0.35964 0.36355 0.37939 Eigenvalues --- 0.39093 0.39249 0.41451 0.41759 0.42280 Eigenvalues --- 0.43073 0.44194 0.44526 0.45192 0.45918 Eigenvalues --- 0.46653 0.46792 0.46926 0.47152 0.47463 Eigenvalues --- 0.47568 0.48044 0.49380 0.50207 0.51601 Eigenvalues --- 0.51951 0.53141 0.53661 0.55060 0.58506 Eigenvalues --- 0.63328 0.66142 1.22342 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-4.86486575D-08. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 0.94938 0.32661 -0.18142 -0.04046 -0.05410 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00030456 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29340 0.00000 -0.00002 0.00001 -0.00001 3.29340 R2 3.23630 -0.00000 0.00001 -0.00001 -0.00000 3.23630 R3 2.57183 -0.00001 0.00002 -0.00002 0.00001 2.57184 R4 2.54643 0.00001 -0.00004 0.00003 -0.00001 2.54642 R5 2.66426 -0.00000 -0.00001 -0.00000 -0.00001 2.66425 R6 1.84036 -0.00000 -0.00000 0.00000 0.00000 1.84036 R7 2.56761 -0.00000 0.00000 -0.00002 -0.00001 2.56760 R8 2.55045 -0.00000 0.00000 -0.00001 -0.00001 2.55044 R9 2.73182 0.00001 -0.00002 0.00003 0.00001 2.73183 R10 2.50711 -0.00000 0.00000 -0.00000 0.00000 2.50712 R11 2.56879 0.00000 -0.00001 0.00001 0.00000 2.56880 R12 2.49970 0.00001 -0.00001 0.00003 0.00001 2.49972 R13 2.47007 -0.00000 0.00001 0.00000 0.00001 2.47008 R14 2.60584 -0.00000 -0.00000 0.00000 -0.00000 2.60583 R15 2.20941 0.00000 0.00000 0.00000 0.00000 2.20941 R16 2.04362 0.00000 -0.00000 0.00000 0.00000 2.04362 R17 2.04443 -0.00000 0.00000 -0.00000 -0.00000 2.04443 R18 2.93210 -0.00001 0.00004 -0.00004 -0.00001 2.93210 R19 2.06360 -0.00000 -0.00001 0.00000 -0.00001 2.06359 R20 2.06471 0.00000 -0.00001 0.00001 -0.00000 2.06471 R21 2.95523 0.00001 -0.00004 0.00003 -0.00001 2.95522 R22 2.87131 -0.00001 0.00003 -0.00004 -0.00001 2.87130 R23 2.88750 0.00000 0.00001 -0.00000 0.00001 2.88751 R24 2.83504 -0.00000 0.00001 0.00000 0.00001 2.83505 R25 2.06842 -0.00000 0.00000 -0.00001 -0.00000 2.06842 R26 2.06453 0.00000 0.00000 -0.00000 0.00000 2.06453 R27 2.06415 0.00000 -0.00000 0.00000 -0.00000 2.06415 R28 2.06555 -0.00000 -0.00000 0.00000 0.00000 2.06555 R29 2.59905 0.00000 -0.00000 -0.00000 -0.00000 2.59904 R30 2.04176 -0.00000 -0.00000 0.00000 -0.00000 2.04176 R31 2.76600 0.00000 0.00000 -0.00000 0.00000 2.76600 R32 2.69082 -0.00000 -0.00000 -0.00000 -0.00001 2.69082 R33 2.65355 0.00000 0.00001 0.00000 0.00001 2.65356 R34 2.65227 0.00000 0.00000 0.00000 0.00000 2.65227 R35 2.61434 -0.00000 -0.00000 0.00000 -0.00000 2.61434 R36 2.05129 -0.00000 -0.00000 -0.00000 -0.00000 2.05129 R37 2.65405 0.00000 0.00000 0.00000 0.00001 2.65406 R38 2.04979 0.00000 0.00000 -0.00000 -0.00000 2.04979 R39 2.65152 0.00000 -0.00000 0.00000 0.00000 2.65152 R40 2.61708 -0.00000 -0.00000 0.00000 0.00000 2.61708 R41 2.05002 0.00000 0.00000 -0.00000 -0.00000 2.05002 R42 2.04948 0.00000 0.00000 -0.00000 -0.00000 2.04948 R43 2.63747 -0.00000 -0.00001 0.00001 -0.00000 2.63747 R44 2.63638 0.00001 0.00000 -0.00001 -0.00000 2.63638 R45 2.62045 -0.00000 0.00001 -0.00001 -0.00000 2.62045 R46 2.04571 0.00000 0.00000 0.00000 0.00001 2.04572 R47 2.62039 0.00000 0.00000 0.00000 0.00001 2.62040 R48 2.62837 -0.00000 -0.00000 -0.00001 -0.00001 2.62837 R49 2.04797 -0.00000 0.00000 -0.00000 0.00000 2.04797 R50 2.61739 0.00000 -0.00001 0.00001 0.00000 2.61739 R51 2.04843 0.00000 -0.00000 -0.00000 -0.00000 2.04843 A1 1.55976 -0.00000 0.00000 0.00000 0.00001 1.55977 A2 1.85546 -0.00000 -0.00003 -0.00001 -0.00004 1.85542 A3 1.91533 -0.00000 -0.00000 0.00000 0.00000 1.91533 A4 2.12234 0.00000 0.00001 0.00004 0.00005 2.12239 A5 2.23923 -0.00000 0.00001 -0.00003 -0.00002 2.23921 A6 1.77465 0.00001 -0.00000 0.00002 0.00001 1.77466 A7 1.77888 0.00000 0.00000 0.00000 0.00001 1.77889 A8 1.95429 0.00000 -0.00000 -0.00000 -0.00001 1.95429 A9 2.02334 -0.00001 -0.00000 -0.00002 -0.00002 2.02332 A10 2.11342 0.00000 -0.00000 0.00001 0.00001 2.11343 A11 2.14638 0.00000 0.00000 0.00001 0.00001 2.14639 A12 1.93250 -0.00000 0.00000 -0.00001 -0.00001 1.93249 A13 2.13569 0.00000 -0.00001 -0.00001 -0.00002 2.13567 A14 2.21485 0.00000 0.00001 0.00001 0.00002 2.21487 A15 1.96969 -0.00000 -0.00001 0.00001 -0.00001 1.96969 A16 1.87664 0.00000 -0.00002 0.00001 -0.00001 1.87663 A17 1.88665 0.00000 0.00005 -0.00003 0.00002 1.88667 A18 1.93264 0.00000 0.00002 -0.00003 -0.00001 1.93263 A19 1.90466 0.00000 -0.00005 0.00006 0.00001 1.90466 A20 1.89148 -0.00000 0.00001 -0.00001 -0.00001 1.89148 A21 1.91699 0.00000 -0.00002 0.00004 0.00002 1.91701 A22 1.92627 0.00000 0.00002 -0.00002 -0.00000 1.92627 A23 1.86463 -0.00001 -0.00002 -0.00007 -0.00008 1.86455 A24 1.90211 -0.00000 0.00001 0.00001 0.00002 1.90213 A25 1.92736 0.00000 0.00003 -0.00001 0.00002 1.92737 A26 1.92643 0.00001 -0.00003 0.00005 0.00002 1.92646 A27 1.94032 -0.00000 0.00004 -0.00003 0.00001 1.94033 A28 1.92532 -0.00000 0.00004 -0.00002 0.00002 1.92535 A29 1.87952 0.00000 -0.00001 0.00003 0.00002 1.87954 A30 1.92365 0.00000 -0.00006 0.00003 -0.00002 1.92363 A31 1.90489 -0.00000 -0.00000 -0.00001 -0.00001 1.90487 A32 1.88876 -0.00000 -0.00001 0.00000 -0.00001 1.88875 A33 1.92521 -0.00000 -0.00002 0.00001 -0.00001 1.92521 A34 1.93269 0.00000 -0.00000 0.00000 -0.00000 1.93269 A35 1.93130 0.00000 0.00000 0.00000 0.00000 1.93130 A36 1.89386 -0.00000 0.00001 -0.00000 0.00000 1.89386 A37 1.89066 -0.00000 -0.00000 0.00001 0.00001 1.89067 A38 1.88894 -0.00000 0.00002 -0.00003 -0.00001 1.88893 A39 1.98721 0.00000 0.00000 -0.00001 -0.00000 1.98721 A40 2.14046 -0.00000 0.00001 -0.00004 -0.00003 2.14043 A41 2.15550 0.00000 -0.00002 0.00005 0.00003 2.15554 A42 1.93217 -0.00000 -0.00000 -0.00000 -0.00001 1.93216 A43 2.10204 0.00000 -0.00001 -0.00000 -0.00001 2.10204 A44 2.24884 -0.00000 0.00001 0.00001 0.00001 2.24886 A45 1.99131 0.00000 0.00000 0.00001 0.00001 1.99132 A46 2.08862 -0.00000 0.00001 -0.00001 0.00000 2.08862 A47 2.20323 0.00000 -0.00001 -0.00000 -0.00001 2.20322 A48 2.11571 0.00000 -0.00001 0.00000 -0.00000 2.11570 A49 2.09699 -0.00000 0.00001 -0.00001 -0.00000 2.09698 A50 2.07049 0.00000 -0.00000 0.00001 0.00001 2.07050 A51 2.11134 -0.00000 0.00000 -0.00001 -0.00001 2.11134 A52 2.09679 0.00000 -0.00000 0.00000 0.00000 2.09679 A53 2.07500 0.00000 0.00000 0.00000 0.00000 2.07500 A54 2.09245 -0.00000 -0.00000 -0.00000 -0.00000 2.09245 A55 2.10046 -0.00000 0.00001 -0.00001 -0.00000 2.10046 A56 2.09026 0.00000 -0.00001 0.00001 0.00001 2.09027 A57 2.09630 -0.00000 -0.00001 -0.00000 -0.00001 2.09629 A58 2.09824 -0.00000 0.00001 -0.00001 -0.00000 2.09824 A59 2.08864 0.00000 -0.00000 0.00001 0.00001 2.08865 A60 2.09286 -0.00000 0.00000 -0.00002 -0.00001 2.09285 A61 2.09014 0.00000 -0.00000 0.00002 0.00001 2.09015 A62 2.10018 0.00000 -0.00000 0.00000 -0.00000 2.10018 A63 2.11058 0.00000 -0.00000 0.00001 0.00000 2.11058 A64 2.08041 0.00000 0.00001 -0.00000 0.00001 2.08042 A65 2.09218 -0.00000 -0.00001 -0.00000 -0.00001 2.09217 A66 2.10563 -0.00002 -0.00003 -0.00002 -0.00005 2.10558 A67 2.13533 0.00002 0.00003 0.00002 0.00006 2.13539 A68 2.04196 0.00000 -0.00000 -0.00000 -0.00000 2.04196 A69 2.09227 0.00000 0.00001 -0.00000 0.00001 2.09227 A70 2.08960 -0.00000 -0.00002 0.00001 -0.00001 2.08960 A71 2.10131 0.00000 0.00001 -0.00001 -0.00000 2.10131 A72 2.06949 -0.00000 0.00001 -0.00001 0.00000 2.06950 A73 2.07477 -0.00000 0.00001 -0.00000 0.00001 2.07478 A74 2.13892 0.00000 -0.00002 0.00001 -0.00001 2.13891 A75 2.06214 -0.00000 0.00002 -0.00001 0.00000 2.06215 A76 2.10060 0.00000 -0.00002 0.00002 -0.00000 2.10059 A77 2.12043 -0.00000 0.00000 -0.00001 -0.00000 2.12043 A78 2.07977 0.00000 -0.00001 0.00001 -0.00000 2.07977 A79 2.12032 -0.00000 0.00000 -0.00001 -0.00000 2.12031 A80 2.08309 -0.00000 0.00001 -0.00000 0.00000 2.08309 A81 2.07721 0.00001 0.00001 0.00001 0.00002 2.07722 A82 2.05440 -0.00001 -0.00001 -0.00000 -0.00002 2.05438 A83 2.15129 -0.00000 0.00000 -0.00000 0.00000 2.15129 A84 3.14090 0.00000 0.00003 -0.00006 -0.00003 3.14087 A85 3.14205 -0.00000 -0.00016 0.00010 -0.00006 3.14199 D1 0.00009 0.00000 0.00015 -0.00009 0.00006 0.00015 D2 3.13724 -0.00000 -0.00006 -0.00002 -0.00008 3.13716 D3 0.00461 -0.00000 -0.00015 0.00008 -0.00008 0.00454 D4 -3.12119 -0.00000 -0.00004 0.00002 -0.00002 -3.12121 D5 1.22425 0.00000 -0.00015 -0.00000 -0.00015 1.22409 D6 -0.87336 0.00000 -0.00017 -0.00002 -0.00019 -0.87355 D7 -2.96819 -0.00000 -0.00014 -0.00003 -0.00017 -2.96836 D8 0.01024 0.00001 -0.00006 0.00016 0.00009 0.01033 D9 3.04088 0.00001 0.00008 0.00029 0.00037 3.04125 D10 -0.01256 -0.00001 0.00004 -0.00031 -0.00027 -0.01283 D11 -3.13692 -0.00000 0.00000 -0.00005 -0.00004 -3.13697 D12 -3.03369 -0.00002 -0.00010 -0.00047 -0.00058 -3.03427 D13 0.12513 -0.00000 -0.00015 -0.00020 -0.00035 0.12478 D14 -1.34869 0.00000 0.00001 -0.00009 -0.00008 -1.34877 D15 2.79808 0.00000 -0.00000 -0.00006 -0.00006 2.79802 D16 0.75946 0.00000 -0.00003 -0.00003 -0.00006 0.75940 D17 1.65971 0.00000 0.00017 0.00009 0.00026 1.65997 D18 -0.47670 0.00000 0.00016 0.00011 0.00027 -0.47643 D19 -2.51533 0.00000 0.00013 0.00014 0.00027 -2.51505 D20 -0.00511 0.00000 0.00006 0.00005 0.00011 -0.00501 D21 3.12662 -0.00001 0.00004 -0.00012 -0.00008 3.12654 D22 -0.00201 -0.00001 -0.00004 -0.00023 -0.00026 -0.00227 D23 -3.13353 -0.00000 -0.00001 -0.00006 -0.00007 -3.13361 D24 0.00861 0.00002 -0.00001 0.00031 0.00031 0.00891 D25 3.13201 0.00000 0.00004 0.00003 0.00007 3.13207 D26 -0.00479 0.00000 -0.00011 0.00008 -0.00003 -0.00483 D27 3.14129 0.00000 0.00010 0.00001 0.00011 3.14139 D28 0.00854 -0.00000 -0.00001 -0.00002 -0.00003 0.00852 D29 -3.14037 -0.00000 0.00004 -0.00005 -0.00002 -3.14038 D30 1.22234 -0.00000 -0.00008 -0.00002 -0.00009 1.22225 D31 -2.94863 -0.00000 -0.00005 -0.00002 -0.00007 -2.94870 D32 -0.82974 0.00001 -0.00006 0.00005 -0.00002 -0.82976 D33 -2.95613 -0.00001 -0.00009 -0.00002 -0.00011 -2.95624 D34 -0.84392 -0.00000 -0.00006 -0.00002 -0.00009 -0.84400 D35 1.27497 0.00001 -0.00007 0.00004 -0.00003 1.27494 D36 -0.87551 -0.00000 -0.00009 -0.00002 -0.00012 -0.87563 D37 1.23670 -0.00000 -0.00007 -0.00002 -0.00009 1.23661 D38 -2.92760 0.00001 -0.00008 0.00004 -0.00004 -2.92763 D39 -0.99314 0.00000 0.00001 -0.00003 -0.00003 -0.99317 D40 1.14637 0.00000 -0.00001 -0.00003 -0.00004 1.14633 D41 -3.07904 0.00000 -0.00001 -0.00002 -0.00003 -3.07907 D42 -3.09967 0.00000 0.00001 -0.00008 -0.00007 -3.09974 D43 -0.96016 0.00000 -0.00001 -0.00007 -0.00008 -0.96024 D44 1.09762 0.00000 -0.00000 -0.00006 -0.00006 1.09755 D45 1.06406 -0.00001 -0.00002 -0.00010 -0.00012 1.06395 D46 -3.07961 -0.00001 -0.00003 -0.00009 -0.00013 -3.07974 D47 -1.02184 -0.00001 -0.00003 -0.00008 -0.00011 -1.02195 D48 0.01844 -0.00000 0.00003 -0.00002 0.00001 0.01845 D49 -3.09773 -0.00000 -0.00001 -0.00003 -0.00004 -3.09777 D50 2.10249 -0.00000 0.00001 -0.00001 -0.00000 2.10249 D51 -1.01367 -0.00000 -0.00003 -0.00002 -0.00005 -1.01373 D52 -2.07629 0.00000 0.00003 0.00002 0.00005 -2.07624 D53 1.09073 0.00000 -0.00002 0.00001 -0.00000 1.09073 D54 1.02155 -0.00000 -0.00007 -0.00015 -0.00021 1.02134 D55 3.11831 -0.00000 -0.00007 -0.00014 -0.00021 3.11809 D56 -1.07031 -0.00000 -0.00005 -0.00017 -0.00022 -1.07053 D57 -1.11892 0.00000 -0.00011 -0.00012 -0.00023 -1.11915 D58 0.97784 0.00000 -0.00011 -0.00012 -0.00023 0.97761 D59 3.07241 0.00000 -0.00009 -0.00015 -0.00024 3.07217 D60 3.09227 0.00000 -0.00006 -0.00014 -0.00020 3.09207 D61 -1.09417 0.00000 -0.00007 -0.00013 -0.00020 -1.09436 D62 1.00040 0.00000 -0.00005 -0.00016 -0.00021 1.00020 D63 2.27932 0.00000 0.00065 -0.00013 0.00052 2.27983 D64 -0.86715 0.00000 0.00042 -0.00006 0.00036 -0.86679 D65 -1.85461 -0.00000 0.00069 -0.00016 0.00052 -1.85409 D66 1.28211 -0.00000 0.00046 -0.00009 0.00037 1.28248 D67 0.22723 -0.00000 0.00065 -0.00016 0.00049 0.22772 D68 -2.91923 -0.00000 0.00041 -0.00008 0.00033 -2.91890 D69 -0.00836 0.00000 0.00013 -0.00005 0.00007 -0.00829 D70 3.14111 0.00000 0.00007 -0.00001 0.00006 3.14118 D71 3.11576 0.00000 0.00000 0.00001 0.00001 3.11577 D72 -0.01795 0.00000 -0.00005 0.00005 -0.00000 -0.01795 D73 3.00609 -0.00000 -0.00009 -0.00009 -0.00017 3.00592 D74 -0.13593 -0.00000 -0.00011 -0.00007 -0.00018 -0.13610 D75 -0.14378 -0.00000 -0.00003 -0.00013 -0.00016 -0.14394 D76 2.99738 -0.00000 -0.00006 -0.00011 -0.00017 2.99722 D77 3.13685 0.00000 -0.00002 0.00001 -0.00002 3.13683 D78 -0.01612 -0.00000 -0.00002 -0.00001 -0.00003 -0.01615 D79 -0.00432 -0.00000 -0.00000 -0.00001 -0.00001 -0.00433 D80 3.12590 -0.00000 0.00001 -0.00003 -0.00003 3.12587 D81 -3.13825 -0.00000 0.00003 -0.00001 0.00001 -3.13823 D82 -0.00276 0.00000 0.00000 0.00001 0.00001 -0.00275 D83 0.00293 0.00000 0.00000 0.00001 0.00001 0.00294 D84 3.13842 0.00000 -0.00002 0.00003 0.00001 3.13842 D85 0.00276 0.00000 -0.00000 0.00001 0.00001 0.00277 D86 3.13907 -0.00000 0.00001 -0.00001 -0.00000 3.13907 D87 -3.12760 0.00000 -0.00001 0.00003 0.00002 -3.12758 D88 0.00871 0.00000 -0.00000 0.00001 0.00001 0.00872 D89 3.14016 -0.00000 -0.00000 0.00000 0.00000 3.14016 D90 0.00025 -0.00000 0.00000 -0.00000 0.00000 0.00025 D91 0.00382 0.00000 -0.00001 0.00002 0.00001 0.00383 D92 -3.13609 0.00000 -0.00001 0.00002 0.00001 -3.13608 D93 -3.14153 -0.00000 0.00000 -0.00001 -0.00000 -3.14154 D94 0.00193 -0.00000 0.00001 -0.00001 0.00000 0.00194 D95 -0.00162 -0.00000 -0.00000 -0.00001 -0.00001 -0.00163 D96 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D97 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D98 -3.13545 -0.00000 0.00002 -0.00002 0.00000 -3.13545 D99 3.13971 0.00000 -0.00001 0.00000 -0.00001 3.13970 D100 0.00426 -0.00000 0.00002 -0.00002 -0.00001 0.00425 D101 -3.12356 -0.00000 -0.00006 -0.00000 -0.00006 -3.12362 D102 0.01416 0.00000 -0.00007 0.00003 -0.00003 0.01413 D103 -0.00608 -0.00000 -0.00002 0.00001 -0.00001 -0.00608 D104 3.13165 0.00000 -0.00003 0.00004 0.00002 3.13166 D105 0.00812 0.00000 0.00005 0.00002 0.00006 0.00818 D106 3.12314 -0.00000 0.00006 -0.00001 0.00005 3.12319 D107 -3.10892 0.00000 0.00001 0.00001 0.00001 -3.10891 D108 0.00609 0.00000 0.00002 -0.00002 0.00000 0.00610 D109 -3.14097 0.00000 0.00000 0.00000 0.00001 -3.14096 D110 0.00121 0.00000 -0.00000 0.00000 0.00000 0.00121 D111 0.00452 -0.00000 0.00001 -0.00003 -0.00002 0.00450 D112 -3.13648 -0.00000 0.00001 -0.00003 -0.00002 -3.13651 D113 -3.13699 -0.00000 0.00001 -0.00001 0.00000 -3.13699 D114 -0.00043 -0.00000 -0.00000 0.00000 0.00000 -0.00043 D115 0.00401 0.00000 0.00002 -0.00001 0.00001 0.00402 D116 3.14057 -0.00000 0.00000 0.00000 0.00001 3.14058 D117 -0.00406 -0.00000 -0.00001 -0.00001 -0.00002 -0.00408 D118 3.13196 -0.00000 -0.00001 -0.00000 -0.00001 3.13195 D119 -3.14057 -0.00000 0.00000 -0.00001 -0.00001 -3.14058 D120 -0.00455 0.00000 0.00000 -0.00001 -0.00001 -0.00456 D121 3.11434 0.00000 0.00001 -0.00001 -0.00000 3.11434 D122 -0.00100 0.00000 -0.00001 0.00002 0.00001 -0.00099 D123 -0.02180 -0.00000 0.00001 -0.00001 -0.00001 -0.02181 D124 -3.13714 0.00000 -0.00001 0.00001 0.00000 -3.13714 Item Value Threshold Converged? Maximum Force 0.000024 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.001458 0.000006 NO RMS Displacement 0.000305 0.000004 NO Predicted change in Energy=-2.325014D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889697 8.119333 6.736326 2 9 0 -1.800320 10.944736 2.998186 3 9 0 2.388290 9.342951 -0.060047 4 8 0 1.183689 8.321230 4.464921 5 7 0 1.090599 11.287177 4.951719 6 7 0 2.380394 11.054726 5.310190 7 7 0 2.211583 12.976197 4.100018 8 7 0 -0.463704 7.306595 6.529685 9 7 0 3.547354 3.961659 12.096046 10 6 0 3.000085 12.099013 4.775770 11 6 0 1.016312 12.424311 4.228584 12 6 0 0.045052 10.325124 5.218393 13 6 0 0.055845 9.132681 4.225708 14 6 0 -1.258581 8.305636 4.409727 15 6 0 -1.273300 7.081911 3.494806 16 6 0 -1.412815 7.884463 5.841355 17 6 0 -2.155798 7.391276 8.101696 18 6 0 -0.861306 7.022429 7.819127 19 6 0 2.796138 4.484104 11.368250 20 6 0 0.074056 6.373944 8.739452 21 6 0 -0.235573 6.215177 10.099858 22 6 0 0.650014 5.596435 10.964050 23 6 0 1.880391 5.120121 10.482565 24 6 0 2.202714 5.276104 9.125904 25 6 0 1.307323 5.895724 8.270164 26 6 0 0.169770 9.633900 2.795863 27 6 0 1.242534 9.248687 1.990424 28 6 0 1.342212 9.732571 0.694736 29 6 0 0.408750 10.600406 0.148547 30 6 0 -0.661918 10.997178 0.942753 31 6 0 -0.758861 10.511970 2.236423 32 1 0 4.067140 12.233322 4.889179 33 1 0 0.080298 12.804291 3.841387 34 1 0 1.025775 7.877980 5.317582 35 1 0 -2.099950 8.956587 4.152004 36 1 0 -2.712313 7.262730 9.018835 37 1 0 -1.176257 6.588946 10.491922 38 1 0 0.401481 5.481240 12.013594 39 1 0 3.152583 4.908509 8.752456 40 1 0 1.554676 6.010843 7.220502 41 1 0 1.994229 8.575956 2.383225 42 1 0 0.522156 10.957461 -0.868380 43 1 0 -1.417945 11.680652 0.573563 44 1 0 -0.908552 10.855454 5.175181 45 1 0 0.182984 9.946738 6.234056 46 1 0 -0.411621 6.443105 3.702162 47 1 0 -2.183169 6.496802 3.646167 48 1 0 -1.232108 7.384624 2.445325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810753 0.000000 3 F 8.691668 5.427979 0.000000 4 O 4.668246 4.235375 4.792736 0.000000 5 N 5.390994 3.505848 5.530083 3.007071 0.000000 6 N 6.198731 4.778685 5.636460 3.101384 1.358715 7 N 7.520792 4.629928 5.526106 4.781050 2.198816 8 N 2.566844 5.243482 7.463591 2.829600 4.555312 9 N 9.351389 12.654329 13.344375 9.100925 10.523320 10 C 7.373681 5.247480 5.599581 4.203280 2.082348 11 C 6.330760 3.411222 5.456139 4.113288 1.349636 12 C 3.972706 2.952734 5.858102 2.424830 1.445624 13 C 4.000787 2.869791 4.883873 1.409861 2.497931 14 C 2.847510 3.041509 5.861278 2.442944 3.834317 15 C 3.767816 3.930114 5.581803 2.917847 5.039333 16 C 1.742791 4.195122 7.169528 2.971055 4.317058 17 C 1.712574 6.228905 9.543156 5.024253 5.969882 18 C 2.547552 6.285516 8.833237 4.137582 5.497275 19 C 8.185251 11.529318 12.425004 8.060985 9.505921 20 C 3.980293 7.574138 9.570887 4.826471 6.286504 21 C 4.688660 8.674728 10.949489 6.180799 7.347601 22 C 6.063680 9.902700 11.772371 7.067390 8.290162 23 C 6.766337 10.172989 11.368242 6.851608 8.321454 24 C 6.302911 9.257786 10.047656 5.660032 7.402271 25 C 4.991200 7.933708 9.079884 4.514226 6.334572 26 C 5.213589 2.374970 3.628044 2.353059 2.868618 27 C 6.393306 3.626448 2.350760 2.643251 3.598304 28 C 7.550656 4.080531 1.347509 4.028810 4.538944 29 C 7.773952 3.622015 2.354417 4.942293 4.899698 30 C 6.841818 2.350215 3.611903 4.792977 4.384886 31 C 5.523975 1.360957 4.067547 3.679544 3.375541 32 H 8.290624 6.297888 5.972238 4.878396 3.123924 33 H 6.257026 2.775906 5.703410 4.658766 2.134287 34 H 4.171572 4.771939 5.737724 0.973878 3.429384 35 H 2.829031 2.318149 6.167248 3.359149 4.031228 36 H 2.444397 7.115976 10.619302 6.085835 6.870207 37 H 4.402552 8.690135 11.473212 6.700365 7.609590 38 H 6.755808 10.769183 12.830941 8.103077 9.168089 39 H 7.133254 9.699428 9.894879 5.822900 7.706152 40 H 4.942935 7.309395 8.050109 3.615072 5.762156 41 H 6.558257 4.515296 2.590974 2.248404 3.842451 42 H 8.804957 4.510475 2.596632 5.985937 5.857080 43 H 7.268335 2.562533 4.511511 5.761674 5.061212 44 H 3.721353 2.354258 6.369023 3.362177 2.057408 45 H 3.610133 3.924328 6.696542 2.602600 2.065170 46 H 4.261074 4.763271 5.513876 2.579568 5.223321 47 H 3.561021 4.511160 6.537187 3.915945 5.947244 48 H 4.658335 3.647316 4.818633 3.285129 5.187185 6 7 8 9 10 6 N 0.000000 7 N 2.277074 0.000000 8 N 4.860509 6.723454 0.000000 9 N 9.885405 12.123640 7.632925 0.000000 10 C 1.326709 1.359348 6.167765 10.959127 0.000000 11 C 2.215029 1.322793 5.803148 11.828762 2.083408 12 C 2.448381 3.601779 3.330140 10.003095 3.474884 13 C 3.205290 4.408585 2.985436 10.043521 4.215477 14 C 4.648706 5.826843 2.474699 10.052196 5.714887 15 C 5.694591 6.874104 3.149035 10.341954 6.713718 16 C 4.972036 6.488010 1.307112 8.894538 6.194480 17 C 6.464550 8.141179 2.311184 7.761639 7.733544 18 C 5.750026 7.663013 1.378948 6.862699 7.067112 19 C 8.946844 11.193058 6.481106 1.169171 10.074186 20 C 6.244097 8.347641 2.458067 5.399040 7.553068 21 C 7.294206 9.364723 3.740237 4.834630 8.569417 22 C 8.046943 10.198741 4.881456 3.514041 9.279071 23 C 7.888156 10.127414 5.089274 2.593091 9.084391 24 C 6.927028 9.195164 4.239461 3.515333 8.130901 25 C 6.043859 8.266856 2.855934 4.836912 7.318266 26 C 3.636956 4.128048 4.445117 11.405077 4.243525 27 C 3.946816 4.391330 5.223778 11.635655 4.355629 28 C 4.912060 4.782559 6.572162 12.967495 5.000343 29 C 5.544037 4.950629 7.233899 14.023784 5.511083 30 C 5.322920 4.705513 6.698768 13.842414 5.414456 31 C 4.426912 4.285901 5.365971 12.596119 4.805899 32 H 2.100346 2.148890 6.891477 10.983147 1.081438 33 H 3.241728 2.153793 6.143903 12.583799 3.145735 34 H 3.453514 5.374051 2.003553 8.224567 4.691330 35 H 5.081050 5.894853 3.324627 10.952130 6.022814 36 H 7.353159 9.004622 3.354703 7.716847 8.603762 37 H 7.709948 9.650434 4.089263 5.638115 8.970901 38 H 8.939545 11.048780 5.844119 3.494630 10.145627 39 H 7.086710 9.360462 4.875352 3.497422 8.218311 40 H 5.456360 7.660620 2.496008 5.651624 6.718016 41 H 3.854939 4.728293 4.984560 10.864751 4.375837 42 H 6.452692 5.622672 8.308556 15.038930 6.268948 43 H 6.103671 5.223773 7.451063 14.731078 6.111675 44 H 3.297742 3.922853 3.824522 10.736753 4.121094 45 H 2.628645 4.224565 2.734220 9.027906 3.833398 46 H 5.625669 7.051297 2.956892 9.606682 6.691911 47 H 6.661062 7.842346 3.453549 10.519805 7.715367 48 H 5.892985 6.772201 4.156745 11.300281 6.750400 11 12 13 14 15 11 C 0.000000 12 C 2.515881 0.000000 13 C 3.428897 1.551599 0.000000 14 C 4.708655 2.536085 1.563836 0.000000 15 C 5.858497 3.902209 2.550785 1.528006 0.000000 16 C 5.395545 2.910375 2.515020 1.500245 2.483918 17 C 7.098924 4.665259 4.790317 3.907901 4.700846 18 C 6.752613 4.300360 4.266964 3.664485 4.344310 19 C 10.825410 8.916654 8.951781 8.914365 9.235803 20 C 7.605440 5.292496 5.290070 4.924822 5.461035 21 C 8.636690 6.387418 6.565241 6.147695 6.742019 22 C 9.597946 7.465859 7.633042 7.344499 7.854641 23 C 9.654538 7.627059 7.653617 7.541884 7.913480 24 C 8.745751 6.739195 6.595009 6.587940 6.859510 25 C 7.683847 5.525053 5.329325 5.224415 5.556141 26 C 3.248956 2.522300 1.519427 2.531606 3.013904 27 C 3.891674 3.607279 2.533414 3.605267 3.645203 28 C 4.454184 4.743123 3.805571 4.754096 4.659109 29 C 4.510262 5.090324 4.347644 5.118947 5.138731 30 C 3.955989 4.385494 3.843088 4.429482 4.713393 31 C 3.282833 3.094080 2.554102 3.137017 3.689645 32 H 3.127366 4.463944 5.113185 6.634750 7.549942 33 H 1.081864 2.836134 3.691750 4.727949 5.890499 34 H 4.674947 2.638213 1.925416 2.495070 3.040064 35 H 4.662839 2.758825 2.164231 1.094559 2.151666 36 H 7.968128 5.605771 5.842386 4.944175 5.711248 37 H 8.836756 6.577289 6.874161 6.320356 7.015131 38 H 10.449432 8.352545 8.608348 8.279602 8.828182 39 H 9.028640 7.175379 6.922778 7.061029 7.207982 40 H 7.097463 4.990032 4.578335 4.591399 4.798484 41 H 4.378528 3.859671 2.731670 3.841948 3.760921 42 H 5.326807 6.138101 5.431114 6.169410 6.105812 43 H 4.453966 5.054925 4.690669 5.111974 5.450046 44 H 2.657529 1.092007 2.190778 2.685146 4.146846 45 H 3.294650 1.092599 2.170786 2.845962 4.222735 46 H 6.171785 4.192562 2.779648 2.164951 1.092502 47 H 6.761009 4.700309 3.506695 2.170200 1.092302 48 H 5.799469 4.238818 2.807898 2.169756 1.093042 16 17 18 19 20 16 C 0.000000 17 C 2.429897 0.000000 18 C 2.226846 1.375355 0.000000 19 C 7.734616 6.606338 5.693529 0.000000 20 C 3.590462 2.532577 1.463706 4.229871 0.000000 21 C 4.723056 3.010502 2.498987 3.714391 1.404201 22 C 5.977653 4.391709 3.769363 2.450817 2.425919 23 C 6.326738 5.207447 4.269611 1.423921 2.805950 24 C 5.537495 4.951726 3.761056 2.451027 2.426063 25 C 4.153715 3.776012 2.485126 3.715828 1.403522 26 C 3.852289 6.212044 5.754657 10.339440 6.779581 27 C 4.872541 7.235073 6.584538 10.632900 7.428248 28 C 6.123183 8.519436 7.934564 11.982663 8.809429 29 C 6.565251 8.951425 8.558783 12.999635 9.580118 30 C 5.852276 8.153813 7.944992 12.769858 9.094199 31 C 4.508546 6.789079 6.584373 11.504931 7.752831 32 H 7.060391 8.514143 7.747747 10.180579 8.068558 33 H 5.516699 7.242312 7.080887 11.543612 8.083343 34 H 2.494214 4.255653 3.248195 7.159830 3.857083 35 H 2.115541 4.248927 4.327007 9.800459 5.695702 36 H 3.488785 1.080452 2.218844 6.601784 2.938001 37 H 4.833435 2.704887 2.725974 4.580200 2.163483 38 H 6.867582 5.048848 4.643647 2.673038 3.409419 39 H 6.178484 5.896315 4.631530 2.673865 3.409545 40 H 3.770742 4.055825 2.686751 4.590858 2.152043 41 H 4.903547 7.164294 6.333763 9.905402 6.995537 42 H 7.629415 10.017553 9.636971 14.028915 10.654570 43 H 6.493128 8.695744 8.631748 13.640897 9.852358 44 H 3.086236 4.703258 4.656689 9.626678 5.809774 45 H 2.637000 3.935526 3.486341 7.939074 4.365058 46 H 2.766956 4.826705 4.181773 8.537934 5.061122 47 H 2.708856 4.544510 4.408764 9.406116 5.572407 48 H 3.437370 5.731298 5.398742 10.210699 6.507194 21 22 23 24 25 21 C 0.000000 22 C 1.383450 0.000000 23 C 2.413071 1.404467 0.000000 24 C 2.788492 2.427400 1.403123 0.000000 25 C 2.414613 2.789023 2.413438 1.384899 0.000000 26 C 8.074671 9.124201 9.076663 7.949381 6.725768 27 C 8.783502 9.706493 9.464057 8.223043 7.119108 28 C 10.164535 11.092591 10.833555 9.575236 8.491744 29 C 10.893759 11.919440 11.789452 10.590535 9.428793 30 C 10.339336 11.459301 11.489610 10.387529 9.142959 31 C 8.976072 10.115280 10.199830 9.146046 7.873047 32 H 9.048900 9.624401 9.309429 8.356363 7.694985 33 H 9.093110 10.149389 10.314652 9.439511 8.297467 34 H 5.217862 6.101578 5.917196 4.760069 3.567401 35 H 6.809420 8.078174 8.404617 7.536482 6.159353 36 H 2.898313 4.226777 5.275055 5.302419 4.311228 37 H 1.085497 2.131490 3.391257 3.873887 3.403664 38 H 2.146366 1.084704 2.159081 3.409587 3.873708 39 H 3.873303 3.409874 2.157900 1.084822 2.147599 40 H 3.396680 3.873539 3.397136 2.142511 1.084540 41 H 8.372080 9.182321 8.806535 7.509741 6.504732 42 H 11.973540 12.990895 12.836015 11.618425 10.476195 43 H 11.046253 12.217053 12.333203 11.281398 10.006505 44 H 6.799817 7.974799 8.297021 7.511147 6.252035 45 H 5.389264 6.443299 6.650357 5.852941 4.671252 46 H 6.404175 7.387756 7.278562 6.132994 4.911318 47 H 6.747042 7.898671 8.071190 7.124156 5.824619 48 H 7.807212 8.905542 8.911388 7.802179 6.526430 26 27 28 29 30 26 C 0.000000 27 C 1.395687 0.000000 28 C 2.408130 1.386681 0.000000 29 C 2.828344 2.432047 1.386655 0.000000 30 C 2.446272 2.789583 2.382705 1.390871 0.000000 31 C 1.395111 2.379492 2.720068 2.393818 1.385065 32 H 5.131127 5.028840 5.592168 6.206757 6.282223 33 H 3.339537 4.173629 4.574856 4.313010 3.495514 34 H 3.189838 3.604969 4.991026 5.874627 5.631769 35 H 2.729377 3.991234 4.939973 5.002338 4.065862 36 H 7.256323 8.305625 9.582792 9.978133 9.130899 37 H 8.385276 9.230398 10.592918 11.206671 10.530132 38 H 10.112608 10.740809 12.127462 12.922278 12.414504 39 H 8.167465 8.258965 9.564301 10.674903 10.611963 40 H 5.884040 6.159122 7.515452 8.508219 8.317869 41 H 2.148992 1.082546 2.147994 3.406748 3.872001 42 H 3.911862 3.407581 2.148530 1.083738 2.164212 43 H 3.413012 3.872996 3.380558 2.164345 1.083981 44 H 2.883770 4.165519 5.138209 5.202633 4.241976 45 H 3.452422 4.429259 5.663368 6.124678 5.460327 46 H 3.367575 3.679343 4.789690 5.530311 5.330719 47 H 4.012570 4.695721 5.622228 5.982554 5.465896 48 H 2.673458 3.131376 3.899300 4.278886 3.953907 31 32 33 34 35 31 C 0.000000 32 H 5.769788 0.000000 33 H 2.921443 4.161585 0.000000 34 H 4.429037 5.329394 5.228921 0.000000 35 H 2.808413 7.022352 4.433372 3.506012 0.000000 36 H 7.770112 9.365993 8.081679 5.296330 5.189430 37 H 9.149732 9.525908 9.189073 5.769259 6.830336 38 H 11.056569 10.477832 10.977942 7.139376 8.952083 39 H 9.442290 8.331519 9.792901 5.013923 8.070947 40 H 7.103072 7.103998 7.729369 2.717911 5.607974 41 H 3.368858 4.894190 4.864996 3.167889 4.476133 42 H 3.388107 6.880714 5.078181 6.928417 6.006929 43 H 2.136660 7.001154 3.766426 6.552694 4.548725 44 H 2.962548 5.170864 2.560234 3.553484 2.464146 45 H 4.145796 4.703598 3.728406 2.414536 3.244554 46 H 4.338735 7.415857 6.381696 2.595102 3.061111 47 H 4.487493 8.574328 6.704163 3.872803 2.512635 48 H 3.169841 7.587116 5.748407 3.686637 2.477290 36 37 38 39 40 36 H 0.000000 37 H 2.232362 0.000000 38 H 4.673115 2.455963 0.000000 39 H 6.325371 4.958675 4.304835 0.000000 40 H 4.796709 4.300510 4.958233 2.472919 0.000000 41 H 8.240596 8.930350 10.240026 7.440366 5.492928 42 H 11.039467 12.289222 13.998172 11.664881 9.537564 43 H 9.618526 11.151580 13.138392 11.560533 9.228489 44 H 5.561914 6.822205 8.795581 8.040887 5.806986 45 H 4.831318 5.590325 7.306947 6.367465 4.283210 46 H 5.850810 6.834235 8.406321 6.368987 4.053626 47 H 5.452724 6.920023 8.816214 7.554277 5.194565 48 H 6.739206 8.086034 9.891575 8.070722 5.696995 41 42 43 44 45 41 H 0.000000 42 H 4.290863 0.000000 43 H 4.955497 2.523132 0.000000 44 H 4.627880 6.211438 4.702693 0.000000 45 H 4.470856 7.182005 6.132749 1.771562 0.000000 46 H 3.475164 6.491626 6.183261 4.678199 4.363426 47 H 4.834103 6.899086 6.074435 4.791698 4.919137 48 H 3.439823 5.179117 4.689764 4.427579 4.787629 46 47 48 46 H 0.000000 47 H 1.773245 0.000000 48 H 1.771806 1.770526 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): 0.2419194 0.0696880 0.0645810 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 3124.6905920268 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-28393.chk" B after Tr= 0.000392 -0.000134 0.000076 Rot= 1.000000 0.000003 0.000004 -0.000009 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 604. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3145 2694. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 604. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2377 574. Error on total polarization charges = 0.00904 SCF Done: E(RM06L) = -1795.28692322 A.U. after 6 cycles NFock= 6 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 -0.000002573 0.000006720 0.000003253 2 9 0.000004628 -0.000003130 -0.000001917 3 9 0.000007503 -0.000003887 -0.000008370 4 8 0.000000848 -0.000000333 0.000004616 5 7 0.000009938 0.000001684 -0.000013297 6 7 -0.000004462 -0.000004225 -0.000001422 7 7 0.000006136 -0.000003740 -0.000013531 8 7 -0.000008280 0.000006979 -0.000002217 9 7 0.000001620 -0.000001214 -0.000006030 10 6 -0.000005876 0.000006240 0.000007741 11 6 -0.000008607 0.000000725 0.000013443 12 6 0.000003281 -0.000015498 -0.000006749 13 6 -0.000002486 0.000013600 0.000000674 14 6 -0.000008520 -0.000000929 0.000005981 15 6 0.000000229 0.000001236 -0.000000481 16 6 0.000014207 -0.000007584 0.000001374 17 6 -0.000002314 -0.000004787 -0.000004153 18 6 0.000004029 0.000001512 0.000003396 19 6 0.000005329 0.000000451 0.000004589 20 6 0.000001218 -0.000000847 0.000001141 21 6 0.000002893 0.000000616 -0.000000704 22 6 0.000004202 -0.000001896 -0.000001972 23 6 0.000000885 -0.000000312 -0.000002510 24 6 0.000000832 -0.000000380 -0.000001252 25 6 0.000002583 -0.000002556 -0.000001480 26 6 0.000001098 -0.000001398 0.000003032 27 6 0.000003449 0.000000144 -0.000001001 28 6 -0.000019039 0.000006586 0.000013763 29 6 0.000001159 -0.000001154 -0.000006849 30 6 0.000000794 -0.000000722 0.000000903 31 6 -0.000010291 0.000003943 0.000006501 32 1 -0.000000108 -0.000000700 -0.000001484 33 1 0.000000905 0.000002904 0.000000846 34 1 0.000002243 -0.000002446 -0.000001325 35 1 -0.000002715 -0.000000399 0.000001445 36 1 0.000003474 -0.000000719 0.000002247 37 1 0.000002192 0.000000152 0.000000890 38 1 0.000002902 -0.000000404 0.000000195 39 1 0.000002103 -0.000000383 -0.000001997 40 1 0.000000583 0.000000669 -0.000001313 41 1 -0.000002502 0.000000790 -0.000002472 42 1 -0.000004298 0.000001373 0.000001516 43 1 -0.000003397 0.000001091 0.000001629 44 1 -0.000001938 0.000002761 -0.000000072 45 1 0.000000866 0.000001019 0.000002877 46 1 -0.000001147 0.000000124 -0.000000045 47 1 -0.000001213 -0.000001232 -0.000000382 48 1 -0.000002364 -0.000000446 0.000000973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019039 RMS 0.000004867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013423 RMS 0.000002254 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 9 10 11 12 15 13 18 17 19 20 21 22 23 24 25 26 27 28 DE= -1.60D-08 DEPred=-2.33D-08 R= 6.88D-01 Trust test= 6.88D-01 RLast= 1.76D-03 DXMaxT set to 1.41D-01 ITU= 0 0 0 0 1 1 0 1 0 -1 -1 0 -1 -1 -1 1 1 1 1 1 ITU= 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00155 0.00314 0.00348 0.00545 0.00738 Eigenvalues --- 0.00872 0.01016 0.01207 0.01342 0.01636 Eigenvalues --- 0.01660 0.01815 0.01895 0.02018 0.02047 Eigenvalues --- 0.02120 0.02132 0.02146 0.02174 0.02181 Eigenvalues --- 0.02186 0.02207 0.02212 0.02220 0.02230 Eigenvalues --- 0.02239 0.02246 0.02258 0.02260 0.02331 Eigenvalues --- 0.02407 0.02447 0.02608 0.03305 0.03880 Eigenvalues --- 0.04492 0.04699 0.04982 0.05081 0.05516 Eigenvalues --- 0.05563 0.05632 0.05866 0.06201 0.06995 Eigenvalues --- 0.07331 0.08332 0.08744 0.09565 0.12674 Eigenvalues --- 0.15188 0.15664 0.15963 0.15986 0.15997 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16012 Eigenvalues --- 0.16027 0.16071 0.16088 0.16417 0.17072 Eigenvalues --- 0.18864 0.20203 0.20482 0.21645 0.22039 Eigenvalues --- 0.22514 0.22875 0.23510 0.23537 0.23691 Eigenvalues --- 0.24233 0.24477 0.24718 0.24919 0.24995 Eigenvalues --- 0.25017 0.25314 0.25794 0.25866 0.26522 Eigenvalues --- 0.28791 0.29519 0.30072 0.30680 0.31880 Eigenvalues --- 0.32019 0.33599 0.34384 0.34463 0.34489 Eigenvalues --- 0.34558 0.34742 0.35113 0.35258 0.35341 Eigenvalues --- 0.35398 0.35434 0.35482 0.35531 0.35635 Eigenvalues --- 0.35744 0.35928 0.35993 0.36358 0.37940 Eigenvalues --- 0.39081 0.39244 0.41455 0.41776 0.42296 Eigenvalues --- 0.43124 0.44244 0.44829 0.45194 0.45863 Eigenvalues --- 0.46668 0.46820 0.46935 0.47164 0.47477 Eigenvalues --- 0.47631 0.48062 0.49400 0.50197 0.51576 Eigenvalues --- 0.51982 0.53165 0.53704 0.55134 0.58571 Eigenvalues --- 0.64034 0.66128 1.22507 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-4.71889053D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.05140 -0.05338 0.00198 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009274 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 3.29340 0.00000 -0.00000 0.00001 0.00001 3.29340 R2 3.23630 0.00000 -0.00000 0.00000 0.00000 3.23630 R3 2.57184 -0.00001 0.00000 -0.00001 -0.00001 2.57182 R4 2.54642 0.00001 -0.00000 0.00002 0.00002 2.54644 R5 2.66425 0.00001 -0.00000 0.00001 0.00001 2.66426 R6 1.84036 -0.00000 0.00000 0.00000 0.00000 1.84036 R7 2.56760 -0.00001 -0.00000 -0.00001 -0.00001 2.56759 R8 2.55044 -0.00000 -0.00000 -0.00000 -0.00000 2.55044 R9 2.73183 0.00000 0.00000 0.00001 0.00001 2.73185 R10 2.50712 -0.00000 0.00000 0.00000 0.00000 2.50712 R11 2.56880 -0.00000 0.00000 0.00000 0.00000 2.56880 R12 2.49972 0.00000 0.00000 0.00001 0.00001 2.49973 R13 2.47008 -0.00001 0.00000 -0.00001 -0.00001 2.47007 R14 2.60583 -0.00000 -0.00000 -0.00000 -0.00000 2.60583 R15 2.20941 -0.00000 0.00000 -0.00000 -0.00000 2.20941 R16 2.04362 -0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04443 -0.00000 -0.00000 -0.00000 -0.00000 2.04442 R18 2.93210 -0.00001 -0.00000 -0.00004 -0.00004 2.93206 R19 2.06359 0.00000 -0.00000 0.00001 0.00000 2.06360 R20 2.06471 0.00000 -0.00000 0.00000 0.00000 2.06472 R21 2.95522 0.00001 -0.00000 0.00003 0.00003 2.95525 R22 2.87130 -0.00000 -0.00000 -0.00001 -0.00002 2.87128 R23 2.88751 0.00000 0.00000 0.00001 0.00001 2.88752 R24 2.83505 -0.00000 0.00000 -0.00001 -0.00001 2.83505 R25 2.06842 0.00000 -0.00000 -0.00000 -0.00000 2.06842 R26 2.06453 -0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06415 0.00000 -0.00000 0.00000 0.00000 2.06415 R28 2.06555 -0.00000 -0.00000 -0.00000 -0.00000 2.06555 R29 2.59904 0.00000 -0.00000 0.00000 0.00000 2.59905 R30 2.04176 -0.00000 -0.00000 -0.00000 -0.00000 2.04176 R31 2.76600 0.00000 0.00000 0.00000 0.00000 2.76600 R32 2.69082 0.00000 -0.00000 0.00000 0.00000 2.69082 R33 2.65356 -0.00000 0.00000 -0.00000 0.00000 2.65356 R34 2.65227 0.00000 0.00000 0.00000 0.00000 2.65228 R35 2.61434 0.00000 -0.00000 -0.00000 -0.00000 2.61434 R36 2.05129 0.00000 -0.00000 0.00000 0.00000 2.05129 R37 2.65406 -0.00000 0.00000 0.00000 0.00000 2.65406 R38 2.04979 0.00000 -0.00000 0.00000 0.00000 2.04979 R39 2.65152 0.00000 0.00000 0.00000 0.00000 2.65152 R40 2.61708 -0.00000 -0.00000 -0.00000 -0.00000 2.61708 R41 2.05002 0.00000 -0.00000 0.00000 0.00000 2.05002 R42 2.04948 0.00000 -0.00000 0.00000 0.00000 2.04948 R43 2.63747 0.00000 -0.00000 0.00000 0.00000 2.63747 R44 2.63638 -0.00000 -0.00000 0.00000 0.00000 2.63638 R45 2.62045 -0.00000 -0.00000 -0.00001 -0.00001 2.62044 R46 2.04572 -0.00000 0.00000 -0.00000 -0.00000 2.04571 R47 2.62040 -0.00000 0.00000 -0.00000 -0.00000 2.62040 R48 2.62837 0.00000 -0.00000 0.00000 0.00000 2.62837 R49 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R50 2.61739 0.00000 0.00000 0.00000 0.00000 2.61740 R51 2.04843 0.00000 -0.00000 0.00000 0.00000 2.04843 A1 1.55977 -0.00000 0.00000 -0.00001 -0.00000 1.55976 A2 1.85542 0.00001 -0.00000 0.00002 0.00002 1.85544 A3 1.91533 0.00000 0.00000 0.00001 0.00001 1.91534 A4 2.12239 -0.00001 0.00000 -0.00000 0.00000 2.12239 A5 2.23921 0.00000 -0.00000 0.00001 0.00001 2.23921 A6 1.77466 -0.00000 0.00000 -0.00000 -0.00000 1.77466 A7 1.77889 -0.00000 0.00000 -0.00000 -0.00000 1.77889 A8 1.95429 0.00000 -0.00000 0.00000 0.00000 1.95429 A9 2.02332 0.00000 -0.00000 0.00000 0.00000 2.02332 A10 2.11343 -0.00000 0.00000 -0.00000 -0.00000 2.11342 A11 2.14639 -0.00000 0.00000 0.00000 0.00000 2.14639 A12 1.93249 -0.00000 -0.00000 -0.00001 -0.00001 1.93249 A13 2.13567 0.00000 -0.00000 0.00001 0.00001 2.13568 A14 2.21487 -0.00000 0.00000 -0.00001 -0.00001 2.21486 A15 1.96969 -0.00000 -0.00000 -0.00001 -0.00001 1.96968 A16 1.87663 -0.00000 -0.00000 -0.00001 -0.00001 1.87662 A17 1.88667 -0.00000 0.00000 -0.00000 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Maximum Force 0.000013 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000337 0.000006 NO RMS Displacement 0.000093 0.000004 NO Predicted change in Energy=-4.157956D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889704 8.119390 6.736387 2 9 0 -1.800418 10.944596 2.998058 3 9 0 2.388468 9.343006 -0.059895 4 8 0 1.183652 8.321266 4.464973 5 7 0 1.090586 11.287193 4.951644 6 7 0 2.380353 11.054761 5.310206 7 7 0 2.211604 12.976212 4.099991 8 7 0 -0.463734 7.306593 6.529697 9 7 0 3.547416 3.961547 12.095904 10 6 0 3.000061 12.099073 4.775855 11 6 0 1.016314 12.424354 4.228554 12 6 0 0.045008 10.325172 5.218347 13 6 0 0.055798 9.132702 4.225728 14 6 0 -1.258640 8.305652 4.409758 15 6 0 -1.273359 7.081934 3.494821 16 6 0 -1.412845 7.884470 5.841384 17 6 0 -2.155804 7.391280 8.101729 18 6 0 -0.861316 7.022429 7.819144 19 6 0 2.796182 4.484065 11.368180 20 6 0 0.074057 6.373929 8.739449 21 6 0 -0.235516 6.215229 10.099876 22 6 0 0.650084 5.596474 10.964046 23 6 0 1.880418 5.120092 10.482519 24 6 0 2.202689 5.276011 9.125837 25 6 0 1.307282 5.895637 8.270118 26 6 0 0.169766 9.633886 2.795883 27 6 0 1.242605 9.248730 1.990516 28 6 0 1.342316 9.732588 0.694825 29 6 0 0.408831 10.600345 0.148551 30 6 0 -0.661900 10.997072 0.942695 31 6 0 -0.758887 10.511889 2.236373 32 1 0 4.067110 12.233383 4.889320 33 1 0 0.080320 12.804342 3.841318 34 1 0 1.025728 7.877985 5.317616 35 1 0 -2.100025 8.956589 4.152055 36 1 0 -2.712297 7.262745 9.018882 37 1 0 -1.176160 6.589062 10.491973 38 1 0 0.401594 5.481334 12.013607 39 1 0 3.152527 4.908368 8.752356 40 1 0 1.554593 6.010717 7.220441 41 1 0 1.994319 8.576050 2.383366 42 1 0 0.522265 10.957385 -0.868376 43 1 0 -1.417952 11.680490 0.573449 44 1 0 -0.908581 10.855531 5.175081 45 1 0 0.182904 9.946849 6.234040 46 1 0 -0.411646 6.443156 3.702126 47 1 0 -2.183196 6.496783 3.646208 48 1 0 -1.232232 7.384660 2.445343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810763 0.000000 3 F 8.691708 5.427977 0.000000 4 O 4.668223 4.235372 4.792699 0.000000 5 N 5.391010 3.505963 5.529908 3.007030 0.000000 6 N 6.198701 4.778809 5.636325 3.101372 1.358709 7 N 7.520815 4.630124 5.525949 4.781048 2.198814 8 N 2.566844 5.243498 7.463562 2.829581 4.555363 9 N 9.351395 12.654371 13.344164 9.100860 10.523381 10 C 7.373662 5.247664 5.599503 4.203310 2.082341 11 C 6.330791 3.411420 5.456034 4.113298 1.349634 12 C 3.972713 2.952790 5.858012 2.424814 1.445631 13 C 4.000774 2.869786 4.883866 1.409865 2.497914 14 C 2.847501 3.041455 5.861340 2.442966 3.834331 15 C 3.767842 3.929978 5.581885 2.917883 5.039323 16 C 1.742794 4.195127 7.169547 2.971043 4.317097 17 C 1.712574 6.228949 9.543152 5.024225 5.969943 18 C 2.547556 6.285553 8.833201 4.137552 5.497335 19 C 8.185255 11.529360 12.424832 8.060933 9.505974 20 C 3.980298 7.574182 9.570809 4.826435 6.286570 21 C 4.688667 8.674771 10.949394 6.180742 7.347629 22 C 6.063687 9.902744 11.772246 7.067330 8.290193 23 C 6.766339 10.173030 11.368096 6.851559 8.321510 24 C 6.302915 9.257829 10.047519 5.660006 7.402361 25 C 4.991202 7.933751 9.079782 4.514210 6.334674 26 C 5.213601 2.374966 3.628046 2.353040 2.868561 27 C 6.393331 3.626444 2.350761 2.643218 3.598155 28 C 7.550687 4.080518 1.347520 4.028774 4.538797 29 C 7.773999 3.622014 2.354424 4.942271 4.899618 30 C 6.841859 2.350212 3.611906 4.792958 4.384866 31 C 5.523999 1.360951 4.067552 3.679531 3.375551 32 H 8.290588 6.298074 5.972172 4.878428 3.123917 33 H 6.257095 2.776133 5.703320 4.658782 2.134292 34 H 4.171546 4.771955 5.737680 0.973878 3.429408 35 H 2.829005 2.318112 6.167367 3.359179 4.031259 36 H 2.444401 7.116029 10.619298 6.085801 6.870264 37 H 4.402563 8.690175 11.473130 6.700297 7.609587 38 H 6.755814 10.769225 12.830808 8.103006 9.168098 39 H 7.133256 9.699467 9.894725 5.822886 7.706258 40 H 4.942933 7.309431 8.050018 3.615085 5.762286 41 H 6.558278 4.515296 2.590965 2.248374 3.842276 42 H 8.805009 4.510470 2.596647 5.985914 5.856996 43 H 7.268376 2.562527 4.511518 5.761656 5.061229 44 H 3.721423 2.354301 6.368928 3.362171 2.057408 45 H 3.610108 3.924366 6.696474 2.602617 2.065175 46 H 4.261135 4.763125 5.513853 2.579575 5.223283 47 H 3.561069 4.511060 6.537301 3.915965 5.947255 48 H 4.658337 3.647119 4.818797 3.285214 5.187176 6 7 8 9 10 6 N 0.000000 7 N 2.277075 0.000000 8 N 4.860529 6.723502 0.000000 9 N 9.885414 12.123663 7.632910 0.000000 10 C 1.326709 1.359349 6.167795 10.959108 0.000000 11 C 2.215030 1.322798 5.803212 11.828811 2.083410 12 C 2.448382 3.601788 3.330207 10.003169 3.474890 13 C 3.205302 4.408615 2.985441 10.043501 4.215529 14 C 4.648728 5.826893 2.474699 10.052177 5.714946 15 C 5.694610 6.874134 3.149038 10.341920 6.713781 16 C 4.972046 6.488060 1.307107 8.894523 6.194511 17 C 6.464550 8.141230 2.311180 7.761651 7.733543 18 C 5.750034 7.663059 1.378947 6.862696 7.067118 19 C 8.946844 11.193073 6.481098 1.169170 10.074158 20 C 6.244109 8.347684 2.458065 5.399037 7.553069 21 C 7.294160 9.364717 3.740232 4.834644 8.569351 22 C 8.046902 10.198732 4.881449 3.514060 9.279003 23 C 7.888158 10.127436 5.089266 2.593091 9.084370 24 C 6.927088 9.195232 4.239459 3.515311 8.130948 25 C 6.043932 8.266940 2.855934 4.836894 7.318332 26 C 3.636949 4.128068 4.445108 11.405014 4.243584 27 C 3.946715 4.391237 5.223759 11.635520 4.355596 28 C 4.911966 4.782459 6.572138 12.967343 5.000318 29 C 5.544013 4.950617 7.233893 14.023680 5.511135 30 C 5.322949 4.705586 6.698769 13.842364 5.414562 31 C 4.426962 4.285998 5.365974 12.596094 4.806019 32 H 2.100344 2.148892 6.891490 10.983087 1.081438 33 H 3.241730 2.153793 6.143990 12.583877 3.145735 34 H 3.453544 5.374089 2.003529 8.224511 4.691383 35 H 5.081084 5.894932 3.324623 10.952113 6.022890 36 H 7.353145 9.004666 3.354698 7.716863 8.603742 37 H 7.709861 9.650393 4.089258 5.638138 8.970788 38 H 8.939472 11.048740 5.844111 3.494671 10.145519 39 H 7.086804 9.360552 4.875350 3.497388 8.218396 40 H 5.456487 7.660744 2.496010 5.651600 6.718144 41 H 3.854792 4.728154 4.984537 10.864582 4.375753 42 H 6.452662 5.622650 8.308548 15.038812 6.268993 43 H 6.103730 5.223894 7.451067 14.731053 6.111814 44 H 3.297732 3.922839 3.824635 10.736886 4.121075 45 H 2.628634 4.224551 2.734319 9.028025 3.833372 46 H 5.625662 7.051280 2.956923 9.606668 6.691938 47 H 6.661083 7.842397 3.453528 10.519729 7.715434 48 H 5.893034 6.772246 4.156758 11.300269 6.750502 11 12 13 14 15 11 C 0.000000 12 C 2.515887 0.000000 13 C 3.428932 1.551578 0.000000 14 C 4.708711 2.536095 1.563850 0.000000 15 C 5.858534 3.902208 2.550791 1.528009 0.000000 16 C 5.395607 2.910419 2.515023 1.500241 2.483924 17 C 7.098989 4.665317 4.790315 3.907892 4.700851 18 C 6.752675 4.300428 4.266965 3.664483 4.344317 19 C 10.825451 8.916723 8.951768 8.914356 9.235793 20 C 7.605502 5.292573 5.290070 4.924821 5.461037 21 C 8.636709 6.387461 6.565221 6.147690 6.742036 22 C 9.597965 7.465907 7.633022 7.344492 7.854651 23 C 9.654584 7.627129 7.653607 7.541876 7.913472 24 C 8.745837 6.739294 6.595018 6.587937 6.859489 25 C 7.683947 5.525163 5.329342 5.224414 5.556120 26 C 3.248984 2.522256 1.519418 2.531629 3.013899 27 C 3.891607 3.607196 2.533406 3.605324 3.645273 28 C 4.454113 4.743039 3.805558 4.754141 4.659153 29 C 4.510263 5.090277 4.347641 5.118981 5.138726 30 C 3.956059 4.385473 3.843081 4.429489 4.713337 31 C 3.282933 3.094072 2.554096 3.137012 3.689576 32 H 3.127369 4.463948 5.113238 6.634807 7.550011 33 H 1.081863 2.836148 3.691790 4.728017 5.890540 34 H 4.674998 2.638255 1.925434 2.495084 3.040079 35 H 4.662918 2.758833 2.164258 1.094558 2.151666 36 H 7.968186 5.605823 5.842381 4.944167 5.711259 37 H 8.836741 6.577302 6.874129 6.320350 7.015163 38 H 10.449424 8.352573 8.608317 8.279593 8.828199 39 H 9.028745 7.175490 6.922795 7.061026 7.207949 40 H 7.097596 4.990166 4.578371 4.591399 4.798443 41 H 4.378431 3.859581 2.731671 3.842022 3.761042 42 H 5.326798 6.138051 5.431110 6.169443 6.105808 43 H 4.454074 5.054920 4.690661 5.111964 5.449958 44 H 2.657506 1.092009 2.190762 2.685171 4.146851 45 H 3.294629 1.092601 2.170785 2.845976 4.222767 46 H 6.171784 4.192554 2.779625 2.164955 1.092502 47 H 6.761072 4.700328 3.506709 2.170212 1.092302 48 H 5.799510 4.238810 2.807925 2.169759 1.093042 16 17 18 19 20 16 C 0.000000 17 C 2.429894 0.000000 18 C 2.226844 1.375356 0.000000 19 C 7.734607 6.606343 5.693527 0.000000 20 C 3.590459 2.532582 1.463707 4.229867 0.000000 21 C 4.723053 3.010514 2.498987 3.714393 1.404201 22 C 5.977648 4.391719 3.769362 2.450819 2.425917 23 C 6.326729 5.207451 4.269608 1.423921 2.805947 24 C 5.537488 4.951729 3.761057 2.451024 2.426065 25 C 4.153709 3.776012 2.485127 3.715824 1.403524 26 C 3.852297 6.212050 5.754650 10.339391 6.779562 27 C 4.872556 7.235069 6.584513 10.632790 7.428195 28 C 6.123195 8.519436 7.934537 11.982539 8.809373 29 C 6.565275 8.951452 8.558783 12.999554 9.580094 30 C 5.852296 8.153849 7.945005 12.769822 9.094200 31 C 4.508558 6.789107 6.584388 11.504916 7.752839 32 H 7.060409 8.514117 7.747728 10.180512 8.068529 33 H 5.516787 7.242415 7.080981 11.543681 8.083436 34 H 2.494196 4.255621 3.248162 7.159786 3.857046 35 H 2.115535 4.248909 4.326999 9.800448 5.695696 36 H 3.488784 1.080452 2.218840 6.601788 2.938000 37 H 4.833434 2.704908 2.725977 4.580202 2.163484 38 H 6.867575 5.048858 4.643645 2.673046 3.409416 39 H 6.178476 5.896316 4.631530 2.673864 3.409547 40 H 3.770734 4.055819 2.686750 4.590855 2.152045 41 H 4.903564 7.164278 6.333726 9.905262 6.995466 42 H 7.629439 10.017582 9.636970 14.028824 10.654543 43 H 6.493145 8.695788 8.631771 13.640883 9.852372 44 H 3.086332 4.703389 4.656820 9.626803 5.809910 45 H 2.637044 3.935575 3.486428 7.939183 4.365167 46 H 2.766985 4.826751 4.181817 8.537950 5.061158 47 H 2.708858 4.544506 4.408749 9.406067 5.572378 48 H 3.437372 5.731294 5.398753 10.210710 6.507207 21 22 23 24 25 21 C 0.000000 22 C 1.383450 0.000000 23 C 2.413071 1.404468 0.000000 24 C 2.788498 2.427405 1.403123 0.000000 25 C 2.414618 2.789025 2.413435 1.384898 0.000000 26 C 8.074639 9.124160 9.076620 7.949350 6.725749 27 C 8.783433 9.706405 9.463961 8.222959 7.119046 28 C 10.164465 11.092499 10.833449 9.575138 8.491671 29 C 10.893728 11.919391 11.789386 10.590473 9.428751 30 C 10.339333 11.459287 11.489583 10.387503 9.142945 31 C 8.976073 10.115275 10.199820 9.146041 7.873050 32 H 9.048793 9.624289 9.309371 8.356384 7.695029 33 H 9.093168 10.149445 10.314726 9.439615 8.297584 34 H 5.217807 6.101523 5.917152 4.760047 3.567386 35 H 6.809407 8.078162 8.404606 7.536478 6.159351 36 H 2.898324 4.226787 5.275057 5.302418 4.311224 37 H 1.085497 2.131490 3.391258 3.873893 3.403669 38 H 2.146364 1.084704 2.159085 3.409592 3.873710 39 H 3.873309 3.409880 2.157904 1.084823 2.147599 40 H 3.396684 3.873541 3.397135 2.142511 1.084541 41 H 8.371987 9.182207 8.806412 7.509633 6.504651 42 H 11.973506 12.990840 12.835941 11.618353 10.476146 43 H 11.046268 12.217059 12.333196 11.281388 10.006504 44 H 6.799929 7.974913 8.297148 7.511292 6.252188 45 H 5.389318 6.443367 6.650466 5.853097 4.671419 46 H 6.404231 7.387802 7.278583 6.132993 4.911317 47 H 6.747041 7.898657 8.071145 7.124086 5.824548 48 H 7.807233 8.905562 8.911400 7.802184 6.526433 26 27 28 29 30 26 C 0.000000 27 C 1.395687 0.000000 28 C 2.408124 1.386678 0.000000 29 C 2.828349 2.432052 1.386655 0.000000 30 C 2.446273 2.789582 2.382697 1.390871 0.000000 31 C 1.395112 2.379493 2.720062 2.393824 1.385067 32 H 5.131194 5.028821 5.592161 6.206828 6.282344 33 H 3.339569 4.173577 4.574793 4.313010 3.495587 34 H 3.189827 3.604937 4.990990 5.874610 5.631761 35 H 2.729448 3.991337 4.940073 5.002433 4.065928 36 H 7.256330 8.305619 9.582794 9.978166 9.130943 37 H 8.385242 9.230332 10.592856 11.206649 10.530135 38 H 10.112560 10.740713 12.127364 12.922225 12.414487 39 H 8.167433 8.258876 9.564192 10.674827 10.611926 40 H 5.884031 6.159073 7.515387 8.508177 8.317853 41 H 2.148996 1.082545 2.147989 3.406749 3.872000 42 H 3.911866 3.407588 2.148537 1.083737 2.164209 43 H 3.413011 3.872996 3.380553 2.164345 1.083982 44 H 2.883719 4.165437 5.138116 5.202567 4.241931 45 H 3.452397 4.429202 5.663307 6.124645 5.460311 46 H 3.367503 3.679321 4.789635 5.530217 5.330595 47 H 4.012593 4.695812 5.622307 5.982594 5.465888 48 H 2.673480 3.131524 3.899407 4.278898 3.953828 31 32 33 34 35 31 C 0.000000 32 H 5.769915 0.000000 33 H 2.921550 4.161586 0.000000 34 H 4.429036 5.329440 5.228981 0.000000 35 H 2.808460 7.022427 4.433470 3.506030 0.000000 36 H 7.770147 9.365943 8.081780 5.296293 5.189411 37 H 9.149734 9.525753 9.189105 5.769195 6.830320 38 H 11.056560 10.477674 10.977976 7.139312 8.952066 39 H 9.442280 8.331587 9.793015 5.013914 8.070945 40 H 7.103075 7.104114 7.729508 2.717928 5.607975 41 H 3.368861 4.894114 4.864922 3.167852 4.476240 42 H 3.388109 6.880782 5.078168 6.928397 6.007023 43 H 2.136658 7.001310 3.766541 6.552689 4.548766 44 H 2.962517 5.170845 2.560217 3.553540 2.464163 45 H 4.145791 4.703570 3.728392 2.414618 3.244540 46 H 4.338617 7.415889 6.381699 2.595108 3.061111 47 H 4.487468 8.574394 6.704243 3.872792 2.512657 48 H 3.169746 7.587237 5.748434 3.686693 2.477275 36 37 38 39 40 36 H 0.000000 37 H 2.232390 0.000000 38 H 4.673127 2.455959 0.000000 39 H 6.325368 4.958682 4.304844 0.000000 40 H 4.796699 4.300514 4.958235 2.472919 0.000000 41 H 8.240575 8.930262 10.239902 7.440254 5.492867 42 H 11.039504 12.289200 13.998114 11.664792 9.537515 43 H 9.618582 11.151602 13.138397 11.560512 9.228480 44 H 5.562042 6.822294 8.795680 8.041035 5.807146 45 H 4.831350 5.590329 7.306986 6.367642 4.283416 46 H 5.850864 6.834310 8.406377 6.368966 4.053596 47 H 5.452731 6.920053 8.816215 7.554188 5.194465 48 H 6.739204 8.086061 9.891598 8.070722 5.696988 41 42 43 44 45 41 H 0.000000 42 H 4.290866 0.000000 43 H 4.955496 2.523130 0.000000 44 H 4.627801 6.211366 4.702662 0.000000 45 H 4.470795 7.181968 6.132743 1.771564 0.000000 46 H 3.475203 6.491529 6.183117 4.678204 4.363478 47 H 4.834228 6.899128 6.074394 4.791741 4.919173 48 H 3.440041 5.179128 4.689630 4.427546 4.787656 46 47 48 46 H 0.000000 47 H 1.773244 0.000000 48 H 1.771805 1.770519 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): 0.2419153 0.0696885 0.0645811 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 3124.6889704475 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-28393.chk" B after Tr= 0.000061 0.000013 -0.000028 Rot= 1.000000 -0.000001 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1858. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2355 731. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1858. Iteration 1 A^-1*A deviation from orthogonality is 1.53D-15 for 2388 2218. Error on total polarization charges = 0.00904 SCF Done: E(RM06L) = -1795.28692322 A.U. after 5 cycles NFock= 5 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 -0.000002284 0.000002938 0.000002995 2 9 0.000002716 -0.000000626 0.000000940 3 9 0.000001974 -0.000001518 -0.000004645 4 8 -0.000001713 -0.000002453 0.000005454 5 7 0.000002064 0.000003342 -0.000003176 6 7 -0.000003046 -0.000000919 0.000002644 7 7 0.000000691 0.000003667 0.000004219 8 7 -0.000005146 0.000004085 -0.000002066 9 7 0.000002156 0.000000890 -0.000003733 10 6 -0.000002447 -0.000000954 -0.000007361 11 6 -0.000000221 -0.000004931 -0.000000063 12 6 0.000001692 -0.000008050 -0.000001078 13 6 -0.000001443 0.000006047 -0.000000313 14 6 -0.000002325 -0.000001317 0.000003468 15 6 0.000000006 0.000001367 0.000000068 16 6 0.000011150 -0.000002617 0.000001090 17 6 -0.000000553 -0.000001669 -0.000001398 18 6 0.000002569 0.000000006 0.000002948 19 6 0.000004607 -0.000003660 0.000000519 20 6 0.000001722 -0.000000705 0.000000339 21 6 0.000003083 -0.000000017 -0.000001587 22 6 0.000004885 -0.000001155 -0.000002157 23 6 0.000001080 0.000000692 -0.000000068 24 6 0.000000293 0.000000100 -0.000000658 25 6 0.000001181 -0.000001029 -0.000000929 26 6 -0.000001174 -0.000001064 -0.000002126 27 6 0.000001097 -0.000000346 -0.000001354 28 6 -0.000011429 0.000004284 0.000005874 29 6 0.000000846 -0.000000352 -0.000003111 30 6 -0.000000836 -0.000000644 0.000001341 31 6 -0.000007110 0.000002167 0.000002809 32 1 -0.000000312 -0.000000307 -0.000001600 33 1 -0.000000029 0.000001293 -0.000000281 34 1 0.000000765 -0.000000694 -0.000001136 35 1 -0.000000906 0.000000573 0.000000991 36 1 0.000002928 -0.000000925 0.000002169 37 1 0.000002015 0.000000072 0.000000440 38 1 0.000003538 -0.000000768 -0.000000044 39 1 0.000001736 -0.000000454 -0.000001419 40 1 0.000000193 0.000000248 -0.000001334 41 1 -0.000002493 0.000001295 -0.000002311 42 1 -0.000003603 0.000000919 0.000000832 43 1 -0.000003148 0.000000844 0.000001514 44 1 -0.000001421 0.000001771 -0.000000075 45 1 0.000000450 0.000000508 0.000001850 46 1 -0.000000907 0.000000279 0.000000131 47 1 -0.000001249 -0.000000388 0.000000727 48 1 -0.000001639 0.000000177 0.000000662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011429 RMS 0.000002720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006593 RMS 0.000001363 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 9 10 11 12 15 13 18 17 19 20 21 22 23 24 25 26 27 28 29 DE= -4.13D-09 DEPred=-4.16D-09 R= 9.94D-01 Trust test= 9.94D-01 RLast= 5.40D-04 DXMaxT set to 1.41D-01 ITU= 0 0 0 0 0 1 1 0 1 0 -1 -1 0 -1 -1 -1 1 1 1 1 ITU= 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00168 0.00314 0.00339 0.00526 0.00753 Eigenvalues --- 0.00856 0.00914 0.01210 0.01322 0.01639 Eigenvalues --- 0.01667 0.01816 0.01895 0.02015 0.02047 Eigenvalues --- 0.02119 0.02132 0.02134 0.02174 0.02177 Eigenvalues --- 0.02187 0.02207 0.02213 0.02218 0.02230 Eigenvalues --- 0.02238 0.02246 0.02257 0.02260 0.02387 Eigenvalues --- 0.02425 0.02463 0.02607 0.03641 0.03987 Eigenvalues --- 0.04608 0.04831 0.05092 0.05514 0.05559 Eigenvalues --- 0.05631 0.05772 0.06043 0.06309 0.07039 Eigenvalues --- 0.07342 0.08415 0.08913 0.09471 0.12638 Eigenvalues --- 0.15119 0.15529 0.15770 0.15985 0.15993 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16007 Eigenvalues --- 0.16029 0.16050 0.16122 0.16356 0.16650 Eigenvalues --- 0.18864 0.19942 0.20527 0.21614 0.22038 Eigenvalues --- 0.22351 0.22904 0.23120 0.23532 0.23709 Eigenvalues --- 0.24265 0.24514 0.24731 0.24918 0.24972 Eigenvalues --- 0.25010 0.25361 0.25514 0.25887 0.26394 Eigenvalues --- 0.28376 0.29483 0.30030 0.30489 0.31272 Eigenvalues --- 0.33527 0.33746 0.34370 0.34485 0.34543 Eigenvalues --- 0.34659 0.34715 0.35007 0.35235 0.35281 Eigenvalues --- 0.35398 0.35435 0.35466 0.35496 0.35532 Eigenvalues --- 0.35724 0.35945 0.36263 0.36380 0.38384 Eigenvalues --- 0.38969 0.39338 0.41458 0.41770 0.42285 Eigenvalues --- 0.42986 0.44248 0.44747 0.45197 0.46021 Eigenvalues --- 0.46634 0.46822 0.46948 0.47220 0.47453 Eigenvalues --- 0.47695 0.48093 0.49437 0.50239 0.50689 Eigenvalues --- 0.51751 0.53148 0.53666 0.54649 0.58515 Eigenvalues --- 0.63228 0.66140 1.22461 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.71753762D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.68070505D-03 Quartic linear search produced a step of -0.01101. Iteration 1 RMS(Cart)= 0.00006844 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 3.29340 0.00000 -0.00000 0.00001 0.00001 3.29342 R2 3.23630 0.00000 -0.00000 0.00000 0.00000 3.23630 R3 2.57182 -0.00000 0.00000 -0.00001 -0.00001 2.57182 R4 2.54644 0.00001 -0.00000 0.00002 0.00002 2.54646 R5 2.66426 0.00000 -0.00000 0.00001 0.00001 2.66427 R6 1.84036 -0.00000 -0.00000 -0.00000 -0.00000 1.84036 R7 2.56759 -0.00000 0.00000 -0.00001 -0.00001 2.56758 R8 2.55044 -0.00000 0.00000 -0.00000 -0.00000 2.55043 R9 2.73185 0.00000 -0.00000 0.00001 0.00001 2.73185 R10 2.50712 0.00000 -0.00000 0.00000 0.00000 2.50712 R11 2.56880 -0.00000 -0.00000 -0.00000 -0.00000 2.56879 R12 2.49973 0.00000 -0.00000 0.00000 0.00000 2.49973 R13 2.47007 -0.00001 0.00000 -0.00001 -0.00001 2.47006 R14 2.60583 0.00000 0.00000 -0.00000 -0.00000 2.60583 R15 2.20941 -0.00000 0.00000 -0.00000 -0.00000 2.20941 R16 2.04362 -0.00000 -0.00000 -0.00000 -0.00000 2.04362 R17 2.04442 0.00000 0.00000 -0.00000 -0.00000 2.04442 R18 2.93206 -0.00001 0.00000 -0.00003 -0.00003 2.93203 R19 2.06360 0.00000 -0.00000 0.00001 0.00001 2.06360 R20 2.06472 0.00000 -0.00000 0.00000 0.00000 2.06472 R21 2.95525 -0.00000 -0.00000 0.00001 0.00001 2.95526 R22 2.87128 0.00000 0.00000 -0.00000 -0.00000 2.87128 R23 2.88752 0.00000 -0.00000 0.00000 0.00000 2.88752 R24 2.83505 -0.00000 0.00000 -0.00001 -0.00001 2.83504 R25 2.06842 0.00000 0.00000 0.00000 0.00000 2.06842 R26 2.06453 0.00000 -0.00000 -0.00000 -0.00000 2.06453 R27 2.06415 0.00000 -0.00000 0.00000 0.00000 2.06415 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59905 -0.00000 -0.00000 0.00000 0.00000 2.59905 R30 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R31 2.76600 -0.00000 -0.00000 -0.00000 -0.00000 2.76600 R32 2.69082 0.00000 -0.00000 0.00000 0.00000 2.69082 R33 2.65356 -0.00000 -0.00000 -0.00000 -0.00000 2.65355 R34 2.65228 -0.00000 -0.00000 0.00000 -0.00000 2.65228 R35 2.61434 0.00000 0.00000 0.00000 0.00000 2.61434 R36 2.05129 0.00000 -0.00000 0.00000 0.00000 2.05129 R37 2.65406 -0.00000 -0.00000 -0.00000 -0.00000 2.65406 R38 2.04979 0.00000 -0.00000 0.00000 0.00000 2.04979 R39 2.65152 -0.00000 -0.00000 0.00000 0.00000 2.65152 R40 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R41 2.05002 0.00000 -0.00000 0.00000 0.00000 2.05002 R42 2.04948 0.00000 -0.00000 0.00000 0.00000 2.04949 R43 2.63747 0.00000 -0.00000 0.00000 0.00000 2.63747 R44 2.63638 -0.00000 -0.00000 0.00000 0.00000 2.63638 R45 2.62044 -0.00000 0.00000 -0.00000 -0.00000 2.62044 R46 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 R47 2.62040 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R48 2.62837 0.00000 -0.00000 0.00000 0.00000 2.62837 R49 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04796 R50 2.61740 0.00000 -0.00000 0.00000 0.00000 2.61740 R51 2.04843 0.00000 -0.00000 0.00000 0.00000 2.04843 A1 1.55976 -0.00000 0.00000 -0.00001 -0.00001 1.55976 A2 1.85544 0.00000 -0.00000 0.00002 0.00001 1.85545 A3 1.91534 0.00000 -0.00000 0.00001 0.00001 1.91534 A4 2.12239 -0.00000 -0.00000 -0.00001 -0.00001 2.12238 A5 2.23921 0.00000 -0.00000 0.00001 0.00001 2.23922 A6 1.77466 -0.00000 0.00000 -0.00000 -0.00000 1.77466 A7 1.77889 -0.00000 0.00000 -0.00001 -0.00001 1.77888 A8 1.95429 0.00000 -0.00000 0.00001 0.00001 1.95430 A9 2.02332 0.00000 -0.00000 0.00000 0.00000 2.02333 A10 2.11342 -0.00000 0.00000 -0.00000 -0.00000 2.11342 A11 2.14639 -0.00000 -0.00000 -0.00000 -0.00000 2.14639 A12 1.93249 0.00000 0.00000 -0.00000 -0.00000 1.93249 A13 2.13568 0.00000 -0.00000 0.00001 0.00001 2.13569 A14 2.21486 -0.00000 0.00000 -0.00001 -0.00001 2.21486 A15 1.96968 -0.00000 0.00000 -0.00000 -0.00000 1.96968 A16 1.87662 -0.00000 0.00000 -0.00001 -0.00001 1.87661 A17 1.88667 0.00000 0.00000 0.00000 0.00000 1.88667 A18 1.93263 0.00000 -0.00000 -0.00000 -0.00000 1.93263 A19 1.90469 0.00000 -0.00000 0.00002 0.00002 1.90471 A20 1.89148 -0.00000 0.00000 -0.00000 -0.00000 1.89148 A21 1.91701 -0.00000 0.00000 -0.00000 -0.00000 1.91701 A22 1.92628 -0.00000 -0.00000 -0.00001 -0.00001 1.92627 A23 1.86453 0.00000 0.00000 0.00002 0.00002 1.86455 A24 1.90215 0.00000 -0.00000 -0.00000 -0.00000 1.90215 A25 1.92735 -0.00000 0.00000 -0.00002 -0.00002 1.92733 A26 1.92648 0.00000 -0.00000 0.00001 0.00000 1.92648 A27 1.94032 -0.00000 0.00000 -0.00001 -0.00001 1.94031 A28 1.92534 -0.00000 0.00000 -0.00001 -0.00001 1.92533 A29 1.87956 0.00000 -0.00000 0.00001 0.00001 1.87957 A30 1.92364 0.00000 -0.00000 0.00001 0.00001 1.92365 A31 1.90487 -0.00000 0.00000 0.00000 0.00000 1.90487 A32 1.88875 -0.00000 0.00000 0.00000 0.00000 1.88875 A33 1.92521 -0.00000 -0.00000 -0.00000 -0.00000 1.92521 A34 1.93270 0.00000 -0.00000 0.00001 0.00001 1.93272 A35 1.93130 0.00000 -0.00000 -0.00000 -0.00000 1.93130 A36 1.89386 -0.00000 0.00000 -0.00000 -0.00000 1.89386 A37 1.89067 -0.00000 -0.00000 -0.00000 -0.00000 1.89067 A38 1.88891 -0.00000 0.00000 -0.00001 -0.00001 1.88891 A39 1.98721 0.00000 -0.00000 -0.00000 -0.00000 1.98721 A40 2.14042 -0.00000 0.00000 -0.00001 -0.00001 2.14041 A41 2.15555 0.00000 -0.00000 0.00001 0.00001 2.15556 A42 1.93217 0.00000 -0.00000 0.00000 0.00000 1.93217 A43 2.10204 0.00000 -0.00000 0.00001 0.00001 2.10205 A44 2.24885 -0.00000 0.00000 -0.00001 -0.00001 2.24883 A45 1.99131 -0.00000 0.00000 -0.00000 -0.00000 1.99131 A46 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A47 2.20323 0.00000 -0.00000 0.00000 0.00000 2.20323 A48 2.11570 -0.00000 0.00000 -0.00000 -0.00000 2.11570 A49 2.09698 0.00000 0.00000 0.00000 0.00000 2.09698 A50 2.07050 -0.00000 -0.00000 0.00000 0.00000 2.07050 A51 2.11133 0.00000 0.00000 -0.00000 -0.00000 2.11133 A52 2.09679 -0.00000 -0.00000 -0.00000 -0.00000 2.09679 A53 2.07500 0.00000 -0.00000 0.00000 0.00000 2.07501 A54 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A55 2.10046 0.00000 0.00000 -0.00000 -0.00000 2.10046 A56 2.09027 -0.00000 -0.00000 -0.00000 -0.00000 2.09027 A57 2.09630 0.00000 -0.00000 0.00000 0.00000 2.09630 A58 2.09824 0.00000 0.00000 -0.00000 -0.00000 2.09823 A59 2.08865 -0.00000 -0.00000 -0.00000 -0.00000 2.08865 A60 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A61 2.09016 -0.00000 -0.00000 -0.00000 -0.00000 2.09015 A62 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A63 2.11058 -0.00000 0.00000 -0.00000 -0.00000 2.11058 A64 2.08042 -0.00000 0.00000 -0.00000 -0.00000 2.08042 A65 2.09217 0.00000 -0.00000 0.00001 0.00001 2.09217 A66 2.10558 0.00001 0.00000 0.00002 0.00002 2.10560 A67 2.13539 -0.00001 -0.00000 -0.00002 -0.00002 2.13537 A68 2.04196 -0.00000 -0.00000 -0.00000 -0.00000 2.04196 A69 2.09227 -0.00000 0.00000 -0.00001 -0.00001 2.09226 A70 2.08960 0.00000 -0.00000 0.00001 0.00001 2.08961 A71 2.10131 -0.00000 0.00000 -0.00000 -0.00000 2.10130 A72 2.06949 -0.00000 0.00000 -0.00001 -0.00001 2.06948 A73 2.07477 -0.00000 0.00000 -0.00001 -0.00001 2.07477 A74 2.13892 0.00000 -0.00000 0.00001 0.00001 2.13894 A75 2.06214 -0.00000 0.00000 -0.00001 -0.00001 2.06212 A76 2.10061 0.00000 -0.00000 0.00001 0.00001 2.10062 A77 2.12043 0.00000 0.00000 -0.00000 -0.00000 2.12043 A78 2.07977 0.00000 -0.00000 0.00000 0.00000 2.07978 A79 2.12031 0.00000 -0.00000 0.00000 0.00000 2.12032 A80 2.08308 -0.00000 0.00000 -0.00001 -0.00001 2.08308 A81 2.07723 -0.00000 -0.00000 -0.00000 -0.00000 2.07722 A82 2.05438 0.00000 -0.00000 0.00000 0.00000 2.05439 A83 2.15129 0.00000 0.00000 -0.00000 -0.00000 2.15129 A84 3.14091 0.00000 -0.00000 0.00001 0.00001 3.14092 A85 3.14206 -0.00000 -0.00000 0.00000 0.00000 3.14206 D1 0.00011 -0.00000 0.00000 -0.00003 -0.00003 0.00008 D2 3.13715 -0.00000 0.00000 -0.00003 -0.00003 3.13712 D3 0.00458 0.00000 -0.00000 0.00004 0.00004 0.00462 D4 -3.12122 0.00000 0.00000 0.00000 0.00000 -3.12122 D5 1.22418 0.00000 -0.00000 0.00000 0.00000 1.22418 D6 -0.87349 0.00000 -0.00000 0.00001 0.00001 -0.87348 D7 -2.96832 -0.00000 -0.00000 -0.00000 -0.00000 -2.96832 D8 0.01031 -0.00000 0.00000 -0.00005 -0.00005 0.01026 D9 3.04137 -0.00000 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0.00001 3.14140 D28 0.00853 0.00000 -0.00000 0.00001 0.00001 0.00854 D29 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D30 1.22221 0.00000 0.00000 0.00004 0.00004 1.22225 D31 -2.94872 -0.00000 0.00000 0.00002 0.00002 -2.94870 D32 -0.82976 -0.00000 -0.00000 0.00002 0.00002 -0.82974 D33 -2.95630 0.00000 0.00000 0.00001 0.00001 -2.95628 D34 -0.84404 -0.00000 0.00000 -0.00000 -0.00000 -0.84404 D35 1.27492 -0.00000 0.00000 -0.00001 -0.00001 1.27492 D36 -0.87567 0.00000 0.00000 0.00002 0.00002 -0.87565 D37 1.23659 -0.00000 0.00000 0.00001 0.00001 1.23660 D38 -2.92764 -0.00000 0.00000 0.00001 0.00001 -2.92763 D39 -0.99321 -0.00000 0.00000 -0.00001 -0.00001 -0.99322 D40 1.14628 -0.00000 0.00000 -0.00001 -0.00001 1.14628 D41 -3.07911 -0.00000 0.00000 -0.00001 -0.00001 -3.07911 D42 -3.09979 -0.00000 0.00000 0.00000 0.00000 -3.09979 D43 -0.96030 0.00000 0.00000 0.00000 0.00000 -0.96030 D44 1.09750 -0.00000 0.00000 0.00000 0.00000 1.09750 D45 1.06390 0.00000 0.00000 0.00002 0.00002 1.06392 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-0.00000 0.00000 -0.00001 -0.00001 3.13193 D119 -3.14058 0.00000 0.00000 0.00001 0.00001 -3.14058 D120 -0.00455 -0.00000 -0.00000 0.00000 0.00000 -0.00455 D121 3.11436 -0.00000 -0.00000 -0.00001 -0.00001 3.11435 D122 -0.00099 0.00000 -0.00000 -0.00000 -0.00000 -0.00099 D123 -0.02180 -0.00000 -0.00000 -0.00001 -0.00001 -0.02180 D124 -3.13714 0.00000 0.00000 0.00000 0.00000 -3.13714 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000321 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-1.513268D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889680 8.119423 6.736380 2 9 0 -1.800408 10.944542 2.998102 3 9 0 2.388487 9.343119 -0.059920 4 8 0 1.183666 8.321225 4.464984 5 7 0 1.090587 11.287168 4.951583 6 7 0 2.380360 11.054739 5.310104 7 7 0 2.211544 12.976282 4.100037 8 7 0 -0.463723 7.306580 6.529702 9 7 0 3.547380 3.961525 12.095936 10 6 0 3.000039 12.099080 4.775772 11 6 0 1.016268 12.424382 4.228586 12 6 0 0.045023 10.325135 5.218314 13 6 0 0.055817 9.132668 4.225714 14 6 0 -1.258625 8.305617 4.409749 15 6 0 -1.273323 7.081895 3.494815 16 6 0 -1.412819 7.884457 5.841379 17 6 0 -2.155804 7.391276 8.101716 18 6 0 -0.861312 7.022428 7.819149 19 6 0 2.796149 4.484051 11.368216 20 6 0 0.074052 6.373925 8.739461 21 6 0 -0.235491 6.215317 10.099904 22 6 0 0.650099 5.596558 10.964082 23 6 0 1.880392 5.120085 10.482548 24 6 0 2.202634 5.275914 9.125849 25 6 0 1.307237 5.895540 8.270120 26 6 0 0.169783 9.633864 2.795873 27 6 0 1.242631 9.248758 1.990493 28 6 0 1.342323 9.732661 0.694820 29 6 0 0.408826 10.600417 0.148567 30 6 0 -0.661908 10.997099 0.942731 31 6 0 -0.758884 10.511872 2.236394 32 1 0 4.067091 12.233392 4.889207 33 1 0 0.080258 12.804392 3.841409 34 1 0 1.025738 7.877944 5.317626 35 1 0 -2.100015 8.956544 4.152039 36 1 0 -2.712294 7.262745 9.018872 37 1 0 -1.176101 6.589232 10.492006 38 1 0 0.401632 5.481492 12.013657 39 1 0 3.152444 4.908202 8.752365 40 1 0 1.554523 6.010556 7.220429 41 1 0 1.994362 8.576080 2.383309 42 1 0 0.522251 10.957498 -0.868346 43 1 0 -1.417974 11.680519 0.573516 44 1 0 -0.908570 10.855493 5.175039 45 1 0 0.182926 9.946841 6.234019 46 1 0 -0.411584 6.443147 3.702104 47 1 0 -2.183137 6.496709 3.646212 48 1 0 -1.232225 7.384621 2.445336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810669 0.000000 3 F 8.691730 5.427974 0.000000 4 O 4.668202 4.235355 4.792767 0.000000 5 N 5.390977 3.505900 5.529831 3.007035 0.000000 6 N 6.198682 4.778736 5.636210 3.101355 1.358703 7 N 7.520762 4.630117 5.525977 4.781137 2.198813 8 N 2.566845 5.243442 7.463625 2.829568 4.555373 9 N 9.351400 12.654325 13.344265 9.100855 10.523433 10 C 7.373631 5.247605 5.599396 4.203331 2.082334 11 C 6.330729 3.411404 5.456047 4.113369 1.349631 12 C 3.972678 2.952731 5.857980 2.424803 1.445634 13 C 4.000758 2.869754 4.883881 1.409870 2.497900 14 C 2.847494 3.041414 5.861380 2.442965 3.834322 15 C 3.767867 3.929960 5.581946 2.917869 5.039302 16 C 1.742801 4.195065 7.169585 2.971021 4.317085 17 C 1.712575 6.228875 9.543195 5.024210 5.969956 18 C 2.547560 6.285489 8.833262 4.137539 5.497350 19 C 8.185260 11.529314 12.424935 8.060932 9.506026 20 C 3.980302 7.574123 9.570884 4.826425 6.286599 21 C 4.688670 8.674682 10.949448 6.180710 7.347609 22 C 6.063691 9.902664 11.772312 7.067304 8.290188 23 C 6.766343 10.172980 11.368193 6.851555 8.321556 24 C 6.302917 9.257806 10.047638 5.660025 7.402454 25 C 4.991205 7.933729 9.079893 4.514231 6.334767 26 C 5.213583 2.374959 3.628048 2.353064 2.868515 27 C 6.393343 3.626438 2.350762 2.643274 3.598095 28 C 7.550685 4.080505 1.347529 4.028829 4.538710 29 C 7.773980 3.622015 2.354426 4.942322 4.899529 30 C 6.841810 2.350212 3.611906 4.792985 4.384777 31 C 5.523946 1.360946 4.067553 3.679544 3.375482 32 H 8.290564 6.298012 5.972038 4.878438 3.123909 33 H 6.257022 2.776169 5.703394 4.658878 2.134296 34 H 4.171531 4.771930 5.737754 0.973878 3.429431 35 H 2.828987 2.318074 6.167389 3.359185 4.031255 36 H 2.444408 7.115956 10.619340 6.085785 6.870279 37 H 4.402563 8.690056 11.473157 6.700246 7.609518 38 H 6.755817 10.769129 12.830862 8.102971 9.168066 39 H 7.133259 9.699468 9.894871 5.822924 7.706387 40 H 4.942930 7.309434 8.050152 3.615136 5.762424 41 H 6.558325 4.515293 2.590955 2.248455 3.842244 42 H 8.804987 4.510469 2.596654 5.985967 5.856898 43 H 7.268302 2.562525 4.511522 5.761675 5.061133 44 H 3.721379 2.354221 6.368881 3.362163 2.057402 45 H 3.610087 3.924306 6.696465 2.602613 2.065180 46 H 4.261184 4.763088 5.513897 2.579532 5.223241 47 H 3.561116 4.511070 6.537370 3.915943 5.947248 48 H 4.658342 3.647111 4.818877 3.285229 5.187157 6 7 8 9 10 6 N 0.000000 7 N 2.277078 0.000000 8 N 4.860548 6.723529 0.000000 9 N 9.885501 12.123724 7.632909 0.000000 10 C 1.326710 1.359347 6.167817 10.959205 0.000000 11 C 2.215028 1.322801 5.803224 11.828849 2.083407 12 C 2.448376 3.601796 3.330200 10.003185 3.474887 13 C 3.205270 4.408664 2.985444 10.043511 4.215519 14 C 4.648712 5.826929 2.474700 10.052177 5.714941 15 C 5.694573 6.874182 3.149042 10.341912 6.713763 16 C 4.972037 6.488062 1.307101 8.894518 6.194504 17 C 6.464584 8.141219 2.311177 7.761655 7.733566 18 C 5.750068 7.663068 1.378946 6.862696 7.067147 19 C 8.946930 11.193130 6.481100 1.169169 10.074252 20 C 6.244163 8.347709 2.458065 5.399037 7.553121 21 C 7.294166 9.364668 3.740226 4.834649 8.569346 22 C 8.046926 10.198703 4.881445 3.514066 9.279019 23 C 7.888237 10.127484 5.089267 2.593092 9.084452 24 C 6.927216 9.195353 4.239463 3.515306 8.131089 25 C 6.044057 8.267058 2.855940 4.836891 7.318466 26 C 3.636880 4.128122 4.445116 11.405032 4.243541 27 C 3.946621 4.391287 5.223803 11.635578 4.355526 28 C 4.911849 4.782481 6.572178 12.967411 5.000213 29 C 5.543899 4.950620 7.233919 14.023731 5.511026 30 C 5.322843 4.705578 6.698765 13.842376 5.414464 31 C 4.426878 4.286015 5.365958 12.596091 4.805952 32 H 2.100343 2.148890 6.891515 10.983207 1.081438 33 H 3.241731 2.153790 6.144003 12.583896 3.145730 34 H 3.453561 5.374170 2.003517 8.224506 4.691424 35 H 5.081072 5.894958 3.324622 10.952113 6.022883 36 H 7.353183 9.004644 3.354692 7.716857 8.603765 37 H 7.709817 9.650275 4.089246 5.638147 8.970725 38 H 8.939467 11.048666 5.844105 3.494681 10.145500 39 H 7.086973 9.360734 4.875358 3.497376 8.218591 40 H 5.456659 7.660930 2.496017 5.651599 6.718332 41 H 3.854721 4.728224 4.984615 10.864672 4.375705 42 H 6.452539 5.622635 8.308577 15.038871 6.268868 43 H 6.103622 5.223864 7.451045 14.731047 6.111709 44 H 3.297726 3.922815 3.824628 10.736903 4.121061 45 H 2.628645 4.224533 2.734330 9.028046 3.833372 46 H 5.625602 7.051312 2.956948 9.606677 6.691899 47 H 6.661057 7.842451 3.453518 10.519687 7.715425 48 H 5.892999 6.772315 4.156769 11.300278 6.750490 11 12 13 14 15 11 C 0.000000 12 C 2.515893 0.000000 13 C 3.428973 1.551563 0.000000 14 C 4.708735 2.536085 1.563854 0.000000 15 C 5.858568 3.902191 2.550784 1.528011 0.000000 16 C 5.395599 2.910399 2.515014 1.500238 2.483933 17 C 7.098968 4.665316 4.790314 3.907885 4.700854 18 C 6.752671 4.300425 4.266967 3.664483 4.344323 19 C 10.825487 8.916740 8.951781 8.914360 9.235790 20 C 7.605511 5.292578 5.290076 4.924821 5.461039 21 C 8.636652 6.387426 6.565203 6.147683 6.742050 22 C 9.597926 7.465883 7.633010 7.344488 7.854662 23 C 9.654612 7.627142 7.653618 7.541878 7.913471 24 C 8.745928 6.739343 6.595051 6.587944 6.859473 25 C 7.684038 5.525216 5.329378 5.224421 5.556101 26 C 3.249030 2.522230 1.519418 2.531637 3.013905 27 C 3.891644 3.607171 2.533420 3.605357 3.645313 28 C 4.454119 4.742997 3.805563 4.754165 4.659200 29 C 4.510254 5.090233 4.347647 5.119001 5.138774 30 C 3.956040 4.385419 3.843073 4.429488 4.713363 31 C 3.282939 3.094024 2.554082 3.137001 3.689582 32 H 3.127366 4.463943 5.113221 6.634798 7.549985 33 H 1.081863 2.836164 3.691862 4.728065 5.890610 34 H 4.675061 2.638259 1.925448 2.495086 3.040068 35 H 4.662937 2.758836 2.164269 1.094559 2.151668 36 H 7.968156 5.605825 5.842381 4.944163 5.711265 37 H 8.836623 6.577229 6.874089 6.320335 7.015187 38 H 10.449347 8.352529 8.608294 8.279586 8.828218 39 H 9.028886 7.175565 6.922844 7.061038 7.207924 40 H 7.097747 4.990255 4.578430 4.591408 4.798403 41 H 4.378487 3.859582 2.731704 3.842074 3.761090 42 H 5.326773 6.138001 5.431115 6.169463 6.105863 43 H 4.454032 5.054857 4.690646 5.111951 5.449978 44 H 2.657477 1.092012 2.190750 2.685158 4.146835 45 H 3.294607 1.092603 2.170788 2.845988 4.222773 46 H 6.171800 4.192519 2.779596 2.164956 1.092502 47 H 6.761114 4.700325 3.506711 2.170222 1.092303 48 H 5.799560 4.238796 2.807930 2.169758 1.093041 16 17 18 19 20 16 C 0.000000 17 C 2.429893 0.000000 18 C 2.226843 1.375356 0.000000 19 C 7.734604 6.606347 5.693528 0.000000 20 C 3.590456 2.532584 1.463706 4.229869 0.000000 21 C 4.723046 3.010521 2.498984 3.714396 1.404200 22 C 5.977642 4.391724 3.769360 2.450822 2.425916 23 C 6.326725 5.207452 4.269608 1.423923 2.805946 24 C 5.537485 4.951726 3.761056 2.451024 2.426064 25 C 4.153707 3.776009 2.485127 3.715825 1.403524 26 C 3.852293 6.212047 5.754655 10.339412 6.779573 27 C 4.872582 7.235098 6.584554 10.632852 7.428244 28 C 6.123213 8.519454 7.934572 11.982609 8.809420 29 C 6.565283 8.951452 8.558801 12.999606 9.580124 30 C 5.852278 8.153818 7.944992 12.769835 9.094195 31 C 4.508531 6.789073 6.584365 11.504915 7.752823 32 H 7.060403 8.514149 7.747765 10.180626 8.068592 33 H 5.516785 7.242376 7.080966 11.543698 8.083431 34 H 2.494177 4.255610 3.248151 7.159784 3.857037 35 H 2.115533 4.248897 4.326995 9.800451 5.695694 36 H 3.488785 1.080452 2.218834 6.601780 2.937991 37 H 4.833423 2.704918 2.725971 4.580208 2.163482 38 H 6.867569 5.048865 4.643642 2.673049 3.409414 39 H 6.178475 5.896312 4.631531 2.673860 3.409546 40 H 3.770730 4.055808 2.686747 4.590859 2.152043 41 H 4.903618 7.164344 6.333803 9.905358 6.995552 42 H 7.629448 10.017581 9.636990 14.028883 10.654575 43 H 6.493111 8.695734 8.631736 13.640877 9.852347 44 H 3.086314 4.703385 4.656816 9.626820 5.809914 45 H 2.637044 3.935590 3.486440 7.939205 4.365183 46 H 2.767009 4.826783 4.181850 8.537967 5.061185 47 H 2.708873 4.544504 4.408741 9.406031 5.572357 48 H 3.437376 5.731289 5.398761 10.210724 6.507217 21 22 23 24 25 21 C 0.000000 22 C 1.383451 0.000000 23 C 2.413071 1.404466 0.000000 24 C 2.788497 2.427402 1.403124 0.000000 25 C 2.414617 2.789024 2.413437 1.384898 0.000000 26 C 8.074625 9.124154 9.076638 7.949390 6.725790 27 C 8.783459 9.706439 9.464020 8.223041 7.119126 28 C 10.164488 11.092533 10.833513 9.575228 8.491755 29 C 10.893730 11.919404 11.789432 10.590546 9.428819 30 C 10.339298 11.459262 11.489591 10.387539 9.142979 31 C 8.976030 10.115240 10.199814 9.146061 7.873070 32 H 9.048801 9.624319 9.309472 8.356545 7.695176 33 H 9.093094 10.149387 10.314737 9.439691 8.297662 34 H 5.217778 6.101500 5.917148 4.760064 3.567406 35 H 6.809396 8.078154 8.404607 7.536486 6.159360 36 H 2.898325 4.226784 5.275046 5.302401 4.311208 37 H 1.085498 2.131493 3.391259 3.873892 3.403668 38 H 2.146364 1.084704 2.159083 3.409590 3.873710 39 H 3.873308 3.409877 2.157903 1.084823 2.147599 40 H 3.396682 3.873540 3.397139 2.142515 1.084541 41 H 8.372053 9.182280 8.806507 7.509748 6.504765 42 H 11.973510 12.990857 12.835994 11.618434 10.476219 43 H 11.046210 12.217011 12.333184 11.281408 10.006521 44 H 6.799894 7.974890 8.297161 7.511337 6.252236 45 H 5.389286 6.443346 6.650486 5.853158 4.671490 46 H 6.404276 7.387842 7.278603 6.132990 4.911312 47 H 6.747047 7.898653 8.071112 7.124026 5.824486 48 H 7.807250 8.905580 8.911413 7.802189 6.526434 26 27 28 29 30 26 C 0.000000 27 C 1.395688 0.000000 28 C 2.408118 1.386676 0.000000 29 C 2.828355 2.432058 1.386653 0.000000 30 C 2.446274 2.789583 2.382688 1.390872 0.000000 31 C 1.395112 2.379494 2.720054 2.393828 1.385068 32 H 5.131141 5.028733 5.592039 6.206704 6.282238 33 H 3.339673 4.173672 4.574862 4.313067 3.495634 34 H 3.189851 3.604995 4.991046 5.874658 5.631783 35 H 2.729456 3.991360 4.940082 5.002438 4.065916 36 H 7.256328 8.305648 9.582810 9.978164 9.130911 37 H 8.385205 9.230334 10.592850 11.206620 10.530069 38 H 10.112542 10.740735 12.127383 12.922222 12.414445 39 H 8.167493 8.258978 9.564307 10.674927 10.611989 40 H 5.884094 6.159177 7.515496 8.508271 8.317913 41 H 2.149001 1.082543 2.147983 3.406749 3.871998 42 H 3.911871 3.407594 2.148541 1.083736 2.164208 43 H 3.413010 3.872997 3.380548 2.164348 1.083983 44 H 2.883688 4.165405 5.138057 5.202501 4.241854 45 H 3.452387 4.429200 5.663286 6.124616 5.460267 46 H 3.367479 3.679333 4.789661 5.530244 5.330599 47 H 4.012612 4.695856 5.622364 5.982660 5.465937 48 H 2.673499 3.131581 3.899474 4.278965 3.953869 31 32 33 34 35 31 C 0.000000 32 H 5.769843 0.000000 33 H 2.921623 4.161581 0.000000 34 H 4.429045 5.329474 5.229057 0.000000 35 H 2.808446 7.022417 4.433511 3.506038 0.000000 36 H 7.770112 9.365977 8.081728 5.296280 5.189404 37 H 9.149662 9.525701 9.188966 5.769150 6.830298 38 H 11.056509 10.477669 10.977877 7.139281 8.952054 39 H 9.442324 8.331805 9.793142 5.013948 8.070960 40 H 7.103119 7.104315 7.729647 2.717979 5.607987 41 H 3.368864 4.894044 4.865026 3.167939 4.476280 42 H 3.388111 6.880640 5.078205 6.928448 6.007025 43 H 2.136656 7.001199 3.766552 6.552700 4.548740 44 H 2.962451 5.170832 2.560187 3.553544 2.464159 45 H 4.145754 4.703570 3.728367 2.414631 3.244557 46 H 4.338600 7.415840 6.381752 2.595081 3.061112 47 H 4.487496 8.574376 6.704322 3.872766 2.512680 48 H 3.169765 7.587215 5.748526 3.686708 2.477264 36 37 38 39 40 36 H 0.000000 37 H 2.232405 0.000000 38 H 4.673129 2.455963 0.000000 39 H 6.325350 4.958681 4.304841 0.000000 40 H 4.796676 4.300510 4.958236 2.472926 0.000000 41 H 8.240640 8.930306 10.239964 7.440386 5.493005 42 H 11.039500 12.289172 13.998114 11.664903 9.537615 43 H 9.618525 11.151509 13.138331 11.560560 9.228525 44 H 5.562042 6.822221 8.795636 8.041104 5.807225 45 H 4.831364 5.590255 7.306941 6.367729 4.283529 46 H 5.850899 6.834369 8.406427 6.368946 4.053557 47 H 5.452733 6.920085 8.816226 7.554109 5.194369 48 H 6.739201 8.086080 9.891621 8.070724 5.696976 41 42 43 44 45 41 H 0.000000 42 H 4.290865 0.000000 43 H 4.955495 2.523133 0.000000 44 H 4.627796 6.211292 4.702571 0.000000 45 H 4.470823 7.181933 6.132684 1.771568 0.000000 46 H 3.475227 6.491566 6.183118 4.678176 4.363474 47 H 4.834274 6.899203 6.074440 4.791746 4.919188 48 H 3.440100 5.179201 4.689664 4.427526 4.787666 46 47 48 46 H 0.000000 47 H 1.773243 0.000000 48 H 1.771804 1.770515 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): 0.2419182 0.0696881 0.0645810 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 3124.6905260069 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-28393.chk" B after Tr= 0.000039 0.000013 -0.000016 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 186. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1104 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 186. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2270 2072. Error on total polarization charges = 0.00904 SCF Done: E(RM06L) = -1795.28692322 A.U. after 5 cycles NFock= 5 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 -0.000001196 -0.000000883 0.000002375 2 9 -0.000000794 0.000001173 0.000000472 3 9 -0.000002468 0.000000299 -0.000001309 4 8 -0.000000689 0.000000122 -0.000002159 5 7 -0.000002645 0.000003435 0.000002384 6 7 0.000000987 -0.000003336 -0.000005029 7 7 0.000000265 -0.000002837 -0.000002744 8 7 -0.000000788 0.000000888 -0.000001028 9 7 0.000003264 0.000000148 -0.000002306 10 6 -0.000000518 0.000004221 0.000002438 11 6 0.000000250 -0.000001289 0.000000954 12 6 0.000000000 0.000000256 0.000001990 13 6 -0.000001793 -0.000000010 0.000000873 14 6 0.000000543 -0.000000872 0.000000753 15 6 -0.000001044 0.000000558 0.000000808 16 6 0.000004078 0.000000165 0.000000740 17 6 0.000001194 0.000001339 0.000001029 18 6 0.000000945 -0.000001274 0.000001667 19 6 0.000002761 -0.000002354 -0.000001682 20 6 0.000001472 -0.000000618 -0.000000323 21 6 0.000002576 -0.000000250 -0.000000546 22 6 0.000003458 -0.000000574 -0.000000900 23 6 0.000002367 -0.000000103 -0.000000289 24 6 0.000000924 0.000000110 -0.000001350 25 6 0.000001338 -0.000000396 -0.000000765 26 6 0.000000338 -0.000001780 -0.000001772 27 6 -0.000002579 -0.000000129 0.000000765 28 6 -0.000003764 0.000001333 -0.000000710 29 6 -0.000001144 0.000000290 0.000000088 30 6 -0.000002586 0.000000186 0.000001677 31 6 -0.000003621 0.000000938 0.000000313 32 1 -0.000000004 -0.000000026 -0.000001489 33 1 -0.000000710 0.000000575 0.000000274 34 1 -0.000000841 0.000000235 -0.000000945 35 1 -0.000000135 0.000000228 0.000001386 36 1 0.000002239 -0.000000604 0.000001918 37 1 0.000002400 -0.000000179 0.000000450 38 1 0.000003477 -0.000000775 -0.000000267 39 1 0.000001570 -0.000000545 -0.000001543 40 1 0.000000456 -0.000000149 -0.000001081 41 1 -0.000001472 -0.000000028 -0.000000257 42 1 -0.000003118 0.000000551 0.000000209 43 1 -0.000002616 0.000000558 0.000001306 44 1 0.000000411 0.000000080 0.000001319 45 1 0.000000491 0.000000082 0.000000162 46 1 -0.000000966 0.000000252 0.000000231 47 1 -0.000001021 0.000000434 0.000001336 48 1 -0.000001292 0.000000558 0.000000577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005029 RMS 0.000001581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003204 RMS 0.000000655 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 9 10 11 12 15 13 18 17 19 20 21 22 23 24 25 26 27 28 29 30 DE= -1.05D-09 DEPred=-1.51D-09 R= 6.92D-01 Trust test= 6.92D-01 RLast= 3.83D-04 DXMaxT set to 1.41D-01 ITU= 0 0 0 0 0 0 1 1 0 1 0 -1 -1 0 -1 -1 -1 1 1 1 ITU= 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00168 0.00308 0.00338 0.00503 0.00765 Eigenvalues --- 0.00814 0.00921 0.01217 0.01292 0.01636 Eigenvalues --- 0.01673 0.01816 0.01896 0.02016 0.02048 Eigenvalues --- 0.02120 0.02131 0.02139 0.02174 0.02175 Eigenvalues --- 0.02188 0.02208 0.02211 0.02218 0.02230 Eigenvalues --- 0.02239 0.02251 0.02257 0.02261 0.02402 Eigenvalues --- 0.02447 0.02606 0.02957 0.03680 0.04029 Eigenvalues --- 0.04581 0.04826 0.05077 0.05505 0.05563 Eigenvalues --- 0.05630 0.05897 0.06208 0.06447 0.06978 Eigenvalues --- 0.07454 0.08421 0.08913 0.09370 0.12637 Eigenvalues --- 0.14798 0.15220 0.15715 0.15985 0.15996 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16007 Eigenvalues --- 0.16033 0.16058 0.16116 0.16454 0.16713 Eigenvalues --- 0.18935 0.19875 0.20554 0.21685 0.22053 Eigenvalues --- 0.22197 0.22902 0.22962 0.23539 0.23722 Eigenvalues --- 0.24276 0.24482 0.24725 0.24932 0.24977 Eigenvalues --- 0.25010 0.25363 0.25486 0.26139 0.26340 Eigenvalues --- 0.28340 0.29525 0.29946 0.30648 0.32255 Eigenvalues --- 0.33591 0.33884 0.34366 0.34488 0.34552 Eigenvalues --- 0.34730 0.34753 0.35100 0.35271 0.35358 Eigenvalues --- 0.35400 0.35433 0.35471 0.35488 0.35539 Eigenvalues --- 0.35720 0.35955 0.36296 0.36897 0.38503 Eigenvalues --- 0.38989 0.39607 0.41463 0.41770 0.42256 Eigenvalues --- 0.42902 0.44200 0.45074 0.45199 0.45977 Eigenvalues --- 0.46520 0.46793 0.46953 0.47221 0.47599 Eigenvalues --- 0.47917 0.48747 0.49366 0.50062 0.50507 Eigenvalues --- 0.51769 0.53139 0.53509 0.54583 0.58455 Eigenvalues --- 0.62587 0.66203 1.22354 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-5.05646912D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67949189D-03 Quartic linear search produced a step of -0.23483. Iteration 1 RMS(Cart)= 0.00003369 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 3.29342 0.00000 -0.00000 0.00001 0.00001 3.29342 R2 3.23630 -0.00000 -0.00000 0.00000 0.00000 3.23630 R3 2.57182 -0.00000 0.00000 -0.00000 -0.00000 2.57181 R4 2.54646 0.00000 -0.00000 0.00001 0.00000 2.54647 R5 2.66427 -0.00000 -0.00000 0.00000 -0.00000 2.66427 R6 1.84036 -0.00000 0.00000 -0.00000 -0.00000 1.84036 R7 2.56758 0.00000 0.00000 -0.00000 0.00000 2.56758 R8 2.55043 -0.00000 0.00000 -0.00000 -0.00000 2.55043 R9 2.73185 0.00000 -0.00000 0.00000 0.00000 2.73185 R10 2.50712 0.00000 -0.00000 0.00000 0.00000 2.50712 R11 2.56879 -0.00000 0.00000 -0.00000 -0.00000 2.56879 R12 2.49973 0.00000 -0.00000 0.00000 0.00000 2.49973 R13 2.47006 -0.00000 0.00000 -0.00001 -0.00001 2.47006 R14 2.60583 0.00000 0.00000 0.00000 0.00000 2.60583 R15 2.20941 -0.00000 0.00000 -0.00000 -0.00000 2.20941 R16 2.04362 0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04442 0.00000 0.00000 0.00000 0.00000 2.04442 R18 2.93203 0.00000 0.00001 -0.00001 0.00000 2.93203 R19 2.06360 -0.00000 -0.00000 0.00000 0.00000 2.06360 R20 2.06472 -0.00000 -0.00000 0.00000 0.00000 2.06472 R21 2.95526 -0.00000 -0.00000 -0.00000 -0.00000 2.95525 R22 2.87128 0.00000 0.00000 0.00000 0.00000 2.87129 R23 2.88752 -0.00000 -0.00000 -0.00000 -0.00000 2.88752 R24 2.83504 -0.00000 0.00000 -0.00000 -0.00000 2.83504 R25 2.06842 -0.00000 -0.00000 -0.00000 -0.00000 2.06842 R26 2.06453 0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06415 -0.00000 -0.00000 0.00000 0.00000 2.06415 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59905 -0.00000 -0.00000 -0.00000 -0.00000 2.59905 R30 2.04176 0.00000 -0.00000 0.00000 0.00000 2.04176 R31 2.76600 -0.00000 0.00000 -0.00000 -0.00000 2.76600 R32 2.69082 0.00000 -0.00000 0.00000 0.00000 2.69083 R33 2.65355 -0.00000 0.00000 -0.00000 -0.00000 2.65355 R34 2.65228 -0.00000 0.00000 -0.00000 -0.00000 2.65227 R35 2.61434 0.00000 -0.00000 0.00000 0.00000 2.61434 R36 2.05129 0.00000 -0.00000 0.00000 0.00000 2.05129 R37 2.65406 -0.00000 0.00000 -0.00000 -0.00000 2.65405 R38 2.04979 0.00000 -0.00000 0.00000 0.00000 2.04979 R39 2.65152 0.00000 -0.00000 0.00000 0.00000 2.65152 R40 2.61708 -0.00000 -0.00000 -0.00000 -0.00000 2.61708 R41 2.05002 -0.00000 -0.00000 0.00000 -0.00000 2.05002 R42 2.04949 0.00000 -0.00000 0.00000 0.00000 2.04949 R43 2.63747 -0.00000 -0.00000 -0.00000 -0.00000 2.63747 R44 2.63638 0.00000 -0.00000 0.00000 0.00000 2.63638 R45 2.62044 0.00000 0.00000 -0.00000 -0.00000 2.62044 R46 2.04571 0.00000 0.00000 -0.00000 -0.00000 2.04571 R47 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R48 2.62837 0.00000 -0.00000 0.00000 0.00000 2.62837 R49 2.04796 -0.00000 0.00000 -0.00000 -0.00000 2.04796 R50 2.61740 -0.00000 -0.00000 -0.00000 -0.00000 2.61740 R51 2.04843 0.00000 -0.00000 0.00000 0.00000 2.04843 A1 1.55976 -0.00000 0.00000 -0.00000 -0.00000 1.55976 A2 1.85545 -0.00000 -0.00000 -0.00000 -0.00000 1.85545 A3 1.91534 -0.00000 -0.00000 -0.00000 -0.00000 1.91534 A4 2.12238 -0.00000 0.00000 -0.00001 -0.00000 2.12238 A5 2.23922 0.00000 -0.00000 0.00000 0.00000 2.23922 A6 1.77466 0.00000 0.00000 0.00000 0.00000 1.77466 A7 1.77888 0.00000 0.00000 -0.00000 0.00000 1.77889 A8 1.95430 0.00000 -0.00000 0.00000 0.00000 1.95430 A9 2.02333 -0.00000 -0.00000 -0.00000 -0.00000 2.02332 A10 2.11342 0.00000 0.00000 0.00000 0.00000 2.11342 A11 2.14639 0.00000 0.00000 0.00000 0.00000 2.14639 A12 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A13 2.13569 0.00000 -0.00000 0.00001 0.00000 2.13570 A14 2.21486 -0.00000 0.00000 -0.00001 -0.00000 2.21485 A15 1.96968 0.00000 0.00000 0.00000 0.00000 1.96968 A16 1.87661 -0.00000 0.00000 -0.00001 -0.00001 1.87660 A17 1.88667 -0.00000 -0.00000 -0.00000 -0.00000 1.88667 A18 1.93263 0.00000 0.00000 0.00000 0.00000 1.93263 A19 1.90471 -0.00000 -0.00000 0.00001 0.00000 1.90471 A20 1.89148 -0.00000 0.00000 -0.00000 -0.00000 1.89147 A21 1.91701 0.00000 0.00000 0.00000 0.00000 1.91701 A22 1.92627 -0.00000 0.00000 -0.00001 -0.00001 1.92626 A23 1.86455 -0.00000 -0.00001 -0.00000 -0.00001 1.86455 A24 1.90215 -0.00000 0.00000 0.00000 0.00000 1.90215 A25 1.92733 0.00000 0.00000 0.00001 0.00001 1.92734 A26 1.92648 0.00000 -0.00000 0.00000 0.00000 1.92649 A27 1.94031 -0.00000 0.00000 -0.00001 -0.00001 1.94030 A28 1.92533 0.00000 0.00000 -0.00000 -0.00000 1.92533 A29 1.87957 -0.00000 -0.00000 0.00000 -0.00000 1.87957 A30 1.92365 0.00000 -0.00000 0.00001 0.00001 1.92366 A31 1.90487 0.00000 -0.00000 0.00000 0.00000 1.90487 A32 1.88875 -0.00000 -0.00000 0.00000 0.00000 1.88875 A33 1.92521 -0.00000 0.00000 -0.00000 -0.00000 1.92521 A34 1.93272 -0.00000 -0.00000 0.00000 0.00000 1.93272 A35 1.93130 -0.00000 0.00000 -0.00000 -0.00000 1.93130 A36 1.89386 0.00000 0.00000 -0.00000 0.00000 1.89386 A37 1.89067 0.00000 0.00000 -0.00000 -0.00000 1.89067 A38 1.88891 0.00000 0.00000 -0.00000 0.00000 1.88891 A39 1.98721 -0.00000 0.00000 -0.00000 -0.00000 1.98721 A40 2.14041 -0.00000 0.00000 -0.00001 -0.00000 2.14040 A41 2.15556 0.00000 -0.00000 0.00001 0.00001 2.15557 A42 1.93217 -0.00000 -0.00000 0.00000 0.00000 1.93217 A43 2.10205 0.00000 -0.00000 0.00001 0.00001 2.10206 A44 2.24883 -0.00000 0.00000 -0.00001 -0.00001 2.24883 A45 1.99131 0.00000 0.00000 -0.00000 -0.00000 1.99131 A46 2.08862 -0.00000 -0.00000 -0.00000 -0.00000 2.08862 A47 2.20323 -0.00000 -0.00000 0.00000 0.00000 2.20323 A48 2.11570 -0.00000 0.00000 -0.00000 -0.00000 2.11570 A49 2.09698 0.00000 -0.00000 0.00000 0.00000 2.09698 A50 2.07050 0.00000 -0.00000 0.00000 0.00000 2.07050 A51 2.11133 0.00000 0.00000 0.00000 0.00000 2.11133 A52 2.09679 -0.00000 0.00000 -0.00000 -0.00000 2.09679 A53 2.07501 0.00000 -0.00000 0.00000 0.00000 2.07501 A54 2.09245 0.00000 -0.00000 0.00000 0.00000 2.09245 A55 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A56 2.09027 -0.00000 0.00000 -0.00000 -0.00000 2.09027 A57 2.09630 0.00000 -0.00000 0.00000 0.00000 2.09630 A58 2.09823 0.00000 0.00000 -0.00000 -0.00000 2.09823 A59 2.08865 -0.00000 0.00000 -0.00000 -0.00000 2.08865 A60 2.09285 0.00000 -0.00000 0.00000 0.00000 2.09285 A61 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A62 2.10018 0.00000 -0.00000 0.00000 0.00000 2.10018 A63 2.11058 -0.00000 0.00000 -0.00000 -0.00000 2.11058 A64 2.08042 -0.00000 0.00000 -0.00000 -0.00000 2.08042 A65 2.09217 0.00000 -0.00000 0.00001 0.00000 2.09218 A66 2.10560 -0.00000 -0.00000 0.00000 -0.00000 2.10559 A67 2.13537 0.00000 0.00000 -0.00000 0.00000 2.13537 A68 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 A69 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A70 2.08961 -0.00000 -0.00000 0.00000 0.00000 2.08961 A71 2.10130 0.00000 0.00000 0.00000 0.00000 2.10131 A72 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 A73 2.07477 -0.00000 0.00000 -0.00000 -0.00000 2.07477 A74 2.13894 0.00000 -0.00000 0.00001 0.00000 2.13894 A75 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 A76 2.10062 -0.00000 -0.00000 0.00000 0.00000 2.10062 A77 2.12043 0.00000 0.00000 0.00000 0.00000 2.12043 A78 2.07978 0.00000 -0.00000 0.00000 0.00000 2.07978 A79 2.12032 0.00000 -0.00000 0.00000 0.00000 2.12032 A80 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A81 2.07722 0.00000 0.00000 0.00000 0.00000 2.07722 A82 2.05439 -0.00000 -0.00000 0.00000 -0.00000 2.05439 A83 2.15129 -0.00000 0.00000 -0.00000 -0.00000 2.15128 A84 3.14092 -0.00000 -0.00000 0.00000 -0.00000 3.14092 A85 3.14206 -0.00000 -0.00000 -0.00002 -0.00002 3.14204 D1 0.00008 0.00000 0.00001 0.00000 0.00001 0.00009 D2 3.13712 0.00000 0.00001 -0.00001 -0.00000 3.13712 D3 0.00462 -0.00000 -0.00001 -0.00000 -0.00001 0.00461 D4 -3.12122 -0.00000 -0.00000 0.00000 -0.00000 -3.12122 D5 1.22418 -0.00000 -0.00000 -0.00000 -0.00000 1.22418 D6 -0.87348 0.00000 -0.00000 0.00000 0.00000 -0.87348 D7 -2.96832 0.00000 0.00000 0.00001 0.00001 -2.96832 D8 0.01026 0.00000 0.00001 0.00004 0.00005 0.01031 D9 3.04140 0.00000 -0.00001 0.00003 0.00003 3.04142 D10 -0.01271 -0.00000 -0.00000 -0.00002 -0.00002 -0.01274 D11 -3.13692 -0.00000 -0.00000 -0.00002 -0.00002 -3.13694 D12 -3.03439 0.00000 0.00002 -0.00001 0.00001 -3.03438 D13 0.12459 0.00000 0.00002 -0.00001 0.00001 0.12459 D14 -1.34880 0.00000 -0.00001 0.00004 0.00003 -1.34877 D15 2.79801 0.00000 -0.00001 0.00004 0.00003 2.79804 D16 0.75940 0.00000 -0.00001 0.00005 0.00004 0.75944 D17 1.66020 -0.00000 -0.00003 0.00003 -0.00000 1.66019 D18 -0.47617 -0.00000 -0.00003 0.00003 -0.00000 -0.47618 D19 -2.51478 -0.00000 -0.00003 0.00004 0.00000 -2.51478 D20 -0.00500 -0.00000 -0.00002 -0.00005 -0.00007 -0.00507 D21 3.12659 -0.00000 -0.00000 -0.00001 -0.00001 3.12658 D22 -0.00221 0.00000 0.00002 0.00003 0.00005 -0.00216 D23 -3.13359 -0.00000 0.00000 -0.00001 -0.00000 -3.13359 D24 0.00881 -0.00000 -0.00001 -0.00001 -0.00001 0.00880 D25 3.13204 -0.00000 -0.00001 -0.00001 -0.00002 3.13203 D26 -0.00479 -0.00000 -0.00000 -0.00000 -0.00001 -0.00479 D27 3.14140 -0.00000 -0.00000 0.00001 0.00001 3.14141 D28 0.00854 -0.00000 -0.00000 0.00000 -0.00000 0.00854 D29 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D30 1.22225 -0.00000 -0.00001 0.00002 0.00001 1.22226 D31 -2.94870 -0.00000 -0.00001 0.00001 0.00000 -2.94869 D32 -0.82974 0.00000 -0.00000 0.00002 0.00001 -0.82973 D33 -2.95628 0.00000 -0.00000 0.00001 0.00001 -2.95628 D34 -0.84404 -0.00000 0.00000 -0.00000 -0.00000 -0.84404 D35 1.27492 0.00000 0.00000 0.00001 0.00001 1.27493 D36 -0.87565 -0.00000 -0.00001 0.00001 0.00001 -0.87564 D37 1.23660 -0.00000 -0.00000 0.00000 -0.00000 1.23659 D38 -2.92763 0.00000 -0.00000 0.00001 0.00001 -2.92762 D39 -0.99322 0.00000 0.00000 0.00001 0.00002 -0.99320 D40 1.14628 0.00000 0.00000 0.00002 0.00002 1.14629 D41 -3.07911 0.00000 0.00000 0.00002 0.00002 -3.07910 D42 -3.09979 0.00000 -0.00000 0.00002 0.00002 -3.09977 D43 -0.96030 0.00000 -0.00000 0.00002 0.00002 -0.96027 D44 1.09750 0.00000 -0.00000 0.00002 0.00002 1.09752 D45 1.06392 -0.00000 -0.00000 0.00001 0.00000 1.06392 D46 -3.07977 -0.00000 -0.00000 0.00001 0.00001 -3.07977 D47 -1.02198 -0.00000 -0.00000 0.00001 0.00001 -1.02197 D48 0.01835 -0.00000 0.00001 -0.00000 0.00000 0.01835 D49 -3.09782 -0.00000 -0.00000 0.00002 0.00002 -3.09780 D50 2.10237 0.00000 0.00001 0.00000 0.00001 2.10237 D51 -1.01380 0.00000 -0.00000 0.00002 0.00002 -1.01378 D52 -2.07635 0.00000 0.00001 0.00001 0.00002 -2.07633 D53 1.09066 0.00000 0.00000 0.00003 0.00003 1.09070 D54 1.02125 0.00000 0.00001 -0.00000 0.00000 1.02125 D55 3.11801 0.00000 0.00001 -0.00000 0.00001 3.11802 D56 -1.07062 0.00000 0.00001 -0.00000 0.00001 -1.07062 D57 -1.11922 0.00000 0.00001 0.00000 0.00001 -1.11921 D58 0.97755 0.00000 0.00000 0.00000 0.00001 0.97756 D59 3.07210 0.00000 0.00001 0.00000 0.00001 3.07211 D60 3.09199 -0.00000 0.00001 -0.00001 0.00000 3.09199 D61 -1.09443 -0.00000 0.00001 -0.00000 0.00000 -1.09442 D62 1.00012 -0.00000 0.00001 -0.00000 0.00000 1.00013 D63 2.27978 0.00000 0.00000 -0.00001 -0.00001 2.27977 D64 -0.86680 -0.00000 0.00000 -0.00002 -0.00002 -0.86682 D65 -1.85417 -0.00000 0.00001 -0.00002 -0.00001 -1.85418 D66 1.28243 -0.00000 0.00001 -0.00003 -0.00002 1.28240 D67 0.22764 0.00000 0.00001 -0.00001 -0.00001 0.22763 D68 -2.91895 0.00000 0.00000 -0.00002 -0.00002 -2.91897 D69 -0.00836 0.00000 0.00001 0.00000 0.00001 -0.00835 D70 3.14113 0.00000 0.00001 0.00001 0.00001 3.14114 D71 3.11578 -0.00000 -0.00000 -0.00000 -0.00000 3.11578 D72 -0.01790 -0.00000 -0.00000 0.00000 -0.00000 -0.01791 D73 3.00578 -0.00000 0.00002 -0.00006 -0.00004 3.00575 D74 -0.13623 -0.00000 0.00002 -0.00005 -0.00004 -0.13627 D75 -0.14411 -0.00000 0.00002 -0.00006 -0.00004 -0.14415 D76 2.99706 -0.00000 0.00002 -0.00006 -0.00004 2.99702 D77 3.13683 0.00000 0.00000 -0.00000 -0.00000 3.13683 D78 -0.01616 -0.00000 0.00000 -0.00000 -0.00000 -0.01616 D79 -0.00434 -0.00000 0.00000 -0.00000 -0.00000 -0.00434 D80 3.12585 -0.00000 0.00000 -0.00001 -0.00000 3.12585 D81 -3.13825 -0.00000 0.00000 -0.00000 0.00000 -3.13825 D82 -0.00274 -0.00000 -0.00000 -0.00000 -0.00000 -0.00274 D83 0.00293 0.00000 -0.00000 0.00000 0.00000 0.00294 D84 3.13845 -0.00000 -0.00000 0.00000 0.00000 3.13845 D85 0.00278 -0.00000 -0.00000 0.00000 0.00000 0.00278 D86 3.13906 0.00000 0.00000 -0.00000 0.00000 3.13907 D87 -3.12756 0.00000 -0.00000 0.00000 0.00000 -3.12755 D88 0.00873 0.00000 -0.00000 0.00000 0.00000 0.00873 D89 3.14016 0.00000 -0.00000 0.00000 0.00000 3.14016 D90 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D91 0.00385 0.00000 -0.00000 0.00000 0.00000 0.00385 D92 -3.13607 0.00000 -0.00000 0.00000 0.00000 -3.13607 D93 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D94 0.00192 0.00000 0.00000 -0.00000 -0.00000 0.00192 D95 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D96 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D97 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 D98 -3.13546 0.00000 0.00000 0.00000 0.00000 -3.13546 D99 3.13972 -0.00000 -0.00000 0.00000 -0.00000 3.13972 D100 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D101 -3.12360 0.00000 -0.00000 0.00002 0.00002 -3.12358 D102 0.01418 0.00000 -0.00001 0.00002 0.00001 0.01419 D103 -0.00611 0.00000 0.00000 0.00000 0.00000 -0.00611 D104 3.13166 0.00000 0.00000 -0.00000 -0.00000 3.13166 D105 0.00815 0.00000 0.00000 -0.00000 0.00000 0.00815 D106 3.12316 -0.00000 0.00001 -0.00002 -0.00002 3.12315 D107 -3.10889 0.00000 -0.00000 0.00002 0.00002 -3.10888 D108 0.00612 -0.00000 -0.00000 -0.00000 -0.00000 0.00612 D109 -3.14094 -0.00000 -0.00000 -0.00000 -0.00000 -3.14095 D110 0.00122 -0.00000 -0.00000 0.00000 0.00000 0.00123 D111 0.00449 0.00000 -0.00000 0.00000 0.00000 0.00450 D112 -3.13652 0.00000 0.00000 0.00001 0.00001 -3.13652 D113 -3.13699 -0.00000 -0.00000 -0.00000 -0.00000 -3.13699 D114 -0.00044 0.00000 0.00000 -0.00000 -0.00000 -0.00045 D115 0.00403 -0.00000 -0.00000 -0.00000 -0.00000 0.00403 D116 3.14057 -0.00000 0.00000 -0.00001 -0.00000 3.14057 D117 -0.00410 0.00000 0.00000 0.00000 0.00001 -0.00409 D118 3.13193 0.00000 0.00000 -0.00000 -0.00000 3.13193 D119 -3.14058 0.00000 -0.00000 0.00001 0.00000 -3.14057 D120 -0.00455 -0.00000 -0.00000 -0.00000 -0.00000 -0.00455 D121 3.11435 -0.00000 0.00000 -0.00002 -0.00002 3.11433 D122 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D123 -0.02180 -0.00000 0.00000 -0.00001 -0.00001 -0.02182 D124 -3.13714 0.00000 -0.00000 0.00000 0.00000 -3.13714 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-4.871444D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889674 8.119419 6.736377 2 9 0 -1.800390 10.944580 2.998106 3 9 0 2.388480 9.343115 -0.059927 4 8 0 1.183664 8.321221 4.464963 5 7 0 1.090571 11.287172 4.951583 6 7 0 2.380355 11.054734 5.310059 7 7 0 2.211507 12.976300 4.100038 8 7 0 -0.463716 7.306574 6.529703 9 7 0 3.547373 3.961524 12.095949 10 6 0 3.000014 12.099110 4.775771 11 6 0 1.016236 12.424391 4.228597 12 6 0 0.045020 10.325125 5.218317 13 6 0 0.055814 9.132666 4.225707 14 6 0 -1.258616 8.305601 4.409745 15 6 0 -1.273291 7.081876 3.494816 16 6 0 -1.412806 7.884452 5.841378 17 6 0 -2.155796 7.391286 8.101719 18 6 0 -0.861307 7.022428 7.819152 19 6 0 2.796136 4.484033 11.368224 20 6 0 0.074052 6.373921 8.739465 21 6 0 -0.235472 6.215361 10.099916 22 6 0 0.650113 5.596598 10.964097 23 6 0 1.880382 5.120073 10.482556 24 6 0 2.202606 5.275857 9.125847 25 6 0 1.307215 5.895488 8.270116 26 6 0 0.169775 9.633861 2.795864 27 6 0 1.242618 9.248747 1.990482 28 6 0 1.342317 9.732664 0.694815 29 6 0 0.408838 10.600440 0.148569 30 6 0 -0.661894 10.997126 0.942734 31 6 0 -0.758882 10.511888 2.236392 32 1 0 4.067067 12.233429 4.889194 33 1 0 0.080220 12.804403 3.841436 34 1 0 1.025737 7.877935 5.317602 35 1 0 -2.100013 8.956517 4.152028 36 1 0 -2.712281 7.262757 9.018878 37 1 0 -1.176064 6.589319 10.492023 38 1 0 0.401662 5.481568 12.013680 39 1 0 3.152399 4.908106 8.752359 40 1 0 1.554484 6.010469 7.220417 41 1 0 1.994340 8.576057 2.383294 42 1 0 0.522272 10.957534 -0.868338 43 1 0 -1.417950 11.680563 0.573527 44 1 0 -0.908577 10.855478 5.175055 45 1 0 0.182935 9.946827 6.234019 46 1 0 -0.411545 6.443141 3.702115 47 1 0 -2.183099 6.496678 3.646206 48 1 0 -1.232186 7.384600 2.445336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810690 0.000000 3 F 8.691725 5.427974 0.000000 4 O 4.668203 4.235358 4.792753 0.000000 5 N 5.390964 3.505866 5.529843 3.007047 0.000000 6 N 6.198682 4.778691 5.636174 3.101346 1.358703 7 N 7.520745 4.630060 5.525999 4.781149 2.198813 8 N 2.566846 5.243469 7.463629 2.829580 4.555374 9 N 9.351400 12.654343 13.344282 9.100881 10.523449 10 C 7.373624 5.247562 5.599416 4.203352 2.082336 11 C 6.330708 3.411353 5.456076 4.113381 1.349630 12 C 3.972665 2.952727 5.857987 2.424806 1.445635 13 C 4.000754 2.869761 4.883879 1.409869 2.497902 14 C 2.847494 3.041456 5.861375 2.442954 3.834323 15 C 3.767878 3.930018 5.581932 2.917839 5.039298 16 C 1.742805 4.195092 7.169580 2.971017 4.317075 17 C 1.712575 6.228890 9.543194 5.024218 5.969940 18 C 2.547560 6.285510 8.833266 4.137554 5.497347 19 C 8.185260 11.529336 12.424955 8.060962 9.506048 20 C 3.980301 7.574144 9.570892 4.826446 6.286604 21 C 4.688670 8.674686 10.949447 6.180719 7.347584 22 C 6.063690 9.902671 11.772316 7.067319 8.290173 23 C 6.766342 10.173002 11.368210 6.851584 8.321574 24 C 6.302914 9.257840 10.047666 5.660065 7.402501 25 C 4.991203 7.933765 9.079916 4.514270 6.334813 26 C 5.213579 2.374961 3.628047 2.353059 2.868524 27 C 6.393334 3.626438 2.350763 2.643262 3.598112 28 C 7.550680 4.080503 1.347532 4.028816 4.538716 29 C 7.773986 3.622014 2.354426 4.942313 4.899521 30 C 6.841819 2.350210 3.611907 4.792979 4.384761 31 C 5.523951 1.360945 4.067555 3.679542 3.375471 32 H 8.290560 6.297967 5.972048 4.878458 3.123911 33 H 6.256998 2.776120 5.703439 4.658894 2.134297 34 H 4.171532 4.771936 5.737738 0.973877 3.429442 35 H 2.828985 2.318125 6.167382 3.359176 4.031262 36 H 2.444412 7.115972 10.619339 6.085793 6.870261 37 H 4.402561 8.690044 11.473143 6.700243 7.609464 38 H 6.755818 10.769127 12.830860 8.102980 9.168034 39 H 7.133257 9.699514 9.894911 5.822976 7.706460 40 H 4.942925 7.309483 8.050186 3.615192 5.762502 41 H 6.558310 4.515293 2.590956 2.248440 3.842271 42 H 8.804996 4.510468 2.596654 5.985957 5.856885 43 H 7.268316 2.562521 4.511523 5.761670 5.061107 44 H 3.721356 2.354225 6.368898 3.362166 2.057399 45 H 3.610084 3.924312 6.696466 2.602617 2.065180 46 H 4.261194 4.763137 5.513887 2.579499 5.223233 47 H 3.561136 4.511135 6.537351 3.915918 5.947248 48 H 4.658353 3.647173 4.818854 3.285192 5.187152 6 7 8 9 10 6 N 0.000000 7 N 2.277076 0.000000 8 N 4.860553 6.723532 0.000000 9 N 9.885538 12.123750 7.632908 0.000000 10 C 1.326711 1.359346 6.167828 10.959239 0.000000 11 C 2.215026 1.322801 5.803223 11.828863 2.083407 12 C 2.448374 3.601797 3.330195 10.003185 3.474890 13 C 3.205254 4.408665 2.985452 10.043526 4.215527 14 C 4.648699 5.826929 2.474701 10.052177 5.714946 15 C 5.694544 6.874179 3.149038 10.341899 6.713763 16 C 4.972028 6.488053 1.307098 8.894515 6.194501 17 C 6.464587 8.141201 2.311178 7.761654 7.733557 18 C 5.750079 7.663066 1.378947 6.862695 7.067154 19 C 8.946975 11.193164 6.481100 1.169169 10.074294 20 C 6.244186 8.347718 2.458065 5.399037 7.553139 21 C 7.294163 9.364643 3.740222 4.834650 8.569328 22 C 8.046934 10.198689 4.881443 3.514067 9.279013 23 C 7.888277 10.127512 5.089267 2.593092 9.084489 24 C 6.927284 9.195415 4.239463 3.515306 8.131163 25 C 6.044120 8.267115 2.855941 4.836892 7.318534 26 C 3.636856 4.128128 4.445125 11.405050 4.243552 27 C 3.946596 4.391312 5.223805 11.635596 4.355553 28 C 4.911809 4.782490 6.572183 12.967428 5.000222 29 C 5.543847 4.950600 7.233933 14.023748 5.511007 30 C 5.322792 4.705542 6.698781 13.842392 5.414435 31 C 4.426840 4.285990 5.365974 12.596109 4.805935 32 H 2.100344 2.148890 6.891528 10.983251 1.081438 33 H 3.241730 2.153789 6.144003 12.583904 3.145730 34 H 3.453563 5.374183 2.003526 8.224531 4.691446 35 H 5.081068 5.894961 3.324623 10.952114 6.022892 36 H 7.353188 9.004623 3.354691 7.716850 8.603754 37 H 7.709786 9.650214 4.089238 5.638150 8.970672 38 H 8.939460 11.048632 5.844102 3.494682 10.145473 39 H 7.087068 9.360829 4.875361 3.497372 8.218699 40 H 5.456752 7.661021 2.496019 5.651601 6.718437 41 H 3.854711 4.728267 4.984610 10.864690 4.375754 42 H 6.452481 5.622606 8.308592 15.038887 6.268841 43 H 6.103565 5.223808 7.451065 14.731062 6.111664 44 H 3.297726 3.922814 3.824616 10.736893 4.121059 45 H 2.628652 4.224533 2.734324 9.028041 3.833372 46 H 5.625565 7.051306 2.956940 9.606660 6.691895 47 H 6.661035 7.842450 3.453515 10.519670 7.715427 48 H 5.892960 6.772309 4.156764 11.300264 6.750485 11 12 13 14 15 11 C 0.000000 12 C 2.515894 0.000000 13 C 3.428975 1.551564 0.000000 14 C 4.708736 2.536086 1.563852 0.000000 15 C 5.858570 3.902187 2.550777 1.528010 0.000000 16 C 5.395587 2.910386 2.515010 1.500237 2.483937 17 C 7.098944 4.665298 4.790313 3.907886 4.700862 18 C 6.752663 4.300416 4.266974 3.664484 4.344323 19 C 10.825508 8.916746 8.951800 8.914361 9.235777 20 C 7.605513 5.292574 5.290087 4.924821 5.461032 21 C 8.636621 6.387397 6.565200 6.147680 6.742052 22 C 9.597905 7.465862 7.633013 7.344486 7.854660 23 C 9.654627 7.627145 7.653635 7.541879 7.913459 24 C 8.745975 6.739368 6.595079 6.587946 6.859451 25 C 7.684083 5.525242 5.329407 5.224423 5.556079 26 C 3.249043 2.522239 1.519419 2.531638 3.013902 27 C 3.891674 3.607180 2.533418 3.605347 3.645291 28 C 4.454137 4.743001 3.805560 4.754164 4.659195 29 C 4.510251 5.090237 4.347648 5.119015 5.138796 30 C 3.956021 4.385421 3.843075 4.429509 4.713397 31 C 3.282924 3.094029 2.554086 3.137021 3.689611 32 H 3.127367 4.463945 5.113227 6.634802 7.549980 33 H 1.081863 2.836170 3.691871 4.728073 5.890624 34 H 4.675071 2.638258 1.925445 2.495070 3.040030 35 H 4.662942 2.758846 2.164266 1.094558 2.151668 36 H 7.968130 5.605807 5.842380 4.944165 5.711276 37 H 8.836558 6.577178 6.874072 6.320328 7.015195 38 H 10.449307 8.352496 8.608290 8.279584 8.828221 39 H 9.028963 7.175609 6.922885 7.061043 7.207896 40 H 7.097824 4.990305 4.578474 4.591410 4.798367 41 H 4.378528 3.859591 2.731699 3.842054 3.761046 42 H 5.326765 6.138003 5.431116 6.169479 6.105889 43 H 4.453996 5.054855 4.690647 5.111978 5.450025 44 H 2.657475 1.092013 2.190751 2.685162 4.146841 45 H 3.294606 1.092603 2.170792 2.845992 4.222769 46 H 6.171799 4.192508 2.779590 2.164955 1.092502 47 H 6.761117 4.700325 3.506706 2.170222 1.092303 48 H 5.799562 4.238793 2.807917 2.169757 1.093042 16 17 18 19 20 16 C 0.000000 17 C 2.429895 0.000000 18 C 2.226842 1.375356 0.000000 19 C 7.734602 6.606346 5.693527 0.000000 20 C 3.590454 2.532583 1.463705 4.229869 0.000000 21 C 4.723042 3.010521 2.498982 3.714397 1.404199 22 C 5.977639 4.391724 3.769358 2.450823 2.425916 23 C 6.326723 5.207450 4.269607 1.423923 2.805946 24 C 5.537482 4.951722 3.761054 2.451024 2.426062 25 C 4.153705 3.776006 2.485126 3.715826 1.403523 26 C 3.852292 6.212047 5.754662 10.339433 6.779584 27 C 4.872573 7.235094 6.584557 10.632872 7.428252 28 C 6.123210 8.519453 7.934577 11.982629 8.809429 29 C 6.565292 8.951459 8.558813 12.999627 9.580138 30 C 5.852291 8.153826 7.945005 12.769855 9.094209 31 C 4.508543 6.789078 6.584378 11.504936 7.752838 32 H 7.060401 8.514146 7.747777 10.180680 8.068617 33 H 5.516776 7.242349 7.080956 11.543713 8.083429 34 H 2.494169 4.255618 3.248166 7.159813 3.857059 35 H 2.115533 4.248896 4.326996 9.800453 5.695695 36 H 3.488789 1.080452 2.218830 6.601772 2.937985 37 H 4.833417 2.704918 2.725967 4.580210 2.163480 38 H 6.867566 5.048867 4.643641 2.673049 3.409415 39 H 6.178474 5.896308 4.631530 2.673857 3.409545 40 H 3.770726 4.055802 2.686744 4.590862 2.152041 41 H 4.903601 7.164335 6.333801 9.905378 6.995556 42 H 7.629459 10.017589 9.637003 14.028904 10.654590 43 H 6.493129 8.695744 8.631752 13.640896 9.852362 44 H 3.086297 4.703354 4.656797 9.626814 5.809899 45 H 2.637035 3.935576 3.486431 7.939207 4.365177 46 H 2.767010 4.826790 4.181848 8.537948 5.061175 47 H 2.708883 4.544520 4.408744 9.406013 5.572350 48 H 3.437379 5.731297 5.398760 10.210710 6.507210 21 22 23 24 25 21 C 0.000000 22 C 1.383451 0.000000 23 C 2.413071 1.404465 0.000000 24 C 2.788494 2.427400 1.403124 0.000000 25 C 2.414616 2.789024 2.413438 1.384898 0.000000 26 C 8.074624 9.124158 9.076658 7.949421 6.725819 27 C 8.783456 9.706442 9.464038 8.223069 7.119152 28 C 10.164486 11.092536 10.833531 9.575257 8.491781 29 C 10.893731 11.919409 11.789452 10.590577 9.428849 30 C 10.339298 11.459266 11.489610 10.387570 9.143010 31 C 8.976030 10.115245 10.199834 9.146093 7.873102 32 H 9.048790 9.624321 9.309518 8.356629 7.695252 33 H 9.093059 10.149362 10.314747 9.439732 8.297701 34 H 5.217790 6.101517 5.917177 4.760101 3.567445 35 H 6.809392 8.078152 8.404609 7.536489 6.159363 36 H 2.898321 4.226779 5.275037 5.302389 4.311197 37 H 1.085498 2.131495 3.391259 3.873890 3.403667 38 H 2.146365 1.084704 2.159081 3.409588 3.873710 39 H 3.873305 3.409874 2.157901 1.084823 2.147600 40 H 3.396680 3.873541 3.397141 2.142517 1.084541 41 H 8.372049 9.182282 8.806524 7.509775 6.504787 42 H 11.973512 12.990862 12.836013 11.618465 10.476249 43 H 11.046210 12.217015 12.333202 11.281439 10.006552 44 H 6.799854 7.974857 8.297152 7.511350 6.252251 45 H 5.389255 6.443321 6.650485 5.853179 4.671514 46 H 6.404276 7.387837 7.278587 6.132961 4.911282 47 H 6.747056 7.898656 8.071097 7.123993 5.824454 48 H 7.807250 8.905576 8.911402 7.802168 6.526413 26 27 28 29 30 26 C 0.000000 27 C 1.395687 0.000000 28 C 2.408116 1.386676 0.000000 29 C 2.828356 2.432058 1.386652 0.000000 30 C 2.446273 2.789583 2.382686 1.390873 0.000000 31 C 1.395114 2.379495 2.720053 2.393829 1.385068 32 H 5.131146 5.028754 5.592038 6.206675 6.282202 33 H 3.339697 4.173714 4.574898 4.313086 3.495633 34 H 3.189845 3.604981 4.991032 5.874649 5.631777 35 H 2.729453 3.991348 4.940078 5.002450 4.065936 36 H 7.256328 8.305644 9.582810 9.978171 9.130920 37 H 8.385189 9.230318 10.592835 11.206608 10.530054 38 H 10.112539 10.740733 12.127381 12.922220 12.414442 39 H 8.167536 8.259020 9.564350 10.674971 10.612033 40 H 5.884137 6.159215 7.515533 8.508313 8.317956 41 H 2.149000 1.082543 2.147984 3.406750 3.871998 42 H 3.911871 3.407595 2.148541 1.083735 2.164209 43 H 3.413010 3.872997 3.380547 2.164350 1.083983 44 H 2.883703 4.165420 5.138072 5.202518 4.241869 45 H 3.452396 4.429204 5.663287 6.124618 5.460271 46 H 3.367480 3.679316 4.789661 5.530267 5.330632 47 H 4.012607 4.695832 5.622355 5.982681 5.465973 48 H 2.673489 3.131548 3.899462 4.278987 3.953908 31 32 33 34 35 31 C 0.000000 32 H 5.769821 0.000000 33 H 2.921623 4.161581 0.000000 34 H 4.429043 5.329498 5.229069 0.000000 35 H 2.808464 7.022424 4.433522 3.506026 0.000000 36 H 7.770118 9.365971 8.081696 5.296288 5.189405 37 H 9.149646 9.525654 9.188897 5.769150 6.830289 38 H 11.056506 10.477649 10.977833 7.139293 8.952051 39 H 9.442368 8.331928 9.793210 5.013994 8.070967 40 H 7.103164 7.104428 7.729716 2.718034 5.607991 41 H 3.368865 4.894088 4.865073 3.167921 4.476259 42 H 3.388112 6.880600 5.078219 6.928439 6.007039 43 H 2.136654 7.001146 3.766531 6.552696 4.548769 44 H 2.962465 5.170831 2.560189 3.553541 2.464175 45 H 4.145761 4.703571 3.728370 2.414633 3.244574 46 H 4.338627 7.415831 6.381763 2.595036 3.061111 47 H 4.487525 8.574374 6.704336 3.872733 2.512681 48 H 3.169796 7.587204 5.748545 3.686666 2.477265 36 37 38 39 40 36 H 0.000000 37 H 2.232406 0.000000 38 H 4.673127 2.455966 0.000000 39 H 6.325337 4.958679 4.304837 0.000000 40 H 4.796663 4.300508 4.958236 2.472930 0.000000 41 H 8.240632 8.930289 10.239962 7.440427 5.493039 42 H 11.039509 12.289160 13.998112 11.664946 9.537656 43 H 9.618536 11.151494 13.138326 11.560604 9.228568 44 H 5.562011 6.822156 8.795591 8.041136 5.807262 45 H 4.831351 5.590200 7.306905 6.367768 4.283579 46 H 5.850908 6.834377 8.406429 6.368909 4.053508 47 H 5.452753 6.920109 8.816238 7.554065 5.194315 48 H 6.739212 8.086086 9.891622 8.070697 5.696944 41 42 43 44 45 41 H 0.000000 42 H 4.290866 0.000000 43 H 4.955495 2.523135 0.000000 44 H 4.627808 6.211308 4.702582 0.000000 45 H 4.470826 7.181933 6.132686 1.771567 0.000000 46 H 3.475184 6.491594 6.183162 4.678174 4.363458 47 H 4.834228 6.899230 6.074493 4.791756 4.919190 48 H 3.440042 5.179229 4.689720 4.427537 4.787661 46 47 48 46 H 0.000000 47 H 1.773244 0.000000 48 H 1.771804 1.770516 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): 0.2419191 0.0696877 0.0645809 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 3124.6900170455 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-28393.chk" B after Tr= 0.000003 0.000005 -0.000007 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1500. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 1104 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1282. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2605 503. Error on total polarization charges = 0.00904 SCF Done: E(RM06L) = -1795.28692322 A.U. after 4 cycles NFock= 4 Conv=0.65D-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 0.000000054 -0.000000123 0.000002218 2 9 -0.000001804 -0.000000018 0.000001302 3 9 -0.000003625 0.000000753 -0.000000407 4 8 0.000000102 0.000000363 -0.000000608 5 7 -0.000000923 -0.000000218 -0.000001056 6 7 0.000000731 0.000001093 0.000002732 7 7 -0.000001083 0.000000330 0.000000960 8 7 0.000001023 0.000000048 -0.000000418 9 7 0.000003399 -0.000001052 -0.000002000 10 6 -0.000000031 -0.000001381 -0.000004406 11 6 0.000000074 0.000000560 0.000000180 12 6 -0.000000094 0.000001197 0.000000550 13 6 -0.000001268 -0.000001028 0.000000272 14 6 0.000000445 0.000000276 0.000000224 15 6 -0.000001555 -0.000000053 0.000000809 16 6 -0.000000144 -0.000000461 0.000000647 17 6 0.000001323 0.000000381 0.000000928 18 6 0.000001010 -0.000000344 0.000000906 19 6 0.000002639 -0.000000165 -0.000002014 20 6 0.000001525 -0.000000253 -0.000000193 21 6 0.000002307 -0.000000324 0.000000279 22 6 0.000002521 -0.000000518 -0.000000292 23 6 0.000002705 -0.000000885 -0.000000968 24 6 0.000001562 -0.000000274 -0.000001642 25 6 0.000001628 -0.000000503 -0.000000834 26 6 -0.000000901 0.000000403 -0.000000382 27 6 -0.000002560 0.000000015 0.000000239 28 6 -0.000001387 0.000000244 -0.000002095 29 6 -0.000002731 0.000000366 0.000000748 30 6 -0.000002567 0.000000569 0.000001155 31 6 -0.000001317 0.000000748 0.000000266 32 1 -0.000000155 -0.000000192 -0.000001582 33 1 -0.000000664 0.000000309 0.000000526 34 1 -0.000000081 -0.000000125 -0.000000343 35 1 -0.000000779 0.000000658 0.000001273 36 1 0.000001885 -0.000000466 0.000001549 37 1 0.000002607 -0.000000306 0.000000561 38 1 0.000003299 -0.000000673 -0.000000353 39 1 0.000001568 -0.000000543 -0.000001763 40 1 0.000000711 -0.000000199 -0.000000896 41 1 -0.000001493 0.000000080 -0.000000540 42 1 -0.000003087 0.000000514 0.000000020 43 1 -0.000002354 0.000000493 0.000001208 44 1 0.000000405 -0.000000356 0.000001219 45 1 0.000000626 -0.000000194 -0.000000257 46 1 -0.000001154 0.000000219 0.000000186 47 1 -0.000000981 0.000000545 0.000001326 48 1 -0.000001410 0.000000489 0.000000763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004406 RMS 0.000001275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001679 RMS 0.000000341 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 9 10 11 12 15 13 18 17 19 20 21 22 23 24 25 26 27 28 29 30 31 DE= -3.49D-10 DEPred=-4.87D-10 R= 7.17D-01 Trust test= 7.17D-01 RLast= 1.77D-04 DXMaxT set to 1.41D-01 ITU= 0 0 0 0 0 0 0 1 1 0 1 0 -1 -1 0 -1 -1 -1 1 1 ITU= 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00167 0.00309 0.00346 0.00551 0.00763 Eigenvalues --- 0.00770 0.00897 0.01154 0.01322 0.01649 Eigenvalues --- 0.01659 0.01816 0.01896 0.02015 0.02048 Eigenvalues --- 0.02120 0.02131 0.02149 0.02170 0.02175 Eigenvalues --- 0.02189 0.02204 0.02208 0.02218 0.02230 Eigenvalues --- 0.02239 0.02248 0.02258 0.02260 0.02402 Eigenvalues --- 0.02453 0.02617 0.03235 0.03712 0.04520 Eigenvalues --- 0.04783 0.05007 0.05291 0.05555 0.05590 Eigenvalues --- 0.05634 0.05892 0.06245 0.06988 0.07079 Eigenvalues --- 0.07555 0.08405 0.08946 0.09437 0.12640 Eigenvalues --- 0.14852 0.15206 0.15692 0.15986 0.15997 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16009 Eigenvalues --- 0.16033 0.16081 0.16117 0.16475 0.16968 Eigenvalues --- 0.18995 0.20277 0.20624 0.21699 0.21993 Eigenvalues --- 0.22088 0.22812 0.22932 0.23550 0.23724 Eigenvalues --- 0.24252 0.24504 0.24707 0.24925 0.24991 Eigenvalues --- 0.25011 0.25368 0.25528 0.26196 0.26354 Eigenvalues --- 0.28311 0.29526 0.29849 0.30702 0.32037 Eigenvalues --- 0.33599 0.33880 0.34362 0.34491 0.34553 Eigenvalues --- 0.34748 0.34811 0.35196 0.35275 0.35396 Eigenvalues --- 0.35404 0.35433 0.35484 0.35499 0.35541 Eigenvalues --- 0.35731 0.35960 0.36285 0.36943 0.38483 Eigenvalues --- 0.38927 0.39673 0.41465 0.41809 0.42261 Eigenvalues --- 0.42771 0.44174 0.45090 0.45200 0.45819 Eigenvalues --- 0.46568 0.46881 0.46958 0.47208 0.47474 Eigenvalues --- 0.47922 0.48429 0.49574 0.49994 0.50866 Eigenvalues --- 0.51705 0.53085 0.53432 0.54659 0.58431 Eigenvalues --- 0.62123 0.66201 1.22423 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-1.47525727D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67194948D-03 Quartic linear search produced a step of -0.23570. Iteration 1 RMS(Cart)= 0.00002208 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 3.29342 0.00000 -0.00000 0.00000 0.00000 3.29343 R2 3.23630 -0.00000 -0.00000 -0.00000 -0.00000 3.23630 R3 2.57181 0.00000 0.00000 -0.00000 0.00000 2.57181 R4 2.54647 -0.00000 -0.00000 0.00000 -0.00000 2.54646 R5 2.66427 0.00000 0.00000 0.00000 0.00000 2.66427 R6 1.84036 0.00000 0.00000 -0.00000 0.00000 1.84036 R7 2.56758 0.00000 -0.00000 0.00000 0.00000 2.56758 R8 2.55043 0.00000 0.00000 -0.00000 0.00000 2.55043 R9 2.73185 0.00000 -0.00000 0.00000 -0.00000 2.73185 R10 2.50712 0.00000 -0.00000 0.00000 0.00000 2.50712 R11 2.56879 -0.00000 0.00000 -0.00000 -0.00000 2.56879 R12 2.49973 -0.00000 -0.00000 -0.00000 -0.00000 2.49973 R13 2.47006 -0.00000 0.00000 -0.00000 -0.00000 2.47006 R14 2.60583 0.00000 -0.00000 0.00000 0.00000 2.60583 R15 2.20941 0.00000 0.00000 -0.00000 0.00000 2.20941 R16 2.04362 -0.00000 -0.00000 0.00000 -0.00000 2.04362 R17 2.04442 0.00000 -0.00000 0.00000 0.00000 2.04443 R18 2.93203 0.00000 -0.00000 0.00000 0.00000 2.93203 R19 2.06360 -0.00000 -0.00000 -0.00000 -0.00000 2.06360 R20 2.06472 -0.00000 -0.00000 -0.00000 -0.00000 2.06472 R21 2.95525 -0.00000 0.00000 -0.00000 -0.00000 2.95525 R22 2.87129 0.00000 -0.00000 0.00000 -0.00000 2.87129 R23 2.88752 -0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83504 -0.00000 0.00000 -0.00000 -0.00000 2.83504 R25 2.06842 0.00000 0.00000 0.00000 0.00000 2.06842 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06415 -0.00000 -0.00000 -0.00000 -0.00000 2.06415 R28 2.06555 -0.00000 -0.00000 0.00000 0.00000 2.06555 R29 2.59905 -0.00000 0.00000 -0.00000 -0.00000 2.59905 R30 2.04176 0.00000 -0.00000 0.00000 0.00000 2.04176 R31 2.76600 -0.00000 0.00000 -0.00000 -0.00000 2.76600 R32 2.69083 -0.00000 -0.00000 -0.00000 -0.00000 2.69083 R33 2.65355 0.00000 0.00000 -0.00000 -0.00000 2.65355 R34 2.65227 0.00000 0.00000 -0.00000 -0.00000 2.65227 R35 2.61434 -0.00000 -0.00000 0.00000 0.00000 2.61434 R36 2.05129 -0.00000 -0.00000 0.00000 0.00000 2.05129 R37 2.65405 0.00000 0.00000 -0.00000 -0.00000 2.65405 R38 2.04979 -0.00000 -0.00000 0.00000 0.00000 2.04979 R39 2.65152 0.00000 -0.00000 0.00000 0.00000 2.65152 R40 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R41 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R42 2.04949 -0.00000 -0.00000 0.00000 0.00000 2.04949 R43 2.63747 -0.00000 0.00000 -0.00000 -0.00000 2.63747 R44 2.63638 0.00000 -0.00000 0.00000 0.00000 2.63638 R45 2.62044 0.00000 0.00000 0.00000 0.00000 2.62044 R46 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 R47 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R48 2.62837 0.00000 -0.00000 0.00000 0.00000 2.62837 R49 2.04796 0.00000 0.00000 -0.00000 0.00000 2.04796 R50 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R51 2.04843 -0.00000 -0.00000 0.00000 -0.00000 2.04843 A1 1.55976 -0.00000 0.00000 -0.00000 -0.00000 1.55976 A2 1.85545 0.00000 0.00000 -0.00000 0.00000 1.85545 A3 1.91534 -0.00000 0.00000 -0.00000 0.00000 1.91534 A4 2.12238 -0.00000 0.00000 -0.00000 -0.00000 2.12237 A5 2.23922 0.00000 -0.00000 0.00000 0.00000 2.23922 A6 1.77466 -0.00000 -0.00000 -0.00000 -0.00000 1.77466 A7 1.77889 0.00000 -0.00000 0.00000 0.00000 1.77889 A8 1.95430 -0.00000 -0.00000 0.00000 -0.00000 1.95430 A9 2.02332 0.00000 0.00000 0.00000 0.00000 2.02333 A10 2.11342 -0.00000 -0.00000 -0.00000 -0.00000 2.11342 A11 2.14639 -0.00000 -0.00000 0.00000 -0.00000 2.14639 A12 1.93249 0.00000 -0.00000 0.00000 0.00000 1.93249 A13 2.13570 0.00000 -0.00000 0.00000 0.00000 2.13570 A14 2.21485 -0.00000 0.00000 -0.00000 -0.00000 2.21485 A15 1.96968 0.00000 -0.00000 0.00000 0.00000 1.96968 A16 1.87660 -0.00000 0.00000 -0.00000 0.00000 1.87660 A17 1.88667 -0.00000 0.00000 -0.00000 -0.00000 1.88667 A18 1.93263 -0.00000 -0.00000 0.00000 0.00000 1.93263 A19 1.90471 -0.00000 -0.00000 -0.00000 -0.00000 1.90471 A20 1.89147 0.00000 0.00000 -0.00000 -0.00000 1.89147 A21 1.91701 -0.00000 -0.00000 0.00000 -0.00000 1.91701 A22 1.92626 0.00000 0.00000 -0.00000 0.00000 1.92626 A23 1.86455 -0.00000 0.00000 -0.00000 -0.00000 1.86455 A24 1.90215 -0.00000 -0.00000 0.00000 -0.00000 1.90215 A25 1.92734 0.00000 -0.00000 0.00001 0.00000 1.92735 A26 1.92649 -0.00000 -0.00000 -0.00000 -0.00000 1.92648 A27 1.94030 0.00000 0.00000 0.00000 0.00000 1.94030 A28 1.92533 0.00000 0.00000 -0.00000 -0.00000 1.92533 A29 1.87957 -0.00000 0.00000 -0.00000 -0.00000 1.87957 A30 1.92366 -0.00000 -0.00000 0.00000 -0.00000 1.92366 A31 1.90487 0.00000 -0.00000 0.00000 0.00000 1.90487 A32 1.88875 0.00000 -0.00000 0.00000 0.00000 1.88875 A33 1.92521 0.00000 0.00000 0.00000 0.00000 1.92521 A34 1.93272 -0.00000 -0.00000 -0.00000 -0.00000 1.93271 A35 1.93130 -0.00000 0.00000 -0.00000 -0.00000 1.93130 A36 1.89386 0.00000 -0.00000 0.00000 0.00000 1.89386 A37 1.89067 -0.00000 0.00000 -0.00000 -0.00000 1.89067 A38 1.88891 0.00000 -0.00000 0.00000 0.00000 1.88891 A39 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0.00000 0.00000 2.09630 A58 2.09823 -0.00000 0.00000 -0.00000 -0.00000 2.09823 A59 2.08865 0.00000 0.00000 -0.00000 -0.00000 2.08865 A60 2.09285 0.00000 -0.00000 0.00000 0.00000 2.09285 A61 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A62 2.10018 0.00000 -0.00000 0.00000 0.00000 2.10018 A63 2.11058 -0.00000 0.00000 -0.00000 -0.00000 2.11058 A64 2.08042 -0.00000 0.00000 -0.00000 -0.00000 2.08041 A65 2.09218 0.00000 -0.00000 0.00000 0.00000 2.09218 A66 2.10559 -0.00000 0.00000 -0.00000 -0.00000 2.10559 A67 2.13537 0.00000 -0.00000 0.00000 0.00000 2.13537 A68 2.04196 0.00000 -0.00000 0.00000 0.00000 2.04196 A69 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A70 2.08961 -0.00000 -0.00000 -0.00000 -0.00000 2.08961 A71 2.10131 0.00000 -0.00000 0.00000 0.00000 2.10131 A72 2.06948 0.00000 0.00000 -0.00000 0.00000 2.06948 A73 2.07477 0.00000 0.00000 0.00000 0.00000 2.07477 A74 2.13894 -0.00000 -0.00000 -0.00000 -0.00000 2.13894 A75 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 A76 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Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.307817D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889669 8.119436 6.736383 2 9 0 -1.800398 10.944564 2.998097 3 9 0 2.388505 9.343119 -0.059905 4 8 0 1.183670 8.321228 4.464973 5 7 0 1.090555 11.287190 4.951591 6 7 0 2.380344 11.054763 5.310058 7 7 0 2.211474 12.976309 4.100009 8 7 0 -0.463718 7.306571 6.529702 9 7 0 3.547369 3.961500 12.095934 10 6 0 2.999995 12.099125 4.775733 11 6 0 1.016206 12.424401 4.228594 12 6 0 0.045017 10.325129 5.218329 13 6 0 0.055817 9.132670 4.225715 14 6 0 -1.258612 8.305603 4.409747 15 6 0 -1.273283 7.081878 3.494819 16 6 0 -1.412806 7.884452 5.841378 17 6 0 -2.155791 7.391301 8.101724 18 6 0 -0.861306 7.022430 7.819153 19 6 0 2.796131 4.484013 11.368214 20 6 0 0.074051 6.373918 8.739463 21 6 0 -0.235461 6.215378 10.099919 22 6 0 0.650122 5.596609 10.964098 23 6 0 1.880378 5.120058 10.482549 24 6 0 2.202590 5.275823 9.125835 25 6 0 1.307201 5.895459 8.270106 26 6 0 0.169782 9.633863 2.795872 27 6 0 1.242630 9.248750 1.990498 28 6 0 1.342336 9.732665 0.694830 29 6 0 0.408855 10.600435 0.148577 30 6 0 -0.661886 10.997116 0.942734 31 6 0 -0.758878 10.511881 2.236392 32 1 0 4.067048 12.233449 4.889139 33 1 0 0.080185 12.804407 3.841441 34 1 0 1.025740 7.877934 5.317607 35 1 0 -2.100007 8.956520 4.152027 36 1 0 -2.712273 7.262775 9.018886 37 1 0 -1.176042 6.589358 10.492032 38 1 0 0.401680 5.481594 12.013684 39 1 0 3.152373 4.908051 8.752342 40 1 0 1.554460 6.010426 7.220403 41 1 0 1.994353 8.576066 2.383318 42 1 0 0.522293 10.957526 -0.868331 43 1 0 -1.417945 11.680545 0.573520 44 1 0 -0.908586 10.855469 5.175077 45 1 0 0.182946 9.946829 6.234028 46 1 0 -0.411548 6.443133 3.702133 47 1 0 -2.183100 6.496690 3.646194 48 1 0 -1.232156 7.384601 2.445339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810679 0.000000 3 F 8.691723 5.427974 0.000000 4 O 4.668202 4.235359 4.792745 0.000000 5 N 5.390949 3.505872 5.529844 3.007057 0.000000 6 N 6.198676 4.778693 5.636159 3.101356 1.358704 7 N 7.520728 4.630045 5.525965 4.781146 2.198812 8 N 2.566847 5.243466 7.463620 2.829580 4.555384 9 N 9.351400 12.654344 13.344258 9.100873 10.523465 10 C 7.373616 5.247549 5.599364 4.203345 2.082336 11 C 6.330686 3.411349 5.456073 4.113386 1.349630 12 C 3.972651 2.952742 5.857988 2.424808 1.445634 13 C 4.000748 2.869763 4.883877 1.409870 2.497906 14 C 2.847497 3.041447 5.861373 2.442956 3.834324 15 C 3.767887 3.930003 5.581932 2.917842 5.039302 16 C 1.742807 4.195087 7.169576 2.971019 4.317078 17 C 1.712575 6.228883 9.543186 5.024214 5.969929 18 C 2.547561 6.285507 8.833256 4.137551 5.497349 19 C 8.185260 11.529338 12.424933 8.060955 9.506064 20 C 3.980301 7.574143 9.570879 4.826441 6.286612 21 C 4.688670 8.674681 10.949429 6.180709 7.347576 22 C 6.063691 9.902668 11.772296 7.067309 8.290171 23 C 6.766342 10.173003 11.368191 6.851578 8.321588 24 C 6.302913 9.257845 10.047650 5.660065 7.402531 25 C 4.991202 7.933769 9.079904 4.514272 6.334843 26 C 5.213574 2.374961 3.628047 2.353057 2.868525 27 C 6.393330 3.626439 2.350763 2.643255 3.598115 28 C 7.550678 4.080504 1.347531 4.028810 4.538718 29 C 7.773983 3.622015 2.354426 4.942307 4.899520 30 C 6.841815 2.350210 3.611907 4.792975 4.384760 31 C 5.523946 1.360945 4.067556 3.679541 3.375472 32 H 8.290556 6.297951 5.971980 4.878448 3.123911 33 H 6.256970 2.776119 5.703451 4.658901 2.134298 34 H 4.171531 4.771938 5.737729 0.973877 3.429460 35 H 2.828988 2.318110 6.167379 3.359176 4.031254 36 H 2.444413 7.115966 10.619332 6.085788 6.870248 37 H 4.402562 8.690034 11.473124 6.700228 7.609440 38 H 6.755819 10.769122 12.830838 8.102967 9.168023 39 H 7.133257 9.699523 9.894898 5.822981 7.706504 40 H 4.942923 7.309491 8.050178 3.615203 5.762548 41 H 6.558304 4.515293 2.590959 2.248429 3.842274 42 H 8.804994 4.510469 2.596653 5.985951 5.856884 43 H 7.268312 2.562521 4.511523 5.761667 5.061107 44 H 3.721323 2.354253 6.368912 3.362166 2.057400 45 H 3.610081 3.924331 6.696458 2.602610 2.065180 46 H 4.261191 4.763134 5.513904 2.579513 5.223250 47 H 3.561153 4.511105 6.537346 3.915926 5.947248 48 H 4.658368 3.647160 4.818841 3.285179 5.187146 6 7 8 9 10 6 N 0.000000 7 N 2.277076 0.000000 8 N 4.860573 6.723541 0.000000 9 N 9.885567 12.123788 7.632906 0.000000 10 C 1.326711 1.359345 6.167843 10.959284 0.000000 11 C 2.215027 1.322801 5.803229 11.828885 2.083406 12 C 2.448373 3.601795 3.330196 10.003185 3.474887 13 C 3.205256 4.408653 2.985450 10.043520 4.215513 14 C 4.648703 5.826914 2.474698 10.052172 5.714935 15 C 5.694550 6.874162 3.149031 10.341887 6.713748 16 C 4.972038 6.488049 1.307098 8.894513 6.194504 17 C 6.464587 8.141194 2.311178 7.761655 7.733560 18 C 5.750092 7.663073 1.378947 6.862694 7.067169 19 C 8.947004 11.193200 6.481099 1.169169 10.074338 20 C 6.244206 8.347735 2.458064 5.399037 7.553165 21 C 7.294166 9.364647 3.740221 4.834651 8.569341 22 C 8.046942 10.198701 4.881442 3.514068 9.279034 23 C 7.888305 10.127543 5.089266 2.593092 9.084529 24 C 6.927330 9.195461 4.239462 3.515305 8.131217 25 C 6.044165 8.267155 2.855940 4.836891 7.318583 26 C 3.636850 4.128102 4.445121 11.405041 4.243521 27 C 3.946588 4.391286 5.223797 11.635578 4.355514 28 C 4.911796 4.782455 6.572176 12.967409 5.000174 29 C 5.543832 4.950559 7.233926 14.023733 5.510957 30 C 5.322781 4.705506 6.698776 13.842384 5.414395 31 C 4.426834 4.285961 5.365971 12.596104 4.805905 32 H 2.100344 2.148889 6.891547 10.983310 1.081438 33 H 3.241732 2.153788 6.144004 12.583920 3.145729 34 H 3.453585 5.374192 2.003526 8.224524 4.691456 35 H 5.081064 5.894937 3.324622 10.952112 6.022872 36 H 7.353185 9.004616 3.354691 7.716850 8.603757 37 H 7.709772 9.650201 4.089237 5.638152 8.970668 38 H 8.939459 11.048636 5.844101 3.494683 10.145486 39 H 7.087130 9.360891 4.875360 3.497370 8.218770 40 H 5.456816 7.661075 2.496017 5.651600 6.718500 41 H 3.854702 4.728246 4.984599 10.864667 4.375718 42 H 6.452464 5.622563 8.308585 15.038871 6.268788 43 H 6.103556 5.223774 7.451061 14.731057 6.111628 44 H 3.297727 3.922819 3.824604 10.736881 4.121063 45 H 2.628650 4.224537 2.734330 9.028037 3.833375 46 H 5.625586 7.051308 2.956923 9.606635 6.691897 47 H 6.661043 7.842429 3.453519 10.519675 7.715413 48 H 5.892950 6.772276 4.156754 11.300242 6.750449 11 12 13 14 15 11 C 0.000000 12 C 2.515895 0.000000 13 C 3.428972 1.551566 0.000000 14 C 4.708727 2.536087 1.563851 0.000000 15 C 5.858561 3.902189 2.550777 1.528010 0.000000 16 C 5.395582 2.910385 2.515009 1.500237 2.483935 17 C 7.098929 4.665284 4.790305 3.907886 4.700866 18 C 6.752663 4.300410 4.266969 3.664482 4.344321 19 C 10.825528 8.916745 8.951794 8.914356 9.235766 20 C 7.605520 5.292570 5.290082 4.924818 5.461026 21 C 8.636614 6.387382 6.565189 6.147677 6.742051 22 C 9.597904 7.465850 7.633002 7.344482 7.854657 23 C 9.654645 7.627144 7.653630 7.541875 7.913450 24 C 8.746007 6.739378 6.595080 6.587941 6.859436 25 C 7.684112 5.525253 5.329408 5.224419 5.556064 26 C 3.249036 2.522244 1.519419 2.531635 3.013900 27 C 3.891671 3.607182 2.533415 3.605344 3.645289 28 C 4.454133 4.743004 3.805558 4.754161 4.659192 29 C 4.510241 5.090241 4.347646 5.119011 5.138791 30 C 3.956009 4.385429 3.843074 4.429504 4.713389 31 C 3.282914 3.094038 2.554086 3.137016 3.689603 32 H 3.127366 4.463943 5.113212 6.634790 7.549963 33 H 1.081863 2.836173 3.691871 4.728064 5.890617 34 H 4.675083 2.638264 1.925445 2.495069 3.040027 35 H 4.662922 2.758844 2.164264 1.094559 2.151669 36 H 7.968113 5.605791 5.842373 4.944166 5.711281 37 H 8.836534 6.577151 6.874056 6.320324 7.015199 38 H 10.449298 8.352478 8.608277 8.279580 8.828221 39 H 9.029010 7.175628 6.922890 7.061039 7.207877 40 H 7.097867 4.990329 4.578482 4.591405 4.798346 41 H 4.378527 3.859588 2.731694 3.842050 3.761047 42 H 5.326755 6.138008 5.431114 6.169475 6.105884 43 H 4.453985 5.054865 4.690647 5.111973 5.450014 44 H 2.657480 1.092012 2.190753 2.685156 4.146838 45 H 3.294609 1.092603 2.170792 2.845999 4.222773 46 H 6.171808 4.192516 2.779600 2.164954 1.092502 47 H 6.761102 4.700325 3.506706 2.170221 1.092303 48 H 5.799544 4.238791 2.807910 2.169756 1.093042 16 17 18 19 20 16 C 0.000000 17 C 2.429894 0.000000 18 C 2.226842 1.375356 0.000000 19 C 7.734601 6.606346 5.693526 0.000000 20 C 3.590453 2.532583 1.463705 4.229869 0.000000 21 C 4.723041 3.010522 2.498982 3.714397 1.404199 22 C 5.977638 4.391725 3.769358 2.450823 2.425916 23 C 6.326722 5.207450 4.269606 1.423923 2.805946 24 C 5.537480 4.951720 3.761052 2.451024 2.426061 25 C 4.153703 3.776004 2.485125 3.715826 1.403523 26 C 3.852289 6.212040 5.754657 10.339425 6.779578 27 C 4.872569 7.235086 6.584548 10.632857 7.428241 28 C 6.123207 8.519446 7.934569 11.982612 8.809418 29 C 6.565288 8.951453 8.558806 12.999614 9.580129 30 C 5.852288 8.153821 7.945000 12.769848 9.094204 31 C 4.508539 6.789072 6.584373 11.504931 7.752834 32 H 7.060406 8.514155 7.747798 10.180737 8.068651 33 H 5.516768 7.242328 7.080950 11.543727 8.083430 34 H 2.494170 4.255615 3.248163 7.159807 3.857055 35 H 2.115534 4.248898 4.326996 9.800451 5.695694 36 H 3.488789 1.080452 2.218829 6.601771 2.937983 37 H 4.833416 2.704920 2.725967 4.580211 2.163480 38 H 6.867565 5.048868 4.643641 2.673050 3.409415 39 H 6.178473 5.896307 4.631529 2.673856 3.409545 40 H 3.770723 4.055799 2.686742 4.590862 2.152041 41 H 4.903595 7.164323 6.333788 9.905356 6.995540 42 H 7.629455 10.017583 9.636996 14.028889 10.654580 43 H 6.493126 8.695740 8.631748 13.640892 9.852358 44 H 3.086282 4.703323 4.656776 9.626803 5.809882 45 H 2.637043 3.935569 3.486429 7.939204 4.365175 46 H 2.767000 4.826780 4.181832 8.537925 5.061155 47 H 2.708887 4.544537 4.408755 9.406019 5.572359 48 H 3.437378 5.731303 5.398756 10.210690 6.507200 21 22 23 24 25 21 C 0.000000 22 C 1.383451 0.000000 23 C 2.413071 1.404465 0.000000 24 C 2.788494 2.427400 1.403124 0.000000 25 C 2.414616 2.789024 2.413438 1.384898 0.000000 26 C 8.074613 9.124147 9.076650 7.949418 6.725817 27 C 8.783440 9.706425 9.464024 8.223060 7.119143 28 C 10.164470 11.092519 10.833517 9.575246 8.491772 29 C 10.893718 11.919395 11.789440 10.590569 9.428842 30 C 10.339289 11.459257 11.489603 10.387567 9.143007 31 C 8.976021 10.115237 10.199830 9.146093 7.873102 32 H 9.048812 9.624352 9.309570 8.356695 7.695310 33 H 9.093046 10.149356 10.314758 9.439756 8.297722 34 H 5.217780 6.101507 5.917171 4.760101 3.567447 35 H 6.809392 8.078151 8.404607 7.536487 6.159361 36 H 2.898322 4.226779 5.275035 5.302386 4.311194 37 H 1.085498 2.131495 3.391259 3.873890 3.403667 38 H 2.146365 1.084704 2.159081 3.409588 3.873710 39 H 3.873305 3.409873 2.157901 1.084823 2.147600 40 H 3.396680 3.873541 3.397142 2.142518 1.084541 41 H 8.372028 9.182260 8.806504 7.509760 6.504775 42 H 11.973498 12.990848 12.836000 11.618455 10.476241 43 H 11.046203 12.217008 12.333199 11.281437 10.006551 44 H 6.799825 7.974832 8.297140 7.511349 6.252249 45 H 5.389240 6.443309 6.650483 5.853188 4.671526 46 H 6.404260 7.387820 7.278565 6.132934 4.911255 47 H 6.747073 7.898671 8.071104 7.123991 5.824452 48 H 7.807245 8.905567 8.911384 7.802144 6.526391 26 27 28 29 30 26 C 0.000000 27 C 1.395687 0.000000 28 C 2.408116 1.386676 0.000000 29 C 2.828355 2.432058 1.386652 0.000000 30 C 2.446272 2.789583 2.382687 1.390873 0.000000 31 C 1.395114 2.379496 2.720054 2.393829 1.385067 32 H 5.131111 5.028706 5.591977 6.206613 6.282153 33 H 3.339700 4.173723 4.574909 4.313093 3.495636 34 H 3.189843 3.604973 4.991025 5.874643 5.631775 35 H 2.729449 3.991344 4.940074 5.002445 4.065929 36 H 7.256322 8.305636 9.582803 9.978166 9.130915 37 H 8.385174 9.230299 10.592817 11.206592 10.530042 38 H 10.112526 10.740713 12.127362 12.922204 12.414431 39 H 8.167538 8.259014 9.564342 10.674966 10.612033 40 H 5.884141 6.159212 7.515529 8.508309 8.317956 41 H 2.148999 1.082543 2.147986 3.406750 3.871999 42 H 3.911870 3.407595 2.148540 1.083735 2.164210 43 H 3.413009 3.872998 3.380547 2.164350 1.083983 44 H 2.883716 4.165431 5.138088 5.202538 4.241892 45 H 3.452396 4.429197 5.663282 6.124619 5.460278 46 H 3.367493 3.679332 4.789676 5.530278 5.330638 47 H 4.012599 4.695827 5.622347 5.982665 5.465951 48 H 2.673477 3.131533 3.899448 4.278975 3.953896 31 32 33 34 35 31 C 0.000000 32 H 5.769786 0.000000 33 H 2.921623 4.161580 0.000000 34 H 4.429043 5.329508 5.229080 0.000000 35 H 2.808457 7.022405 4.433501 3.506026 0.000000 36 H 7.770113 9.365981 8.081673 5.296284 5.189408 37 H 9.149634 9.525659 9.188868 5.769138 6.830288 38 H 11.056497 10.477672 10.977819 7.139282 8.952050 39 H 9.442372 8.332011 9.793249 5.013998 8.070966 40 H 7.103168 7.104499 7.729751 2.718045 5.607989 41 H 3.368866 4.894042 4.865083 3.167909 4.476255 42 H 3.388112 6.880532 5.078226 6.928432 6.007035 43 H 2.136654 7.001101 3.766533 6.552695 4.548762 44 H 2.962487 5.170834 2.560197 3.553540 2.464168 45 H 4.145770 4.703574 3.728376 2.414633 3.244582 46 H 4.338634 7.415832 6.381772 2.595035 3.061112 47 H 4.487506 8.574361 6.704317 3.872739 2.512674 48 H 3.169784 7.587163 5.748533 3.686650 2.477272 36 37 38 39 40 36 H 0.000000 37 H 2.232411 0.000000 38 H 4.673128 2.455967 0.000000 39 H 6.325334 4.958678 4.304837 0.000000 40 H 4.796658 4.300507 4.958236 2.472931 0.000000 41 H 8.240620 8.930266 10.239937 7.440416 5.493032 42 H 11.039504 12.289145 13.998096 11.664939 9.537651 43 H 9.618533 11.151484 13.138318 11.560606 9.228570 44 H 5.561979 6.822115 8.795560 8.041144 5.807272 45 H 4.831343 5.590175 7.306886 6.367784 4.283603 46 H 5.850898 6.834366 8.406414 6.368879 4.053474 47 H 5.452772 6.920133 8.816257 7.554057 5.194302 48 H 6.739221 8.086088 9.891617 8.070667 5.696913 41 42 43 44 45 41 H 0.000000 42 H 4.290867 0.000000 43 H 4.955496 2.523135 0.000000 44 H 4.627813 6.211329 4.702608 0.000000 45 H 4.470811 7.181933 6.132697 1.771566 0.000000 46 H 3.475203 6.491605 6.183165 4.678175 4.363462 47 H 4.834229 6.899213 6.074466 4.791745 4.919198 48 H 3.440029 5.179217 4.689708 4.427538 4.787660 46 47 48 46 H 0.000000 47 H 1.773243 0.000000 48 H 1.771804 1.770518 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): 0.2419195 0.0696877 0.0645810 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 3124.6910383889 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-28393.chk" B after Tr= 0.000015 0.000006 -0.000007 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 31. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 3432 3357. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 31. Iteration 1 A^-1*A deviation from orthogonality is 3.12D-15 for 1275 225. Error on total polarization charges = 0.00904 SCF Done: E(RM06L) = -1795.28692322 A.U. after 4 cycles NFock= 4 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 0.000000482 -0.000000340 0.000001907 2 9 -0.000001241 0.000000270 0.000001563 3 9 -0.000003359 0.000000619 -0.000000646 4 8 -0.000000223 0.000000225 -0.000000076 5 7 -0.000000835 -0.000000092 0.000000013 6 7 0.000000472 -0.000000079 -0.000000605 7 7 -0.000000539 0.000000027 -0.000000243 8 7 0.000000927 -0.000000427 0.000000073 9 7 0.000003343 -0.000001060 -0.000001968 10 6 0.000000011 -0.000000011 -0.000001314 11 6 -0.000000290 0.000000019 -0.000000336 12 6 -0.000000196 0.000000889 0.000000532 13 6 -0.000000579 -0.000000677 0.000000136 14 6 -0.000000191 0.000000405 0.000000461 15 6 -0.000001347 0.000000114 0.000000725 16 6 -0.000000333 0.000000335 0.000000713 17 6 0.000001423 0.000000164 0.000001134 18 6 0.000000876 -0.000000129 0.000000740 19 6 0.000002804 -0.000000229 -0.000001994 20 6 0.000001531 -0.000000194 0.000000013 21 6 0.000002250 -0.000000336 0.000000321 22 6 0.000002464 -0.000000536 -0.000000255 23 6 0.000002528 -0.000000740 -0.000001112 24 6 0.000001883 -0.000000433 -0.000001581 25 6 0.000001583 -0.000000565 -0.000000840 26 6 -0.000001400 0.000000701 -0.000000018 27 6 -0.000001924 0.000000308 -0.000000246 28 6 -0.000001639 0.000000222 -0.000001323 29 6 -0.000003012 0.000000471 0.000000563 30 6 -0.000002393 0.000000578 0.000000856 31 6 -0.000001350 0.000000350 0.000000430 32 1 -0.000000114 -0.000000166 -0.000001599 33 1 -0.000000660 0.000000126 0.000000633 34 1 -0.000000116 -0.000000037 -0.000000321 35 1 -0.000000686 0.000000269 0.000001381 36 1 0.000001869 -0.000000368 0.000001465 37 1 0.000002606 -0.000000337 0.000000556 38 1 0.000003261 -0.000000638 -0.000000349 39 1 0.000001573 -0.000000505 -0.000001833 40 1 0.000000791 -0.000000226 -0.000000911 41 1 -0.000001639 0.000000281 -0.000000883 42 1 -0.000003152 0.000000580 0.000000046 43 1 -0.000002320 0.000000544 0.000001171 44 1 0.000000032 -0.000000116 0.000000891 45 1 0.000000487 -0.000000274 -0.000000043 46 1 -0.000001062 0.000000201 0.000000184 47 1 -0.000001010 0.000000430 0.000001230 48 1 -0.000001586 0.000000387 0.000000761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003359 RMS 0.000001153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000637 RMS 0.000000147 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 9 10 11 12 15 13 18 17 19 20 21 22 23 24 25 26 27 28 29 30 32 DE= -1.06D-10 DEPred=-1.31D-10 R= 8.14D-01 Trust test= 8.14D-01 RLast= 1.10D-04 DXMaxT set to 1.41D-01 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 -1 0 -1 -1 -1 1 ITU= 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00170 0.00308 0.00345 0.00538 0.00748 Eigenvalues --- 0.00798 0.00894 0.01077 0.01327 0.01645 Eigenvalues --- 0.01661 0.01818 0.01896 0.02015 0.02047 Eigenvalues --- 0.02120 0.02131 0.02139 0.02174 0.02179 Eigenvalues --- 0.02188 0.02208 0.02210 0.02218 0.02230 Eigenvalues --- 0.02239 0.02249 0.02258 0.02261 0.02415 Eigenvalues --- 0.02453 0.02616 0.03239 0.03746 0.04529 Eigenvalues --- 0.04788 0.04914 0.05228 0.05556 0.05570 Eigenvalues --- 0.05639 0.05904 0.06265 0.06945 0.07041 Eigenvalues --- 0.07921 0.08404 0.09017 0.09611 0.12636 Eigenvalues --- 0.15034 0.15181 0.15647 0.15986 0.15997 Eigenvalues --- 0.16001 0.16002 0.16002 0.16006 0.16011 Eigenvalues --- 0.16029 0.16065 0.16142 0.16474 0.16979 Eigenvalues --- 0.19101 0.20179 0.20720 0.21668 0.22033 Eigenvalues --- 0.22142 0.22832 0.22974 0.23553 0.23759 Eigenvalues --- 0.24194 0.24561 0.24740 0.24940 0.24988 Eigenvalues --- 0.25012 0.25398 0.25549 0.26346 0.26641 Eigenvalues --- 0.28324 0.29525 0.29779 0.30621 0.31620 Eigenvalues --- 0.33576 0.33930 0.34380 0.34494 0.34554 Eigenvalues --- 0.34739 0.34799 0.35162 0.35285 0.35382 Eigenvalues --- 0.35401 0.35433 0.35477 0.35506 0.35534 Eigenvalues --- 0.35739 0.35951 0.36258 0.37043 0.38472 Eigenvalues --- 0.39015 0.39770 0.41466 0.41808 0.42271 Eigenvalues --- 0.42952 0.44161 0.45129 0.45198 0.45781 Eigenvalues --- 0.46624 0.46943 0.47005 0.47160 0.47506 Eigenvalues --- 0.47899 0.48656 0.49637 0.50258 0.50969 Eigenvalues --- 0.51620 0.53111 0.53550 0.54735 0.58452 Eigenvalues --- 0.62276 0.66164 1.22545 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-2.29930805D-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= 1.70200267D-03 Quartic linear search produced a step of 1.08885. Iteration 1 RMS(Cart)= 0.00011849 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29343 0.00000 0.00000 0.00000 0.00000 3.29343 R2 3.23630 -0.00000 -0.00000 -0.00000 -0.00000 3.23630 R3 2.57181 0.00000 0.00000 -0.00000 -0.00000 2.57181 R4 2.54646 -0.00000 -0.00000 0.00000 0.00000 2.54647 R5 2.66427 0.00000 0.00000 -0.00000 0.00000 2.66427 R6 1.84036 0.00000 0.00000 -0.00000 0.00000 1.84036 R7 2.56758 0.00000 0.00000 0.00000 0.00000 2.56758 R8 2.55043 -0.00000 0.00000 -0.00000 0.00000 2.55043 R9 2.73185 -0.00000 -0.00000 -0.00000 -0.00000 2.73185 R10 2.50712 0.00000 0.00000 -0.00000 -0.00000 2.50712 R11 2.56879 -0.00000 -0.00000 0.00000 -0.00000 2.56879 R12 2.49973 0.00000 -0.00000 0.00000 0.00000 2.49973 R13 2.47006 0.00000 -0.00000 0.00000 -0.00000 2.47006 R14 2.60583 0.00000 0.00000 0.00000 0.00000 2.60583 R15 2.20941 0.00000 0.00000 0.00000 0.00000 2.20941 R16 2.04362 -0.00000 -0.00000 0.00000 0.00000 2.04362 R17 2.04443 -0.00000 0.00000 -0.00000 -0.00000 2.04442 R18 2.93203 0.00000 0.00000 -0.00000 0.00000 2.93204 R19 2.06360 -0.00000 -0.00000 0.00000 0.00000 2.06360 R20 2.06472 -0.00000 -0.00000 0.00000 0.00000 2.06472 R21 2.95525 0.00000 -0.00000 0.00001 0.00000 2.95526 R22 2.87129 0.00000 -0.00000 0.00000 0.00000 2.87129 R23 2.88752 -0.00000 -0.00000 -0.00000 -0.00000 2.88752 R24 2.83504 0.00000 -0.00000 -0.00000 -0.00000 2.83504 R25 2.06842 0.00000 0.00000 -0.00000 -0.00000 2.06842 R26 2.06453 -0.00000 -0.00000 -0.00000 -0.00000 2.06453 R27 2.06415 -0.00000 -0.00000 -0.00000 -0.00000 2.06415 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59905 -0.00000 -0.00000 -0.00000 -0.00000 2.59904 R30 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R31 2.76600 -0.00000 -0.00000 0.00000 -0.00000 2.76600 R32 2.69083 -0.00000 -0.00000 -0.00000 -0.00000 2.69082 R33 2.65355 0.00000 -0.00000 -0.00000 -0.00000 2.65355 R34 2.65227 0.00000 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1.85545 -0.00000 0.00000 0.00000 0.00000 1.85546 A3 1.91534 -0.00000 0.00000 -0.00000 -0.00000 1.91534 A4 2.12237 0.00000 -0.00000 -0.00001 -0.00001 2.12237 A5 2.23922 0.00000 0.00000 0.00000 0.00000 2.23923 A6 1.77466 0.00000 -0.00000 0.00000 0.00000 1.77466 A7 1.77889 0.00000 0.00000 -0.00000 0.00000 1.77889 A8 1.95430 -0.00000 -0.00000 0.00000 -0.00000 1.95430 A9 2.02333 -0.00000 0.00000 -0.00000 0.00000 2.02333 A10 2.11342 0.00000 -0.00000 0.00000 -0.00000 2.11342 A11 2.14639 0.00000 -0.00000 0.00000 0.00000 2.14639 A12 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A13 2.13570 -0.00000 0.00000 -0.00000 0.00000 2.13570 A14 2.21485 0.00000 -0.00000 -0.00000 -0.00000 2.21485 A15 1.96968 -0.00000 0.00000 -0.00000 0.00000 1.96968 A16 1.87660 0.00000 0.00000 0.00001 0.00001 1.87661 A17 1.88667 0.00000 -0.00000 -0.00000 -0.00000 1.88666 A18 1.93263 -0.00000 0.00000 0.00000 0.00000 1.93263 A19 1.90471 -0.00000 -0.00000 -0.00001 -0.00001 1.90470 A20 1.89147 0.00000 -0.00000 0.00000 0.00000 1.89148 A21 1.91701 -0.00000 -0.00000 -0.00001 -0.00001 1.91700 A22 1.92626 0.00000 0.00000 -0.00000 0.00000 1.92626 A23 1.86455 0.00000 -0.00000 0.00001 0.00001 1.86455 A24 1.90215 -0.00000 -0.00000 -0.00000 -0.00000 1.90215 A25 1.92735 0.00000 0.00000 -0.00000 0.00000 1.92735 A26 1.92648 -0.00000 -0.00000 0.00000 0.00000 1.92648 A27 1.94030 0.00000 0.00000 -0.00000 0.00000 1.94031 A28 1.92533 0.00000 -0.00000 -0.00001 -0.00001 1.92532 A29 1.87957 -0.00000 -0.00000 0.00000 0.00000 1.87957 A30 1.92366 -0.00000 -0.00000 0.00000 0.00000 1.92366 A31 1.90487 -0.00000 0.00000 0.00000 0.00000 1.90487 A32 1.88875 0.00000 0.00000 -0.00000 0.00000 1.88875 A33 1.92521 0.00000 0.00000 0.00000 0.00000 1.92521 A34 1.93271 -0.00000 -0.00000 -0.00000 -0.00000 1.93271 A35 1.93130 -0.00000 -0.00000 -0.00000 -0.00000 1.93130 A36 1.89386 0.00000 0.00000 -0.00000 -0.00000 1.89386 A37 1.89067 -0.00000 -0.00000 -0.00000 -0.00000 1.89067 A38 1.88891 0.00000 0.00000 0.00000 0.00000 1.88891 A39 1.98721 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0.00000 2.09630 A58 2.09823 -0.00000 -0.00000 -0.00000 -0.00000 2.09823 A59 2.08865 0.00000 -0.00000 0.00000 0.00000 2.08865 A60 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A61 2.09015 0.00000 -0.00000 -0.00000 -0.00000 2.09015 A62 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A63 2.11058 -0.00000 -0.00000 -0.00000 -0.00000 2.11057 A64 2.08041 0.00000 -0.00000 -0.00000 -0.00000 2.08041 A65 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 A66 2.10559 0.00000 -0.00000 0.00001 0.00000 2.10559 A67 2.13537 -0.00000 0.00000 -0.00001 -0.00001 2.13536 A68 2.04196 -0.00000 0.00000 -0.00000 0.00000 2.04196 A69 2.09226 0.00000 -0.00000 -0.00000 -0.00000 2.09226 A70 2.08961 -0.00000 -0.00000 0.00000 0.00000 2.08961 A71 2.10131 -0.00000 0.00000 -0.00000 0.00000 2.10131 A72 2.06948 0.00000 0.00000 -0.00000 -0.00000 2.06948 A73 2.07477 0.00000 0.00000 -0.00000 0.00000 2.07477 A74 2.13894 -0.00000 -0.00000 0.00000 0.00000 2.13894 A75 2.06212 0.00000 0.00000 -0.00000 0.00000 2.06212 A76 2.10062 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3.14136 D28 0.00853 0.00000 -0.00000 0.00000 0.00000 0.00854 D29 -3.14039 0.00000 -0.00000 0.00000 0.00000 -3.14039 D30 1.22227 -0.00000 0.00001 0.00003 0.00004 1.22231 D31 -2.94868 0.00000 0.00002 0.00002 0.00004 -2.94864 D32 -0.82971 -0.00000 0.00001 0.00002 0.00004 -0.82967 D33 -2.95626 0.00000 0.00002 0.00004 0.00006 -2.95621 D34 -0.84403 0.00000 0.00002 0.00003 0.00005 -0.84397 D35 1.27494 -0.00000 0.00002 0.00003 0.00005 1.27499 D36 -0.87563 -0.00000 0.00001 0.00004 0.00005 -0.87557 D37 1.23661 0.00000 0.00002 0.00003 0.00005 1.23666 D38 -2.92761 -0.00000 0.00002 0.00003 0.00005 -2.92756 D39 -0.99320 -0.00000 0.00000 0.00001 0.00001 -0.99319 D40 1.14630 -0.00000 0.00000 0.00001 0.00001 1.14631 D41 -3.07909 -0.00000 0.00000 0.00001 0.00001 -3.07909 D42 -3.09977 0.00000 0.00000 0.00002 0.00002 -3.09975 D43 -0.96027 -0.00000 0.00000 0.00002 0.00002 -0.96025 D44 1.09752 -0.00000 0.00000 0.00002 0.00002 1.09754 D45 1.06392 0.00000 -0.00000 0.00002 0.00002 1.06394 D46 -3.07977 0.00000 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0.00425 D101 -3.12358 -0.00000 0.00000 -0.00000 -0.00000 -3.12359 D102 0.01418 -0.00000 -0.00000 -0.00000 -0.00000 0.01418 D103 -0.00610 -0.00000 0.00000 -0.00000 -0.00000 -0.00610 D104 3.13166 -0.00000 0.00000 -0.00000 0.00000 3.13166 D105 0.00815 0.00000 -0.00001 0.00001 0.00001 0.00815 D106 3.12315 0.00000 -0.00000 0.00000 0.00000 3.12315 D107 -3.10889 -0.00000 -0.00001 0.00001 0.00000 -3.10889 D108 0.00611 0.00000 -0.00000 0.00000 -0.00000 0.00611 D109 -3.14095 0.00000 -0.00000 0.00000 0.00000 -3.14095 D110 0.00122 0.00000 -0.00000 0.00000 0.00000 0.00123 D111 0.00450 -0.00000 0.00000 0.00000 0.00000 0.00450 D112 -3.13652 -0.00000 0.00000 -0.00000 0.00000 -3.13652 D113 -3.13699 0.00000 -0.00000 -0.00000 -0.00000 -3.13699 D114 -0.00044 0.00000 0.00000 -0.00000 -0.00000 -0.00045 D115 0.00402 0.00000 -0.00000 0.00000 -0.00000 0.00402 D116 3.14057 0.00000 0.00000 -0.00000 -0.00000 3.14057 D117 -0.00409 -0.00000 0.00000 -0.00000 -0.00000 -0.00409 D118 3.13194 -0.00000 0.00000 -0.00000 0.00000 3.13194 D119 -3.14057 -0.00000 -0.00000 -0.00000 -0.00000 -3.14058 D120 -0.00455 0.00000 0.00000 -0.00000 0.00000 -0.00455 D121 3.11434 0.00000 0.00001 -0.00001 -0.00000 3.11433 D122 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D123 -0.02181 0.00000 0.00000 -0.00001 -0.00000 -0.02182 D124 -3.13714 -0.00000 -0.00000 0.00000 0.00000 -3.13714 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000653 0.000006 NO RMS Displacement 0.000118 0.000004 NO Predicted change in Energy=-4.436745D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889598 8.119583 6.736421 2 9 0 -1.800399 10.944517 2.998096 3 9 0 2.388571 9.343184 -0.059871 4 8 0 1.183708 8.321262 4.465011 5 7 0 1.090472 11.287246 4.951596 6 7 0 2.380282 11.054863 5.310022 7 7 0 2.211316 12.976372 4.099928 8 7 0 -0.463719 7.306512 6.529687 9 7 0 3.547304 3.961343 12.095901 10 6 0 2.999884 12.099230 4.775650 11 6 0 1.016069 12.424431 4.228563 12 6 0 0.044989 10.325128 5.218342 13 6 0 0.055839 9.132671 4.225725 14 6 0 -1.258574 8.305570 4.409737 15 6 0 -1.273190 7.081827 3.494833 16 6 0 -1.412783 7.884446 5.841375 17 6 0 -2.155727 7.391452 8.101768 18 6 0 -0.861284 7.022459 7.819165 19 6 0 2.796080 4.483890 11.368190 20 6 0 0.074053 6.373907 8.739466 21 6 0 -0.235399 6.215495 10.099951 22 6 0 0.650166 5.596689 10.964122 23 6 0 1.880344 5.119971 10.482535 24 6 0 2.202494 5.275607 9.125791 25 6 0 1.307124 5.895281 8.270071 26 6 0 0.169814 9.633868 2.795884 27 6 0 1.242680 9.248784 1.990522 28 6 0 1.342385 9.732704 0.694854 29 6 0 0.408889 10.600451 0.148594 30 6 0 -0.661871 10.997104 0.942742 31 6 0 -0.758864 10.511864 2.236397 32 1 0 4.066937 12.233590 4.889022 33 1 0 0.080024 12.804405 3.841436 34 1 0 1.025755 7.877929 5.317620 35 1 0 -2.099981 8.956459 4.151988 36 1 0 -2.712187 7.262999 9.018953 37 1 0 -1.175916 6.589608 10.492091 38 1 0 0.401772 5.481774 12.013730 39 1 0 3.152217 4.907706 8.752271 40 1 0 1.554333 6.010149 7.220345 41 1 0 1.994416 8.576119 2.383349 42 1 0 0.522328 10.957547 -0.868311 43 1 0 -1.417943 11.680515 0.573520 44 1 0 -0.908647 10.855414 5.175114 45 1 0 0.182960 9.946825 6.234034 46 1 0 -0.411509 6.443047 3.702261 47 1 0 -2.183051 6.496684 3.646115 48 1 0 -1.231924 7.384527 2.445353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810580 0.000000 3 F 8.691712 5.427974 0.000000 4 O 4.668169 4.235352 4.792763 0.000000 5 N 5.390792 3.505818 5.529850 3.007078 0.000000 6 N 6.198558 4.778627 5.636103 3.101356 1.358706 7 N 7.520560 4.629938 5.525885 4.781142 2.198813 8 N 2.566849 5.243466 7.463637 2.829598 4.555450 9 N 9.351400 12.654355 13.344275 9.100877 10.523591 10 C 7.373480 5.247455 5.599264 4.203336 2.082338 11 C 6.330506 3.411259 5.456052 4.113393 1.349630 12 C 3.972505 2.952726 5.857997 2.424803 1.445634 13 C 4.000692 2.869752 4.883881 1.409870 2.497908 14 C 2.847505 3.041439 5.861375 2.442959 3.834322 15 C 3.767971 3.930022 5.581949 2.917840 5.039306 16 C 1.742809 4.195058 7.169582 2.971018 4.317063 17 C 1.712574 6.228804 9.543178 5.024179 5.969807 18 C 2.547562 6.285474 8.833263 4.137540 5.497336 19 C 8.185260 11.529345 12.424950 8.060958 9.506178 20 C 3.980302 7.574126 9.570890 4.826437 6.286650 21 C 4.688673 8.674631 10.949413 6.180669 7.347527 22 C 6.063693 9.902631 11.772285 7.067277 8.290161 23 C 6.766342 10.173005 11.368208 6.851581 8.321686 24 C 6.302911 9.257880 10.047696 5.660107 7.402722 25 C 4.991200 7.933801 9.079950 4.514321 6.335021 26 C 5.213530 2.374959 3.628046 2.353062 2.868512 27 C 6.393307 3.626437 2.350763 2.643269 3.598118 28 C 7.550654 4.080503 1.347531 4.028824 4.538712 29 C 7.773943 3.622015 2.354426 4.942317 4.899497 30 C 6.841756 2.350211 3.611908 4.792982 4.384723 31 C 5.523880 1.360944 4.067555 3.679544 3.375436 32 H 8.290435 6.297852 5.971843 4.878433 3.123913 33 H 6.256769 2.776040 5.703476 4.658920 2.134299 34 H 4.171497 4.771929 5.737740 0.973877 3.429520 35 H 2.828985 2.318100 6.167367 3.359178 4.031244 36 H 2.444414 7.115873 10.619320 6.085746 6.870092 37 H 4.402566 8.689947 11.473084 6.700161 7.609297 38 H 6.755823 10.769066 12.830811 8.102918 9.167963 39 H 7.133255 9.699589 9.894972 5.823057 7.706780 40 H 4.942916 7.309556 8.050256 3.615311 5.762824 41 H 6.558297 4.515291 2.590960 2.248447 3.842293 42 H 8.804955 4.510470 2.596652 5.985962 5.856860 43 H 7.268243 2.562525 4.511524 5.761672 5.061062 44 H 3.721104 2.354266 6.368952 3.362160 2.057405 45 H 3.609961 3.924335 6.696443 2.602575 2.065176 46 H 4.261200 4.763202 5.514063 2.579573 5.223317 47 H 3.561321 4.511050 6.537325 3.915960 5.947244 48 H 4.658482 3.647220 4.818762 3.285083 5.187098 6 7 8 9 10 6 N 0.000000 7 N 2.277076 0.000000 8 N 4.860665 6.723605 0.000000 9 N 9.885753 12.123993 7.632902 0.000000 10 C 1.326711 1.359345 6.167928 10.959513 0.000000 11 C 2.215027 1.322801 5.803278 11.829032 2.083406 12 C 2.448370 3.601794 3.330233 10.003239 3.474884 13 C 3.205239 4.408622 2.985471 10.043536 4.215483 14 C 4.648699 5.826879 2.474691 10.052158 5.714912 15 C 5.694540 6.874125 3.148978 10.341806 6.713716 16 C 4.972044 6.488023 1.307098 8.894509 6.194497 17 C 6.464504 8.141076 2.311178 7.761656 7.733470 18 C 5.750116 7.663073 1.378948 6.862693 7.067192 19 C 8.947177 11.193384 6.481095 1.169169 10.074548 20 C 6.244288 8.347800 2.458063 5.399036 7.553254 21 C 7.294155 9.364623 3.740218 4.834652 8.569339 22 C 8.046976 10.198729 4.881439 3.514070 9.279084 23 C 7.888458 10.127698 5.089263 2.593092 9.084710 24 C 6.927590 9.195715 4.239460 3.515303 8.131506 25 C 6.044406 8.267376 2.855940 4.836889 7.318838 26 C 3.636796 4.128025 4.445136 11.405056 4.243440 27 C 3.946535 4.391214 5.223815 11.635592 4.355428 28 C 4.911731 4.782358 6.572191 12.967426 5.000064 29 C 5.543755 4.950432 7.233936 14.023749 5.510830 30 C 5.322703 4.705372 6.698783 13.842400 5.414270 31 C 4.426766 4.285851 5.365979 12.596119 4.805802 32 H 2.100343 2.148889 6.891642 10.983587 1.081438 33 H 3.241732 2.153786 6.144036 12.584036 3.145729 34 H 3.453652 5.374240 2.003536 8.224532 4.691514 35 H 5.081053 5.894887 3.324626 10.952113 6.022839 36 H 7.353070 9.004461 3.354690 7.716849 8.603633 37 H 7.709663 9.650071 4.089233 5.638154 8.970560 38 H 8.939437 11.048608 5.844097 3.494687 10.145478 39 H 7.087489 9.361248 4.875360 3.497365 8.219169 40 H 5.457167 7.661390 2.496017 5.651600 6.718859 41 H 3.854670 4.728205 4.984621 10.864680 4.375658 42 H 6.452384 5.622431 8.308593 15.038888 6.268654 43 H 6.103474 5.223630 7.451065 14.731074 6.111499 44 H 3.297732 3.922838 3.824596 10.736899 4.121076 45 H 2.628645 4.224547 2.734384 9.028083 3.833379 46 H 5.625641 7.051361 2.956794 9.606469 6.691948 47 H 6.661050 7.842370 3.453536 10.519686 7.715387 48 H 5.892854 6.772168 4.156683 11.300101 6.750327 11 12 13 14 15 11 C 0.000000 12 C 2.515896 0.000000 13 C 3.428955 1.551567 0.000000 14 C 4.708699 2.536087 1.563854 0.000000 15 C 5.858539 3.902189 2.550781 1.528008 0.000000 16 C 5.395548 2.910360 2.515002 1.500237 2.483936 17 C 7.098794 4.665163 4.790258 3.907887 4.700913 18 C 6.752642 4.300376 4.266956 3.664479 4.344310 19 C 10.825659 8.916793 8.951809 8.914343 9.235690 20 C 7.605556 5.292571 5.290082 4.924811 5.460988 21 C 8.636565 6.387316 6.565155 6.147669 6.742041 22 C 9.597901 7.465813 7.632980 7.344473 7.854629 23 C 9.654753 7.627182 7.653643 7.541864 7.913383 24 C 8.746206 6.739485 6.595128 6.587931 6.859337 25 C 7.684288 5.525357 5.329459 5.224411 5.555970 26 C 3.248993 2.522246 1.519419 2.531639 3.013919 27 C 3.891646 3.607188 2.533419 3.605348 3.645306 28 C 4.454096 4.743010 3.805561 4.754162 4.659213 29 C 4.510179 5.090243 4.347645 5.119009 5.138815 30 C 3.955927 4.385426 3.843071 4.429500 4.713415 31 C 3.282838 3.094034 2.554083 3.137013 3.689627 32 H 3.127367 4.463938 5.113176 6.634767 7.549926 33 H 1.081863 2.836179 3.691868 4.728037 5.890605 34 H 4.675128 2.638285 1.925449 2.495053 3.039980 35 H 4.662881 2.758852 2.164266 1.094559 2.151670 36 H 7.967942 5.605648 5.842317 4.944169 5.711343 37 H 8.836388 6.577017 6.873990 6.320315 7.015224 38 H 10.449243 8.352405 8.608237 8.279570 8.828209 39 H 9.029297 7.175791 6.922969 7.061030 7.207751 40 H 7.098134 4.990509 4.578578 4.591396 4.798210 41 H 4.378525 3.859597 2.731700 3.842056 3.761058 42 H 5.326693 6.138009 5.431113 6.169473 6.105909 43 H 4.453893 5.054860 4.690644 5.111968 5.450042 44 H 2.657500 1.092013 2.190756 2.685136 4.146829 45 H 3.294619 1.092603 2.170786 2.846015 4.222772 46 H 6.171865 4.192546 2.779659 2.164955 1.092501 47 H 6.761050 4.700324 3.506708 2.170217 1.092303 48 H 5.799477 4.238763 2.807858 2.169755 1.093041 16 17 18 19 20 16 C 0.000000 17 C 2.429894 0.000000 18 C 2.226842 1.375355 0.000000 19 C 7.734597 6.606347 5.693525 0.000000 20 C 3.590452 2.532583 1.463704 4.229868 0.000000 21 C 4.723040 3.010527 2.498982 3.714398 1.404199 22 C 5.977636 4.391729 3.769358 2.450824 2.425916 23 C 6.326719 5.207451 4.269605 1.423923 2.805945 24 C 5.537478 4.951719 3.761051 2.451023 2.426061 25 C 4.153701 3.776002 2.485124 3.715825 1.403524 26 C 3.852285 6.212002 5.754648 10.339438 6.779579 27 C 4.872573 7.235066 6.584548 10.632870 7.428248 28 C 6.123208 8.519426 7.934569 11.982628 8.809425 29 C 6.565281 8.951419 8.558798 12.999628 9.580129 30 C 5.852274 8.153771 7.944984 12.769861 9.094199 31 C 4.508525 6.789018 6.584355 11.504944 7.752828 32 H 7.060408 8.514081 7.747838 10.180990 8.068763 33 H 5.516722 7.242173 7.080910 11.543828 8.083443 34 H 2.494159 4.255580 3.248149 7.159814 3.857052 35 H 2.115534 4.248896 4.326999 9.800453 5.695697 36 H 3.488790 1.080452 2.218826 6.601770 2.937981 37 H 4.833413 2.704927 2.725966 4.580212 2.163479 38 H 6.867563 5.048874 4.643641 2.673051 3.409414 39 H 6.178472 5.896305 4.631529 2.673853 3.409545 40 H 3.770719 4.055792 2.686738 4.590863 2.152040 41 H 4.903606 7.164317 6.333796 9.905371 6.995553 42 H 7.629448 10.017551 9.636988 14.028904 10.654581 43 H 6.493108 8.695682 8.631727 13.640905 9.852351 44 H 3.086212 4.703141 4.656693 9.626812 5.809837 45 H 2.637040 3.935456 3.486402 7.939245 4.365180 46 H 2.766945 4.826740 4.181735 8.537762 5.061026 47 H 2.708941 4.544689 4.408838 9.406037 5.572416 48 H 3.437382 5.731360 5.398733 10.210560 6.507134 21 22 23 24 25 21 C 0.000000 22 C 1.383451 0.000000 23 C 2.413070 1.404465 0.000000 24 C 2.788494 2.427401 1.403124 0.000000 25 C 2.414617 2.789025 2.413438 1.384898 0.000000 26 C 8.074582 9.124125 9.076661 7.949463 6.725862 27 C 8.783416 9.706409 9.464037 8.223105 7.119190 28 C 10.164448 11.092504 10.833531 9.575291 8.491817 29 C 10.893688 11.919374 11.789452 10.590611 9.428883 30 C 10.339253 11.459231 11.489613 10.387609 9.143046 31 C 8.975983 10.115211 10.199839 9.146135 7.873141 32 H 9.048831 9.624428 9.309788 8.357026 7.695597 33 H 9.092977 10.149329 10.314837 9.439920 8.297865 34 H 5.217747 6.101483 5.917178 4.760142 3.567495 35 H 6.809392 8.078152 8.404609 7.536491 6.159366 36 H 2.898327 4.226782 5.275033 5.302380 4.311188 37 H 1.085498 2.131496 3.391260 3.873890 3.403667 38 H 2.146366 1.084704 2.159082 3.409589 3.873711 39 H 3.873305 3.409874 2.157900 1.084823 2.147601 40 H 3.396680 3.873542 3.397143 2.142520 1.084541 41 H 8.372011 9.182247 8.806519 7.509807 6.504825 42 H 11.973470 12.990828 12.836012 11.618497 10.476281 43 H 11.046164 12.216980 12.333207 11.281478 10.006588 44 H 6.799715 7.974753 8.297137 7.511410 6.252304 45 H 5.389170 6.443267 6.650517 5.853294 4.671637 46 H 6.404157 7.387699 7.278408 6.132749 4.911072 47 H 6.747178 7.898755 8.071131 7.123966 5.824429 48 H 7.807213 8.905507 8.911269 7.801989 6.526251 26 27 28 29 30 26 C 0.000000 27 C 1.395686 0.000000 28 C 2.408115 1.386677 0.000000 29 C 2.828353 2.432058 1.386651 0.000000 30 C 2.446272 2.789584 2.382687 1.390874 0.000000 31 C 1.395114 2.379497 2.720054 2.393829 1.385067 32 H 5.131018 5.028598 5.591838 6.206458 6.282010 33 H 3.339692 4.173738 4.574918 4.313078 3.495593 34 H 3.189846 3.604981 4.991033 5.874648 5.631776 35 H 2.729445 3.991337 4.940062 5.002429 4.065913 36 H 7.256276 8.305610 9.582777 9.978124 9.130856 37 H 8.385113 9.230250 10.592768 11.206534 10.529974 38 H 10.112487 10.740680 12.127329 12.922166 12.414386 39 H 8.167612 8.259088 9.564416 10.675038 10.612105 40 H 5.884224 6.159297 7.515608 8.508383 8.318028 41 H 2.148998 1.082543 2.147987 3.406751 3.872000 42 H 3.911869 3.407595 2.148539 1.083736 2.164210 43 H 3.413009 3.872999 3.380547 2.164350 1.083983 44 H 2.883745 4.165464 5.138127 5.202577 4.241928 45 H 3.452389 4.429183 5.663270 6.124610 5.460275 46 H 3.367610 3.679478 4.789831 5.530426 5.330766 47 H 4.012579 4.695815 5.622318 5.982617 5.465894 48 H 2.673439 3.131452 3.899391 4.278964 3.953924 31 32 33 34 35 31 C 0.000000 32 H 5.769672 0.000000 33 H 2.921580 4.161579 0.000000 34 H 4.429043 5.329565 5.229120 0.000000 35 H 2.808445 7.022371 4.433458 3.506018 0.000000 36 H 7.770048 9.365875 8.081479 5.296245 5.189408 37 H 9.149563 9.525567 9.188706 5.769079 6.830286 38 H 11.056452 10.477687 10.977743 7.139244 8.952051 39 H 9.442444 8.332466 9.793494 5.014068 8.070972 40 H 7.103242 7.104890 7.729976 2.718153 5.607992 41 H 3.368866 4.893959 4.865112 3.167921 4.476252 42 H 3.388112 6.880365 5.078212 6.928437 6.007017 43 H 2.136654 7.000954 3.766471 6.552695 4.548745 44 H 2.962519 5.170846 2.560222 3.553538 2.464162 45 H 4.145770 4.703576 3.728390 2.414632 3.244621 46 H 4.338742 7.415879 6.381837 2.594995 3.061116 47 H 4.487458 8.574337 6.704253 3.872752 2.512629 48 H 3.169808 7.587019 5.748507 3.686527 2.477316 36 37 38 39 40 36 H 0.000000 37 H 2.232425 0.000000 38 H 4.673135 2.455968 0.000000 39 H 6.325326 4.958679 4.304837 0.000000 40 H 4.796646 4.300506 4.958237 2.472935 0.000000 41 H 8.240609 8.930226 10.239909 7.440492 5.493123 42 H 11.039464 12.289087 13.998058 11.665011 9.537722 43 H 9.618464 11.151411 13.138271 11.560677 9.228638 44 H 5.561771 6.821934 8.795446 8.041262 5.807394 45 H 4.831208 5.590036 7.306808 6.367945 4.283794 46 H 5.850867 6.834295 8.406307 6.368674 4.053252 47 H 5.452945 6.920285 8.816368 7.553989 5.194215 48 H 6.739300 8.086101 9.891576 8.070474 5.696727 41 42 43 44 45 41 H 0.000000 42 H 4.290867 0.000000 43 H 4.955497 2.523135 0.000000 44 H 4.627841 6.211369 4.702642 0.000000 45 H 4.470792 7.181925 6.132698 1.771567 0.000000 46 H 3.475342 6.491756 6.183283 4.678185 4.363453 47 H 4.834238 6.899161 6.074400 4.791708 4.919228 48 H 3.439914 5.179212 4.689762 4.427545 4.787627 46 47 48 46 H 0.000000 47 H 1.773242 0.000000 48 H 1.771802 1.770519 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): 0.2419240 0.0696870 0.0645812 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 3124.6952207040 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-28393.chk" B after Tr= -0.000022 0.000048 -0.000047 Rot= 1.000000 -0.000001 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1275 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3086 1483. Error on total polarization charges = 0.00904 SCF Done: E(RM06L) = -1795.28692322 A.U. after 5 cycles NFock= 5 Conv=0.52D-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 0.000001540 0.000000291 0.000001369 2 9 -0.000001883 0.000000640 0.000001496 3 9 -0.000003466 0.000000731 -0.000000535 4 8 -0.000000715 -0.000000262 -0.000001771 5 7 0.000000819 -0.000001420 -0.000001896 6 7 -0.000000053 0.000000424 -0.000000111 7 7 -0.000001046 0.000000170 -0.000000439 8 7 0.000001496 -0.000000003 0.000001009 9 7 0.000003312 -0.000000903 -0.000001975 10 6 -0.000000023 -0.000000594 -0.000000984 11 6 -0.000000683 0.000001370 0.000000834 12 6 -0.000000602 0.000001039 0.000001702 13 6 -0.000000226 -0.000000415 0.000000438 14 6 -0.000000278 -0.000000049 0.000000438 15 6 -0.000000967 0.000000211 0.000000998 16 6 -0.000001681 0.000000183 0.000001051 17 6 0.000001196 -0.000000894 0.000001526 18 6 0.000001267 0.000000173 -0.000000342 19 6 0.000002923 -0.000000663 -0.000001764 20 6 0.000001845 -0.000000285 0.000000002 21 6 0.000002205 -0.000000417 0.000000187 22 6 0.000002602 -0.000000580 -0.000000294 23 6 0.000002388 -0.000000476 -0.000001370 24 6 0.000001961 -0.000000544 -0.000001325 25 6 0.000001035 -0.000000259 -0.000000812 26 6 -0.000002011 -0.000000031 0.000000499 27 6 -0.000002054 0.000000495 -0.000000477 28 6 -0.000001279 -0.000000139 -0.000000868 29 6 -0.000003110 0.000000624 0.000000416 30 6 -0.000002511 0.000000632 0.000000559 31 6 -0.000000580 0.000000009 0.000000550 32 1 -0.000000073 -0.000000182 -0.000001715 33 1 -0.000000587 -0.000000168 0.000000340 34 1 -0.000000116 0.000000109 -0.000000197 35 1 -0.000000369 0.000000441 0.000001141 36 1 0.000001612 -0.000000234 0.000001486 37 1 0.000002512 -0.000000330 0.000000538 38 1 0.000003302 -0.000000626 -0.000000349 39 1 0.000001538 -0.000000433 -0.000001861 40 1 0.000000855 -0.000000186 -0.000000942 41 1 -0.000001489 0.000000053 -0.000000695 42 1 -0.000003178 0.000000574 0.000000092 43 1 -0.000002317 0.000000571 0.000001198 44 1 0.000000584 0.000000398 0.000000643 45 1 -0.000000014 -0.000000045 0.000000264 46 1 -0.000000795 0.000000372 -0.000000090 47 1 -0.000000877 0.000000232 0.000001455 48 1 -0.000002008 0.000000396 0.000000584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003466 RMS 0.000001217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001189 RMS 0.000000236 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 9 10 11 12 15 13 18 17 19 20 21 22 23 24 25 26 27 28 29 30 31 33 DE= 3.26D-10 DEPred=-4.44D-10 R=-7.34D-01 Trust test=-7.34D-01 RLast= 5.34D-04 DXMaxT set to 7.07D-02 ITU= -1 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 -1 0 -1 -1 -1 ITU= 1 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00178 0.00271 0.00325 0.00558 0.00580 Eigenvalues --- 0.00779 0.00914 0.01037 0.01323 0.01635 Eigenvalues --- 0.01664 0.01819 0.01895 0.02014 0.02047 Eigenvalues --- 0.02120 0.02123 0.02133 0.02174 0.02181 Eigenvalues --- 0.02188 0.02208 0.02211 0.02218 0.02231 Eigenvalues --- 0.02241 0.02252 0.02258 0.02264 0.02403 Eigenvalues --- 0.02457 0.02634 0.03268 0.03768 0.04561 Eigenvalues --- 0.04782 0.04982 0.05234 0.05556 0.05572 Eigenvalues --- 0.05641 0.05906 0.06269 0.06981 0.07042 Eigenvalues --- 0.07758 0.08415 0.09057 0.09521 0.12672 Eigenvalues --- 0.15166 0.15417 0.15626 0.15986 0.15993 Eigenvalues --- 0.15997 0.16002 0.16005 0.16008 0.16021 Eigenvalues --- 0.16025 0.16058 0.16146 0.16468 0.16942 Eigenvalues --- 0.19010 0.20210 0.20662 0.21601 0.22045 Eigenvalues --- 0.22450 0.22872 0.23097 0.23562 0.23754 Eigenvalues --- 0.24224 0.24635 0.24737 0.24940 0.25002 Eigenvalues --- 0.25025 0.25436 0.25733 0.26333 0.26590 Eigenvalues --- 0.28807 0.29555 0.29784 0.30649 0.31594 Eigenvalues --- 0.33568 0.33919 0.34375 0.34495 0.34556 Eigenvalues --- 0.34658 0.34807 0.35144 0.35278 0.35395 Eigenvalues --- 0.35407 0.35433 0.35480 0.35509 0.35535 Eigenvalues --- 0.35738 0.35954 0.36259 0.37180 0.38492 Eigenvalues --- 0.39044 0.39771 0.41470 0.41795 0.42289 Eigenvalues --- 0.43021 0.44174 0.45121 0.45198 0.45859 Eigenvalues --- 0.46646 0.46924 0.46952 0.47225 0.47552 Eigenvalues --- 0.47910 0.48626 0.49649 0.50196 0.50924 Eigenvalues --- 0.51770 0.53216 0.53734 0.54788 0.58507 Eigenvalues --- 0.62877 0.66145 1.22570 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-9.07003541D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.09650 0.90350 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010653 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 3.29343 -0.00000 -0.00000 0.00000 -0.00000 3.29343 R2 3.23630 0.00000 0.00000 -0.00000 0.00000 3.23630 R3 2.57181 0.00000 0.00000 -0.00000 0.00000 2.57181 R4 2.54647 -0.00000 -0.00000 -0.00000 -0.00000 2.54646 R5 2.66427 -0.00000 -0.00000 0.00000 -0.00000 2.66427 R6 1.84036 0.00000 -0.00000 0.00000 0.00000 1.84036 R7 2.56758 -0.00000 -0.00000 0.00000 -0.00000 2.56758 R8 2.55043 0.00000 -0.00000 -0.00000 -0.00000 2.55043 R9 2.73185 0.00000 0.00000 -0.00000 0.00000 2.73185 R10 2.50712 -0.00000 0.00000 0.00000 0.00000 2.50712 R11 2.56879 0.00000 0.00000 -0.00000 -0.00000 2.56879 R12 2.49973 -0.00000 -0.00000 -0.00000 -0.00000 2.49973 R13 2.47006 0.00000 0.00000 -0.00000 0.00000 2.47006 R14 2.60583 -0.00000 -0.00000 0.00000 -0.00000 2.60583 R15 2.20941 0.00000 -0.00000 0.00000 0.00000 2.20941 R16 2.04362 0.00000 -0.00000 -0.00000 -0.00000 2.04362 R17 2.04442 -0.00000 0.00000 0.00000 0.00000 2.04443 R18 2.93204 0.00000 -0.00000 0.00000 -0.00000 2.93204 R19 2.06360 -0.00000 -0.00000 -0.00000 -0.00000 2.06360 R20 2.06472 -0.00000 -0.00000 -0.00000 -0.00000 2.06472 R21 2.95526 -0.00000 -0.00000 -0.00000 -0.00001 2.95525 R22 2.87129 -0.00000 -0.00000 0.00000 0.00000 2.87129 R23 2.88752 -0.00000 0.00000 -0.00000 0.00000 2.88752 R24 2.83504 0.00000 0.00000 0.00000 0.00000 2.83504 R25 2.06842 -0.00000 0.00000 0.00000 0.00000 2.06842 R26 2.06453 0.00000 0.00000 -0.00000 0.00000 2.06453 R27 2.06415 -0.00000 0.00000 -0.00000 0.00000 2.06415 R28 2.06555 0.00000 0.00000 -0.00000 0.00000 2.06555 R29 2.59904 0.00000 0.00000 -0.00000 0.00000 2.59904 R30 2.04176 0.00000 0.00000 -0.00000 0.00000 2.04176 R31 2.76600 -0.00000 0.00000 -0.00000 0.00000 2.76600 R32 2.69082 0.00000 0.00000 -0.00000 0.00000 2.69082 R33 2.65355 0.00000 0.00000 -0.00000 0.00000 2.65355 R34 2.65228 -0.00000 -0.00000 0.00000 -0.00000 2.65227 R35 2.61434 -0.00000 -0.00000 -0.00000 -0.00000 2.61434 R36 2.05129 0.00000 -0.00000 0.00000 0.00000 2.05129 R37 2.65405 0.00000 -0.00000 0.00000 0.00000 2.65405 R38 2.04979 -0.00000 -0.00000 0.00000 -0.00000 2.04979 R39 2.65152 0.00000 -0.00000 0.00000 -0.00000 2.65152 R40 2.61708 0.00000 0.00000 -0.00000 0.00000 2.61708 R41 2.05002 -0.00000 -0.00000 0.00000 -0.00000 2.05002 R42 2.04949 0.00000 -0.00000 0.00000 -0.00000 2.04949 R43 2.63746 -0.00000 0.00000 -0.00000 0.00000 2.63747 R44 2.63638 0.00000 -0.00000 0.00000 -0.00000 2.63638 R45 2.62044 -0.00000 -0.00000 0.00000 -0.00000 2.62044 R46 2.04571 0.00000 0.00000 -0.00000 0.00000 2.04571 R47 2.62039 0.00000 0.00000 -0.00000 0.00000 2.62039 R48 2.62837 -0.00000 -0.00000 0.00000 -0.00000 2.62837 R49 2.04796 0.00000 -0.00000 0.00000 0.00000 2.04796 R50 2.61740 0.00000 0.00000 -0.00000 0.00000 2.61740 R51 2.04843 -0.00000 -0.00000 -0.00000 -0.00000 2.04843 A1 1.55976 0.00000 0.00000 -0.00000 0.00000 1.55976 A2 1.85546 -0.00000 -0.00000 -0.00000 -0.00000 1.85545 A3 1.91534 0.00000 0.00000 -0.00000 0.00000 1.91534 A4 2.12237 0.00000 0.00001 -0.00000 0.00001 2.12237 A5 2.23923 -0.00000 -0.00000 0.00000 -0.00000 2.23923 A6 1.77466 -0.00000 -0.00000 -0.00000 -0.00000 1.77466 A7 1.77889 0.00000 -0.00000 0.00000 0.00000 1.77889 A8 1.95430 -0.00000 0.00000 -0.00000 -0.00000 1.95430 A9 2.02333 -0.00000 -0.00000 -0.00000 -0.00000 2.02333 A10 2.11342 0.00000 0.00000 -0.00000 0.00000 2.11342 A11 2.14639 -0.00000 -0.00000 0.00000 -0.00000 2.14639 A12 1.93249 -0.00000 -0.00000 0.00000 -0.00000 1.93249 A13 2.13570 -0.00000 -0.00000 -0.00000 -0.00000 2.13570 A14 2.21485 0.00000 0.00000 -0.00000 0.00000 2.21485 A15 1.96968 0.00000 -0.00000 -0.00000 -0.00000 1.96968 A16 1.87661 -0.00000 -0.00001 0.00000 -0.00000 1.87661 A17 1.88666 -0.00000 0.00000 -0.00000 0.00000 1.88667 A18 1.93263 0.00000 -0.00000 0.00000 -0.00000 1.93263 A19 1.90470 -0.00000 0.00001 -0.00000 0.00001 1.90470 A20 1.89148 0.00000 -0.00000 0.00000 -0.00000 1.89148 A21 1.91700 0.00000 0.00001 -0.00000 0.00000 1.91701 A22 1.92626 -0.00000 -0.00000 0.00000 0.00000 1.92626 A23 1.86455 -0.00000 -0.00001 0.00000 -0.00000 1.86455 A24 1.90215 -0.00000 0.00000 -0.00000 0.00000 1.90215 A25 1.92735 0.00000 -0.00000 -0.00000 -0.00000 1.92735 A26 1.92648 -0.00000 -0.00000 -0.00000 -0.00000 1.92648 A27 1.94031 -0.00000 -0.00000 0.00000 -0.00000 1.94031 A28 1.92532 0.00000 0.00001 0.00000 0.00001 1.92533 A29 1.87957 0.00000 -0.00000 -0.00000 -0.00000 1.87957 A30 1.92366 -0.00000 -0.00000 -0.00000 -0.00000 1.92365 A31 1.90487 0.00000 -0.00000 -0.00000 -0.00000 1.90487 A32 1.88875 -0.00000 -0.00000 -0.00000 -0.00000 1.88875 A33 1.92521 0.00000 -0.00000 0.00000 -0.00000 1.92521 A34 1.93271 -0.00000 0.00000 -0.00000 0.00000 1.93271 A35 1.93130 0.00000 0.00000 0.00000 0.00000 1.93130 A36 1.89386 0.00000 0.00000 0.00000 0.00000 1.89386 A37 1.89067 -0.00000 0.00000 -0.00000 0.00000 1.89067 A38 1.88891 0.00000 -0.00000 0.00000 -0.00000 1.88891 A39 1.98721 0.00000 0.00000 -0.00000 -0.00000 1.98721 A40 2.14042 0.00000 -0.00001 0.00000 -0.00001 2.14041 A41 2.15555 -0.00000 0.00001 -0.00000 0.00001 2.15556 A42 1.93217 -0.00000 -0.00000 0.00000 -0.00000 1.93217 A43 2.10206 -0.00000 -0.00000 0.00000 -0.00000 2.10206 A44 2.24882 0.00000 0.00000 -0.00000 0.00000 2.24882 A45 1.99131 0.00000 0.00000 0.00000 0.00000 1.99131 A46 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A47 2.20323 -0.00000 -0.00000 -0.00000 -0.00000 2.20323 A48 2.11570 -0.00000 -0.00000 -0.00000 -0.00000 2.11570 A49 2.09698 -0.00000 0.00000 -0.00000 0.00000 2.09698 A50 2.07051 0.00000 -0.00000 0.00000 -0.00000 2.07051 A51 2.11133 -0.00000 0.00000 -0.00000 -0.00000 2.11133 A52 2.09679 -0.00000 0.00000 -0.00000 -0.00000 2.09679 A53 2.07501 0.00000 -0.00000 0.00000 0.00000 2.07501 A54 2.09245 -0.00000 0.00000 -0.00000 0.00000 2.09245 A55 2.10046 0.00000 -0.00000 0.00000 0.00000 2.10046 A56 2.09027 0.00000 -0.00000 0.00000 -0.00000 2.09027 A57 2.09630 -0.00000 -0.00000 -0.00000 -0.00000 2.09630 A58 2.09823 0.00000 0.00000 -0.00000 0.00000 2.09823 A59 2.08865 0.00000 -0.00000 0.00000 -0.00000 2.08865 A60 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A61 2.09015 0.00000 0.00000 -0.00000 0.00000 2.09015 A62 2.10018 0.00000 -0.00000 0.00000 -0.00000 2.10018 A63 2.11057 -0.00000 0.00000 -0.00000 0.00000 2.11057 A64 2.08041 0.00000 0.00000 -0.00000 0.00000 2.08041 A65 2.09218 0.00000 -0.00000 0.00000 -0.00000 2.09218 A66 2.10559 -0.00000 -0.00000 0.00000 -0.00000 2.10559 A67 2.13536 0.00000 0.00001 -0.00000 0.00000 2.13537 A68 2.04196 -0.00000 -0.00000 0.00000 -0.00000 2.04196 A69 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A70 2.08961 -0.00000 -0.00000 -0.00000 -0.00000 2.08961 A71 2.10131 0.00000 -0.00000 0.00000 -0.00000 2.10131 A72 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 A73 2.07477 0.00000 -0.00000 0.00000 0.00000 2.07477 A74 2.13894 -0.00000 -0.00000 -0.00000 -0.00000 2.13894 A75 2.06212 0.00000 -0.00000 0.00000 0.00000 2.06212 A76 2.10062 -0.00000 0.00000 -0.00000 -0.00000 2.10062 A77 2.12043 -0.00000 0.00000 0.00000 0.00000 2.12043 A78 2.07978 -0.00000 0.00000 -0.00000 0.00000 2.07978 A79 2.12032 -0.00000 0.00000 -0.00000 0.00000 2.12032 A80 2.08308 0.00000 -0.00000 0.00000 -0.00000 2.08308 A81 2.07722 0.00000 0.00000 -0.00000 0.00000 2.07722 A82 2.05439 -0.00000 -0.00000 0.00000 -0.00000 2.05439 A83 2.15128 -0.00000 0.00000 0.00000 0.00000 2.15128 A84 3.14092 -0.00000 -0.00000 -0.00000 -0.00000 3.14092 A85 3.14204 0.00000 -0.00000 0.00000 0.00000 3.14204 D1 0.00010 -0.00000 -0.00001 0.00001 -0.00000 0.00010 D2 3.13717 -0.00000 -0.00004 0.00000 -0.00004 3.13714 D3 0.00460 0.00000 0.00001 -0.00000 0.00000 0.00460 D4 -3.12120 0.00000 -0.00001 0.00000 -0.00001 -3.12121 D5 1.22423 -0.00000 -0.00004 -0.00000 -0.00005 1.22419 D6 -0.87342 -0.00000 -0.00005 -0.00000 -0.00005 -0.87347 D7 -2.96826 0.00000 -0.00004 -0.00000 -0.00005 -2.96830 D8 0.01031 -0.00000 -0.00001 0.00000 -0.00001 0.01029 D9 3.04134 0.00000 0.00005 0.00000 0.00005 3.04138 D10 -0.01274 0.00000 0.00001 -0.00000 0.00001 -0.01273 D11 -3.13693 0.00000 -0.00001 0.00000 -0.00000 -3.13694 D12 -3.03430 -0.00000 -0.00005 -0.00000 -0.00005 -3.03435 D13 0.12469 -0.00000 -0.00007 -0.00000 -0.00007 0.12462 D14 -1.34874 -0.00000 -0.00003 -0.00000 -0.00003 -1.34877 D15 2.79806 -0.00000 -0.00002 -0.00000 -0.00002 2.79804 D16 0.75946 -0.00000 -0.00002 -0.00001 -0.00002 0.75943 D17 1.66013 0.00000 0.00004 -0.00000 0.00004 1.66017 D18 -0.47625 0.00000 0.00005 -0.00000 0.00005 -0.47620 D19 -2.51486 0.00000 0.00005 -0.00001 0.00005 -2.51481 D20 -0.00505 0.00000 0.00001 -0.00000 0.00001 -0.00505 D21 3.12657 0.00000 0.00001 -0.00000 0.00001 3.12658 D22 -0.00218 -0.00000 0.00000 -0.00000 0.00000 -0.00217 D23 -3.13359 -0.00000 -0.00000 -0.00000 -0.00000 -3.13359 D24 0.00881 -0.00000 -0.00001 0.00000 -0.00001 0.00880 D25 3.13202 0.00000 0.00001 -0.00000 0.00001 3.13203 D26 -0.00480 0.00000 0.00001 -0.00001 0.00000 -0.00480 D27 3.14136 0.00000 0.00004 -0.00000 0.00004 3.14139 D28 0.00854 0.00000 -0.00000 0.00000 0.00000 0.00854 D29 -3.14039 -0.00000 -0.00000 0.00000 0.00000 -3.14039 D30 1.22231 -0.00000 -0.00004 -0.00001 -0.00005 1.22226 D31 -2.94864 -0.00000 -0.00003 -0.00001 -0.00004 -2.94869 D32 -0.82967 -0.00000 -0.00003 -0.00001 -0.00005 -0.82972 D33 -2.95621 -0.00000 -0.00005 -0.00001 -0.00006 -2.95626 D34 -0.84397 -0.00000 -0.00005 -0.00001 -0.00005 -0.84403 D35 1.27499 -0.00000 -0.00005 -0.00001 -0.00005 1.27494 D36 -0.87557 -0.00000 -0.00005 -0.00001 -0.00006 -0.87563 D37 1.23666 -0.00000 -0.00004 -0.00001 -0.00005 1.23661 D38 -2.92756 -0.00000 -0.00004 -0.00001 -0.00005 -2.92761 D39 -0.99319 0.00000 -0.00001 -0.00000 -0.00002 -0.99320 D40 1.14631 0.00000 -0.00001 -0.00000 -0.00001 1.14629 D41 -3.07909 0.00000 -0.00001 -0.00000 -0.00001 -3.07910 D42 -3.09975 0.00000 -0.00002 -0.00000 -0.00002 -3.09977 D43 -0.96025 -0.00000 -0.00002 -0.00000 -0.00002 -0.96027 D44 1.09754 0.00000 -0.00002 -0.00000 -0.00002 1.09752 D45 1.06394 -0.00000 -0.00002 0.00000 -0.00002 1.06393 D46 -3.07975 -0.00000 -0.00002 0.00000 -0.00002 -3.07976 D47 -1.02195 -0.00000 -0.00002 0.00000 -0.00001 -1.02197 D48 0.01836 -0.00000 -0.00001 0.00000 -0.00000 0.01836 D49 -3.09780 -0.00000 -0.00000 0.00000 -0.00000 -3.09781 D50 2.10238 -0.00000 -0.00000 0.00000 -0.00000 2.10237 D51 -1.01379 -0.00000 -0.00000 0.00000 -0.00000 -1.01379 D52 -2.07633 0.00000 -0.00000 0.00000 -0.00000 -2.07633 D53 1.09069 0.00000 0.00000 -0.00000 -0.00000 1.09069 D54 1.02139 -0.00000 -0.00011 0.00000 -0.00010 1.02128 D55 3.11815 -0.00000 -0.00010 0.00000 -0.00010 3.11805 D56 -1.07048 -0.00000 -0.00011 0.00000 -0.00010 -1.07058 D57 -1.11907 -0.00000 -0.00011 0.00000 -0.00011 -1.11918 D58 0.97770 -0.00000 -0.00011 0.00000 -0.00011 0.97759 D59 3.07225 -0.00000 -0.00011 0.00000 -0.00011 3.07214 D60 3.09213 -0.00000 -0.00011 0.00000 -0.00010 3.09203 D61 -1.09429 -0.00000 -0.00011 0.00000 -0.00010 -1.09439 D62 1.00027 -0.00000 -0.00011 0.00000 -0.00010 1.00016 D63 2.27962 0.00000 0.00013 0.00001 0.00014 2.27975 D64 -0.86693 0.00000 0.00009 0.00001 0.00010 -0.86683 D65 -1.85434 0.00000 0.00013 0.00001 0.00014 -1.85420 D66 1.28230 0.00000 0.00009 0.00001 0.00010 1.28240 D67 0.22749 0.00000 0.00012 0.00001 0.00013 0.22762 D68 -2.91906 0.00000 0.00009 0.00001 0.00009 -2.91897 D69 -0.00835 -0.00000 -0.00001 0.00000 -0.00001 -0.00835 D70 3.14115 -0.00000 -0.00001 0.00000 -0.00000 3.14115 D71 3.11576 -0.00000 0.00001 -0.00001 0.00001 3.11577 D72 -0.01793 0.00000 0.00001 -0.00001 0.00001 -0.01792 D73 3.00569 0.00000 0.00004 -0.00003 0.00001 3.00570 D74 -0.13632 0.00000 0.00004 -0.00003 0.00001 -0.13631 D75 -0.14421 -0.00000 0.00004 -0.00003 0.00001 -0.14420 D76 2.99697 -0.00000 0.00004 -0.00003 0.00000 2.99697 D77 3.13684 -0.00000 -0.00000 -0.00000 -0.00000 3.13683 D78 -0.01616 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0.00000 0.00000 -0.00000 0.00000 -0.00044 D115 0.00402 0.00000 0.00000 0.00000 0.00000 0.00402 D116 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D117 -0.00409 0.00000 0.00000 -0.00000 -0.00000 -0.00409 D118 3.13194 -0.00000 -0.00000 -0.00000 -0.00000 3.13194 D119 -3.14058 0.00000 0.00000 -0.00000 0.00000 -3.14058 D120 -0.00455 -0.00000 -0.00000 -0.00000 -0.00000 -0.00455 D121 3.11433 0.00000 0.00000 -0.00000 0.00000 3.11434 D122 -0.00099 -0.00000 -0.00000 0.00000 -0.00000 -0.00099 D123 -0.02182 0.00000 0.00000 -0.00000 0.00000 -0.02181 D124 -3.13714 -0.00000 -0.00000 -0.00000 -0.00000 -3.13714 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000530 0.000006 NO RMS Displacement 0.000107 0.000004 NO Predicted change in Energy=-3.356505D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889672 8.119422 6.736373 2 9 0 -1.800401 10.944559 2.998102 3 9 0 2.388504 9.343137 -0.059909 4 8 0 1.183675 8.321233 4.464974 5 7 0 1.090548 11.287186 4.951603 6 7 0 2.380335 11.054757 5.310080 7 7 0 2.211477 12.976303 4.100029 8 7 0 -0.463718 7.306562 6.529693 9 7 0 3.547369 3.961510 12.095936 10 6 0 2.999991 12.099118 4.775760 11 6 0 1.016208 12.424396 4.228603 12 6 0 0.045009 10.325124 5.218330 13 6 0 0.055818 9.132668 4.225713 14 6 0 -1.258608 8.305595 4.409739 15 6 0 -1.273274 7.081870 3.494810 16 6 0 -1.412807 7.884442 5.841369 17 6 0 -2.155790 7.391298 8.101717 18 6 0 -0.861305 7.022428 7.819146 19 6 0 2.796132 4.484024 11.368214 20 6 0 0.074053 6.373920 8.739458 21 6 0 -0.235442 6.215422 10.099923 22 6 0 0.650141 5.596655 10.964104 23 6 0 1.880379 5.120065 10.482548 24 6 0 2.202573 5.275789 9.125825 25 6 0 1.307185 5.895423 8.270094 26 6 0 0.169783 9.633867 2.795871 27 6 0 1.242633 9.248761 1.990496 28 6 0 1.342334 9.732677 0.694827 29 6 0 0.408849 10.600443 0.148577 30 6 0 -0.661892 10.997119 0.942737 31 6 0 -0.758882 10.511882 2.236394 32 1 0 4.067044 12.233441 4.889175 33 1 0 0.080190 12.804404 3.841443 34 1 0 1.025743 7.877936 5.317607 35 1 0 -2.100005 8.956510 4.152017 36 1 0 -2.712271 7.262769 9.018879 37 1 0 -1.176008 6.589436 10.492041 38 1 0 0.401713 5.481673 12.013697 39 1 0 3.152343 4.907986 8.752327 40 1 0 1.554429 6.010357 7.220384 41 1 0 1.994359 8.576079 2.383315 42 1 0 0.522284 10.957535 -0.868330 43 1 0 -1.417954 11.680546 0.573524 44 1 0 -0.908595 10.855462 5.175075 45 1 0 0.182934 9.946818 6.234027 46 1 0 -0.411547 6.443120 3.702137 47 1 0 -2.183097 6.496690 3.646174 48 1 0 -1.232129 7.384594 2.445331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810674 0.000000 3 F 8.691724 5.427974 0.000000 4 O 4.668205 4.235359 4.792752 0.000000 5 N 5.390944 3.505873 5.529852 3.007051 0.000000 6 N 6.198667 4.778696 5.636177 3.101346 1.358705 7 N 7.520726 4.630053 5.525968 4.781133 2.198813 8 N 2.566848 5.243461 7.463623 2.829581 4.555379 9 N 9.351398 12.654335 13.344267 9.100869 10.523449 10 C 7.373609 5.247555 5.599379 4.203333 2.082337 11 C 6.330687 3.411353 5.456069 4.113375 1.349630 12 C 3.972647 2.952736 5.857992 2.424806 1.445634 13 C 4.000749 2.869761 4.883879 1.409870 2.497905 14 C 2.847500 3.041445 5.861371 2.442957 3.834323 15 C 3.767889 3.930006 5.581933 2.917848 5.039303 16 C 1.742808 4.195082 7.169577 2.971021 4.317075 17 C 1.712575 6.228873 9.543187 5.024212 5.969914 18 C 2.547561 6.285498 8.833259 4.137549 5.497336 19 C 8.185258 11.529328 12.424940 8.060950 9.506047 20 C 3.980301 7.574133 9.570883 4.826438 6.286596 21 C 4.688670 8.674659 10.949424 6.180694 7.347533 22 C 6.063690 9.902647 11.772294 7.067296 8.290130 23 C 6.766340 10.172994 11.368198 6.851574 8.321572 24 C 6.302912 9.257848 10.047666 5.660072 7.402541 25 C 4.991200 7.933774 9.079919 4.514282 6.334857 26 C 5.213575 2.374961 3.628047 2.353060 2.868528 27 C 6.393332 3.626438 2.350763 2.643261 3.598119 28 C 7.550678 4.080504 1.347531 4.028816 4.538726 29 C 7.773980 3.622015 2.354425 4.942311 4.899529 30 C 6.841810 2.350210 3.611907 4.792979 4.384769 31 C 5.523943 1.360945 4.067555 3.679544 3.375477 32 H 8.290548 6.297959 5.972001 4.878435 3.123911 33 H 6.256976 2.776125 5.703440 4.658893 2.134298 34 H 4.171533 4.771936 5.737736 0.973877 3.429452 35 H 2.828990 2.318108 6.167375 3.359177 4.031255 36 H 2.444414 7.115957 10.619333 6.085786 6.870233 37 H 4.402561 8.689999 11.473110 6.700205 7.609375 38 H 6.755819 10.769094 12.830831 8.102949 9.167969 39 H 7.133256 9.699535 9.894923 5.822997 7.706535 40 H 4.942920 7.309508 8.050203 3.615230 5.762592 41 H 6.558309 4.515292 2.590959 2.248436 3.842275 42 H 8.804990 4.510469 2.596652 5.985956 5.856895 43 H 7.268306 2.562522 4.511523 5.761671 5.061116 44 H 3.721321 2.354245 6.368913 3.362165 2.057401 45 H 3.610074 3.924324 6.696462 2.602606 2.065179 46 H 4.261183 4.763143 5.513925 2.579528 5.223259 47 H 3.561157 4.511097 6.537342 3.915935 5.947247 48 H 4.658375 3.647169 4.818828 3.285173 5.187143 6 7 8 9 10 6 N 0.000000 7 N 2.277076 0.000000 8 N 4.860562 6.723534 0.000000 9 N 9.885543 12.123763 7.632906 0.000000 10 C 1.326711 1.359345 6.167833 10.959255 0.000000 11 C 2.215027 1.322801 5.803225 11.828869 2.083406 12 C 2.448373 3.601795 3.330195 10.003178 3.474887 13 C 3.205254 4.408650 2.985450 10.043516 4.215511 14 C 4.648700 5.826913 2.474697 10.052170 5.714932 15 C 5.694549 6.874163 3.149029 10.341886 6.713747 16 C 4.972030 6.488046 1.307098 8.894512 6.194498 17 C 6.464565 8.141180 2.311178 7.761653 7.733540 18 C 5.750072 7.663058 1.378948 6.862693 7.067149 19 C 8.946978 11.193174 6.481098 1.169169 10.074308 20 C 6.244182 8.347715 2.458064 5.399036 7.553139 21 C 7.294111 9.364596 3.740219 4.834651 8.569284 22 C 8.046889 10.198652 4.881440 3.514068 9.278977 23 C 7.888279 10.127519 5.089265 2.593092 9.084500 24 C 6.927335 9.195467 4.239463 3.515305 8.131221 25 C 6.044175 8.267166 2.855942 4.836891 7.318592 26 C 3.636855 4.128102 4.445122 11.405040 4.243525 27 C 3.946597 4.391283 5.223800 11.635581 4.355519 28 C 4.911812 4.782459 6.572178 12.967414 5.000188 29 C 5.543850 4.950571 7.233925 14.023735 5.510977 30 C 5.322796 4.705520 6.698774 13.842382 5.414413 31 C 4.426843 4.285970 5.365969 12.596100 4.805916 32 H 2.100344 2.148889 6.891534 10.983274 1.081438 33 H 3.241732 2.153787 6.144005 12.583908 3.145729 34 H 3.453573 5.374180 2.003527 8.224520 4.691443 35 H 5.081062 5.894940 3.324621 10.952109 6.022873 36 H 7.353162 9.004602 3.354691 7.716844 8.603736 37 H 7.709694 9.650126 4.089232 5.638152 8.970587 38 H 8.939390 11.048568 5.844099 3.494683 10.145411 39 H 7.087160 9.360920 4.875363 3.497369 8.218800 40 H 5.456862 7.661118 2.496021 5.651601 6.718545 41 H 3.854708 4.728236 4.984604 10.864672 4.375717 42 H 6.452485 5.622579 8.308584 15.038873 6.268812 43 H 6.103571 5.223792 7.451058 14.731054 6.111648 44 H 3.297728 3.922823 3.824604 10.736876 4.121065 45 H 2.628646 4.224537 2.734325 9.028029 3.833373 46 H 5.625592 7.051316 2.956913 9.606627 6.691904 47 H 6.661041 7.842427 3.453526 10.519689 7.715411 48 H 5.892943 6.772272 4.156748 11.300233 6.750443 11 12 13 14 15 11 C 0.000000 12 C 2.515895 0.000000 13 C 3.428969 1.551566 0.000000 14 C 4.708727 2.536086 1.563851 0.000000 15 C 5.858562 3.902190 2.550779 1.528009 0.000000 16 C 5.395582 2.910384 2.515009 1.500237 2.483934 17 C 7.098919 4.665273 4.790302 3.907887 4.700869 18 C 6.752652 4.300402 4.266966 3.664482 4.344322 19 C 10.825511 8.916737 8.951790 8.914354 9.235765 20 C 7.605506 5.292561 5.290078 4.924817 5.461027 21 C 8.636572 6.387351 6.565174 6.147674 6.742058 22 C 9.597865 7.465823 7.632989 7.344479 7.854663 23 C 9.654629 7.627136 7.653626 7.541873 7.913450 24 C 8.746017 6.739390 6.595087 6.587941 6.859429 25 C 7.684126 5.525269 5.329417 5.224420 5.556056 26 C 3.249032 2.522244 1.519420 2.531635 3.013904 27 C 3.891664 3.607184 2.533417 3.605344 3.645293 28 C 4.454131 4.743008 3.805560 4.754159 4.659194 29 C 4.510244 5.090243 4.347647 5.119008 5.138791 30 C 3.956015 4.385429 3.843074 4.429501 4.713390 31 C 3.282918 3.094037 2.554087 3.137014 3.689606 32 H 3.127367 4.463942 5.113209 6.634787 7.549962 33 H 1.081863 2.836174 3.691870 4.728067 5.890620 34 H 4.675074 2.638262 1.925445 2.495071 3.040031 35 H 4.662926 2.758843 2.164263 1.094559 2.151669 36 H 7.968104 5.605781 5.842370 4.944168 5.711285 37 H 8.836471 6.577102 6.874030 6.320318 7.015211 38 H 10.449243 8.352441 8.608258 8.279576 8.828230 39 H 9.029039 7.175656 6.922906 7.061041 7.207866 40 H 7.097910 4.990369 4.578506 4.591407 4.798327 41 H 4.378517 3.859590 2.731696 3.842051 3.761052 42 H 5.326760 6.138010 5.431115 6.169471 6.105883 43 H 4.453994 5.054865 4.690648 5.111969 5.450015 44 H 2.657485 1.092012 2.190754 2.685157 4.146839 45 H 3.294611 1.092602 2.170789 2.845994 4.222769 46 H 6.171816 4.192522 2.779610 2.164954 1.092502 47 H 6.761100 4.700324 3.506706 2.170219 1.092303 48 H 5.799542 4.238788 2.807905 2.169756 1.093041 16 17 18 19 20 16 C 0.000000 17 C 2.429895 0.000000 18 C 2.226842 1.375355 0.000000 19 C 7.734599 6.606344 5.693525 0.000000 20 C 3.590452 2.532582 1.463705 4.229868 0.000000 21 C 4.723039 3.010523 2.498981 3.714397 1.404199 22 C 5.977636 4.391725 3.769357 2.450823 2.425916 23 C 6.326721 5.207448 4.269605 1.423923 2.805945 24 C 5.537481 4.951718 3.761052 2.451023 2.426061 25 C 4.153704 3.776002 2.485125 3.715826 1.403523 26 C 3.852290 6.212038 5.754655 10.339423 6.779576 27 C 4.872571 7.235086 6.584549 10.632859 7.428242 28 C 6.123207 8.519445 7.934570 11.982616 8.809420 29 C 6.565285 8.951448 8.558804 12.999614 9.580127 30 C 5.852284 8.153814 7.944995 12.769845 9.094199 31 C 4.508537 6.789066 6.584369 11.504927 7.752829 32 H 7.060398 8.514131 7.747775 10.180699 8.068621 33 H 5.516771 7.242324 7.080945 11.543715 8.083422 34 H 2.494172 4.255613 3.248161 7.159802 3.857051 35 H 2.115533 4.248898 4.326995 9.800448 5.695693 36 H 3.488790 1.080452 2.218828 6.601765 2.937980 37 H 4.833411 2.704922 2.725965 4.580211 2.163480 38 H 6.867563 5.048869 4.643641 2.673050 3.409415 39 H 6.178475 5.896304 4.631529 2.673855 3.409545 40 H 3.770725 4.055795 2.686741 4.590862 2.152041 41 H 4.903599 7.164326 6.333792 9.905361 6.995544 42 H 7.629452 10.017579 9.636994 14.028890 10.654578 43 H 6.493121 8.695732 8.631742 13.640887 9.852353 44 H 3.086282 4.703314 4.656769 9.626796 5.809874 45 H 2.637037 3.935553 3.486416 7.939194 4.365162 46 H 2.766992 4.826773 4.181824 8.537916 5.061147 47 H 2.708890 4.544550 4.408768 9.406033 5.572374 48 H 3.437377 5.731308 5.398755 10.210682 6.507196 21 22 23 24 25 21 C 0.000000 22 C 1.383451 0.000000 23 C 2.413070 1.404465 0.000000 24 C 2.788494 2.427401 1.403124 0.000000 25 C 2.414617 2.789025 2.413438 1.384898 0.000000 26 C 8.074600 9.124136 9.076648 7.949427 6.725828 27 C 8.783431 9.706419 9.464026 8.223072 7.119157 28 C 10.164462 11.092513 10.833520 9.575259 8.491785 29 C 10.893705 11.919385 11.789440 10.590579 9.428852 30 C 10.339273 11.459243 11.489600 10.387575 9.143016 31 C 8.976004 10.115222 10.199826 9.146100 7.873110 32 H 9.048747 9.624287 9.309534 8.356696 7.695316 33 H 9.093012 10.149324 10.314747 9.439769 8.297739 34 H 5.217767 6.101495 5.917167 4.760107 3.567456 35 H 6.809387 8.078147 8.404605 7.536488 6.159363 36 H 2.898322 4.226777 5.275030 5.302379 4.311188 37 H 1.085498 2.131496 3.391260 3.873890 3.403667 38 H 2.146366 1.084704 2.159082 3.409589 3.873711 39 H 3.873305 3.409874 2.157901 1.084823 2.147600 40 H 3.396681 3.873542 3.397142 2.142518 1.084541 41 H 8.372023 9.182256 8.806509 7.509774 6.504790 42 H 11.973486 12.990838 12.836001 11.618466 10.476251 43 H 11.046185 12.216992 12.333194 11.281444 10.006559 44 H 6.799796 7.974808 8.297133 7.511361 6.252264 45 H 5.389203 6.443277 6.650473 5.853200 4.671542 46 H 6.404259 7.387818 7.278556 6.132918 4.911237 47 H 6.747100 7.898696 8.071118 7.123993 5.824451 48 H 7.807248 8.905568 8.911377 7.802130 6.526377 26 27 28 29 30 26 C 0.000000 27 C 1.395687 0.000000 28 C 2.408116 1.386677 0.000000 29 C 2.828354 2.432058 1.386652 0.000000 30 C 2.446272 2.789583 2.382687 1.390873 0.000000 31 C 1.395114 2.379496 2.720054 2.393829 1.385067 32 H 5.131116 5.028713 5.591996 6.206637 6.282174 33 H 3.339694 4.173713 4.574899 4.313087 3.495635 34 H 3.189846 3.604979 4.991031 5.874647 5.631777 35 H 2.729447 3.991342 4.940070 5.002439 4.065923 36 H 7.256320 8.305637 9.582803 9.978162 9.130909 37 H 8.385150 9.230282 10.592800 11.206569 10.530014 38 H 10.112509 10.740701 12.127350 12.922188 12.414410 39 H 8.167556 8.259036 9.564365 10.674986 10.612051 40 H 5.884164 6.159237 7.515553 8.508331 8.317977 41 H 2.148998 1.082543 2.147987 3.406750 3.871999 42 H 3.911870 3.407594 2.148539 1.083736 2.164210 43 H 3.413009 3.872998 3.380547 2.164350 1.083983 44 H 2.883715 4.165431 5.138088 5.202536 4.241889 45 H 3.452396 4.429199 5.663286 6.124620 5.460277 46 H 3.367511 3.679354 4.789697 5.530296 5.330654 47 H 4.012598 4.695827 5.622342 5.982655 5.465940 48 H 2.673475 3.131524 3.899439 4.278970 3.953897 31 32 33 34 35 31 C 0.000000 32 H 5.769798 0.000000 33 H 2.921623 4.161580 0.000000 34 H 4.429044 5.329492 5.229074 0.000000 35 H 2.808452 7.022405 4.433508 3.506027 0.000000 36 H 7.770108 9.365956 8.081670 5.296282 5.189410 37 H 9.149606 9.525570 9.188814 5.769117 6.830279 38 H 11.056475 10.477587 10.977773 7.139266 8.952045 39 H 9.442389 8.332040 9.793279 5.014013 8.070969 40 H 7.103189 7.104543 7.729792 2.718073 5.607992 41 H 3.368865 4.894042 4.865071 3.167916 4.476254 42 H 3.388112 6.880562 5.078222 6.928436 6.007028 43 H 2.136654 7.001125 3.766536 6.552696 4.548756 44 H 2.962484 5.170837 2.560204 3.553539 2.464168 45 H 4.145768 4.703571 3.728379 2.414628 3.244578 46 H 4.338648 7.415838 6.381782 2.595042 3.061113 47 H 4.487498 8.574359 6.704316 3.872749 2.512667 48 H 3.169787 7.587156 5.748535 3.686644 2.477277 36 37 38 39 40 36 H 0.000000 37 H 2.232417 0.000000 38 H 4.673129 2.455968 0.000000 39 H 6.325326 4.958679 4.304837 0.000000 40 H 4.796650 4.300507 4.958237 2.472933 0.000000 41 H 8.240623 8.930253 10.239929 7.440440 5.493060 42 H 11.039500 12.289122 13.998080 11.664960 9.537672 43 H 9.618526 11.151454 13.138295 11.560623 9.228589 44 H 5.561970 6.822068 8.795525 8.041170 5.807307 45 H 4.831328 5.590118 7.306844 6.367813 4.283646 46 H 5.850889 6.834369 8.406415 6.368859 4.053444 47 H 5.452785 6.920168 8.816289 7.554052 5.194286 48 H 6.739228 8.086096 9.891621 8.070649 5.696891 41 42 43 44 45 41 H 0.000000 42 H 4.290867 0.000000 43 H 4.955496 2.523135 0.000000 44 H 4.627814 6.211327 4.702605 0.000000 45 H 4.470814 7.181935 6.132696 1.771567 0.000000 46 H 3.475225 6.491622 6.183179 4.678180 4.363460 47 H 4.834234 6.899201 6.074453 4.791742 4.919194 48 H 3.440017 5.179212 4.689712 4.427539 4.787652 46 47 48 46 H 0.000000 47 H 1.773243 0.000000 48 H 1.771803 1.770518 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): 0.2419194 0.0696878 0.0645811 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 3124.6912995944 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-28393.chk" B after Tr= 0.000053 -0.000043 0.000037 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2372 1652. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3025 1509. Error on total polarization charges = 0.00904 SCF Done: E(RM06L) = -1795.28692322 A.U. after 5 cycles NFock= 5 Conv=0.50D-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 0.000000888 0.000000173 0.000001678 2 9 -0.000001469 0.000000343 0.000001400 3 9 -0.000003161 0.000000570 -0.000000752 4 8 -0.000000618 0.000000092 -0.000000790 5 7 -0.000000168 -0.000000448 -0.000000118 6 7 0.000000045 0.000000344 -0.000000556 7 7 -0.000000489 0.000000222 -0.000000507 8 7 0.000000973 -0.000000026 0.000000619 9 7 0.000003356 -0.000000897 -0.000002036 10 6 -0.000000055 -0.000000418 -0.000001195 11 6 -0.000000552 0.000000279 -0.000000009 12 6 -0.000000101 0.000000559 0.000000457 13 6 -0.000000403 -0.000000125 0.000000228 14 6 -0.000000524 0.000000190 0.000000620 15 6 -0.000001084 0.000000281 0.000000724 16 6 -0.000000515 -0.000000013 0.000000817 17 6 0.000001326 -0.000000278 0.000001209 18 6 0.000001143 -0.000000122 0.000000219 19 6 0.000002704 -0.000000533 -0.000001876 20 6 0.000001640 -0.000000302 -0.000000023 21 6 0.000002280 -0.000000381 0.000000211 22 6 0.000002729 -0.000000588 -0.000000330 23 6 0.000002508 -0.000000585 -0.000001188 24 6 0.000001875 -0.000000496 -0.000001322 25 6 0.000001345 -0.000000414 -0.000000811 26 6 -0.000001455 0.000000280 0.000000453 27 6 -0.000001957 0.000000284 -0.000000433 28 6 -0.000001866 0.000000178 -0.000000811 29 6 -0.000002932 0.000000570 0.000000361 30 6 -0.000002345 0.000000544 0.000000687 31 6 -0.000001177 0.000000313 0.000000680 32 1 -0.000000104 -0.000000134 -0.000001622 33 1 -0.000000696 0.000000091 0.000000550 34 1 -0.000000154 -0.000000024 -0.000000395 35 1 -0.000000656 0.000000275 0.000001275 36 1 0.000001754 -0.000000272 0.000001461 37 1 0.000002564 -0.000000363 0.000000576 38 1 0.000003280 -0.000000627 -0.000000363 39 1 0.000001537 -0.000000458 -0.000001842 40 1 0.000000796 -0.000000221 -0.000000875 41 1 -0.000001562 0.000000162 -0.000000812 42 1 -0.000003197 0.000000592 0.000000107 43 1 -0.000002350 0.000000556 0.000001197 44 1 0.000000137 0.000000063 0.000000955 45 1 0.000000427 -0.000000116 0.000000173 46 1 -0.000000995 0.000000211 0.000000173 47 1 -0.000001035 0.000000305 0.000001157 48 1 -0.000001687 0.000000361 0.000000680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003356 RMS 0.000001138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000450 RMS 0.000000085 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 9 10 11 12 15 13 18 17 19 20 21 22 23 24 25 26 27 28 29 30 31 34 DE= -3.74D-10 DEPred=-3.36D-10 R= 1.11D+00 Trust test= 1.11D+00 RLast= 4.91D-04 DXMaxT set to 7.07D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 -1 0 -1 -1 ITU= -1 1 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00171 0.00284 0.00314 0.00467 0.00569 Eigenvalues --- 0.00779 0.00883 0.01004 0.01328 0.01626 Eigenvalues --- 0.01662 0.01821 0.01895 0.02016 0.02047 Eigenvalues --- 0.02095 0.02121 0.02131 0.02174 0.02178 Eigenvalues --- 0.02188 0.02208 0.02211 0.02218 0.02230 Eigenvalues --- 0.02240 0.02253 0.02258 0.02262 0.02396 Eigenvalues --- 0.02458 0.02629 0.03372 0.03773 0.04527 Eigenvalues --- 0.04781 0.05051 0.05354 0.05555 0.05607 Eigenvalues --- 0.05633 0.05889 0.06274 0.06977 0.07135 Eigenvalues --- 0.07548 0.08407 0.09062 0.09367 0.12594 Eigenvalues --- 0.15002 0.15241 0.15624 0.15864 0.15991 Eigenvalues --- 0.15997 0.16002 0.16004 0.16007 0.16008 Eigenvalues --- 0.16024 0.16075 0.16121 0.16477 0.16668 Eigenvalues --- 0.18955 0.20082 0.20561 0.21632 0.22041 Eigenvalues --- 0.22276 0.22886 0.22999 0.23590 0.23725 Eigenvalues --- 0.24267 0.24528 0.24750 0.24944 0.24991 Eigenvalues --- 0.25014 0.25459 0.25605 0.26204 0.26388 Eigenvalues --- 0.28448 0.29536 0.29752 0.30659 0.31698 Eigenvalues --- 0.33542 0.33932 0.34370 0.34495 0.34557 Eigenvalues --- 0.34645 0.34804 0.35050 0.35279 0.35386 Eigenvalues --- 0.35405 0.35434 0.35463 0.35487 0.35533 Eigenvalues --- 0.35719 0.35949 0.36268 0.37084 0.38552 Eigenvalues --- 0.39014 0.40014 0.41466 0.41778 0.42263 Eigenvalues --- 0.43039 0.44177 0.45053 0.45198 0.45939 Eigenvalues --- 0.46545 0.46786 0.46953 0.47211 0.47552 Eigenvalues --- 0.47884 0.48685 0.49424 0.50018 0.50594 Eigenvalues --- 0.51692 0.53163 0.53615 0.54559 0.58481 Eigenvalues --- 0.62570 0.66136 1.22421 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-8.81579517D-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= 1.71134969D-03 Quartic linear search produced a step of 0.02915. Iteration 1 RMS(Cart)= 0.00001395 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 3.29343 -0.00000 -0.00000 0.00000 0.00000 3.29343 R2 3.23630 -0.00000 0.00000 -0.00000 -0.00000 3.23630 R3 2.57181 0.00000 0.00000 0.00000 0.00000 2.57181 R4 2.54646 -0.00000 -0.00000 -0.00000 -0.00000 2.54646 R5 2.66427 -0.00000 -0.00000 -0.00000 -0.00000 2.66427 R6 1.84036 0.00000 0.00000 0.00000 0.00000 1.84036 R7 2.56758 0.00000 -0.00000 0.00000 0.00000 2.56758 R8 2.55043 0.00000 -0.00000 0.00000 0.00000 2.55043 R9 2.73185 -0.00000 0.00000 -0.00000 -0.00000 2.73185 R10 2.50712 -0.00000 0.00000 0.00000 0.00000 2.50712 R11 2.56879 0.00000 -0.00000 -0.00000 -0.00000 2.56879 R12 2.49973 0.00000 -0.00000 0.00000 0.00000 2.49973 R13 2.47006 0.00000 0.00000 0.00000 0.00000 2.47006 R14 2.60583 -0.00000 -0.00000 -0.00000 -0.00000 2.60583 R15 2.20941 0.00000 0.00000 0.00000 0.00000 2.20941 R16 2.04362 0.00000 -0.00000 0.00000 -0.00000 2.04362 R17 2.04443 0.00000 0.00000 0.00000 0.00000 2.04443 R18 2.93204 0.00000 -0.00000 0.00000 0.00000 2.93204 R19 2.06360 -0.00000 -0.00000 -0.00000 -0.00000 2.06360 R20 2.06472 -0.00000 -0.00000 -0.00000 -0.00000 2.06472 R21 2.95525 -0.00000 -0.00000 -0.00000 -0.00000 2.95525 R22 2.87129 -0.00000 0.00000 0.00000 0.00000 2.87129 R23 2.88752 -0.00000 0.00000 -0.00000 0.00000 2.88752 R24 2.83504 0.00000 0.00000 0.00000 0.00000 2.83504 R25 2.06842 0.00000 0.00000 0.00000 0.00000 2.06842 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59904 -0.00000 0.00000 -0.00000 -0.00000 2.59904 R30 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R31 2.76600 0.00000 0.00000 -0.00000 -0.00000 2.76600 R32 2.69082 -0.00000 0.00000 -0.00000 -0.00000 2.69082 R33 2.65355 0.00000 0.00000 -0.00000 -0.00000 2.65355 R34 2.65227 0.00000 -0.00000 0.00000 0.00000 2.65227 R35 2.61434 -0.00000 -0.00000 0.00000 0.00000 2.61434 R36 2.05129 -0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65405 0.00000 0.00000 0.00000 0.00000 2.65405 R38 2.04979 -0.00000 -0.00000 -0.00000 -0.00000 2.04979 R39 2.65152 0.00000 -0.00000 0.00000 0.00000 2.65152 R40 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R41 2.05002 -0.00000 -0.00000 -0.00000 -0.00000 2.05002 R42 2.04949 -0.00000 -0.00000 0.00000 0.00000 2.04949 R43 2.63747 0.00000 0.00000 -0.00000 -0.00000 2.63747 R44 2.63638 -0.00000 -0.00000 0.00000 0.00000 2.63638 R45 2.62044 0.00000 -0.00000 0.00000 0.00000 2.62044 R46 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 R47 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R48 2.62837 -0.00000 -0.00000 -0.00000 -0.00000 2.62837 R49 2.04796 0.00000 0.00000 0.00000 0.00000 2.04796 R50 2.61740 0.00000 0.00000 -0.00000 -0.00000 2.61740 R51 2.04843 -0.00000 -0.00000 -0.00000 -0.00000 2.04843 A1 1.55976 0.00000 0.00000 -0.00000 -0.00000 1.55976 A2 1.85545 -0.00000 -0.00000 -0.00000 -0.00000 1.85545 A3 1.91534 -0.00000 0.00000 -0.00000 -0.00000 1.91534 A4 2.12237 0.00000 0.00000 0.00000 0.00000 2.12237 A5 2.23923 -0.00000 -0.00000 0.00000 0.00000 2.23923 A6 1.77466 0.00000 -0.00000 0.00000 -0.00000 1.77466 A7 1.77889 -0.00000 0.00000 -0.00000 -0.00000 1.77889 A8 1.95430 -0.00000 -0.00000 -0.00000 -0.00000 1.95430 A9 2.02333 -0.00000 -0.00000 0.00000 0.00000 2.02333 A10 2.11342 0.00000 0.00000 -0.00000 -0.00000 2.11342 A11 2.14639 -0.00000 -0.00000 -0.00000 -0.00000 2.14639 A12 1.93249 -0.00000 -0.00000 0.00000 0.00000 1.93249 A13 2.13570 -0.00000 -0.00000 -0.00000 -0.00000 2.13570 A14 2.21485 0.00000 0.00000 0.00000 0.00000 2.21485 A15 1.96968 0.00000 -0.00000 0.00000 -0.00000 1.96968 A16 1.87661 -0.00000 -0.00000 -0.00000 -0.00000 1.87661 A17 1.88667 0.00000 0.00000 0.00000 0.00000 1.88667 A18 1.93263 0.00000 -0.00000 0.00000 0.00000 1.93263 A19 1.90470 -0.00000 0.00000 -0.00000 -0.00000 1.90470 A20 1.89148 -0.00000 -0.00000 -0.00000 -0.00000 1.89148 A21 1.91701 0.00000 0.00000 0.00000 0.00000 1.91701 A22 1.92626 0.00000 0.00000 -0.00000 -0.00000 1.92626 A23 1.86455 -0.00000 -0.00000 -0.00000 -0.00000 1.86455 A24 1.90215 -0.00000 0.00000 0.00000 0.00000 1.90215 A25 1.92735 0.00000 -0.00000 0.00000 0.00000 1.92735 A26 1.92648 -0.00000 -0.00000 -0.00000 -0.00000 1.92648 A27 1.94031 0.00000 -0.00000 0.00000 0.00000 1.94031 A28 1.92533 0.00000 0.00000 -0.00000 0.00000 1.92533 A29 1.87957 -0.00000 -0.00000 -0.00000 -0.00000 1.87957 A30 1.92365 -0.00000 -0.00000 -0.00000 -0.00000 1.92365 A31 1.90487 0.00000 -0.00000 0.00000 0.00000 1.90487 A32 1.88875 0.00000 -0.00000 0.00000 0.00000 1.88875 A33 1.92521 0.00000 -0.00000 -0.00000 -0.00000 1.92521 A34 1.93271 -0.00000 0.00000 -0.00000 -0.00000 1.93271 A35 1.93130 0.00000 0.00000 0.00000 0.00000 1.93130 A36 1.89386 0.00000 0.00000 0.00000 0.00000 1.89386 A37 1.89067 -0.00000 0.00000 -0.00000 -0.00000 1.89067 A38 1.88891 -0.00000 -0.00000 0.00000 0.00000 1.88891 A39 1.98721 0.00000 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2.09630 A58 2.09823 -0.00000 0.00000 -0.00000 -0.00000 2.09823 A59 2.08865 0.00000 -0.00000 0.00000 0.00000 2.08865 A60 2.09285 -0.00000 -0.00000 -0.00000 -0.00000 2.09285 A61 2.09015 0.00000 0.00000 -0.00000 -0.00000 2.09015 A62 2.10018 0.00000 -0.00000 0.00000 0.00000 2.10018 A63 2.11057 -0.00000 0.00000 -0.00000 -0.00000 2.11057 A64 2.08041 -0.00000 0.00000 -0.00000 -0.00000 2.08041 A65 2.09218 0.00000 -0.00000 0.00000 0.00000 2.09218 A66 2.10559 -0.00000 -0.00000 -0.00000 -0.00000 2.10559 A67 2.13537 0.00000 0.00000 0.00000 0.00000 2.13537 A68 2.04196 -0.00000 -0.00000 0.00000 0.00000 2.04196 A69 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A70 2.08961 -0.00000 -0.00000 -0.00000 -0.00000 2.08961 A71 2.10131 -0.00000 -0.00000 0.00000 0.00000 2.10131 A72 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 A73 2.07477 0.00000 0.00000 0.00000 0.00000 2.07477 A74 2.13894 -0.00000 -0.00000 -0.00000 -0.00000 2.13894 A75 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 A76 2.10062 -0.00000 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0.00000 0.00000 -0.00409 D118 3.13194 0.00000 -0.00000 0.00000 0.00000 3.13194 D119 -3.14058 -0.00000 0.00000 -0.00000 -0.00000 -3.14058 D120 -0.00455 0.00000 -0.00000 0.00000 0.00000 -0.00455 D121 3.11434 0.00000 0.00000 0.00000 0.00000 3.11434 D122 -0.00099 -0.00000 -0.00000 -0.00000 -0.00000 -0.00099 D123 -0.02181 0.00000 0.00000 0.00000 0.00000 -0.02181 D124 -3.13714 -0.00000 -0.00000 -0.00000 -0.00000 -3.13714 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.350022D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889672 8.119416 6.736371 2 9 0 -1.800405 10.944557 2.998097 3 9 0 2.388506 9.343136 -0.059906 4 8 0 1.183677 8.321239 4.464975 5 7 0 1.090545 11.287192 4.951606 6 7 0 2.380330 11.054770 5.310095 7 7 0 2.211475 12.976308 4.100030 8 7 0 -0.463714 7.306566 6.529694 9 7 0 3.547365 3.961501 12.095934 10 6 0 2.999987 12.099129 4.775771 11 6 0 1.016206 12.424398 4.228601 12 6 0 0.045007 10.325129 5.218332 13 6 0 0.055819 9.132672 4.225714 14 6 0 -1.258605 8.305597 4.409739 15 6 0 -1.273269 7.081872 3.494809 16 6 0 -1.412804 7.884442 5.841368 17 6 0 -2.155790 7.391290 8.101714 18 6 0 -0.861303 7.022426 7.819145 19 6 0 2.796129 4.484016 11.368213 20 6 0 0.074055 6.373919 8.739457 21 6 0 -0.235431 6.215444 10.099927 22 6 0 0.650151 5.596675 10.964108 23 6 0 1.880378 5.120060 10.482547 24 6 0 2.202563 5.275762 9.125819 25 6 0 1.307177 5.895399 8.270088 26 6 0 0.169784 9.633870 2.795872 27 6 0 1.242634 9.248763 1.990498 28 6 0 1.342336 9.732676 0.694828 29 6 0 0.408848 10.600438 0.148575 30 6 0 -0.661895 10.997115 0.942733 31 6 0 -0.758883 10.511882 2.236392 32 1 0 4.067039 12.233454 4.889191 33 1 0 0.080190 12.804400 3.841431 34 1 0 1.025747 7.877943 5.317609 35 1 0 -2.100003 8.956510 4.152017 36 1 0 -2.712272 7.262751 9.018874 37 1 0 -1.175987 6.589478 10.492047 38 1 0 0.401731 5.481710 12.013705 39 1 0 3.152324 4.907941 8.752317 40 1 0 1.554413 6.010316 7.220374 41 1 0 1.994362 8.576084 2.383320 42 1 0 0.522283 10.957527 -0.868333 43 1 0 -1.417958 11.680538 0.573517 44 1 0 -0.908598 10.855466 5.175076 45 1 0 0.182930 9.946823 6.234030 46 1 0 -0.411539 6.443125 3.702135 47 1 0 -2.183090 6.496689 3.646174 48 1 0 -1.232126 7.384596 2.445331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810677 0.000000 3 F 8.691722 5.427974 0.000000 4 O 4.668205 4.235360 4.792749 0.000000 5 N 5.390948 3.505880 5.529857 3.007051 0.000000 6 N 6.198668 4.778706 5.636193 3.101354 1.358705 7 N 7.520730 4.630059 5.525971 4.781131 2.198813 8 N 2.566849 5.243463 7.463619 2.829580 4.555378 9 N 9.351397 12.654342 13.344265 9.100872 10.523456 10 C 7.373611 5.247564 5.599391 4.203335 2.082337 11 C 6.330692 3.411359 5.456068 4.113372 1.349630 12 C 3.972651 2.952741 5.857994 2.424807 1.445634 13 C 4.000750 2.869763 4.883878 1.409870 2.497906 14 C 2.847501 3.041445 5.861368 2.442957 3.834323 15 C 3.767888 3.930003 5.581927 2.917847 5.039304 16 C 1.742808 4.195084 7.169574 2.971021 4.317076 17 C 1.712575 6.228878 9.543185 5.024213 5.969918 18 C 2.547561 6.285501 8.833255 4.137549 5.497337 19 C 8.185256 11.529334 12.424939 8.060953 9.506053 20 C 3.980300 7.574137 9.570879 4.826439 6.286598 21 C 4.688669 8.674656 10.949416 6.180689 7.347520 22 C 6.063689 9.902646 11.772287 7.067293 8.290121 23 C 6.766339 10.172999 11.368196 6.851577 8.321577 24 C 6.302911 9.257860 10.047669 5.660081 7.402562 25 C 4.991200 7.933785 9.079921 4.514292 6.334878 26 C 5.213576 2.374961 3.628046 2.353059 2.868531 27 C 6.393331 3.626439 2.350763 2.643258 3.598122 28 C 7.550678 4.080505 1.347530 4.028813 4.538731 29 C 7.773980 3.622015 2.354425 4.942309 4.899536 30 C 6.841812 2.350210 3.611907 4.792978 4.384775 31 C 5.523945 1.360945 4.067555 3.679543 3.375482 32 H 8.290549 6.297967 5.972016 4.878438 3.123911 33 H 6.256983 2.776124 5.703429 4.658886 2.134298 34 H 4.171534 4.771938 5.737732 0.973877 3.429451 35 H 2.828991 2.318107 6.167373 3.359177 4.031255 36 H 2.444415 7.115964 10.619331 6.085787 6.870240 37 H 4.402559 8.689989 11.473097 6.700194 7.609347 38 H 6.755818 10.769090 12.830821 8.102943 9.167951 39 H 7.133255 9.699552 9.894931 5.823013 7.706567 40 H 4.942919 7.309525 8.050210 3.615250 5.762629 41 H 6.558306 4.515293 2.590960 2.248431 3.842276 42 H 8.804990 4.510469 2.596652 5.985953 5.856902 43 H 7.268308 2.562523 4.511523 5.761670 5.061124 44 H 3.721326 2.354251 6.368915 3.362166 2.057401 45 H 3.610076 3.924328 6.696464 2.602608 2.065179 46 H 4.261184 4.763141 5.513916 2.579526 5.223258 47 H 3.561154 4.511095 6.537337 3.915934 5.947248 48 H 4.658374 3.647165 4.818824 3.285174 5.187145 6 7 8 9 10 6 N 0.000000 7 N 2.277076 0.000000 8 N 4.860560 6.723532 0.000000 9 N 9.885547 12.123771 7.632906 0.000000 10 C 1.326711 1.359345 6.167830 10.959261 0.000000 11 C 2.215027 1.322801 5.803223 11.828877 2.083406 12 C 2.448373 3.601795 3.330194 10.003184 3.474887 13 C 3.205260 4.408649 2.985448 10.043519 4.215513 14 C 4.648703 5.826913 2.474697 10.052170 5.714934 15 C 5.694555 6.874161 3.149030 10.341884 6.713750 16 C 4.972032 6.488047 1.307098 8.894512 6.194498 17 C 6.464565 8.141185 2.311178 7.761650 7.733542 18 C 5.750070 7.663059 1.378947 6.862692 7.067149 19 C 8.946981 11.193181 6.481098 1.169169 10.074313 20 C 6.244181 8.347717 2.458064 5.399035 7.553139 21 C 7.294091 9.364582 3.740217 4.834650 8.569266 22 C 8.046874 10.198641 4.881439 3.514068 9.278963 23 C 7.888281 10.127525 5.089265 2.593092 9.084503 24 C 6.927357 9.195489 4.239465 3.515304 8.131244 25 C 6.044197 8.267188 2.855944 4.836890 7.318614 26 C 3.636866 4.128102 4.445120 11.405042 4.243531 27 C 3.946611 4.391283 5.223797 11.635582 4.355527 28 C 4.911828 4.782463 6.572175 12.967415 5.000200 29 C 5.543866 4.950577 7.233923 14.023736 5.510990 30 C 5.322810 4.705527 6.698773 13.842385 5.414424 31 C 4.426854 4.285974 5.365969 12.596104 4.805924 32 H 2.100344 2.148889 6.891531 10.983279 1.081438 33 H 3.241732 2.153788 6.144003 12.583918 3.145729 34 H 3.453575 5.374176 2.003526 8.224523 4.691441 35 H 5.081065 5.894940 3.324621 10.952110 6.022874 36 H 7.353165 9.004612 3.354691 7.716840 8.603741 37 H 7.709659 9.650097 4.089229 5.638153 8.970553 38 H 8.939364 11.048548 5.844097 3.494683 10.145386 39 H 7.087198 9.360957 4.875366 3.497368 8.218839 40 H 5.456905 7.661156 2.496025 5.651601 6.718587 41 H 3.854720 4.728234 4.984599 10.864671 4.375722 42 H 6.452501 5.622587 8.308581 15.038874 6.268826 43 H 6.103585 5.223801 7.451058 14.731058 6.111660 44 H 3.297726 3.922824 3.824605 10.736882 4.121065 45 H 2.628643 4.224538 2.734324 9.028036 3.833372 46 H 5.625597 7.051312 2.956914 9.606625 6.691904 47 H 6.661046 7.842426 3.453525 10.519683 7.715413 48 H 5.892953 6.772271 4.156750 11.300233 6.750448 11 12 13 14 15 11 C 0.000000 12 C 2.515895 0.000000 13 C 3.428966 1.551567 0.000000 14 C 4.708726 2.536087 1.563851 0.000000 15 C 5.858560 3.902191 2.550779 1.528009 0.000000 16 C 5.395583 2.910385 2.515009 1.500237 2.483934 17 C 7.098925 4.665277 4.790303 3.907887 4.700867 18 C 6.752655 4.300404 4.266965 3.664482 4.344321 19 C 10.825518 8.916743 8.951792 8.914354 9.235764 20 C 7.605509 5.292563 5.290078 4.924817 5.461026 21 C 8.636561 6.387341 6.565167 6.147672 6.742061 22 C 9.597857 7.465817 7.632985 7.344478 7.854666 23 C 9.654635 7.627141 7.653628 7.541873 7.913448 24 C 8.746038 6.739407 6.595096 6.587943 6.859424 25 C 7.684147 5.525287 5.329427 5.224422 5.556051 26 C 3.249029 2.522246 1.519420 2.531634 3.013902 27 C 3.891661 3.607185 2.533416 3.605341 3.645289 28 C 4.454130 4.743011 3.805560 4.754157 4.659189 29 C 4.510246 5.090247 4.347646 5.119005 5.138784 30 C 3.956019 4.385433 3.843075 4.429499 4.713385 31 C 3.282919 3.094040 2.554087 3.137013 3.689603 32 H 3.127366 4.463942 5.113212 6.634789 7.549965 33 H 1.081863 2.836173 3.691863 4.728063 5.890613 34 H 4.675070 2.638262 1.925445 2.495071 3.040032 35 H 4.662925 2.758843 2.164263 1.094559 2.151669 36 H 7.968115 5.605788 5.842372 4.944168 5.711281 37 H 8.836445 6.577080 6.874017 6.320314 7.015216 38 H 10.449227 8.352428 8.608251 8.279575 8.828234 39 H 9.029072 7.175681 6.922921 7.061045 7.207859 40 H 7.097945 4.990400 4.578524 4.591411 4.798317 41 H 4.378512 3.859590 2.731694 3.842048 3.761048 42 H 5.326763 6.138014 5.431115 6.169468 6.105876 43 H 4.454000 5.054870 4.690649 5.111968 5.450010 44 H 2.657486 1.092012 2.190755 2.685159 4.146841 45 H 3.294612 1.092602 2.170790 2.845994 4.222770 46 H 6.171811 4.192523 2.779609 2.164954 1.092502 47 H 6.761098 4.700324 3.506706 2.170219 1.092303 48 H 5.799539 4.238790 2.807906 2.169756 1.093042 16 17 18 19 20 16 C 0.000000 17 C 2.429895 0.000000 18 C 2.226842 1.375355 0.000000 19 C 7.734599 6.606342 5.693524 0.000000 20 C 3.590452 2.532581 1.463704 4.229867 0.000000 21 C 4.723038 3.010523 2.498981 3.714397 1.404199 22 C 5.977635 4.391724 3.769357 2.450823 2.425915 23 C 6.326720 5.207446 4.269604 1.423923 2.805945 24 C 5.537482 4.951716 3.761051 2.451023 2.426061 25 C 4.153705 3.776000 2.485125 3.715825 1.403523 26 C 3.852289 6.212038 5.754655 10.339425 6.779576 27 C 4.872569 7.235085 6.584546 10.632859 7.428240 28 C 6.123205 8.519444 7.934568 11.982616 8.809418 29 C 6.565284 8.951448 8.558802 12.999615 9.580125 30 C 5.852284 8.153816 7.944996 12.769848 9.094200 31 C 4.508537 6.789068 6.584370 11.504930 7.752830 32 H 7.060399 8.514132 7.747773 10.180703 8.068619 33 H 5.516772 7.242333 7.080949 11.543724 8.083427 34 H 2.494173 4.255614 3.248161 7.159805 3.857052 35 H 2.115534 4.248898 4.326995 9.800449 5.695693 36 H 3.488790 1.080452 2.218827 6.601761 2.937978 37 H 4.833407 2.704923 2.725963 4.580212 2.163479 38 H 6.867561 5.048869 4.643640 2.673050 3.409414 39 H 6.178477 5.896302 4.631529 2.673854 3.409545 40 H 3.770727 4.055792 2.686741 4.590862 2.152041 41 H 4.903595 7.164323 6.333787 9.905359 6.995540 42 H 7.629450 10.017578 9.636992 14.028891 10.654577 43 H 6.493122 8.695735 8.631744 13.640891 9.852354 44 H 3.086285 4.703319 4.656772 9.626802 5.809878 45 H 2.637038 3.935557 3.486418 7.939200 4.365165 46 H 2.766993 4.826772 4.181824 8.537915 5.061147 47 H 2.708888 4.544545 4.408764 9.406027 5.572370 48 H 3.437377 5.731306 5.398755 10.210682 6.507196 21 22 23 24 25 21 C 0.000000 22 C 1.383451 0.000000 23 C 2.413070 1.404465 0.000000 24 C 2.788495 2.427401 1.403124 0.000000 25 C 2.414618 2.789026 2.413438 1.384898 0.000000 26 C 8.074594 9.124132 9.076650 7.949435 6.725836 27 C 8.783424 9.706413 9.464026 8.223077 7.119161 28 C 10.164455 11.092508 10.833519 9.575263 8.491789 29 C 10.893699 11.919380 11.789440 10.590585 9.428857 30 C 10.339268 11.459239 11.489602 10.387583 9.143023 31 C 8.976000 10.115219 10.199829 9.146109 7.873119 32 H 9.048727 9.624270 9.309537 8.356719 7.695339 33 H 9.093005 10.149320 10.314755 9.439789 8.297758 34 H 5.217762 6.101492 5.917170 4.760116 3.567466 35 H 6.809384 8.078145 8.404605 7.536491 6.159366 36 H 2.898323 4.226776 5.275026 5.302374 4.311184 37 H 1.085498 2.131497 3.391260 3.873891 3.403667 38 H 2.146366 1.084704 2.159082 3.409589 3.873712 39 H 3.873306 3.409874 2.157900 1.084823 2.147600 40 H 3.396681 3.873542 3.397143 2.142519 1.084541 41 H 8.372014 9.182249 8.806507 7.509777 6.504793 42 H 11.973480 12.990833 12.836001 11.618471 10.476256 43 H 11.046181 12.216990 12.333197 11.281453 10.006568 44 H 6.799788 7.974802 8.297138 7.511377 6.252281 45 H 5.389191 6.443270 6.650478 5.853219 4.671563 46 H 6.404264 7.387822 7.278555 6.132912 4.911230 47 H 6.747103 7.898698 8.071113 7.123982 5.824439 48 H 7.807251 8.905571 8.911377 7.802127 6.526374 26 27 28 29 30 26 C 0.000000 27 C 1.395687 0.000000 28 C 2.408116 1.386677 0.000000 29 C 2.828354 2.432058 1.386652 0.000000 30 C 2.446272 2.789583 2.382688 1.390873 0.000000 31 C 1.395114 2.379496 2.720055 2.393829 1.385067 32 H 5.131123 5.028724 5.592010 6.206653 6.282187 33 H 3.339683 4.173701 4.574889 4.313078 3.495628 34 H 3.189845 3.604976 4.991028 5.874645 5.631776 35 H 2.729446 3.991340 4.940069 5.002437 4.065922 36 H 7.256322 8.305636 9.582803 9.978163 9.130913 37 H 8.385138 9.230268 10.592787 11.206557 10.530002 38 H 10.112501 10.740693 12.127342 12.922180 12.414403 39 H 8.167570 8.259047 9.564374 10.674997 10.612064 40 H 5.884179 6.159249 7.515563 8.508342 8.317990 41 H 2.148998 1.082544 2.147987 3.406750 3.871999 42 H 3.911869 3.407594 2.148539 1.083736 2.164210 43 H 3.413010 3.872998 3.380548 2.164350 1.083983 44 H 2.883716 4.165433 5.138091 5.202539 4.241893 45 H 3.452397 4.429201 5.663288 6.124623 5.460280 46 H 3.367507 3.679347 4.789689 5.530287 5.330647 47 H 4.012597 4.695823 5.622338 5.982650 5.465936 48 H 2.673474 3.131522 3.899435 4.278963 3.953891 31 32 33 34 35 31 C 0.000000 32 H 5.769807 0.000000 33 H 2.921615 4.161580 0.000000 34 H 4.429044 5.329491 5.229068 0.000000 35 H 2.808452 7.022407 4.433504 3.506027 0.000000 36 H 7.770112 9.365961 8.081685 5.296283 5.189411 37 H 9.149594 9.525533 9.188794 5.769106 6.830273 38 H 11.056469 10.477558 10.977761 7.139260 8.952042 39 H 9.442403 8.332082 9.793308 5.014027 8.070974 40 H 7.103204 7.104586 7.729823 2.718094 5.607997 41 H 3.368865 4.894051 4.865058 3.167912 4.476252 42 H 3.388112 6.880580 5.078215 6.928434 6.007026 43 H 2.136654 7.001139 3.766533 6.552696 4.548755 44 H 2.962487 5.170836 2.560206 3.553540 2.464169 45 H 4.145770 4.703570 3.728382 2.414628 3.244577 46 H 4.338644 7.415840 6.381773 2.595044 3.061113 47 H 4.487496 8.574361 6.704310 3.872749 2.512668 48 H 3.169784 7.587162 5.748525 3.686646 2.477277 36 37 38 39 40 36 H 0.000000 37 H 2.232422 0.000000 38 H 4.673129 2.455969 0.000000 39 H 6.325320 4.958679 4.304837 0.000000 40 H 4.796644 4.300506 4.958238 2.472934 0.000000 41 H 8.240620 8.930239 10.239919 7.440449 5.493069 42 H 11.039501 12.289110 13.998072 11.664970 9.537682 43 H 9.618531 11.151443 13.138289 11.560637 9.228603 44 H 5.561980 6.822047 8.795513 8.041194 5.807335 45 H 4.831335 5.590093 7.306829 6.367842 4.283681 46 H 5.850887 6.834377 8.406422 6.368851 4.053431 47 H 5.452778 6.920176 8.816295 7.554036 5.194265 48 H 6.739224 8.086100 9.891625 8.070645 5.696884 41 42 43 44 45 41 H 0.000000 42 H 4.290867 0.000000 43 H 4.955496 2.523135 0.000000 44 H 4.627813 6.211331 4.702610 0.000000 45 H 4.470813 7.181939 6.132700 1.771566 0.000000 46 H 3.475219 6.491612 6.183173 4.678181 4.363461 47 H 4.834231 6.899195 6.074450 4.791743 4.919194 48 H 3.440017 5.179204 4.689706 4.427541 4.787654 46 47 48 46 H 0.000000 47 H 1.773243 0.000000 48 H 1.771803 1.770518 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): 0.2419192 0.0696877 0.0645811 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 3124.6907948217 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-28393.chk" B after Tr= 0.000012 0.000003 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2406 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3196 2668. Error on total polarization charges = 0.00904 SCF Done: E(RM06L) = -1795.28692322 A.U. after 4 cycles NFock= 4 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 0.000001025 -0.000000100 0.000001470 2 9 -0.000001234 0.000000377 0.000001504 3 9 -0.000002954 0.000000474 -0.000000932 4 8 -0.000000526 0.000000231 -0.000000393 5 7 -0.000000213 0.000000057 0.000000080 6 7 0.000000345 -0.000000158 -0.000000970 7 7 -0.000000882 -0.000000083 -0.000000579 8 7 0.000000720 -0.000000234 0.000000345 9 7 0.000003237 -0.000000842 -0.000002128 10 6 -0.000000042 -0.000000152 -0.000000848 11 6 -0.000000371 0.000000367 -0.000000336 12 6 -0.000000166 0.000000027 0.000000141 13 6 -0.000000466 0.000000087 0.000000008 14 6 -0.000000650 0.000000246 0.000000951 15 6 -0.000001075 0.000000307 0.000000720 16 6 -0.000000449 0.000000286 0.000000899 17 6 0.000001265 -0.000000206 0.000001335 18 6 0.000001176 -0.000000046 0.000000349 19 6 0.000002980 -0.000000661 -0.000001664 20 6 0.000001642 -0.000000364 -0.000000011 21 6 0.000002297 -0.000000398 0.000000152 22 6 0.000002716 -0.000000588 -0.000000422 23 6 0.000002413 -0.000000542 -0.000001213 24 6 0.000001867 -0.000000500 -0.000001278 25 6 0.000001289 -0.000000350 -0.000000805 26 6 -0.000001468 0.000000381 0.000000372 27 6 -0.000001748 0.000000381 -0.000000583 28 6 -0.000002282 0.000000275 -0.000000362 29 6 -0.000002750 0.000000557 0.000000185 30 6 -0.000002249 0.000000523 0.000000666 31 6 -0.000001399 0.000000180 0.000000771 32 1 -0.000000104 -0.000000117 -0.000001560 33 1 -0.000000573 0.000000082 0.000000664 34 1 -0.000000083 -0.000000125 -0.000000326 35 1 -0.000000649 0.000000232 0.000001295 36 1 0.000001772 -0.000000182 0.000001473 37 1 0.000002551 -0.000000381 0.000000593 38 1 0.000003286 -0.000000631 -0.000000341 39 1 0.000001552 -0.000000451 -0.000001851 40 1 0.000000813 -0.000000200 -0.000000924 41 1 -0.000001634 0.000000237 -0.000000916 42 1 -0.000003224 0.000000615 0.000000131 43 1 -0.000002395 0.000000568 0.000001221 44 1 -0.000000108 0.000000066 0.000000851 45 1 0.000000497 -0.000000095 0.000000272 46 1 -0.000001023 0.000000212 0.000000172 47 1 -0.000001029 0.000000288 0.000001115 48 1 -0.000001700 0.000000352 0.000000705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003286 RMS 0.000001133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000356 RMS 0.000000064 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 9 10 11 12 15 13 18 17 19 20 21 22 23 24 25 26 27 28 29 30 31 35 DE= 1.36D-11 DEPred=-1.35D-11 R=-1.01D+00 Trust test=-1.01D+00 RLast= 6.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 -1 0 -1 ITU= -1 -1 1 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00170 0.00280 0.00316 0.00401 0.00571 Eigenvalues --- 0.00778 0.00884 0.01011 0.01333 0.01624 Eigenvalues --- 0.01658 0.01821 0.01894 0.02014 0.02047 Eigenvalues --- 0.02091 0.02121 0.02131 0.02174 0.02179 Eigenvalues --- 0.02188 0.02208 0.02211 0.02218 0.02230 Eigenvalues --- 0.02240 0.02254 0.02258 0.02261 0.02406 Eigenvalues --- 0.02458 0.02634 0.03407 0.03800 0.04529 Eigenvalues --- 0.04782 0.05064 0.05356 0.05556 0.05605 Eigenvalues --- 0.05631 0.05898 0.06284 0.06949 0.07117 Eigenvalues --- 0.07610 0.08391 0.09062 0.09357 0.12586 Eigenvalues --- 0.15010 0.15226 0.15619 0.15846 0.15991 Eigenvalues --- 0.15998 0.16002 0.16003 0.16007 0.16008 Eigenvalues --- 0.16025 0.16088 0.16119 0.16510 0.16665 Eigenvalues --- 0.18951 0.20000 0.20559 0.21636 0.22046 Eigenvalues --- 0.22190 0.22861 0.23018 0.23583 0.23712 Eigenvalues --- 0.24281 0.24536 0.24751 0.24951 0.24995 Eigenvalues --- 0.25014 0.25476 0.25591 0.26264 0.26360 Eigenvalues --- 0.28523 0.29534 0.29969 0.30696 0.31993 Eigenvalues --- 0.33557 0.33942 0.34368 0.34495 0.34557 Eigenvalues --- 0.34670 0.34808 0.35039 0.35281 0.35395 Eigenvalues --- 0.35422 0.35438 0.35462 0.35488 0.35535 Eigenvalues --- 0.35729 0.35949 0.36271 0.37182 0.38546 Eigenvalues --- 0.39014 0.40334 0.41470 0.41778 0.42256 Eigenvalues --- 0.43125 0.44206 0.45067 0.45200 0.45887 Eigenvalues --- 0.46540 0.46771 0.46956 0.47209 0.47594 Eigenvalues --- 0.47912 0.49132 0.49414 0.50110 0.50531 Eigenvalues --- 0.51655 0.53239 0.53659 0.54563 0.58494 Eigenvalues --- 0.62595 0.66067 1.22375 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-3.40909240D-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= 1.70347183D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000430 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 3.29343 -0.00000 0.00000 -0.00000 -0.00000 3.29343 R2 3.23630 0.00000 0.00000 -0.00000 -0.00000 3.23630 R3 2.57181 0.00000 0.00000 0.00000 0.00000 2.57181 R4 2.54646 -0.00000 0.00000 -0.00000 -0.00000 2.54646 R5 2.66427 0.00000 0.00000 0.00000 0.00000 2.66427 R6 1.84036 0.00000 0.00000 0.00000 0.00000 1.84036 R7 2.56758 0.00000 0.00000 0.00000 0.00000 2.56758 R8 2.55043 0.00000 0.00000 0.00000 0.00000 2.55043 R9 2.73185 0.00000 0.00000 0.00000 0.00000 2.73185 R10 2.50712 -0.00000 0.00000 -0.00000 -0.00000 2.50712 R11 2.56879 0.00000 0.00000 0.00000 0.00000 2.56879 R12 2.49973 -0.00000 0.00000 -0.00000 -0.00000 2.49973 R13 2.47006 0.00000 0.00000 0.00000 0.00000 2.47006 R14 2.60583 -0.00000 0.00000 0.00000 0.00000 2.60583 R15 2.20941 0.00000 0.00000 0.00000 0.00000 2.20941 R16 2.04362 0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04443 -0.00000 0.00000 -0.00000 -0.00000 2.04442 R18 2.93204 -0.00000 0.00000 -0.00000 -0.00000 2.93204 R19 2.06360 0.00000 0.00000 0.00000 0.00000 2.06360 R20 2.06472 0.00000 0.00000 0.00000 0.00000 2.06472 R21 2.95525 0.00000 0.00000 0.00000 0.00000 2.95525 R22 2.87129 -0.00000 0.00000 -0.00000 -0.00000 2.87129 R23 2.88752 0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83504 -0.00000 0.00000 -0.00000 -0.00000 2.83504 R25 2.06842 -0.00000 0.00000 0.00000 0.00000 2.06842 R26 2.06453 -0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59904 0.00000 0.00000 0.00000 0.00000 2.59904 R30 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R31 2.76600 0.00000 0.00000 -0.00000 -0.00000 2.76600 R32 2.69082 0.00000 0.00000 0.00000 0.00000 2.69082 R33 2.65355 0.00000 0.00000 0.00000 0.00000 2.65355 R34 2.65227 0.00000 0.00000 0.00000 0.00000 2.65228 R35 2.61434 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-3.365099D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889675 8.119408 6.736368 2 9 0 -1.800402 10.944558 2.998099 3 9 0 2.388504 9.343132 -0.059907 4 8 0 1.183678 8.321240 4.464978 5 7 0 1.090545 11.287192 4.951608 6 7 0 2.380330 11.054769 5.310096 7 7 0 2.211474 12.976309 4.100035 8 7 0 -0.463715 7.306565 6.529693 9 7 0 3.547366 3.961504 12.095934 10 6 0 2.999986 12.099130 4.775774 11 6 0 1.016205 12.424399 4.228604 12 6 0 0.045006 10.325129 5.218333 13 6 0 0.055820 9.132672 4.225715 14 6 0 -1.258605 8.305598 4.409738 15 6 0 -1.273269 7.081874 3.494808 16 6 0 -1.412806 7.884441 5.841367 17 6 0 -2.155792 7.391284 8.101711 18 6 0 -0.861304 7.022424 7.819143 19 6 0 2.796130 4.484020 11.368212 20 6 0 0.074055 6.373919 8.739456 21 6 0 -0.235428 6.215450 10.099927 22 6 0 0.650154 5.596682 10.964108 23 6 0 1.880379 5.120063 10.482546 24 6 0 2.202561 5.275758 9.125816 25 6 0 1.307174 5.895394 8.270085 26 6 0 0.169785 9.633870 2.795873 27 6 0 1.242635 9.248762 1.990498 28 6 0 1.342335 9.732674 0.694828 29 6 0 0.408848 10.600437 0.148576 30 6 0 -0.661893 10.997115 0.942734 31 6 0 -0.758881 10.511882 2.236393 32 1 0 4.067038 12.233456 4.889196 33 1 0 0.080189 12.804401 3.841435 34 1 0 1.025747 7.877943 5.317611 35 1 0 -2.100002 8.956512 4.152016 36 1 0 -2.712276 7.262742 9.018870 37 1 0 -1.175981 6.589490 10.492048 38 1 0 0.401737 5.481723 12.013707 39 1 0 3.152320 4.907933 8.752314 40 1 0 1.554407 6.010307 7.220370 41 1 0 1.994362 8.576082 2.383320 42 1 0 0.522282 10.957525 -0.868333 43 1 0 -1.417956 11.680538 0.573518 44 1 0 -0.908599 10.855465 5.175076 45 1 0 0.182929 9.946823 6.234030 46 1 0 -0.411539 6.443127 3.702130 47 1 0 -2.183090 6.496690 3.646174 48 1 0 -1.232130 7.384599 2.445329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810680 0.000000 3 F 8.691722 5.427974 0.000000 4 O 4.668207 4.235359 4.792750 0.000000 5 N 5.390953 3.505876 5.529860 3.007050 0.000000 6 N 6.198674 4.778703 5.636196 3.101351 1.358705 7 N 7.520735 4.630056 5.525978 4.781131 2.198812 8 N 2.566848 5.243461 7.463617 2.829579 4.555377 9 N 9.351396 12.654338 13.344263 9.100869 10.523453 10 C 7.373617 5.247560 5.599397 4.203334 2.082337 11 C 6.330697 3.411355 5.456073 4.113372 1.349630 12 C 3.972656 2.952738 5.857996 2.424807 1.445634 13 C 4.000753 2.869762 4.883878 1.409870 2.497906 14 C 2.847501 3.041444 5.861366 2.442958 3.834323 15 C 3.767885 3.930002 5.581924 2.917850 5.039304 16 C 1.742808 4.195083 7.169573 2.971021 4.317077 17 C 1.712575 6.228878 9.543184 5.024212 5.969921 18 C 2.547560 6.285500 8.833254 4.137547 5.497337 19 C 8.185256 11.529330 12.424936 8.060949 9.506050 20 C 3.980300 7.574134 9.570878 4.826436 6.286596 21 C 4.688669 8.674651 10.949413 6.180685 7.347514 22 C 6.063689 9.902641 11.772284 7.067288 8.290115 23 C 6.766338 10.172995 11.368193 6.851573 8.321574 24 C 6.302910 9.257857 10.047667 5.660079 7.402562 25 C 4.991199 7.933784 9.079920 4.514291 6.334880 26 C 5.213578 2.374961 3.628046 2.353059 2.868531 27 C 6.393332 3.626439 2.350763 2.643260 3.598124 28 C 7.550678 4.080505 1.347530 4.028815 4.538734 29 C 7.773980 3.622015 2.354425 4.942310 4.899537 30 C 6.841813 2.350211 3.611907 4.792978 4.384776 31 C 5.523947 1.360945 4.067555 3.679543 3.375481 32 H 8.290555 6.297964 5.972024 4.878438 3.123911 33 H 6.256987 2.776122 5.703436 4.658887 2.134298 34 H 4.171535 4.771937 5.737734 0.973877 3.429451 35 H 2.828992 2.318106 6.167371 3.359177 4.031254 36 H 2.444415 7.115965 10.619330 6.085787 6.870244 37 H 4.402560 8.689982 11.473093 6.700189 7.609338 38 H 6.755818 10.769084 12.830818 8.102937 9.167942 39 H 7.133254 9.699551 9.894930 5.823012 7.706570 40 H 4.942918 7.309525 8.050210 3.615251 5.762636 41 H 6.558307 4.515292 2.590960 2.248434 3.842279 42 H 8.804989 4.510469 2.596652 5.985955 5.856904 43 H 7.268309 2.562523 4.511523 5.761670 5.061124 44 H 3.721331 2.354247 6.368916 3.362166 2.057401 45 H 3.610081 3.924325 6.696466 2.602607 2.065179 46 H 4.261182 4.763138 5.513909 2.579528 5.223257 47 H 3.561148 4.511096 6.537335 3.915935 5.947247 48 H 4.658370 3.647164 4.818823 3.285180 5.187146 6 7 8 9 10 6 N 0.000000 7 N 2.277076 0.000000 8 N 4.860560 6.723531 0.000000 9 N 9.885544 12.123767 7.632905 0.000000 10 C 1.326711 1.359345 6.167830 10.959257 0.000000 11 C 2.215028 1.322801 5.803223 11.828874 2.083407 12 C 2.448374 3.601795 3.330194 10.003182 3.474887 13 C 3.205259 4.408649 2.985447 10.043516 4.215513 14 C 4.648703 5.826913 2.474697 10.052169 5.714934 15 C 5.694555 6.874162 3.149030 10.341886 6.713750 16 C 4.972033 6.488048 1.307098 8.894512 6.194500 17 C 6.464569 8.141188 2.311179 7.761650 7.733545 18 C 5.750071 7.663059 1.378948 6.862692 7.067149 19 C 8.946977 11.193177 6.481097 1.169169 10.074308 20 C 6.244179 8.347715 2.458064 5.399035 7.553138 21 C 7.294085 9.364574 3.740217 4.834650 8.569259 22 C 8.046868 10.198633 4.881439 3.514068 9.278955 23 C 7.888278 10.127521 5.089265 2.593092 9.084500 24 C 6.927358 9.195490 4.239465 3.515304 8.131245 25 C 6.044200 8.267191 2.855944 4.836890 7.318617 26 C 3.636864 4.128103 4.445119 11.405039 4.243531 27 C 3.946611 4.391287 5.223796 11.635580 4.355530 28 C 4.911829 4.782469 6.572174 12.967412 5.000204 29 C 5.543866 4.950582 7.233921 14.023733 5.510993 30 C 5.322809 4.705528 6.698771 13.842382 5.414425 31 C 4.426853 4.285974 5.365967 12.596101 4.805923 32 H 2.100344 2.148889 6.891531 10.983275 1.081438 33 H 3.241732 2.153788 6.144002 12.583914 3.145729 34 H 3.453574 5.374177 2.003525 8.224520 4.691442 35 H 5.081064 5.894938 3.324621 10.952109 6.022874 36 H 7.353170 9.004615 3.354691 7.716839 8.603746 37 H 7.709650 9.650085 4.089228 5.638153 8.970542 38 H 8.939355 11.048537 5.844097 3.494683 10.145375 39 H 7.087202 9.360961 4.875366 3.497368 8.218843 40 H 5.456913 7.661163 2.496025 5.651601 6.718595 41 H 3.854722 4.728239 4.984598 10.864669 4.375726 42 H 6.452503 5.622592 8.308579 15.038872 6.268830 43 H 6.103584 5.223802 7.451056 14.731055 6.111660 44 H 3.297727 3.922823 3.824604 10.736880 4.121065 45 H 2.628645 4.224538 2.734323 9.028034 3.833373 46 H 5.625596 7.051312 2.956917 9.606629 6.691904 47 H 6.661045 7.842426 3.453524 10.519683 7.715413 48 H 5.892954 6.772273 4.156751 11.300236 6.750451 11 12 13 14 15 11 C 0.000000 12 C 2.515894 0.000000 13 C 3.428967 1.551567 0.000000 14 C 4.708725 2.536087 1.563851 0.000000 15 C 5.858560 3.902191 2.550780 1.528009 0.000000 16 C 5.395583 2.910386 2.515010 1.500237 2.483933 17 C 7.098928 4.665280 4.790304 3.907887 4.700866 18 C 6.752655 4.300404 4.266965 3.664482 4.344321 19 C 10.825514 8.916740 8.951789 8.914353 9.235765 20 C 7.605507 5.292562 5.290076 4.924817 5.461027 21 C 8.636554 6.387337 6.565164 6.147671 6.742063 22 C 9.597850 7.465812 7.632981 7.344478 7.854668 23 C 9.654632 7.627139 7.653625 7.541873 7.913449 24 C 8.746039 6.739408 6.595095 6.587943 6.859425 25 C 7.684149 5.525289 5.329427 5.224422 5.556050 26 C 3.249030 2.522245 1.519420 2.531634 3.013901 27 C 3.891665 3.607186 2.533417 3.605341 3.645288 28 C 4.454135 4.743012 3.805560 4.754156 4.659186 29 C 4.510249 5.090247 4.347646 5.119003 5.138781 30 C 3.956020 4.385432 3.843075 4.429497 4.713382 31 C 3.282919 3.094039 2.554087 3.137012 3.689601 32 H 3.127367 4.463942 5.113212 6.634789 7.549967 33 H 1.081863 2.836173 3.691864 4.728062 5.890613 34 H 4.675071 2.638262 1.925445 2.495072 3.040035 35 H 4.662924 2.758842 2.164263 1.094559 2.151669 36 H 7.968119 5.605792 5.842373 4.944169 5.711280 37 H 8.836435 6.577073 6.874012 6.320312 7.015218 38 H 10.449218 8.352422 8.608246 8.279574 8.828237 39 H 9.029075 7.175684 6.922921 7.061045 7.207859 40 H 7.097951 4.990405 4.578525 4.591411 4.798315 41 H 4.378516 3.859592 2.731695 3.842047 3.761047 42 H 5.326767 6.138014 5.431114 6.169467 6.105872 43 H 4.454001 5.054869 4.690648 5.111967 5.450007 44 H 2.657486 1.092012 2.190754 2.685158 4.146839 45 H 3.294612 1.092602 2.170789 2.845994 4.222770 46 H 6.171810 4.192523 2.779608 2.164955 1.092502 47 H 6.761098 4.700324 3.506706 2.170219 1.092303 48 H 5.799540 4.238791 2.807909 2.169757 1.093042 16 17 18 19 20 16 C 0.000000 17 C 2.429895 0.000000 18 C 2.226842 1.375355 0.000000 19 C 7.734599 6.606341 5.693524 0.000000 20 C 3.590452 2.532581 1.463704 4.229867 0.000000 21 C 4.723037 3.010523 2.498981 3.714397 1.404199 22 C 5.977635 4.391725 3.769357 2.450823 2.425915 23 C 6.326720 5.207446 4.269604 1.423923 2.805944 24 C 5.537482 4.951715 3.761051 2.451023 2.426061 25 C 4.153705 3.775999 2.485124 3.715825 1.403523 26 C 3.852289 6.212039 5.754654 10.339422 6.779574 27 C 4.872569 7.235085 6.584545 10.632856 7.428239 28 C 6.123204 8.519444 7.934567 11.982613 8.809416 29 C 6.565282 8.951448 8.558801 12.999612 9.580123 30 C 5.852283 8.153816 7.944994 12.769844 9.094198 31 C 4.508537 6.789069 6.584368 11.504927 7.752828 32 H 7.060400 8.514136 7.747774 10.180698 8.068618 33 H 5.516772 7.242334 7.080948 11.543719 8.083424 34 H 2.494173 4.255613 3.248159 7.159801 3.857049 35 H 2.115534 4.248899 4.326995 9.800448 5.695693 36 H 3.488790 1.080452 2.218827 6.601761 2.937978 37 H 4.833407 2.704924 2.725963 4.580212 2.163479 38 H 6.867561 5.048870 4.643640 2.673050 3.409414 39 H 6.178477 5.896301 4.631529 2.673854 3.409545 40 H 3.770727 4.055791 2.686740 4.590862 2.152041 41 H 4.903595 7.164323 6.333787 9.905357 6.995539 42 H 7.629449 10.017578 9.636990 14.028888 10.654575 43 H 6.493121 8.695735 8.631742 13.640888 9.852352 44 H 3.086285 4.703322 4.656773 9.626800 5.809877 45 H 2.637039 3.935560 3.486418 7.939198 4.365164 46 H 2.766994 4.826773 4.181826 8.537919 5.061150 47 H 2.708886 4.544541 4.408762 9.406027 5.572369 48 H 3.437377 5.731305 5.398756 10.210685 6.507198 21 22 23 24 25 21 C 0.000000 22 C 1.383451 0.000000 23 C 2.413070 1.404465 0.000000 24 C 2.788495 2.427401 1.403124 0.000000 25 C 2.414618 2.789026 2.413438 1.384898 0.000000 26 C 8.074590 9.124128 9.076647 7.949434 6.725835 27 C 8.783421 9.706410 9.464023 8.223076 7.119161 28 C 10.164452 11.092505 10.833517 9.575262 8.491789 29 C 10.893695 11.919376 11.789438 10.590583 9.428856 30 C 10.339264 11.459236 11.489599 10.387582 9.143022 31 C 8.975996 10.115215 10.199825 9.146107 7.873118 32 H 9.048720 9.624262 9.309533 8.356721 7.695342 33 H 9.092998 10.149312 10.314751 9.439789 8.297760 34 H 5.217758 6.101488 5.917166 4.760114 3.567465 35 H 6.809384 8.078144 8.404605 7.536490 6.159366 36 H 2.898324 4.226777 5.275026 5.302373 4.311183 37 H 1.085498 2.131497 3.391260 3.873891 3.403667 38 H 2.146366 1.084704 2.159082 3.409590 3.873712 39 H 3.873306 3.409874 2.157901 1.084823 2.147600 40 H 3.396681 3.873543 3.397143 2.142519 1.084541 41 H 8.372012 9.182246 8.806504 7.509776 6.504792 42 H 11.973476 12.990830 12.835998 11.618469 10.476255 43 H 11.046177 12.216986 12.333194 11.281452 10.006567 44 H 6.799784 7.974798 8.297136 7.511378 6.252283 45 H 5.389186 6.443265 6.650476 5.853220 4.671565 46 H 6.404269 7.387827 7.278559 6.132914 4.911232 47 H 6.747104 7.898699 8.071112 7.123979 5.824435 48 H 7.807253 8.905573 8.911379 7.802129 6.526375 26 27 28 29 30 26 C 0.000000 27 C 1.395687 0.000000 28 C 2.408116 1.386677 0.000000 29 C 2.828354 2.432058 1.386652 0.000000 30 C 2.446272 2.789583 2.382688 1.390873 0.000000 31 C 1.395114 2.379496 2.720055 2.393829 1.385067 32 H 5.131123 5.028727 5.592015 6.206657 6.282189 33 H 3.339685 4.173706 4.574895 4.313084 3.495632 34 H 3.189845 3.604977 4.991029 5.874646 5.631777 35 H 2.729446 3.991340 4.940068 5.002435 4.065920 36 H 7.256323 8.305637 9.582803 9.978163 9.130913 37 H 8.385133 9.230264 10.592783 11.206552 10.529997 38 H 10.112497 10.740689 12.127338 12.922175 12.414398 39 H 8.167569 8.259046 9.564374 10.674997 10.612064 40 H 5.884180 6.159250 7.515564 8.508342 8.317990 41 H 2.148998 1.082543 2.147987 3.406750 3.871999 42 H 3.911869 3.407594 2.148539 1.083736 2.164210 43 H 3.413010 3.872998 3.380548 2.164350 1.083983 44 H 2.883716 4.165433 5.138092 5.202539 4.241892 45 H 3.452396 4.429201 5.663289 6.124623 5.460279 46 H 3.367504 3.679342 4.789683 5.530281 5.330642 47 H 4.012597 4.695823 5.622336 5.982648 5.465935 48 H 2.673475 3.131523 3.899434 4.278960 3.953888 31 32 33 34 35 31 C 0.000000 32 H 5.769807 0.000000 33 H 2.921617 4.161580 0.000000 34 H 4.429044 5.329492 5.229069 0.000000 35 H 2.808451 7.022406 4.433503 3.506028 0.000000 36 H 7.770113 9.365965 8.081688 5.296282 5.189412 37 H 9.149589 9.525521 9.188783 5.769101 6.830272 38 H 11.056464 10.477547 10.977752 7.139255 8.952041 39 H 9.442402 8.332087 9.793310 5.014026 8.070974 40 H 7.103204 7.104595 7.729828 2.718095 5.607997 41 H 3.368865 4.894056 4.865063 3.167914 4.476252 42 H 3.388112 6.880584 5.078220 6.928435 6.007024 43 H 2.136654 7.001140 3.766536 6.552696 4.548753 44 H 2.962486 5.170836 2.560205 3.553540 2.464167 45 H 4.145769 4.703570 3.728380 2.414628 3.244576 46 H 4.338640 7.415840 6.381772 2.595046 3.061113 47 H 4.487496 8.574362 6.704311 3.872750 2.512669 48 H 3.169782 7.587166 5.748526 3.686652 2.477276 36 37 38 39 40 36 H 0.000000 37 H 2.232425 0.000000 38 H 4.673131 2.455970 0.000000 39 H 6.325319 4.958680 4.304837 0.000000 40 H 4.796643 4.300506 4.958238 2.472934 0.000000 41 H 8.240621 8.930235 10.239915 7.440448 5.493070 42 H 11.039501 12.289105 13.998067 11.664970 9.537682 43 H 9.618532 11.151438 13.138284 11.560636 9.228603 44 H 5.561984 6.822040 8.795508 8.041196 5.807339 45 H 4.831338 5.590084 7.306822 6.367845 4.283687 46 H 5.850887 6.834383 8.406427 6.368852 4.053430 47 H 5.452773 6.920179 8.816297 7.554033 5.194260 48 H 6.739223 8.086102 9.891628 8.070646 5.696884 41 42 43 44 45 41 H 0.000000 42 H 4.290867 0.000000 43 H 4.955496 2.523135 0.000000 44 H 4.627815 6.211331 4.702608 0.000000 45 H 4.470815 7.181939 6.132699 1.771567 0.000000 46 H 3.475215 6.491606 6.183168 4.678180 4.363461 47 H 4.834230 6.899193 6.074449 4.791742 4.919193 48 H 3.440019 5.179201 4.689702 4.427539 4.787655 46 47 48 46 H 0.000000 47 H 1.773243 0.000000 48 H 1.771803 1.770518 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): 0.2419190 0.0696878 0.0645811 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 3124.6908392632 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-28393.chk" B after Tr= 0.000008 -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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 810. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2355 731. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 36. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2777 2662. Error on total polarization charges = 0.00904 SCF Done: E(RM06L) = -1795.28692322 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000846 0.000000123 0.000001549 2 9 -0.000001249 0.000000381 0.000001338 3 9 -0.000002871 0.000000451 -0.000000991 4 8 -0.000000654 0.000000093 -0.000000546 5 7 -0.000000159 -0.000000134 -0.000000023 6 7 -0.000000030 0.000000061 -0.000000873 7 7 -0.000000542 0.000000135 -0.000000647 8 7 0.000000673 -0.000000071 0.000000544 9 7 0.000003251 -0.000000776 -0.000002154 10 6 -0.000000155 -0.000000208 -0.000000949 11 6 -0.000000351 0.000000168 -0.000000003 12 6 -0.000000026 -0.000000012 0.000000277 13 6 -0.000000434 0.000000193 0.000000192 14 6 -0.000000659 0.000000104 0.000000866 15 6 -0.000001063 0.000000315 0.000000668 16 6 -0.000000175 0.000000100 0.000000885 17 6 0.000001350 -0.000000281 0.000001256 18 6 0.000001175 -0.000000131 0.000000311 19 6 0.000003016 -0.000000834 -0.000001548 20 6 0.000001635 -0.000000316 -0.000000033 21 6 0.000002314 -0.000000409 0.000000030 22 6 0.000002692 -0.000000530 -0.000000420 23 6 0.000002413 -0.000000491 -0.000001238 24 6 0.000001816 -0.000000466 -0.000001349 25 6 0.000001281 -0.000000317 -0.000000782 26 6 -0.000001408 0.000000215 0.000000307 27 6 -0.000001781 0.000000321 -0.000000477 28 6 -0.000002374 0.000000346 -0.000000336 29 6 -0.000002755 0.000000549 0.000000142 30 6 -0.000002250 0.000000507 0.000000719 31 6 -0.000001472 0.000000327 0.000000787 32 1 -0.000000108 -0.000000117 -0.000001623 33 1 -0.000000666 0.000000143 0.000000568 34 1 -0.000000146 -0.000000011 -0.000000441 35 1 -0.000000634 0.000000237 0.000001305 36 1 0.000001791 -0.000000187 0.000001453 37 1 0.000002544 -0.000000410 0.000000593 38 1 0.000003302 -0.000000650 -0.000000315 39 1 0.000001568 -0.000000461 -0.000001830 40 1 0.000000800 -0.000000233 -0.000000873 41 1 -0.000001610 0.000000217 -0.000000872 42 1 -0.000003215 0.000000617 0.000000140 43 1 -0.000002407 0.000000570 0.000001227 44 1 -0.000000002 0.000000121 0.000000906 45 1 0.000000457 -0.000000073 0.000000263 46 1 -0.000001000 0.000000208 0.000000187 47 1 -0.000001051 0.000000264 0.000001106 48 1 -0.000001679 0.000000355 0.000000705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003302 RMS 0.000001129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000039 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 9 10 11 12 15 13 18 17 19 20 21 22 23 24 25 26 27 28 29 30 31 36 DE= 1.23D-11 DEPred=-3.37D-12 R=-3.65D+00 Trust test=-3.65D+00 RLast= 2.52D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 -1 0 ITU= -1 -1 -1 1 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00170 0.00287 0.00316 0.00378 0.00565 Eigenvalues --- 0.00777 0.00891 0.01017 0.01335 0.01625 Eigenvalues --- 0.01655 0.01821 0.01894 0.02014 0.02048 Eigenvalues --- 0.02091 0.02121 0.02131 0.02174 0.02180 Eigenvalues --- 0.02188 0.02207 0.02211 0.02218 0.02230 Eigenvalues --- 0.02241 0.02256 0.02258 0.02262 0.02402 Eigenvalues --- 0.02460 0.02632 0.03418 0.03829 0.04531 Eigenvalues --- 0.04783 0.05060 0.05309 0.05556 0.05593 Eigenvalues --- 0.05628 0.05898 0.06289 0.06944 0.07083 Eigenvalues --- 0.07626 0.08388 0.09078 0.09353 0.12588 Eigenvalues --- 0.14973 0.15218 0.15616 0.15858 0.15993 Eigenvalues --- 0.15997 0.16002 0.16003 0.16007 0.16008 Eigenvalues --- 0.16026 0.16106 0.16118 0.16525 0.16710 Eigenvalues --- 0.18946 0.19974 0.20563 0.21645 0.22048 Eigenvalues --- 0.22144 0.22861 0.23036 0.23588 0.23706 Eigenvalues --- 0.24293 0.24486 0.24760 0.24955 0.24995 Eigenvalues --- 0.25013 0.25480 0.25614 0.26266 0.26377 Eigenvalues --- 0.28563 0.29543 0.30123 0.30736 0.31965 Eigenvalues --- 0.33566 0.33953 0.34370 0.34495 0.34558 Eigenvalues --- 0.34710 0.34821 0.35041 0.35286 0.35395 Eigenvalues --- 0.35415 0.35436 0.35462 0.35485 0.35533 Eigenvalues --- 0.35722 0.35950 0.36283 0.37161 0.38561 Eigenvalues --- 0.39027 0.40327 0.41471 0.41845 0.42252 Eigenvalues --- 0.43159 0.44203 0.45091 0.45203 0.45901 Eigenvalues --- 0.46524 0.46772 0.46956 0.47254 0.47617 Eigenvalues --- 0.47918 0.49020 0.49389 0.49969 0.50511 Eigenvalues --- 0.51760 0.53241 0.53614 0.54580 0.58476 Eigenvalues --- 0.62639 0.66086 1.22376 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-1.40508464D-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= 1.69815384D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000223 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 3.29343 -0.00000 0.00000 -0.00000 -0.00000 3.29343 R2 3.23630 0.00000 0.00000 0.00000 0.00000 3.23630 R3 2.57181 0.00000 0.00000 0.00000 0.00000 2.57181 R4 2.54646 -0.00000 0.00000 0.00000 0.00000 2.54646 R5 2.66427 -0.00000 0.00000 -0.00000 -0.00000 2.66427 R6 1.84036 -0.00000 0.00000 -0.00000 -0.00000 1.84036 R7 2.56758 -0.00000 0.00000 -0.00000 -0.00000 2.56758 R8 2.55043 0.00000 0.00000 0.00000 0.00000 2.55043 R9 2.73185 -0.00000 0.00000 0.00000 0.00000 2.73185 R10 2.50712 -0.00000 0.00000 -0.00000 -0.00000 2.50712 R11 2.56879 0.00000 0.00000 0.00000 0.00000 2.56879 R12 2.49973 -0.00000 0.00000 -0.00000 -0.00000 2.49973 R13 2.47006 0.00000 0.00000 0.00000 0.00000 2.47006 R14 2.60583 -0.00000 0.00000 -0.00000 -0.00000 2.60583 R15 2.20941 -0.00000 0.00000 -0.00000 -0.00000 2.20941 R16 2.04362 0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04442 0.00000 0.00000 0.00000 0.00000 2.04442 R18 2.93204 0.00000 0.00000 0.00000 0.00000 2.93204 R19 2.06360 -0.00000 0.00000 -0.00000 -0.00000 2.06360 R20 2.06472 0.00000 0.00000 0.00000 0.00000 2.06472 R21 2.95525 0.00000 0.00000 0.00000 0.00000 2.95525 R22 2.87129 -0.00000 0.00000 -0.00000 -0.00000 2.87129 R23 2.88752 0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83504 0.00000 0.00000 0.00000 0.00000 2.83504 R25 2.06842 -0.00000 0.00000 -0.00000 -0.00000 2.06842 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59904 -0.00000 0.00000 -0.00000 -0.00000 2.59904 R30 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R31 2.76600 0.00000 0.00000 0.00000 0.00000 2.76600 R32 2.69082 0.00000 0.00000 0.00000 0.00000 2.69082 R33 2.65355 -0.00000 0.00000 -0.00000 -0.00000 2.65355 R34 2.65228 -0.00000 0.00000 -0.00000 -0.00000 2.65227 R35 2.61434 0.00000 0.00000 0.00000 0.00000 2.61434 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65405 0.00000 0.00000 0.00000 0.00000 2.65405 R38 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R39 2.65152 0.00000 0.00000 0.00000 0.00000 2.65152 R40 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R41 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R42 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R43 2.63747 0.00000 0.00000 0.00000 0.00000 2.63747 R44 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R45 2.62044 -0.00000 0.00000 -0.00000 -0.00000 2.62044 R46 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 R47 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R48 2.62837 -0.00000 0.00000 -0.00000 -0.00000 2.62837 R49 2.04796 0.00000 0.00000 -0.00000 -0.00000 2.04796 R50 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R51 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 A1 1.55976 0.00000 0.00000 0.00000 0.00000 1.55976 A2 1.85545 -0.00000 0.00000 -0.00000 -0.00000 1.85545 A3 1.91534 -0.00000 0.00000 -0.00000 -0.00000 1.91534 A4 2.12237 0.00000 0.00000 -0.00000 -0.00000 2.12237 A5 2.23922 -0.00000 0.00000 0.00000 0.00000 2.23922 A6 1.77466 0.00000 0.00000 0.00000 0.00000 1.77466 A7 1.77889 -0.00000 0.00000 -0.00000 -0.00000 1.77889 A8 1.95430 -0.00000 0.00000 -0.00000 -0.00000 1.95430 A9 2.02333 -0.00000 0.00000 0.00000 0.00000 2.02333 A10 2.11342 0.00000 0.00000 0.00000 0.00000 2.11342 A11 2.14639 -0.00000 0.00000 -0.00000 -0.00000 2.14639 A12 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A13 2.13570 -0.00000 0.00000 -0.00000 -0.00000 2.13570 A14 2.21485 0.00000 0.00000 0.00000 0.00000 2.21485 A15 1.96968 -0.00000 0.00000 -0.00000 -0.00000 1.96968 A16 1.87661 -0.00000 0.00000 -0.00000 -0.00000 1.87661 A17 1.88667 0.00000 0.00000 0.00000 0.00000 1.88667 A18 1.93263 0.00000 0.00000 0.00000 0.00000 1.93263 A19 1.90470 0.00000 0.00000 0.00000 0.00000 1.90470 A20 1.89148 -0.00000 0.00000 -0.00000 -0.00000 1.89148 A21 1.91701 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.01418 D103 -0.00610 -0.00000 0.00000 -0.00000 -0.00000 -0.00610 D104 3.13166 -0.00000 0.00000 -0.00000 -0.00000 3.13166 D105 0.00815 -0.00000 0.00000 -0.00000 -0.00000 0.00815 D106 3.12315 -0.00000 0.00000 -0.00000 -0.00000 3.12315 D107 -3.10889 -0.00000 0.00000 -0.00000 -0.00000 -3.10889 D108 0.00611 0.00000 0.00000 0.00000 0.00000 0.00611 D109 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D110 0.00122 -0.00000 0.00000 -0.00000 -0.00000 0.00122 D111 0.00450 -0.00000 0.00000 0.00000 0.00000 0.00450 D112 -3.13652 -0.00000 0.00000 0.00000 0.00000 -3.13652 D113 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 D114 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D115 0.00402 0.00000 0.00000 0.00000 0.00000 0.00402 D116 3.14057 0.00000 0.00000 -0.00000 -0.00000 3.14057 D117 -0.00409 -0.00000 0.00000 -0.00000 -0.00000 -0.00409 D118 3.13194 -0.00000 0.00000 -0.00000 -0.00000 3.13194 D119 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 3.11434 0.00000 0.00000 0.00000 0.00000 3.11434 D122 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D123 -0.02181 0.00000 0.00000 0.00000 0.00000 -0.02181 D124 -3.13714 -0.00000 0.00000 -0.00000 -0.00000 -3.13714 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 0.000002 0.000004 YES Predicted change in Energy=-1.473428D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889674 8.119408 6.736369 2 9 0 -1.800405 10.944558 2.998097 3 9 0 2.388506 9.343134 -0.059906 4 8 0 1.183677 8.321242 4.464978 5 7 0 1.090544 11.287193 4.951608 6 7 0 2.380329 11.054772 5.310098 7 7 0 2.211475 12.976308 4.100030 8 7 0 -0.463713 7.306567 6.529694 9 7 0 3.547364 3.961501 12.095935 10 6 0 2.999986 12.099130 4.775774 11 6 0 1.016206 12.424398 4.228600 12 6 0 0.045006 10.325131 5.218333 13 6 0 0.055819 9.132674 4.225715 14 6 0 -1.258605 8.305598 4.409739 15 6 0 -1.273268 7.081875 3.494808 16 6 0 -1.412805 7.884441 5.841368 17 6 0 -2.155792 7.391282 8.101712 18 6 0 -0.861303 7.022424 7.819144 19 6 0 2.796129 4.484017 11.368213 20 6 0 0.074055 6.373918 8.739456 21 6 0 -0.235427 6.215451 10.099928 22 6 0 0.650154 5.596682 10.964109 23 6 0 1.880378 5.120061 10.482546 24 6 0 2.202561 5.275755 9.125816 25 6 0 1.307174 5.895391 8.270085 26 6 0 0.169785 9.633871 2.795873 27 6 0 1.242635 9.248763 1.990499 28 6 0 1.342336 9.732675 0.694829 29 6 0 0.408848 10.600437 0.148575 30 6 0 -0.661894 10.997114 0.942733 31 6 0 -0.758882 10.511882 2.236392 32 1 0 4.067038 12.233457 4.889196 33 1 0 0.080190 12.804399 3.841429 34 1 0 1.025746 7.877945 5.317611 35 1 0 -2.100003 8.956512 4.152017 36 1 0 -2.712276 7.262740 9.018870 37 1 0 -1.175980 6.589493 10.492049 38 1 0 0.401738 5.481724 12.013708 39 1 0 3.152319 4.907928 8.752314 40 1 0 1.554407 6.010303 7.220370 41 1 0 1.994362 8.576085 2.383321 42 1 0 0.522283 10.957525 -0.868334 43 1 0 -1.417957 11.680537 0.573516 44 1 0 -0.908599 10.855467 5.175076 45 1 0 0.182928 9.946825 6.234030 46 1 0 -0.411536 6.443130 3.702128 47 1 0 -2.183087 6.496687 3.646177 48 1 0 -1.232133 7.384599 2.445330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810681 0.000000 3 F 8.691722 5.427974 0.000000 4 O 4.668206 4.235360 4.792749 0.000000 5 N 5.390953 3.505879 5.529859 3.007050 0.000000 6 N 6.198672 4.778706 5.636197 3.101353 1.358705 7 N 7.520736 4.630058 5.525971 4.781129 2.198813 8 N 2.566848 5.243462 7.463617 2.829578 4.555377 9 N 9.351396 12.654342 13.344264 9.100872 10.523457 10 C 7.373616 5.247564 5.599394 4.203334 2.082337 11 C 6.330698 3.411357 5.456068 4.113370 1.349630 12 C 3.972655 2.952740 5.857995 2.424807 1.445634 13 C 4.000752 2.869763 4.883878 1.409870 2.497906 14 C 2.847500 3.041445 5.861367 2.442957 3.834323 15 C 3.767885 3.930002 5.581924 2.917849 5.039304 16 C 1.742808 4.195085 7.169573 2.971021 4.317077 17 C 1.712575 6.228880 9.543184 5.024213 5.969923 18 C 2.547560 6.285502 8.833254 4.137548 5.497338 19 C 8.185256 11.529335 12.424937 8.060952 9.506053 20 C 3.980300 7.574137 9.570877 4.826437 6.286598 21 C 4.688668 8.674653 10.949413 6.180686 7.347515 22 C 6.063689 9.902644 11.772284 7.067289 8.290116 23 C 6.766338 10.172999 11.368194 6.851575 8.321577 24 C 6.302910 9.257862 10.047668 5.660082 7.402566 25 C 4.991199 7.933788 9.079921 4.514293 6.334884 26 C 5.213578 2.374961 3.628046 2.353059 2.868531 27 C 6.393332 3.626439 2.350763 2.643259 3.598124 28 C 7.550678 4.080505 1.347530 4.028814 4.538733 29 C 7.773981 3.622015 2.354425 4.942309 4.899538 30 C 6.841813 2.350211 3.611907 4.792978 4.384777 31 C 5.523947 1.360945 4.067555 3.679543 3.375483 32 H 8.290554 6.297968 5.972021 4.878437 3.123912 33 H 6.256989 2.776122 5.703428 4.658884 2.134298 34 H 4.171534 4.771937 5.737733 0.973877 3.429451 35 H 2.828992 2.318107 6.167372 3.359177 4.031255 36 H 2.444415 7.115968 10.619330 6.085788 6.870247 37 H 4.402559 8.689984 11.473092 6.700188 7.609337 38 H 6.755818 10.769086 12.830817 8.102938 9.167943 39 H 7.133254 9.699556 9.894932 5.823016 7.706576 40 H 4.942918 7.309530 8.050211 3.615255 5.762640 41 H 6.558306 4.515293 2.590960 2.248432 3.842277 42 H 8.804990 4.510469 2.596652 5.985954 5.856904 43 H 7.268311 2.562523 4.511523 5.761670 5.061125 44 H 3.721332 2.354250 6.368915 3.362166 2.057401 45 H 3.610080 3.924327 6.696465 2.602608 2.065179 46 H 4.261185 4.763136 5.513906 2.579525 5.223255 47 H 3.561148 4.511098 6.537336 3.915933 5.947248 48 H 4.658369 3.647162 4.818826 3.285182 5.187148 6 7 8 9 10 6 N 0.000000 7 N 2.277076 0.000000 8 N 4.860559 6.723530 0.000000 9 N 9.885547 12.123772 7.632906 0.000000 10 C 1.326711 1.359345 6.167829 10.959261 0.000000 11 C 2.215028 1.322801 5.803223 11.828878 2.083406 12 C 2.448373 3.601795 3.330194 10.003185 3.474887 13 C 3.205261 4.408647 2.985448 10.043519 4.215513 14 C 4.648704 5.826912 2.474697 10.052171 5.714934 15 C 5.694556 6.874160 3.149031 10.341886 6.713750 16 C 4.972033 6.488048 1.307098 8.894512 6.194499 17 C 6.464569 8.141190 2.311178 7.761650 7.733547 18 C 5.750071 7.663061 1.378947 6.862692 7.067149 19 C 8.946981 11.193181 6.481098 1.169169 10.074312 20 C 6.244180 8.347717 2.458064 5.399035 7.553139 21 C 7.294085 9.364576 3.740217 4.834650 8.569259 22 C 8.046868 10.198636 4.881439 3.514068 9.278956 23 C 7.888280 10.127524 5.089265 2.593092 9.084502 24 C 6.927362 9.195495 4.239465 3.515304 8.131249 25 C 6.044203 8.267194 2.855945 4.836891 7.318621 26 C 3.636867 4.128100 4.445119 11.405042 4.243531 27 C 3.946613 4.391282 5.223795 11.635582 4.355529 28 C 4.911831 4.782463 6.572174 12.967414 5.000203 29 C 5.543869 4.950578 7.233921 14.023736 5.510993 30 C 5.322812 4.705527 6.698772 13.842385 5.414426 31 C 4.426855 4.285973 5.365968 12.596104 4.805924 32 H 2.100344 2.148889 6.891530 10.983278 1.081438 33 H 3.241732 2.153788 6.144002 12.583919 3.145729 34 H 3.453575 5.374175 2.003524 8.224523 4.691441 35 H 5.081065 5.894939 3.324621 10.952110 6.022874 36 H 7.353171 9.004619 3.354691 7.716839 8.603748 37 H 7.709647 9.650086 4.089227 5.638153 8.970541 38 H 8.939355 11.048539 5.844097 3.494683 10.145376 39 H 7.087207 9.360966 4.875367 3.497368 8.218848 40 H 5.456918 7.661167 2.496026 5.651601 6.718599 41 H 3.854722 4.728234 4.984598 10.864670 4.375724 42 H 6.452505 5.622588 8.308580 15.038874 6.268830 43 H 6.103587 5.223801 7.451057 14.731058 6.111662 44 H 3.297727 3.922824 3.824606 10.736884 4.121065 45 H 2.628644 4.224539 2.734323 9.028037 3.833373 46 H 5.625595 7.051306 2.956919 9.606631 6.691901 47 H 6.661046 7.842425 3.453522 10.519679 7.715413 48 H 5.892958 6.772272 4.156752 11.300238 6.750452 11 12 13 14 15 11 C 0.000000 12 C 2.515894 0.000000 13 C 3.428965 1.551567 0.000000 14 C 4.708725 2.536087 1.563851 0.000000 15 C 5.858558 3.902191 2.550779 1.528009 0.000000 16 C 5.395584 2.910386 2.515010 1.500237 2.483934 17 C 7.098931 4.665282 4.790304 3.907887 4.700866 18 C 6.752657 4.300405 4.266966 3.664482 4.344321 19 C 10.825519 8.916744 8.951792 8.914354 9.235765 20 C 7.605510 5.292564 5.290078 4.924817 5.461027 21 C 8.636556 6.387338 6.565165 6.147671 6.742063 22 C 9.597853 7.465814 7.632982 7.344478 7.854668 23 C 9.654635 7.627142 7.653627 7.541873 7.913449 24 C 8.746043 6.739411 6.595098 6.587944 6.859425 25 C 7.684153 5.525292 5.329429 5.224423 5.556050 26 C 3.249028 2.522246 1.519420 2.531634 3.013901 27 C 3.891660 3.607186 2.533416 3.605341 3.645288 28 C 4.454130 4.743012 3.805560 4.754156 4.659186 29 C 4.510246 5.090247 4.347646 5.119004 5.138781 30 C 3.956018 4.385433 3.843075 4.429498 4.713382 31 C 3.282918 3.094040 2.554087 3.137013 3.689601 32 H 3.127367 4.463942 5.113212 6.634789 7.549966 33 H 1.081863 2.836172 3.691861 4.728061 5.890610 34 H 4.675069 2.638262 1.925445 2.495071 3.040034 35 H 4.662924 2.758842 2.164263 1.094559 2.151669 36 H 7.968123 5.605794 5.842374 4.944168 5.711279 37 H 8.836436 6.577072 6.874012 6.320312 7.015218 38 H 10.449220 8.352423 8.608247 8.279574 8.828237 39 H 9.029080 7.175688 6.922924 7.061046 7.207859 40 H 7.097955 4.990409 4.578529 4.591412 4.798315 41 H 4.378511 3.859591 2.731695 3.842048 3.761047 42 H 5.326764 6.138015 5.431115 6.169467 6.105872 43 H 4.454000 5.054870 4.690649 5.111968 5.450007 44 H 2.657487 1.092012 2.190755 2.685159 4.146840 45 H 3.294613 1.092602 2.170790 2.845994 4.222770 46 H 6.171806 4.192521 2.779606 2.164955 1.092502 47 H 6.761098 4.700324 3.506706 2.170219 1.092303 48 H 5.799539 4.238792 2.807910 2.169757 1.093041 16 17 18 19 20 16 C 0.000000 17 C 2.429895 0.000000 18 C 2.226842 1.375355 0.000000 19 C 7.734599 6.606341 5.693524 0.000000 20 C 3.590453 2.532581 1.463704 4.229867 0.000000 21 C 4.723037 3.010523 2.498980 3.714397 1.404199 22 C 5.977635 4.391724 3.769357 2.450823 2.425915 23 C 6.326720 5.207445 4.269604 1.423923 2.805944 24 C 5.537482 4.951715 3.761051 2.451023 2.426061 25 C 4.153706 3.775999 2.485124 3.715826 1.403523 26 C 3.852290 6.212040 5.754655 10.339425 6.779575 27 C 4.872569 7.235085 6.584545 10.632858 7.428239 28 C 6.123205 8.519444 7.934567 11.982615 8.809416 29 C 6.565283 8.951449 8.558801 12.999614 9.580125 30 C 5.852284 8.153817 7.944995 12.769847 9.094199 31 C 4.508538 6.789070 6.584370 11.504930 7.752830 32 H 7.060400 8.514137 7.747774 10.180702 8.068619 33 H 5.516772 7.242338 7.080951 11.543724 8.083427 34 H 2.494172 4.255613 3.248159 7.159804 3.857051 35 H 2.115534 4.248899 4.326995 9.800449 5.695693 36 H 3.488790 1.080452 2.218827 6.601760 2.937978 37 H 4.833406 2.704923 2.725963 4.580212 2.163479 38 H 6.867561 5.048869 4.643640 2.673050 3.409414 39 H 6.178478 5.896301 4.631529 2.673854 3.409545 40 H 3.770728 4.055791 2.686740 4.590863 2.152041 41 H 4.903595 7.164323 6.333786 9.905358 6.995539 42 H 7.629450 10.017579 9.636991 14.028890 10.654576 43 H 6.493122 8.695737 8.631744 13.640891 9.852354 44 H 3.086287 4.703325 4.656775 9.626803 5.809880 45 H 2.637038 3.935561 3.486420 7.939202 4.365166 46 H 2.766996 4.826775 4.181828 8.537921 5.061152 47 H 2.708885 4.544539 4.408760 9.406023 5.572365 48 H 3.437377 5.731304 5.398756 10.210687 6.507199 21 22 23 24 25 21 C 0.000000 22 C 1.383451 0.000000 23 C 2.413070 1.404465 0.000000 24 C 2.788495 2.427402 1.403124 0.000000 25 C 2.414618 2.789026 2.413438 1.384898 0.000000 26 C 8.074591 9.124129 9.076649 7.949436 6.725837 27 C 8.783421 9.706410 9.464025 8.223078 7.119162 28 C 10.164452 11.092505 10.833518 9.575264 8.491790 29 C 10.893696 11.919377 11.789439 10.590585 9.428858 30 C 10.339265 11.459237 11.489602 10.387584 9.143025 31 C 8.975997 10.115217 10.199828 9.146110 7.873121 32 H 9.048720 9.624263 9.309535 8.356724 7.695345 33 H 9.093001 10.149316 10.314755 9.439793 8.297764 34 H 5.217758 6.101489 5.917168 4.760117 3.567468 35 H 6.809383 8.078144 8.404605 7.536491 6.159367 36 H 2.898323 4.226776 5.275025 5.302373 4.311182 37 H 1.085498 2.131497 3.391260 3.873891 3.403667 38 H 2.146366 1.084704 2.159082 3.409590 3.873712 39 H 3.873306 3.409875 2.157901 1.084823 2.147601 40 H 3.396681 3.873543 3.397143 2.142519 1.084541 41 H 8.372011 9.182246 8.806505 7.509778 6.504793 42 H 11.973477 12.990831 12.836000 11.618471 10.476257 43 H 11.046179 12.216988 12.333197 11.281455 10.006569 44 H 6.799785 7.974800 8.297140 7.511382 6.252287 45 H 5.389187 6.443267 6.650479 5.853224 4.671570 46 H 6.404271 7.387829 7.278561 6.132916 4.911233 47 H 6.747101 7.898696 8.071108 7.123975 5.824431 48 H 7.807253 8.905574 8.911381 7.802131 6.526377 26 27 28 29 30 26 C 0.000000 27 C 1.395687 0.000000 28 C 2.408116 1.386677 0.000000 29 C 2.828354 2.432058 1.386652 0.000000 30 C 2.446272 2.789583 2.382688 1.390873 0.000000 31 C 1.395114 2.379496 2.720055 2.393829 1.385067 32 H 5.131124 5.028726 5.592014 6.206657 6.282190 33 H 3.339680 4.173699 4.574887 4.313077 3.495627 34 H 3.189845 3.604976 4.991029 5.874645 5.631776 35 H 2.729447 3.991340 4.940069 5.002437 4.065922 36 H 7.256324 8.305637 9.582803 9.978165 9.130915 37 H 8.385133 9.230264 10.592782 11.206552 10.529998 38 H 10.112498 10.740689 12.127338 12.922176 12.414400 39 H 8.167572 8.259049 9.564376 10.674999 10.612067 40 H 5.884182 6.159252 7.515565 8.508344 8.317993 41 H 2.148998 1.082543 2.147987 3.406750 3.871999 42 H 3.911870 3.407594 2.148539 1.083736 2.164210 43 H 3.413010 3.872998 3.380548 2.164350 1.083983 44 H 2.883716 4.165433 5.138092 5.202539 4.241893 45 H 3.452397 4.429201 5.663289 6.124624 5.460280 46 H 3.367500 3.679339 4.789679 5.530278 5.330639 47 H 4.012598 4.695823 5.622337 5.982650 5.465938 48 H 2.673476 3.131526 3.899436 4.278962 3.953888 31 32 33 34 35 31 C 0.000000 32 H 5.769809 0.000000 33 H 2.921613 4.161580 0.000000 34 H 4.429044 5.329491 5.229067 0.000000 35 H 2.808452 7.022407 4.433503 3.506027 0.000000 36 H 7.770115 9.365967 8.081693 5.296282 5.189412 37 H 9.149589 9.525520 9.188785 5.769100 6.830271 38 H 11.056465 10.477547 10.977755 7.139256 8.952041 39 H 9.442406 8.332092 9.793315 5.014030 8.070976 40 H 7.103208 7.104599 7.729832 2.718099 5.607999 41 H 3.368865 4.894053 4.865056 3.167913 4.476252 42 H 3.388112 6.880584 5.078214 6.928434 6.007026 43 H 2.136654 7.001141 3.766532 6.552696 4.548755 44 H 2.962487 5.170836 2.560206 3.553540 2.464168 45 H 4.145770 4.703571 3.728382 2.414628 3.244576 46 H 4.338637 7.415836 6.381766 2.595045 3.061112 47 H 4.487498 8.574361 6.704310 3.872747 2.512670 48 H 3.169782 7.587167 5.748523 3.686653 2.477274 36 37 38 39 40 36 H 0.000000 37 H 2.232425 0.000000 38 H 4.673130 2.455970 0.000000 39 H 6.325319 4.958680 4.304837 0.000000 40 H 4.796642 4.300506 4.958238 2.472934 0.000000 41 H 8.240620 8.930234 10.239915 7.440451 5.493072 42 H 11.039502 12.289105 13.998068 11.664972 9.537684 43 H 9.618534 11.151439 13.138286 11.560640 9.228606 44 H 5.561987 6.822041 8.795509 8.041201 5.807344 45 H 4.831340 5.590083 7.306824 6.367850 4.283693 46 H 5.850889 6.834385 8.406430 6.368852 4.053430 47 H 5.452771 6.920176 8.816294 7.554028 5.194255 48 H 6.739221 8.086102 9.891629 8.070649 5.696886 41 42 43 44 45 41 H 0.000000 42 H 4.290867 0.000000 43 H 4.955496 2.523135 0.000000 44 H 4.627814 6.211331 4.702610 0.000000 45 H 4.470814 7.181939 6.132700 1.771566 0.000000 46 H 3.475211 6.491602 6.183165 4.678180 4.363461 47 H 4.834230 6.899196 6.074452 4.791744 4.919193 48 H 3.440022 5.179202 4.689701 4.427540 4.787656 46 47 48 46 H 0.000000 47 H 1.773243 0.000000 48 H 1.771803 1.770518 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): 0.2419190 0.0696877 0.0645811 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 3124.6907153811 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-28393.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1649. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2424 2160. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 754. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1275 225. Error on total polarization charges = 0.00904 SCF Done: E(RM06L) = -1795.28692322 A.U. after 2 cycles NFock= 2 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 0.000000754 -0.000000033 0.000001537 2 9 -0.000001175 0.000000355 0.000001420 3 9 -0.000002878 0.000000448 -0.000000993 4 8 -0.000000544 0.000000127 -0.000000395 5 7 -0.000000110 0.000000061 -0.000000045 6 7 0.000000098 -0.000000084 -0.000000921 7 7 -0.000000666 0.000000050 -0.000000596 8 7 0.000000492 -0.000000140 0.000000316 9 7 0.000003202 -0.000000779 -0.000002187 10 6 -0.000000089 -0.000000188 -0.000000912 11 6 -0.000000468 0.000000111 -0.000000087 12 6 -0.000000071 0.000000030 0.000000248 13 6 -0.000000550 0.000000132 0.000000111 14 6 -0.000000611 0.000000206 0.000000909 15 6 -0.000001084 0.000000285 0.000000713 16 6 0.000000008 0.000000139 0.000000888 17 6 0.000001368 -0.000000172 0.000001300 18 6 0.000001224 -0.000000129 0.000000405 19 6 0.000003298 -0.000000947 -0.000001314 20 6 0.000001616 -0.000000331 -0.000000040 21 6 0.000002313 -0.000000387 -0.000000046 22 6 0.000002462 -0.000000454 -0.000000357 23 6 0.000002323 -0.000000469 -0.000001301 24 6 0.000001850 -0.000000422 -0.000001582 25 6 0.000001199 -0.000000263 -0.000000781 26 6 -0.000001380 0.000000317 0.000000222 27 6 -0.000001806 0.000000341 -0.000000444 28 6 -0.000002401 0.000000356 -0.000000343 29 6 -0.000002676 0.000000528 0.000000133 30 6 -0.000002273 0.000000509 0.000000745 31 6 -0.000001507 0.000000262 0.000000816 32 1 -0.000000104 -0.000000109 -0.000001586 33 1 -0.000000618 0.000000157 0.000000596 34 1 -0.000000066 -0.000000067 -0.000000406 35 1 -0.000000667 0.000000245 0.000001310 36 1 0.000001789 -0.000000182 0.000001468 37 1 0.000002576 -0.000000424 0.000000615 38 1 0.000003323 -0.000000668 -0.000000273 39 1 0.000001609 -0.000000492 -0.000001815 40 1 0.000000818 -0.000000237 -0.000000873 41 1 -0.000001628 0.000000234 -0.000000893 42 1 -0.000003211 0.000000616 0.000000130 43 1 -0.000002420 0.000000573 0.000001226 44 1 -0.000000068 0.000000083 0.000000862 45 1 0.000000488 -0.000000063 0.000000208 46 1 -0.000001034 0.000000216 0.000000181 47 1 -0.000001048 0.000000291 0.000001118 48 1 -0.000001658 0.000000368 0.000000712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003323 RMS 0.000001130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000512 RMS 0.000000051 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 9 10 11 12 15 13 18 17 19 20 21 22 23 24 25 26 27 28 29 30 31 37 DE= -6.87D-11 DEPred=-1.47D-12 R= 4.66D+01 Trust test= 4.66D+01 RLast= 1.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 -1 ITU= 0 -1 -1 -1 1 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00170 0.00281 0.00318 0.00367 0.00569 Eigenvalues --- 0.00779 0.00891 0.01016 0.01339 0.01624 Eigenvalues --- 0.01654 0.01822 0.01894 0.02013 0.02048 Eigenvalues --- 0.02091 0.02121 0.02131 0.02174 0.02181 Eigenvalues --- 0.02189 0.02207 0.02212 0.02218 0.02230 Eigenvalues --- 0.02241 0.02255 0.02258 0.02262 0.02409 Eigenvalues --- 0.02460 0.02636 0.03432 0.03852 0.04531 Eigenvalues --- 0.04784 0.05065 0.05314 0.05556 0.05594 Eigenvalues --- 0.05627 0.05900 0.06293 0.06960 0.07091 Eigenvalues --- 0.07633 0.08385 0.09093 0.09359 0.12583 Eigenvalues --- 0.14968 0.15184 0.15600 0.15871 0.15992 Eigenvalues --- 0.15997 0.16003 0.16005 0.16006 0.16009 Eigenvalues --- 0.16026 0.16103 0.16123 0.16535 0.16735 Eigenvalues --- 0.18955 0.19951 0.20567 0.21641 0.22041 Eigenvalues --- 0.22110 0.22862 0.23027 0.23584 0.23707 Eigenvalues --- 0.24298 0.24486 0.24761 0.24958 0.24995 Eigenvalues --- 0.25014 0.25495 0.25615 0.26280 0.26414 Eigenvalues --- 0.28574 0.29544 0.30203 0.30734 0.32020 Eigenvalues --- 0.33583 0.33963 0.34372 0.34495 0.34558 Eigenvalues --- 0.34725 0.34815 0.35053 0.35293 0.35397 Eigenvalues --- 0.35416 0.35435 0.35466 0.35484 0.35533 Eigenvalues --- 0.35725 0.35950 0.36278 0.37169 0.38560 Eigenvalues --- 0.39044 0.40305 0.41483 0.42088 0.42246 Eigenvalues --- 0.43173 0.44247 0.45109 0.45204 0.46016 Eigenvalues --- 0.46530 0.46770 0.46958 0.47265 0.47622 Eigenvalues --- 0.47933 0.49253 0.49423 0.50004 0.50491 Eigenvalues --- 0.51787 0.53261 0.53628 0.54592 0.58490 Eigenvalues --- 0.62528 0.66091 1.22399 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.72242567D-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= 1.69526617D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000262 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 3.29343 -0.00000 0.00000 -0.00000 -0.00000 3.29343 R2 3.23630 0.00000 0.00000 0.00000 0.00000 3.23630 R3 2.57181 0.00000 0.00000 0.00000 0.00000 2.57181 R4 2.54646 -0.00000 0.00000 -0.00000 -0.00000 2.54646 R5 2.66427 0.00000 0.00000 0.00000 0.00000 2.66427 R6 1.84036 0.00000 0.00000 0.00000 0.00000 1.84036 R7 2.56758 0.00000 0.00000 0.00000 0.00000 2.56758 R8 2.55043 -0.00000 0.00000 -0.00000 -0.00000 2.55043 R9 2.73185 -0.00000 0.00000 -0.00000 -0.00000 2.73185 R10 2.50712 -0.00000 0.00000 -0.00000 -0.00000 2.50712 R11 2.56879 0.00000 0.00000 0.00000 0.00000 2.56879 R12 2.49973 -0.00000 0.00000 -0.00000 -0.00000 2.49973 R13 2.47006 0.00000 0.00000 -0.00000 -0.00000 2.47006 R14 2.60583 -0.00000 0.00000 -0.00000 -0.00000 2.60583 R15 2.20941 -0.00000 0.00000 -0.00000 -0.00000 2.20941 R16 2.04362 0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04442 -0.00000 0.00000 -0.00000 -0.00000 2.04442 R18 2.93204 -0.00000 0.00000 -0.00000 -0.00000 2.93204 R19 2.06360 0.00000 0.00000 0.00000 0.00000 2.06360 R20 2.06472 -0.00000 0.00000 -0.00000 -0.00000 2.06472 R21 2.95525 0.00000 0.00000 0.00000 0.00000 2.95525 R22 2.87129 -0.00000 0.00000 -0.00000 -0.00000 2.87129 R23 2.88752 -0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83504 -0.00000 0.00000 -0.00000 -0.00000 2.83504 R25 2.06842 0.00000 0.00000 0.00000 0.00000 2.06842 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06415 0.00000 0.00000 -0.00000 -0.00000 2.06415 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59904 -0.00000 0.00000 -0.00000 -0.00000 2.59904 R30 2.04176 -0.00000 0.00000 0.00000 0.00000 2.04176 R31 2.76600 -0.00000 0.00000 -0.00000 -0.00000 2.76600 R32 2.69082 0.00000 0.00000 0.00000 0.00000 2.69083 R33 2.65355 -0.00000 0.00000 -0.00000 -0.00000 2.65355 R34 2.65227 -0.00000 0.00000 -0.00000 -0.00000 2.65227 R35 2.61434 0.00000 0.00000 0.00000 0.00000 2.61434 R36 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65405 0.00000 0.00000 0.00000 0.00000 2.65405 R38 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R39 2.65152 0.00000 0.00000 0.00000 0.00000 2.65152 R40 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R41 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R42 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R43 2.63747 -0.00000 0.00000 -0.00000 -0.00000 2.63747 R44 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R45 2.62044 -0.00000 0.00000 -0.00000 -0.00000 2.62044 R46 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 R47 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R48 2.62837 0.00000 0.00000 0.00000 0.00000 2.62837 R49 2.04796 0.00000 0.00000 0.00000 0.00000 2.04796 R50 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R51 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 A1 1.55976 0.00000 0.00000 0.00000 0.00000 1.55976 A2 1.85545 0.00000 0.00000 0.00000 0.00000 1.85545 A3 1.91534 0.00000 0.00000 0.00000 0.00000 1.91534 A4 2.12237 0.00000 0.00000 0.00000 0.00000 2.12237 A5 2.23922 -0.00000 0.00000 -0.00000 -0.00000 2.23922 A6 1.77466 -0.00000 0.00000 -0.00000 -0.00000 1.77466 A7 1.77889 0.00000 0.00000 0.00000 0.00000 1.77889 A8 1.95430 -0.00000 0.00000 -0.00000 -0.00000 1.95430 A9 2.02333 -0.00000 0.00000 -0.00000 -0.00000 2.02333 A10 2.11342 0.00000 0.00000 0.00000 0.00000 2.11342 A11 2.14639 0.00000 0.00000 0.00000 0.00000 2.14639 A12 1.93249 -0.00000 0.00000 -0.00000 -0.00000 1.93249 A13 2.13570 -0.00000 0.00000 0.00000 0.00000 2.13570 A14 2.21485 0.00000 0.00000 0.00000 0.00000 2.21485 A15 1.96968 -0.00000 0.00000 0.00000 0.00000 1.96968 A16 1.87661 0.00000 0.00000 0.00000 0.00000 1.87661 A17 1.88667 -0.00000 0.00000 -0.00000 -0.00000 1.88667 A18 1.93263 -0.00000 0.00000 -0.00000 -0.00000 1.93263 A19 1.90470 0.00000 0.00000 -0.00000 -0.00000 1.90470 A20 1.89148 0.00000 0.00000 0.00000 0.00000 1.89148 A21 1.91701 -0.00000 0.00000 -0.00000 -0.00000 1.91701 A22 1.92626 0.00000 0.00000 0.00000 0.00000 1.92626 A23 1.86455 0.00000 0.00000 0.00000 0.00000 1.86455 A24 1.90215 0.00000 0.00000 -0.00000 -0.00000 1.90215 A25 1.92735 -0.00000 0.00000 -0.00000 -0.00000 1.92735 A26 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A27 1.94031 -0.00000 0.00000 0.00000 0.00000 1.94031 A28 1.92533 0.00000 0.00000 0.00000 0.00000 1.92533 A29 1.87957 0.00000 0.00000 -0.00000 -0.00000 1.87957 A30 1.92365 -0.00000 0.00000 -0.00000 -0.00000 1.92365 A31 1.90487 -0.00000 0.00000 -0.00000 -0.00000 1.90487 A32 1.88875 -0.00000 0.00000 0.00000 0.00000 1.88875 A33 1.92521 0.00000 0.00000 0.00000 0.00000 1.92521 A34 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A35 1.93130 0.00000 0.00000 0.00000 0.00000 1.93130 A36 1.89386 -0.00000 0.00000 -0.00000 -0.00000 1.89386 A37 1.89067 0.00000 0.00000 0.00000 0.00000 1.89067 A38 1.88891 -0.00000 0.00000 -0.00000 -0.00000 1.88891 A39 1.98721 0.00000 0.00000 0.00000 0.00000 1.98721 A40 2.14041 0.00000 0.00000 0.00000 0.00000 2.14041 A41 2.15556 -0.00000 0.00000 -0.00000 -0.00000 2.15556 A42 1.93217 -0.00000 0.00000 -0.00000 -0.00000 1.93217 A43 2.10206 -0.00000 0.00000 0.00000 0.00000 2.10206 A44 2.24882 0.00000 0.00000 0.00000 0.00000 2.24882 A45 1.99131 0.00000 0.00000 0.00000 0.00000 1.99131 A46 2.08862 0.00000 0.00000 -0.00000 -0.00000 2.08862 A47 2.20323 -0.00000 0.00000 -0.00000 -0.00000 2.20323 A48 2.11570 -0.00000 0.00000 -0.00000 -0.00000 2.11570 A49 2.09698 -0.00000 0.00000 -0.00000 -0.00000 2.09698 A50 2.07051 0.00000 0.00000 0.00000 0.00000 2.07051 A51 2.11133 0.00000 0.00000 0.00000 0.00000 2.11133 A52 2.09679 0.00000 0.00000 0.00000 0.00000 2.09679 A53 2.07501 -0.00000 0.00000 -0.00000 -0.00000 2.07501 A54 2.09245 -0.00000 0.00000 -0.00000 -0.00000 2.09245 A55 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A56 2.09027 -0.00000 0.00000 -0.00000 -0.00000 2.09027 A57 2.09630 0.00000 0.00000 0.00000 0.00000 2.09630 A58 2.09823 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.12043 A78 2.07978 -0.00000 0.00000 -0.00000 -0.00000 2.07978 A79 2.12032 0.00000 0.00000 0.00000 0.00000 2.12032 A80 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A81 2.07722 -0.00000 0.00000 -0.00000 -0.00000 2.07722 A82 2.05439 0.00000 0.00000 0.00000 0.00000 2.05439 A83 2.15128 0.00000 0.00000 0.00000 0.00000 2.15128 A84 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 A85 3.14204 0.00000 0.00000 0.00000 0.00000 3.14204 D1 0.00009 0.00000 0.00000 0.00000 0.00000 0.00010 D2 3.13713 0.00000 0.00000 0.00000 0.00000 3.13713 D3 0.00461 -0.00000 0.00000 -0.00000 -0.00000 0.00460 D4 -3.12120 -0.00000 0.00000 -0.00000 -0.00000 -3.12120 D5 1.22419 0.00000 0.00000 0.00000 0.00000 1.22419 D6 -0.87347 0.00000 0.00000 0.00000 0.00000 -0.87347 D7 -2.96830 -0.00000 0.00000 0.00000 0.00000 -2.96830 D8 0.01029 0.00000 0.00000 0.00000 0.00000 0.01029 D9 3.04138 0.00000 0.00000 0.00000 0.00000 3.04138 D10 -0.01273 -0.00000 0.00000 -0.00000 -0.00000 -0.01273 D11 -3.13694 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-0.00000 -0.00455 D121 3.11434 -0.00000 0.00000 -0.00000 -0.00000 3.11434 D122 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D123 -0.02181 -0.00000 0.00000 -0.00000 -0.00000 -0.02181 D124 -3.13714 0.00000 0.00000 0.00000 0.00000 -3.13714 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.333000D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889675 8.119406 6.736367 2 9 0 -1.800402 10.944559 2.998099 3 9 0 2.388505 9.343132 -0.059906 4 8 0 1.183679 8.321242 4.464979 5 7 0 1.090544 11.287194 4.951609 6 7 0 2.380329 11.054772 5.310097 7 7 0 2.211472 12.976310 4.100033 8 7 0 -0.463714 7.306566 6.529693 9 7 0 3.547364 3.961501 12.095935 10 6 0 2.999985 12.099132 4.775774 11 6 0 1.016204 12.424400 4.228602 12 6 0 0.045006 10.325130 5.218333 13 6 0 0.055820 9.132673 4.225716 14 6 0 -1.258605 8.305598 4.409739 15 6 0 -1.273268 7.081875 3.494807 16 6 0 -1.412805 7.884440 5.841367 17 6 0 -2.155792 7.391281 8.101711 18 6 0 -0.861303 7.022424 7.819143 19 6 0 2.796130 4.484017 11.368213 20 6 0 0.074055 6.373918 8.739456 21 6 0 -0.235425 6.215455 10.099928 22 6 0 0.650156 5.596687 10.964109 23 6 0 1.880378 5.120061 10.482546 24 6 0 2.202559 5.275752 9.125815 25 6 0 1.307172 5.895388 8.270084 26 6 0 0.169786 9.633870 2.795873 27 6 0 1.242635 9.248762 1.990499 28 6 0 1.342336 9.732674 0.694829 29 6 0 0.408849 10.600436 0.148576 30 6 0 -0.661893 10.997114 0.942734 31 6 0 -0.758881 10.511882 2.236393 32 1 0 4.067037 12.233459 4.889195 33 1 0 0.080187 12.804401 3.841434 34 1 0 1.025747 7.877944 5.317612 35 1 0 -2.100002 8.956512 4.152017 36 1 0 -2.712276 7.262738 9.018869 37 1 0 -1.175977 6.589500 10.492050 38 1 0 0.401741 5.481732 12.013709 39 1 0 3.152316 4.907922 8.752312 40 1 0 1.554404 6.010297 7.220368 41 1 0 1.994362 8.576083 2.383321 42 1 0 0.522282 10.957524 -0.868334 43 1 0 -1.417956 11.680538 0.573518 44 1 0 -0.908599 10.855466 5.175076 45 1 0 0.182928 9.946824 6.234031 46 1 0 -0.411535 6.443130 3.702127 47 1 0 -2.183086 6.496688 3.646176 48 1 0 -1.232133 7.384600 2.445329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810681 0.000000 3 F 8.691721 5.427974 0.000000 4 O 4.668206 4.235359 4.792750 0.000000 5 N 5.390954 3.505876 5.529861 3.007050 0.000000 6 N 6.198675 4.778702 5.636196 3.101352 1.358705 7 N 7.520737 4.630055 5.525977 4.781130 2.198812 8 N 2.566848 5.243461 7.463616 2.829578 4.555378 9 N 9.351396 12.654340 13.344264 9.100870 10.523457 10 C 7.373618 5.247560 5.599397 4.203334 2.082337 11 C 6.330698 3.411354 5.456073 4.113371 1.349630 12 C 3.972656 2.952738 5.857996 2.424807 1.445634 13 C 4.000753 2.869762 4.883878 1.409870 2.497906 14 C 2.847500 3.041444 5.861366 2.442958 3.834323 15 C 3.767884 3.930002 5.581922 2.917850 5.039304 16 C 1.742807 4.195084 7.169572 2.971021 4.317077 17 C 1.712575 6.228879 9.543183 5.024212 5.969923 18 C 2.547560 6.285500 8.833253 4.137547 5.497338 19 C 8.185256 11.529332 12.424937 8.060951 9.506053 20 C 3.980300 7.574135 9.570877 4.826436 6.286598 21 C 4.688668 8.674650 10.949411 6.180683 7.347511 22 C 6.063688 9.902641 11.772282 7.067287 8.290113 23 C 6.766338 10.172996 11.368193 6.851573 8.321576 24 C 6.302910 9.257860 10.047668 5.660081 7.402568 25 C 4.991199 7.933786 9.079920 4.514293 6.334886 26 C 5.213578 2.374961 3.628046 2.353059 2.868531 27 C 6.393332 3.626439 2.350763 2.643259 3.598125 28 C 7.550678 4.080505 1.347530 4.028814 4.538734 29 C 7.773980 3.622015 2.354425 4.942310 4.899538 30 C 6.841813 2.350211 3.611907 4.792978 4.384776 31 C 5.523947 1.360945 4.067555 3.679543 3.375481 32 H 8.290556 6.297964 5.972023 4.878438 3.123912 33 H 6.256988 2.776120 5.703435 4.658886 2.134298 34 H 4.171534 4.771937 5.737733 0.973878 3.429452 35 H 2.828992 2.318106 6.167371 3.359177 4.031254 36 H 2.444415 7.115967 10.619330 6.085787 6.870247 37 H 4.402559 8.689979 11.473090 6.700185 7.609331 38 H 6.755818 10.769082 12.830815 8.102936 9.167939 39 H 7.133254 9.699555 9.894933 5.823016 7.706579 40 H 4.942917 7.309529 8.050212 3.615256 5.762645 41 H 6.558306 4.515292 2.590960 2.248433 3.842279 42 H 8.804989 4.510469 2.596652 5.985954 5.856904 43 H 7.268310 2.562523 4.511523 5.761670 5.061124 44 H 3.721333 2.354247 6.368916 3.362166 2.057401 45 H 3.610082 3.924325 6.696466 2.602607 2.065179 46 H 4.261184 4.763136 5.513903 2.579526 5.223255 47 H 3.561146 4.511098 6.537334 3.915934 5.947248 48 H 4.658368 3.647162 4.818824 3.285183 5.187148 6 7 8 9 10 6 N 0.000000 7 N 2.277076 0.000000 8 N 4.860560 6.723531 0.000000 9 N 9.885548 12.123772 7.632906 0.000000 10 C 1.326711 1.359346 6.167830 10.959262 0.000000 11 C 2.215028 1.322801 5.803223 11.828878 2.083407 12 C 2.448374 3.601795 3.330194 10.003185 3.474887 13 C 3.205260 4.408648 2.985447 10.043518 4.215513 14 C 4.648703 5.826912 2.474697 10.052171 5.714934 15 C 5.694555 6.874160 3.149031 10.341887 6.713750 16 C 4.972034 6.488048 1.307098 8.894513 6.194500 17 C 6.464571 8.141190 2.311178 7.761650 7.733548 18 C 5.750072 7.663060 1.378947 6.862693 7.067150 19 C 8.946982 11.193181 6.481098 1.169169 10.074313 20 C 6.244181 8.347717 2.458064 5.399036 7.553139 21 C 7.294083 9.364572 3.740216 4.834651 8.569256 22 C 8.046866 10.198632 4.881439 3.514069 9.278954 23 C 7.888281 10.127524 5.089265 2.593093 9.084503 24 C 6.927365 9.195497 4.239465 3.515305 8.131252 25 C 6.044207 8.267197 2.855945 4.836892 7.318625 26 C 3.636864 4.128101 4.445118 11.405041 4.243530 27 C 3.946612 4.391286 5.223795 11.635581 4.355530 28 C 4.911830 4.782467 6.572173 12.967413 5.000204 29 C 5.543867 4.950580 7.233920 14.023735 5.510993 30 C 5.322809 4.705527 6.698771 13.842384 5.414424 31 C 4.426852 4.285972 5.365967 12.596103 4.805922 32 H 2.100344 2.148889 6.891532 10.983281 1.081438 33 H 3.241732 2.153788 6.144002 12.583918 3.145729 34 H 3.453576 5.374177 2.003524 8.224521 4.691442 35 H 5.081064 5.894938 3.324621 10.952111 6.022873 36 H 7.353172 9.004618 3.354691 7.716839 8.603749 37 H 7.709643 9.650079 4.089226 5.638154 8.970536 38 H 8.939352 11.048534 5.844096 3.494683 10.145372 39 H 7.087212 9.360971 4.875367 3.497369 8.218854 40 H 5.456924 7.661174 2.496026 5.651602 6.718606 41 H 3.854723 4.728238 4.984598 10.864670 4.375726 42 H 6.452503 5.622591 8.308578 15.038873 6.268830 43 H 6.103584 5.223800 7.451056 14.731057 6.111659 44 H 3.297727 3.922823 3.824605 10.736883 4.121065 45 H 2.628645 4.224538 2.734324 9.028037 3.833373 46 H 5.625594 7.051307 2.956920 9.606632 6.691901 47 H 6.661045 7.842425 3.453522 10.519680 7.715413 48 H 5.892957 6.772273 4.156752 11.300239 6.750452 11 12 13 14 15 11 C 0.000000 12 C 2.515894 0.000000 13 C 3.428966 1.551567 0.000000 14 C 4.708725 2.536087 1.563851 0.000000 15 C 5.858558 3.902191 2.550779 1.528009 0.000000 16 C 5.395584 2.910387 2.515010 1.500237 2.483933 17 C 7.098930 4.665281 4.790304 3.907887 4.700866 18 C 6.752656 4.300405 4.266965 3.664481 4.344321 19 C 10.825518 8.916743 8.951791 8.914355 9.235766 20 C 7.605509 5.292563 5.290077 4.924817 5.461027 21 C 8.636552 6.387334 6.565162 6.147670 6.742064 22 C 9.597849 7.465811 7.632980 7.344477 7.854669 23 C 9.654634 7.627140 7.653626 7.541873 7.913450 24 C 8.746045 6.739412 6.595097 6.587943 6.859424 25 C 7.684155 5.525293 5.329429 5.224422 5.556049 26 C 3.249029 2.522246 1.519420 2.531634 3.013900 27 C 3.891664 3.607187 2.533416 3.605340 3.645286 28 C 4.454134 4.743012 3.805560 4.754155 4.659184 29 C 4.510249 5.090247 4.347646 5.119003 5.138779 30 C 3.956019 4.385432 3.843075 4.429497 4.713381 31 C 3.282917 3.094039 2.554087 3.137012 3.689600 32 H 3.127367 4.463943 5.113212 6.634789 7.549966 33 H 1.081863 2.836172 3.691863 4.728061 5.890611 34 H 4.675071 2.638263 1.925445 2.495072 3.040035 35 H 4.662923 2.758842 2.164263 1.094559 2.151668 36 H 7.968122 5.605794 5.842374 4.944168 5.711279 37 H 8.836429 6.577067 6.874008 6.320311 7.015219 38 H 10.449215 8.352419 8.608244 8.279573 8.828239 39 H 9.029084 7.175690 6.922925 7.061046 7.207858 40 H 7.097960 4.990413 4.578530 4.591412 4.798313 41 H 4.378516 3.859592 2.731695 3.842047 3.761046 42 H 5.326766 6.138015 5.431114 6.169466 6.105870 43 H 4.453999 5.054869 4.690648 5.111966 5.450006 44 H 2.657486 1.092012 2.190755 2.685158 4.146839 45 H 3.294612 1.092602 2.170789 2.845994 4.222770 46 H 6.171807 4.192521 2.779606 2.164955 1.092502 47 H 6.761098 4.700324 3.506706 2.170219 1.092303 48 H 5.799540 4.238792 2.807910 2.169757 1.093041 16 17 18 19 20 16 C 0.000000 17 C 2.429895 0.000000 18 C 2.226842 1.375355 0.000000 19 C 7.734600 6.606342 5.693525 0.000000 20 C 3.590452 2.532581 1.463704 4.229868 0.000000 21 C 4.723037 3.010523 2.498980 3.714398 1.404199 22 C 5.977634 4.391724 3.769357 2.450824 2.425915 23 C 6.326720 5.207445 4.269604 1.423924 2.805944 24 C 5.537482 4.951714 3.761051 2.451024 2.426061 25 C 4.153706 3.775999 2.485124 3.715827 1.403523 26 C 3.852289 6.212039 5.754654 10.339423 6.779574 27 C 4.872568 7.235085 6.584545 10.632857 7.428238 28 C 6.123204 8.519444 7.934566 11.982614 8.809415 29 C 6.565282 8.951448 8.558800 12.999613 9.580123 30 C 5.852283 8.153816 7.944994 12.769846 9.094198 31 C 4.508537 6.789069 6.584368 11.504929 7.752828 32 H 7.060401 8.514138 7.747775 10.180704 8.068620 33 H 5.516772 7.242336 7.080949 11.543723 8.083425 34 H 2.494173 4.255613 3.248159 7.159802 3.857049 35 H 2.115534 4.248899 4.326995 9.800449 5.695693 36 H 3.488790 1.080452 2.218827 6.601761 2.937978 37 H 4.833405 2.704923 2.725963 4.580213 2.163479 38 H 6.867561 5.048869 4.643640 2.673050 3.409415 39 H 6.178478 5.896301 4.631529 2.673855 3.409545 40 H 3.770728 4.055790 2.686740 4.590863 2.152041 41 H 4.903595 7.164323 6.333786 9.905358 6.995538 42 H 7.629449 10.017578 9.636990 14.028889 10.654575 43 H 6.493121 8.695736 8.631742 13.640890 9.852353 44 H 3.086286 4.703324 4.656774 9.626802 5.809878 45 H 2.637039 3.935562 3.486419 7.939201 4.365165 46 H 2.766996 4.826775 4.181829 8.537922 5.061153 47 H 2.708884 4.544539 4.408760 9.406024 5.572366 48 H 3.437377 5.731304 5.398756 10.210688 6.507199 21 22 23 24 25 21 C 0.000000 22 C 1.383451 0.000000 23 C 2.413070 1.404465 0.000000 24 C 2.788495 2.427402 1.403125 0.000000 25 C 2.414618 2.789026 2.413438 1.384898 0.000000 26 C 8.074588 9.124127 9.076648 7.949436 6.725837 27 C 8.783419 9.706409 9.464024 8.223077 7.119162 28 C 10.164450 11.092503 10.833517 9.575263 8.491789 29 C 10.893694 11.919375 11.789438 10.590585 9.428858 30 C 10.339262 11.459235 11.489600 10.387583 9.143024 31 C 8.975994 10.115214 10.199826 9.146109 7.873120 32 H 9.048718 9.624262 9.309537 8.356729 7.695350 33 H 9.092996 10.149311 10.314753 9.439794 8.297765 34 H 5.217756 6.101487 5.917166 4.760116 3.567467 35 H 6.809383 8.078144 8.404605 7.536491 6.159366 36 H 2.898324 4.226776 5.275025 5.302373 4.311182 37 H 1.085498 2.131497 3.391260 3.873891 3.403667 38 H 2.146366 1.084704 2.159082 3.409590 3.873712 39 H 3.873306 3.409875 2.157901 1.084823 2.147601 40 H 3.396681 3.873543 3.397143 2.142519 1.084541 41 H 8.372010 9.182245 8.806504 7.509777 6.504793 42 H 11.973475 12.990829 12.835998 11.618471 10.476256 43 H 11.046176 12.216985 12.333195 11.281454 10.006568 44 H 6.799782 7.974797 8.297138 7.511382 6.252287 45 H 5.389183 6.443263 6.650478 5.853225 4.671571 46 H 6.404273 7.387831 7.278562 6.132915 4.911232 47 H 6.747102 7.898697 8.071109 7.123974 5.824430 48 H 7.807254 8.905575 8.911381 7.802131 6.526377 26 27 28 29 30 26 C 0.000000 27 C 1.395687 0.000000 28 C 2.408116 1.386677 0.000000 29 C 2.828354 2.432058 1.386652 0.000000 30 C 2.446272 2.789583 2.382688 1.390873 0.000000 31 C 1.395114 2.379496 2.720055 2.393829 1.385067 32 H 5.131123 5.028727 5.592015 6.206656 6.282187 33 H 3.339684 4.173705 4.574894 4.313083 3.495630 34 H 3.189845 3.604977 4.991029 5.874645 5.631776 35 H 2.729446 3.991339 4.940067 5.002435 4.065921 36 H 7.256323 8.305636 9.582803 9.978164 9.130914 37 H 8.385130 9.230261 10.592779 11.206549 10.529994 38 H 10.112495 10.740687 12.127336 12.922174 12.414397 39 H 8.167573 8.259049 9.564376 10.675000 10.612067 40 H 5.884183 6.159252 7.515566 8.508345 8.317993 41 H 2.148998 1.082543 2.147987 3.406750 3.871999 42 H 3.911869 3.407594 2.148539 1.083736 2.164210 43 H 3.413010 3.872998 3.380548 2.164350 1.083983 44 H 2.883716 4.165434 5.138092 5.202539 4.241892 45 H 3.452396 4.429202 5.663289 6.124623 5.460280 46 H 3.367499 3.679337 4.789676 5.530275 5.330638 47 H 4.012597 4.695822 5.622335 5.982648 5.465937 48 H 2.673476 3.131525 3.899434 4.278960 3.953887 31 32 33 34 35 31 C 0.000000 32 H 5.769806 0.000000 33 H 2.921615 4.161580 0.000000 34 H 4.429044 5.329493 5.229069 0.000000 35 H 2.808451 7.022406 4.433502 3.506027 0.000000 36 H 7.770114 9.365968 8.081690 5.296282 5.189412 37 H 9.149585 9.525515 9.188777 5.769097 6.830270 38 H 11.056462 10.477544 10.977748 7.139253 8.952040 39 H 9.442406 8.332100 9.793318 5.014030 8.070976 40 H 7.103208 7.104607 7.729836 2.718100 5.607999 41 H 3.368865 4.894056 4.865063 3.167913 4.476252 42 H 3.388112 6.880583 5.078220 6.928434 6.007024 43 H 2.136654 7.001138 3.766534 6.552696 4.548753 44 H 2.962486 5.170836 2.560205 3.553540 2.464167 45 H 4.145769 4.703571 3.728380 2.414629 3.244576 46 H 4.338636 7.415837 6.381768 2.595046 3.061112 47 H 4.487498 8.574361 6.704310 3.872748 2.512670 48 H 3.169781 7.587167 5.748524 3.686654 2.477274 36 37 38 39 40 36 H 0.000000 37 H 2.232426 0.000000 38 H 4.673131 2.455970 0.000000 39 H 6.325318 4.958680 4.304838 0.000000 40 H 4.796641 4.300506 4.958238 2.472935 0.000000 41 H 8.240620 8.930232 10.239913 7.440451 5.493073 42 H 11.039501 12.289102 13.998066 11.664972 9.537685 43 H 9.618533 11.151435 13.138283 11.560640 9.228607 44 H 5.561986 6.822035 8.795505 8.041202 5.807346 45 H 4.831341 5.590078 7.306819 6.367852 4.283697 46 H 5.850890 6.834387 8.406432 6.368852 4.053428 47 H 5.452770 6.920178 8.816296 7.554027 5.194252 48 H 6.739221 8.086102 9.891630 8.070648 5.696885 41 42 43 44 45 41 H 0.000000 42 H 4.290867 0.000000 43 H 4.955496 2.523135 0.000000 44 H 4.627815 6.211331 4.702609 0.000000 45 H 4.470815 7.181939 6.132699 1.771566 0.000000 46 H 3.475209 6.491600 6.183164 4.678179 4.363461 47 H 4.834228 6.899193 6.074451 4.791743 4.919193 48 H 3.440021 5.179200 4.689700 4.427539 4.787656 46 47 48 46 H 0.000000 47 H 1.773243 0.000000 48 H 1.771803 1.770518 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): 0.2419190 0.0696878 0.0645811 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 3124.6907826844 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-28393.chk" B after Tr= 0.000004 -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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3314. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1104 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3273. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2270 2072. Error on total polarization charges = 0.00904 SCF Done: E(RM06L) = -1795.28692322 A.U. after 3 cycles NFock= 3 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 0.000000752 0.000000078 0.000001601 2 9 -0.000001219 0.000000370 0.000001337 3 9 -0.000002863 0.000000446 -0.000000997 4 8 -0.000000596 0.000000073 -0.000000500 5 7 -0.000000155 -0.000000040 -0.000000107 6 7 0.000000023 -0.000000021 -0.000000838 7 7 -0.000000523 0.000000086 -0.000000597 8 7 0.000000578 -0.000000051 0.000000369 9 7 0.000003334 -0.000000842 -0.000002071 10 6 -0.000000183 -0.000000136 -0.000001002 11 6 -0.000000386 0.000000138 0.000000023 12 6 -0.000000029 -0.000000015 0.000000326 13 6 -0.000000531 0.000000155 0.000000216 14 6 -0.000000615 0.000000124 0.000000852 15 6 -0.000001086 0.000000288 0.000000682 16 6 0.000000020 0.000000086 0.000000849 17 6 0.000001308 -0.000000194 0.000001237 18 6 0.000001143 -0.000000150 0.000000404 19 6 0.000002466 -0.000000428 -0.000002091 20 6 0.000001653 -0.000000328 -0.000000036 21 6 0.000002379 -0.000000474 0.000000163 22 6 0.000003020 -0.000000664 -0.000000533 23 6 0.000002593 -0.000000629 -0.000001056 24 6 0.000001731 -0.000000505 -0.000000988 25 6 0.000001424 -0.000000379 -0.000000720 26 6 -0.000001354 0.000000234 0.000000229 27 6 -0.000001773 0.000000306 -0.000000446 28 6 -0.000002428 0.000000393 -0.000000369 29 6 -0.000002710 0.000000522 0.000000149 30 6 -0.000002249 0.000000503 0.000000740 31 6 -0.000001551 0.000000367 0.000000772 32 1 -0.000000123 -0.000000121 -0.000001613 33 1 -0.000000648 0.000000156 0.000000556 34 1 -0.000000136 0.000000001 -0.000000439 35 1 -0.000000646 0.000000241 0.000001317 36 1 0.000001795 -0.000000194 0.000001470 37 1 0.000002521 -0.000000406 0.000000598 38 1 0.000003287 -0.000000625 -0.000000404 39 1 0.000001485 -0.000000424 -0.000001836 40 1 0.000000797 -0.000000226 -0.000000906 41 1 -0.000001613 0.000000223 -0.000000870 42 1 -0.000003210 0.000000614 0.000000145 43 1 -0.000002410 0.000000566 0.000001230 44 1 -0.000000016 0.000000105 0.000000894 45 1 0.000000464 -0.000000076 0.000000248 46 1 -0.000001015 0.000000208 0.000000188 47 1 -0.000001051 0.000000284 0.000001115 48 1 -0.000001655 0.000000363 0.000000711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003334 RMS 0.000001129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000553 RMS 0.000000051 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 9 10 11 12 15 13 18 17 19 20 21 22 23 24 25 26 27 28 29 30 31 38 DE= 3.91D-11 DEPred=-1.33D-12 R=-2.93D+01 Trust test=-2.93D+01 RLast= 1.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 ITU= -1 0 -1 -1 -1 1 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00170 0.00288 0.00317 0.00361 0.00565 Eigenvalues --- 0.00779 0.00894 0.01019 0.01341 0.01625 Eigenvalues --- 0.01654 0.01823 0.01895 0.02013 0.02048 Eigenvalues --- 0.02091 0.02121 0.02131 0.02174 0.02181 Eigenvalues --- 0.02189 0.02206 0.02212 0.02218 0.02230 Eigenvalues --- 0.02241 0.02255 0.02258 0.02262 0.02405 Eigenvalues --- 0.02461 0.02636 0.03434 0.03874 0.04531 Eigenvalues --- 0.04785 0.05064 0.05295 0.05557 0.05590 Eigenvalues --- 0.05627 0.05900 0.06297 0.06956 0.07085 Eigenvalues --- 0.07641 0.08384 0.09103 0.09358 0.12581 Eigenvalues --- 0.14947 0.15185 0.15605 0.15877 0.15994 Eigenvalues --- 0.15997 0.16003 0.16004 0.16007 0.16009 Eigenvalues --- 0.16026 0.16109 0.16128 0.16545 0.16756 Eigenvalues --- 0.18957 0.19956 0.20571 0.21645 0.22041 Eigenvalues --- 0.22094 0.22860 0.23040 0.23589 0.23710 Eigenvalues --- 0.24301 0.24473 0.24765 0.24961 0.24999 Eigenvalues --- 0.25015 0.25492 0.25639 0.26281 0.26440 Eigenvalues --- 0.28596 0.29549 0.30288 0.30775 0.31996 Eigenvalues --- 0.33592 0.33970 0.34375 0.34495 0.34558 Eigenvalues --- 0.34737 0.34837 0.35054 0.35293 0.35396 Eigenvalues --- 0.35419 0.35437 0.35459 0.35484 0.35534 Eigenvalues --- 0.35722 0.35950 0.36299 0.37205 0.38582 Eigenvalues --- 0.39064 0.40440 0.41489 0.42177 0.42334 Eigenvalues --- 0.43166 0.44237 0.45122 0.45220 0.45814 Eigenvalues --- 0.46524 0.46790 0.46961 0.47287 0.47632 Eigenvalues --- 0.47935 0.49069 0.49430 0.49943 0.50487 Eigenvalues --- 0.51828 0.53247 0.53608 0.54600 0.58474 Eigenvalues --- 0.62527 0.66099 1.22446 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-1.57818198D-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= 1.69659704D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000155 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 3.29343 -0.00000 0.00000 -0.00000 -0.00000 3.29343 R2 3.23630 0.00000 0.00000 0.00000 0.00000 3.23630 R3 2.57181 0.00000 0.00000 0.00000 0.00000 2.57181 R4 2.54646 -0.00000 0.00000 0.00000 0.00000 2.54646 R5 2.66427 -0.00000 0.00000 -0.00000 -0.00000 2.66427 R6 1.84036 -0.00000 0.00000 -0.00000 -0.00000 1.84036 R7 2.56758 -0.00000 0.00000 -0.00000 -0.00000 2.56758 R8 2.55043 0.00000 0.00000 0.00000 0.00000 2.55043 R9 2.73185 0.00000 0.00000 0.00000 0.00000 2.73185 R10 2.50712 -0.00000 0.00000 -0.00000 -0.00000 2.50712 R11 2.56879 0.00000 0.00000 0.00000 0.00000 2.56879 R12 2.49973 -0.00000 0.00000 -0.00000 -0.00000 2.49973 R13 2.47006 0.00000 0.00000 0.00000 0.00000 2.47006 R14 2.60583 0.00000 0.00000 0.00000 0.00000 2.60583 R15 2.20941 0.00000 0.00000 0.00000 0.00000 2.20941 R16 2.04362 -0.00000 0.00000 -0.00000 -0.00000 2.04362 R17 2.04442 -0.00000 0.00000 0.00000 0.00000 2.04442 R18 2.93204 0.00000 0.00000 0.00000 0.00000 2.93204 R19 2.06360 -0.00000 0.00000 -0.00000 -0.00000 2.06360 R20 2.06472 0.00000 0.00000 0.00000 0.00000 2.06472 R21 2.95525 0.00000 0.00000 0.00000 0.00000 2.95525 R22 2.87129 0.00000 0.00000 0.00000 0.00000 2.87129 R23 2.88752 0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83504 0.00000 0.00000 0.00000 0.00000 2.83504 R25 2.06842 -0.00000 0.00000 -0.00000 -0.00000 2.06842 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59904 0.00000 0.00000 0.00000 0.00000 2.59904 R30 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R31 2.76600 0.00000 0.00000 0.00000 0.00000 2.76600 R32 2.69083 -0.00000 0.00000 -0.00000 -0.00000 2.69082 R33 2.65355 -0.00000 0.00000 0.00000 0.00000 2.65355 R34 2.65227 -0.00000 0.00000 0.00000 0.00000 2.65227 R35 2.61434 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1.85545 A3 1.91534 -0.00000 0.00000 -0.00000 -0.00000 1.91534 A4 2.12237 0.00000 0.00000 -0.00000 -0.00000 2.12237 A5 2.23922 0.00000 0.00000 0.00000 0.00000 2.23922 A6 1.77466 0.00000 0.00000 0.00000 0.00000 1.77466 A7 1.77889 -0.00000 0.00000 -0.00000 -0.00000 1.77889 A8 1.95430 -0.00000 0.00000 0.00000 0.00000 1.95430 A9 2.02333 0.00000 0.00000 0.00000 0.00000 2.02333 A10 2.11342 0.00000 0.00000 0.00000 0.00000 2.11342 A11 2.14639 -0.00000 0.00000 -0.00000 -0.00000 2.14639 A12 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A13 2.13570 -0.00000 0.00000 -0.00000 -0.00000 2.13570 A14 2.21485 0.00000 0.00000 0.00000 0.00000 2.21485 A15 1.96968 -0.00000 0.00000 -0.00000 -0.00000 1.96968 A16 1.87661 -0.00000 0.00000 -0.00000 -0.00000 1.87661 A17 1.88667 0.00000 0.00000 0.00000 0.00000 1.88667 A18 1.93263 0.00000 0.00000 0.00000 0.00000 1.93263 A19 1.90470 0.00000 0.00000 0.00000 0.00000 1.90470 A20 1.89148 -0.00000 0.00000 -0.00000 -0.00000 1.89148 A21 1.91701 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 0.000009 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.083370D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889674 8.119407 6.736368 2 9 0 -1.800404 10.944558 2.998097 3 9 0 2.388506 9.343133 -0.059905 4 8 0 1.183678 8.321243 4.464979 5 7 0 1.090544 11.287194 4.951608 6 7 0 2.380329 11.054773 5.310098 7 7 0 2.211473 12.976309 4.100030 8 7 0 -0.463713 7.306567 6.529694 9 7 0 3.547364 3.961500 12.095935 10 6 0 2.999985 12.099131 4.775773 11 6 0 1.016205 12.424399 4.228600 12 6 0 0.045005 10.325131 5.218333 13 6 0 0.055819 9.132674 4.225716 14 6 0 -1.258605 8.305598 4.409739 15 6 0 -1.273268 7.081875 3.494808 16 6 0 -1.412805 7.884441 5.841368 17 6 0 -2.155792 7.391281 8.101711 18 6 0 -0.861303 7.022424 7.819144 19 6 0 2.796129 4.484017 11.368213 20 6 0 0.074056 6.373918 8.739456 21 6 0 -0.235426 6.215453 10.099928 22 6 0 0.650156 5.596684 10.964109 23 6 0 1.880378 5.120061 10.482546 24 6 0 2.202559 5.275752 9.125816 25 6 0 1.307173 5.895388 8.270085 26 6 0 0.169785 9.633871 2.795873 27 6 0 1.242635 9.248763 1.990500 28 6 0 1.342336 9.732675 0.694829 29 6 0 0.408849 10.600436 0.148575 30 6 0 -0.661894 10.997114 0.942733 31 6 0 -0.758882 10.511882 2.236392 32 1 0 4.067037 12.233458 4.889195 33 1 0 0.080189 12.804399 3.841429 34 1 0 1.025746 7.877946 5.317612 35 1 0 -2.100003 8.956512 4.152017 36 1 0 -2.712276 7.262738 9.018870 37 1 0 -1.175978 6.589497 10.492050 38 1 0 0.401740 5.481728 12.013708 39 1 0 3.152317 4.907924 8.752313 40 1 0 1.554405 6.010298 7.220369 41 1 0 1.994363 8.576085 2.383322 42 1 0 0.522283 10.957524 -0.868334 43 1 0 -1.417957 11.680537 0.573516 44 1 0 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6.228881 9.543184 5.024212 5.969923 18 C 2.547560 6.285502 8.833253 4.137547 5.497339 19 C 8.185255 11.529334 12.424936 8.060951 9.506054 20 C 3.980300 7.574137 9.570877 4.826437 6.286599 21 C 4.688668 8.674652 10.949412 6.180684 7.347513 22 C 6.063688 9.902643 11.772283 7.067288 8.290115 23 C 6.766338 10.172999 11.368193 6.851574 8.321577 24 C 6.302910 9.257862 10.047668 5.660082 7.402568 25 C 4.991199 7.933788 9.079920 4.514294 6.334886 26 C 5.213578 2.374961 3.628046 2.353059 2.868531 27 C 6.393332 3.626439 2.350763 2.643259 3.598124 28 C 7.550678 4.080505 1.347530 4.028814 4.538733 29 C 7.773981 3.622015 2.354425 4.942310 4.899538 30 C 6.841814 2.350211 3.611907 4.792978 4.384776 31 C 5.523948 1.360945 4.067555 3.679543 3.375482 32 H 8.290554 6.297966 5.972021 4.878437 3.123912 33 H 6.256989 2.776121 5.703429 4.658883 2.134297 34 H 4.171533 4.771937 5.737733 0.973877 3.429451 35 H 2.828992 2.318107 6.167372 3.359177 4.031255 36 H 2.444415 7.115969 10.619330 6.085787 6.870247 37 H 4.402559 8.689982 11.473091 6.700186 7.609334 38 H 6.755818 10.769085 12.830816 8.102937 9.167941 39 H 7.133254 9.699557 9.894932 5.823017 7.706579 40 H 4.942918 7.309531 8.050212 3.615256 5.762645 41 H 6.558306 4.515293 2.590959 2.248433 3.842278 42 H 8.804990 4.510469 2.596652 5.985954 5.856904 43 H 7.268311 2.562523 4.511523 5.761670 5.061125 44 H 3.721333 2.354249 6.368916 3.362166 2.057401 45 H 3.610080 3.924327 6.696465 2.602607 2.065179 46 H 4.261185 4.763135 5.513902 2.579524 5.223254 47 H 3.561147 4.511099 6.537336 3.915933 5.947248 48 H 4.658368 3.647161 4.818827 3.285184 5.187148 6 7 8 9 10 6 N 0.000000 7 N 2.277076 0.000000 8 N 4.860559 6.723531 0.000000 9 N 9.885548 12.123773 7.632906 0.000000 10 C 1.326711 1.359346 6.167829 10.959262 0.000000 11 C 2.215028 1.322801 5.803223 11.828879 2.083406 12 C 2.448374 3.601795 3.330194 10.003185 3.474887 13 C 3.205260 4.408647 2.985447 10.043519 4.215512 14 C 4.648704 5.826912 2.474697 10.052170 5.714934 15 C 5.694556 6.874159 3.149031 10.341886 6.713749 16 C 4.972033 6.488048 1.307098 8.894512 6.194499 17 C 6.464570 8.141191 2.311178 7.761649 7.733547 18 C 5.750072 7.663061 1.378947 6.862692 7.067150 19 C 8.946981 11.193182 6.481098 1.169169 10.074313 20 C 6.244181 8.347718 2.458064 5.399035 7.553139 21 C 7.294084 9.364575 3.740217 4.834650 8.569258 22 C 8.046867 10.198635 4.881439 3.514068 9.278955 23 C 7.888281 10.127525 5.089265 2.593092 9.084503 24 C 6.927364 9.195497 4.239466 3.515304 8.131252 25 C 6.044206 8.267197 2.855945 4.836890 7.318624 26 C 3.636866 4.128100 4.445119 11.405042 4.243530 27 C 3.946613 4.391282 5.223795 11.635581 4.355528 28 C 4.911831 4.782463 6.572173 12.967413 5.000202 29 C 5.543868 4.950578 7.233921 14.023735 5.510992 30 C 5.322811 4.705526 6.698772 13.842385 5.414425 31 C 4.426854 4.285972 5.365967 12.596104 4.805923 32 H 2.100344 2.148889 6.891530 10.983280 1.081438 33 H 3.241732 2.153788 6.144002 12.583919 3.145729 34 H 3.453575 5.374175 2.003523 8.224522 4.691441 35 H 5.081065 5.894938 3.324621 10.952110 6.022874 36 H 7.353172 9.004620 3.354691 7.716838 8.603749 37 H 7.709645 9.650083 4.089227 5.638153 8.970538 38 H 8.939353 11.048537 5.844096 3.494682 10.145374 39 H 7.087211 9.360970 4.875367 3.497368 8.218853 40 H 5.456923 7.661172 2.496026 5.651601 6.718604 41 H 3.854722 4.728234 4.984598 10.864670 4.375724 42 H 6.452504 5.622588 8.308579 15.038874 6.268829 43 H 6.103586 5.223800 7.451057 14.731058 6.111661 44 H 3.297727 3.922824 3.824606 10.736884 4.121065 45 H 2.628644 4.224539 2.734324 9.028038 3.833373 46 H 5.625594 7.051305 2.956921 9.606632 6.691899 47 H 6.661045 7.842425 3.453521 10.519677 7.715413 48 H 5.892958 6.772272 4.156752 11.300239 6.750453 11 12 13 14 15 11 C 0.000000 12 C 2.515894 0.000000 13 C 3.428965 1.551567 0.000000 14 C 4.708725 2.536087 1.563851 0.000000 15 C 5.858557 3.902191 2.550779 1.528009 0.000000 16 C 5.395584 2.910387 2.515010 1.500237 2.483934 17 C 7.098932 4.665282 4.790305 3.907887 4.700866 18 C 6.752657 4.300405 4.266965 3.664481 4.344321 19 C 10.825519 8.916744 8.951792 8.914354 9.235765 20 C 7.605510 5.292565 5.290078 4.924817 5.461027 21 C 8.636555 6.387336 6.565164 6.147671 6.742063 22 C 9.597852 7.465813 7.632981 7.344478 7.854668 23 C 9.654636 7.627142 7.653627 7.541873 7.913449 24 C 8.746045 6.739413 6.595098 6.587944 6.859424 25 C 7.684155 5.525294 5.329430 5.224423 5.556050 26 C 3.249027 2.522246 1.519420 2.531634 3.013900 27 C 3.891661 3.607186 2.533416 3.605341 3.645287 28 C 4.454130 4.743012 3.805560 4.754156 4.659185 29 C 4.510246 5.090247 4.347646 5.119004 5.138780 30 C 3.956018 4.385433 3.843075 4.429498 4.713381 31 C 3.282917 3.094040 2.554087 3.137013 3.689600 32 H 3.127367 4.463942 5.113212 6.634789 7.549965 33 H 1.081863 2.836172 3.691861 4.728060 5.890609 34 H 4.675069 2.638262 1.925445 2.495071 3.040034 35 H 4.662923 2.758842 2.164263 1.094559 2.151669 36 H 7.968124 5.605794 5.842374 4.944168 5.711279 37 H 8.836433 6.577070 6.874010 6.320311 7.015219 38 H 10.449218 8.352421 8.608246 8.279573 8.828238 39 H 9.029084 7.175691 6.922926 7.061047 7.207859 40 H 7.097959 4.990413 4.578530 4.591413 4.798314 41 H 4.378512 3.859591 2.731695 3.842048 3.761047 42 H 5.326764 6.138015 5.431115 6.169467 6.105871 43 H 4.453999 5.054870 4.690648 5.111967 5.450007 44 H 2.657486 1.092012 2.190755 2.685159 4.146840 45 H 3.294613 1.092602 2.170790 2.845994 4.222770 46 H 6.171804 4.192521 2.779605 2.164955 1.092502 47 H 6.761098 4.700324 3.506706 2.170219 1.092303 48 H 5.799539 4.238792 2.807911 2.169757 1.093041 16 17 18 19 20 16 C 0.000000 17 C 2.429895 0.000000 18 C 2.226842 1.375355 0.000000 19 C 7.734599 6.606341 5.693524 0.000000 20 C 3.590453 2.532581 1.463704 4.229867 0.000000 21 C 4.723037 3.010523 2.498980 3.714397 1.404199 22 C 5.977635 4.391724 3.769357 2.450823 2.425915 23 C 6.326720 5.207445 4.269603 1.423923 2.805944 24 C 5.537483 4.951715 3.761051 2.451023 2.426061 25 C 4.153706 3.775999 2.485124 3.715825 1.403523 26 C 3.852290 6.212040 5.754654 10.339424 6.779575 27 C 4.872568 7.235085 6.584545 10.632857 7.428239 28 C 6.123204 8.519444 7.934566 11.982614 8.809416 29 C 6.565283 8.951449 8.558801 12.999614 9.580124 30 C 5.852284 8.153817 7.944995 12.769847 9.094199 31 C 4.508538 6.789071 6.584369 11.504930 7.752830 32 H 7.060400 8.514138 7.747775 10.180703 8.068620 33 H 5.516772 7.242338 7.080951 11.543724 8.083427 34 H 2.494172 4.255613 3.248159 7.159803 3.857050 35 H 2.115534 4.248899 4.326995 9.800449 5.695693 36 H 3.488790 1.080452 2.218827 6.601760 2.937978 37 H 4.833405 2.704923 2.725963 4.580212 2.163479 38 H 6.867561 5.048869 4.643640 2.673050 3.409414 39 H 6.178479 5.896301 4.631529 2.673854 3.409545 40 H 3.770728 4.055791 2.686740 4.590863 2.152041 41 H 4.903595 7.164323 6.333786 9.905358 6.995539 42 H 7.629450 10.017579 9.636991 14.028889 10.654576 43 H 6.493122 8.695737 8.631744 13.640891 9.852354 44 H 3.086287 4.703326 4.656775 9.626804 5.809880 45 H 2.637039 3.935562 3.486420 7.939202 4.365166 46 H 2.766997 4.826776 4.181830 8.537922 5.061154 47 H 2.708884 4.544538 4.408758 9.406021 5.572364 48 H 3.437377 5.731304 5.398756 10.210687 6.507199 21 22 23 24 25 21 C 0.000000 22 C 1.383451 0.000000 23 C 2.413070 1.404465 0.000000 24 C 2.788495 2.427402 1.403124 0.000000 25 C 2.414618 2.789026 2.413438 1.384898 0.000000 26 C 8.074590 9.124128 9.076649 7.949437 6.725838 27 C 8.783420 9.706409 9.464024 8.223078 7.119163 28 C 10.164451 11.092504 10.833517 9.575264 8.491790 29 C 10.893695 11.919377 11.789439 10.590586 9.428859 30 C 10.339264 11.459236 11.489601 10.387585 9.143025 31 C 8.975996 10.115216 10.199827 9.146111 7.873121 32 H 9.048718 9.624262 9.309537 8.356728 7.695348 33 H 9.092999 10.149315 10.314755 9.439795 8.297765 34 H 5.217757 6.101488 5.917167 4.760117 3.567468 35 H 6.809383 8.078144 8.404605 7.536492 6.159367 36 H 2.898324 4.226776 5.275025 5.302373 4.311182 37 H 1.085498 2.131497 3.391260 3.873891 3.403667 38 H 2.146366 1.084704 2.159082 3.409590 3.873712 39 H 3.873306 3.409875 2.157901 1.084823 2.147601 40 H 3.396681 3.873543 3.397143 2.142519 1.084541 41 H 8.372010 9.182245 8.806505 7.509778 6.504793 42 H 11.973476 12.990830 12.835999 11.618472 10.476257 43 H 11.046178 12.216987 12.333196 11.281455 10.006570 44 H 6.799784 7.974799 8.297140 7.511383 6.252288 45 H 5.389186 6.443266 6.650480 5.853226 4.671572 46 H 6.404274 7.387831 7.278562 6.132916 4.911234 47 H 6.747100 7.898695 8.071107 7.123973 5.824429 48 H 7.807254 8.905575 8.911382 7.802132 6.526378 26 27 28 29 30 26 C 0.000000 27 C 1.395687 0.000000 28 C 2.408116 1.386677 0.000000 29 C 2.828354 2.432058 1.386652 0.000000 30 C 2.446273 2.789583 2.382688 1.390873 0.000000 31 C 1.395114 2.379496 2.720055 2.393829 1.385067 32 H 5.131123 5.028726 5.592014 6.206656 6.282189 33 H 3.339680 4.173699 4.574888 4.313078 3.495627 34 H 3.189845 3.604977 4.991029 5.874645 5.631776 35 H 2.729447 3.991340 4.940069 5.002437 4.065922 36 H 7.256324 8.305637 9.582803 9.978165 9.130915 37 H 8.385131 9.230262 10.592781 11.206550 10.529996 38 H 10.112496 10.740688 12.127337 12.922175 12.414399 39 H 8.167573 8.259050 9.564377 10.675000 10.612068 40 H 5.884184 6.159253 7.515566 8.508345 8.317994 41 H 2.148998 1.082543 2.147986 3.406750 3.871999 42 H 3.911870 3.407594 2.148539 1.083736 2.164210 43 H 3.413010 3.872998 3.380548 2.164350 1.083983 44 H 2.883716 4.165433 5.138092 5.202540 4.241893 45 H 3.452396 4.429202 5.663289 6.124624 5.460280 46 H 3.367498 3.679336 4.789676 5.530275 5.330637 47 H 4.012598 4.695823 5.622337 5.982651 5.465939 48 H 2.673477 3.131527 3.899437 4.278961 3.953888 31 32 33 34 35 31 C 0.000000 32 H 5.769807 0.000000 33 H 2.921612 4.161580 0.000000 34 H 4.429044 5.329491 5.229067 0.000000 35 H 2.808452 7.022406 4.433502 3.506027 0.000000 36 H 7.770115 9.365968 8.081693 5.296282 5.189412 37 H 9.149587 9.525517 9.188782 5.769098 6.830270 38 H 11.056464 10.477545 10.977753 7.139254 8.952040 39 H 9.442407 8.332097 9.793318 5.014031 8.070976 40 H 7.103209 7.104605 7.729835 2.718101 5.607999 41 H 3.368865 4.894053 4.865057 3.167913 4.476252 42 H 3.388112 6.880583 5.078214 6.928434 6.007026 43 H 2.136654 7.001140 3.766532 6.552696 4.548755 44 H 2.962487 5.170836 2.560205 3.553540 2.464168 45 H 4.145770 4.703571 3.728381 2.414628 3.244576 46 H 4.338635 7.415835 6.381765 2.595045 3.061112 47 H 4.487499 8.574361 6.704310 3.872747 2.512671 48 H 3.169782 7.587168 5.748522 3.686654 2.477274 36 37 38 39 40 36 H 0.000000 37 H 2.232426 0.000000 38 H 4.673131 2.455970 0.000000 39 H 6.325318 4.958680 4.304837 0.000000 40 H 4.796642 4.300506 4.958238 2.472935 0.000000 41 H 8.240620 8.930233 10.239914 7.440451 5.493073 42 H 11.039502 12.289103 13.998067 11.664973 9.537685 43 H 9.618534 11.151437 13.138285 11.560641 9.228607 44 H 5.561988 6.822038 8.795508 8.041203 5.807347 45 H 4.831341 5.590081 7.306822 6.367853 4.283697 46 H 5.850891 6.834388 8.406432 6.368853 4.053430 47 H 5.452769 6.920176 8.816293 7.554026 5.194252 48 H 6.739221 8.086102 9.891630 8.070650 5.696886 41 42 43 44 45 41 H 0.000000 42 H 4.290866 0.000000 43 H 4.955496 2.523135 0.000000 44 H 4.627814 6.211332 4.702609 0.000000 45 H 4.470815 7.181939 6.132700 1.771566 0.000000 46 H 3.475208 6.491599 6.183163 4.678179 4.363461 47 H 4.834229 6.899196 6.074453 4.791744 4.919192 48 H 3.440024 5.179202 4.689700 4.427540 4.787657 46 47 48 46 H 0.000000 47 H 1.773243 0.000000 48 H 1.771803 1.770518 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): 0.2419190 0.0696877 0.0645811 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 3124.6907710985 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-28393.chk" B after Tr= -0.000002 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2923. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1275 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2923. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 3166 2676. Error on total polarization charges = 0.00904 SCF Done: E(RM06L) = -1795.28692322 A.U. after 2 cycles NFock= 2 Conv=0.75D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000716 0.000000002 0.000001551 2 9 -0.000001160 0.000000345 0.000001385 3 9 -0.000002869 0.000000446 -0.000001002 4 8 -0.000000552 0.000000075 -0.000000411 5 7 -0.000000151 0.000000104 -0.000000131 6 7 0.000000075 -0.000000103 -0.000000864 7 7 -0.000000610 0.000000043 -0.000000572 8 7 0.000000419 -0.000000026 0.000000154 9 7 0.000003293 -0.000000839 -0.000002098 10 6 -0.000000104 -0.000000109 -0.000000984 11 6 -0.000000468 0.000000052 0.000000004 12 6 -0.000000070 0.000000034 0.000000302 13 6 -0.000000624 0.000000140 0.000000133 14 6 -0.000000603 0.000000197 0.000000938 15 6 -0.000001094 0.000000281 0.000000721 16 6 0.000000155 0.000000064 0.000000850 17 6 0.000001300 -0.000000132 0.000001266 18 6 0.000001231 -0.000000183 0.000000486 19 6 0.000002747 -0.000000568 -0.000001853 20 6 0.000001633 -0.000000325 -0.000000053 21 6 0.000002317 -0.000000435 0.000000132 22 6 0.000002841 -0.000000594 -0.000000505 23 6 0.000002556 -0.000000634 -0.000001057 24 6 0.000001742 -0.000000465 -0.000001179 25 6 0.000001377 -0.000000334 -0.000000795 26 6 -0.000001300 0.000000282 0.000000154 27 6 -0.000001862 0.000000343 -0.000000387 28 6 -0.000002411 0.000000358 -0.000000327 29 6 -0.000002632 0.000000511 0.000000108 30 6 -0.000002312 0.000000522 0.000000780 31 6 -0.000001534 0.000000267 0.000000859 32 1 -0.000000110 -0.000000117 -0.000001591 33 1 -0.000000605 0.000000162 0.000000580 34 1 -0.000000057 -0.000000041 -0.000000432 35 1 -0.000000649 0.000000230 0.000001318 36 1 0.000001783 -0.000000200 0.000001515 37 1 0.000002536 -0.000000405 0.000000595 38 1 0.000003275 -0.000000629 -0.000000353 39 1 0.000001533 -0.000000448 -0.000001858 40 1 0.000000793 -0.000000223 -0.000000903 41 1 -0.000001633 0.000000241 -0.000000893 42 1 -0.000003209 0.000000620 0.000000120 43 1 -0.000002429 0.000000580 0.000001220 44 1 -0.000000033 0.000000083 0.000000872 45 1 0.000000487 -0.000000051 0.000000193 46 1 -0.000001042 0.000000216 0.000000177 47 1 -0.000001040 0.000000299 0.000001116 48 1 -0.000001645 0.000000365 0.000000720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003293 RMS 0.000001128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000207 RMS 0.000000031 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 9 10 11 12 15 13 18 17 19 20 21 22 23 24 25 26 27 28 29 30 31 39 DE= -3.27D-11 DEPred=-1.08D-12 R= 3.02D+01 Trust test= 3.02D+01 RLast= 8.79D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 1 1 0 1 0 ITU= -1 -1 0 -1 -1 -1 1 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00170 0.00281 0.00319 0.00356 0.00568 Eigenvalues --- 0.00780 0.00894 0.01019 0.01344 0.01625 Eigenvalues --- 0.01654 0.01823 0.01895 0.02012 0.02048 Eigenvalues --- 0.02091 0.02121 0.02131 0.02174 0.02182 Eigenvalues --- 0.02189 0.02206 0.02212 0.02218 0.02230 Eigenvalues --- 0.02241 0.02255 0.02258 0.02262 0.02408 Eigenvalues --- 0.02461 0.02639 0.03441 0.03892 0.04533 Eigenvalues --- 0.04786 0.05069 0.05308 0.05557 0.05593 Eigenvalues --- 0.05627 0.05901 0.06300 0.06967 0.07090 Eigenvalues --- 0.07649 0.08384 0.09114 0.09363 0.12578 Eigenvalues --- 0.14945 0.15163 0.15606 0.15875 0.15994 Eigenvalues --- 0.15997 0.16003 0.16004 0.16008 0.16009 Eigenvalues --- 0.16027 0.16112 0.16128 0.16546 0.16777 Eigenvalues --- 0.18961 0.19947 0.20574 0.21641 0.22035 Eigenvalues --- 0.22089 0.22842 0.23037 0.23589 0.23713 Eigenvalues --- 0.24301 0.24473 0.24767 0.24963 0.25000 Eigenvalues --- 0.25016 0.25502 0.25651 0.26289 0.26467 Eigenvalues --- 0.28615 0.29549 0.30342 0.30748 0.32101 Eigenvalues --- 0.33624 0.33977 0.34378 0.34495 0.34559 Eigenvalues --- 0.34741 0.34841 0.35061 0.35298 0.35396 Eigenvalues --- 0.35420 0.35440 0.35461 0.35483 0.35537 Eigenvalues --- 0.35724 0.35947 0.36303 0.37247 0.38586 Eigenvalues --- 0.39072 0.40536 0.41494 0.42126 0.42290 Eigenvalues --- 0.43093 0.44289 0.45134 0.45224 0.45845 Eigenvalues --- 0.46539 0.46823 0.46967 0.47289 0.47627 Eigenvalues --- 0.47939 0.49190 0.49430 0.49958 0.50478 Eigenvalues --- 0.51824 0.53233 0.53611 0.54605 0.58480 Eigenvalues --- 0.62385 0.66100 1.22449 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-6.75359969D-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= 1.69581997D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000236 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 3.29343 -0.00000 0.00000 -0.00000 -0.00000 3.29343 R2 3.23630 0.00000 0.00000 0.00000 0.00000 3.23630 R3 2.57181 0.00000 0.00000 0.00000 0.00000 2.57181 R4 2.54646 -0.00000 0.00000 -0.00000 -0.00000 2.54646 R5 2.66427 0.00000 0.00000 0.00000 0.00000 2.66427 R6 1.84036 -0.00000 0.00000 0.00000 0.00000 1.84036 R7 2.56758 0.00000 0.00000 0.00000 0.00000 2.56758 R8 2.55043 -0.00000 0.00000 -0.00000 -0.00000 2.55043 R9 2.73185 0.00000 0.00000 0.00000 0.00000 2.73185 R10 2.50712 -0.00000 0.00000 0.00000 0.00000 2.50712 R11 2.56879 0.00000 0.00000 0.00000 0.00000 2.56879 R12 2.49973 -0.00000 0.00000 -0.00000 -0.00000 2.49973 R13 2.47006 -0.00000 0.00000 -0.00000 -0.00000 2.47006 R14 2.60583 0.00000 0.00000 0.00000 0.00000 2.60583 R15 2.20941 0.00000 0.00000 0.00000 0.00000 2.20941 R16 2.04362 0.00000 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-0.00000 -0.00000 0.01418 D103 -0.00610 -0.00000 0.00000 0.00000 0.00000 -0.00610 D104 3.13166 0.00000 0.00000 0.00000 0.00000 3.13166 D105 0.00815 0.00000 0.00000 0.00000 0.00000 0.00815 D106 3.12315 0.00000 0.00000 0.00000 0.00000 3.12315 D107 -3.10889 0.00000 0.00000 0.00000 0.00000 -3.10889 D108 0.00611 0.00000 0.00000 -0.00000 -0.00000 0.00611 D109 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D110 0.00122 0.00000 0.00000 0.00000 0.00000 0.00122 D111 0.00450 -0.00000 0.00000 -0.00000 -0.00000 0.00450 D112 -3.13652 -0.00000 0.00000 -0.00000 -0.00000 -3.13652 D113 -3.13699 -0.00000 0.00000 -0.00000 -0.00000 -3.13699 D114 -0.00044 -0.00000 0.00000 -0.00000 -0.00000 -0.00044 D115 0.00402 -0.00000 0.00000 -0.00000 -0.00000 0.00402 D116 3.14057 -0.00000 0.00000 0.00000 0.00000 3.14057 D117 -0.00409 -0.00000 0.00000 0.00000 0.00000 -0.00409 D118 3.13194 -0.00000 0.00000 0.00000 0.00000 3.13194 D119 -3.14058 -0.00000 0.00000 -0.00000 -0.00000 -3.14058 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 3.11434 -0.00000 0.00000 -0.00000 -0.00000 3.11434 D122 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D123 -0.02181 -0.00000 0.00000 -0.00000 -0.00000 -0.02181 D124 -3.13714 0.00000 0.00000 0.00000 0.00000 -3.13714 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-5.578127D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889674 8.119406 6.736367 2 9 0 -1.800402 10.944558 2.998099 3 9 0 2.388506 9.343132 -0.059905 4 8 0 1.183679 8.321242 4.464980 5 7 0 1.090543 11.287195 4.951609 6 7 0 2.380329 11.054773 5.310096 7 7 0 2.211470 12.976311 4.100032 8 7 0 -0.463714 7.306566 6.529693 9 7 0 3.547363 3.961501 12.095934 10 6 0 2.999984 12.099133 4.775773 11 6 0 1.016202 12.424400 4.228602 12 6 0 0.045006 10.325131 5.218333 13 6 0 0.055820 9.132674 4.225716 14 6 0 -1.258605 8.305598 4.409739 15 6 0 -1.273267 7.081875 3.494807 16 6 0 -1.412805 7.884440 5.841367 17 6 0 -2.155792 7.391281 8.101711 18 6 0 -0.861303 7.022423 7.819143 19 6 0 2.796129 4.484017 11.368212 20 6 0 0.074055 6.373918 8.739456 21 6 0 -0.235424 6.215457 10.099929 22 6 0 0.650157 5.596688 10.964110 23 6 0 1.880378 5.120061 10.482545 24 6 0 2.202558 5.275749 9.125815 25 6 0 1.307171 5.895385 8.270083 26 6 0 0.169786 9.633870 2.795874 27 6 0 1.242635 9.248762 1.990500 28 6 0 1.342337 9.732673 0.694829 29 6 0 0.408849 10.600436 0.148576 30 6 0 -0.661893 10.997114 0.942734 31 6 0 -0.758880 10.511882 2.236393 32 1 0 4.067036 12.233461 4.889194 33 1 0 0.080186 12.804401 3.841434 34 1 0 1.025747 7.877945 5.317612 35 1 0 -2.100002 8.956512 4.152017 36 1 0 -2.712276 7.262738 9.018869 37 1 0 -1.175975 6.589504 10.492050 38 1 0 0.401742 5.481735 12.013709 39 1 0 3.152314 4.907918 8.752312 40 1 0 1.554402 6.010292 7.220367 41 1 0 1.994363 8.576083 2.383322 42 1 0 0.522283 10.957523 -0.868333 43 1 0 -1.417955 11.680537 0.573517 44 1 0 -0.908600 10.855466 5.175076 45 1 0 0.182928 9.946825 6.234031 46 1 0 -0.411533 6.443131 3.702126 47 1 0 -2.183085 6.496687 3.646177 48 1 0 -1.232134 7.384600 2.445329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810681 0.000000 3 F 8.691721 5.427974 0.000000 4 O 4.668206 4.235359 4.792750 0.000000 5 N 5.390953 3.505875 5.529861 3.007051 0.000000 6 N 6.198674 4.778701 5.636196 3.101352 1.358705 7 N 7.520736 4.630053 5.525976 4.781131 2.198812 8 N 2.566848 5.243461 7.463616 2.829578 4.555378 9 N 9.351395 12.654339 13.344263 9.100869 10.523457 10 C 7.373617 5.247559 5.599396 4.203334 2.082337 11 C 6.330698 3.411353 5.456073 4.113372 1.349630 12 C 3.972656 2.952738 5.857996 2.424806 1.445634 13 C 4.000752 2.869761 4.883878 1.409870 2.497906 14 C 2.847500 3.041444 5.861366 2.442958 3.834323 15 C 3.767884 3.930002 5.581921 2.917850 5.039304 16 C 1.742807 4.195084 7.169572 2.971021 4.317077 17 C 1.712575 6.228880 9.543183 5.024212 5.969923 18 C 2.547560 6.285500 8.833252 4.137547 5.497338 19 C 8.185255 11.529331 12.424935 8.060950 9.506053 20 C 3.980300 7.574135 9.570876 4.826436 6.286599 21 C 4.688668 8.674649 10.949410 6.180682 7.347511 22 C 6.063688 9.902640 11.772281 7.067286 8.290113 23 C 6.766337 10.172996 11.368192 6.851573 8.321577 24 C 6.302910 9.257861 10.047668 5.660082 7.402571 25 C 4.991199 7.933787 9.079920 4.514294 6.334889 26 C 5.213578 2.374961 3.628046 2.353059 2.868531 27 C 6.393331 3.626438 2.350763 2.643259 3.598125 28 C 7.550677 4.080505 1.347530 4.028814 4.538734 29 C 7.773980 3.622015 2.354425 4.942310 4.899537 30 C 6.841813 2.350211 3.611907 4.792978 4.384775 31 C 5.523947 1.360945 4.067555 3.679543 3.375481 32 H 8.290556 6.297962 5.972022 4.878438 3.123912 33 H 6.256987 2.776119 5.703435 4.658886 2.134297 34 H 4.171534 4.771937 5.737733 0.973878 3.429452 35 H 2.828992 2.318106 6.167371 3.359177 4.031254 36 H 2.444415 7.115967 10.619330 6.085787 6.870247 37 H 4.402559 8.689978 11.473088 6.700184 7.609330 38 H 6.755818 10.769081 12.830814 8.102934 9.167937 39 H 7.133254 9.699556 9.894933 5.823017 7.706583 40 H 4.942917 7.309531 8.050212 3.615258 5.762649 41 H 6.558306 4.515292 2.590959 2.248433 3.842280 42 H 8.804989 4.510469 2.596652 5.985954 5.856904 43 H 7.268310 2.562523 4.511523 5.761670 5.061123 44 H 3.721332 2.354247 6.368916 3.362165 2.057401 45 H 3.610081 3.924325 6.696466 2.602607 2.065179 46 H 4.261185 4.763135 5.513901 2.579525 5.223255 47 H 3.561147 4.511099 6.537334 3.915934 5.947248 48 H 4.658368 3.647161 4.818825 3.285185 5.187148 6 7 8 9 10 6 N 0.000000 7 N 2.277076 0.000000 8 N 4.860561 6.723531 0.000000 9 N 9.885549 12.123773 7.632906 0.000000 10 C 1.326711 1.359346 6.167831 10.959264 0.000000 11 C 2.215028 1.322801 5.803223 11.828878 2.083407 12 C 2.448374 3.601795 3.330194 10.003184 3.474887 13 C 3.205260 4.408648 2.985447 10.043517 4.215513 14 C 4.648704 5.826912 2.474696 10.052170 5.714934 15 C 5.694555 6.874160 3.149030 10.341886 6.713749 16 C 4.972034 6.488048 1.307098 8.894512 6.194500 17 C 6.464571 8.141190 2.311179 7.761649 7.733548 18 C 5.750073 7.663061 1.378947 6.862691 7.067151 19 C 8.946983 11.193182 6.481098 1.169169 10.074314 20 C 6.244182 8.347718 2.458064 5.399035 7.553141 21 C 7.294083 9.364572 3.740216 4.834650 8.569256 22 C 8.046866 10.198632 4.881439 3.514067 9.278954 23 C 7.888282 10.127526 5.089265 2.593092 9.084505 24 C 6.927368 9.195501 4.239466 3.515304 8.131256 25 C 6.044210 8.267200 2.855945 4.836890 7.318628 26 C 3.636864 4.128101 4.445118 11.405040 4.243529 27 C 3.946612 4.391285 5.223794 11.635580 4.355529 28 C 4.911829 4.782467 6.572172 12.967412 5.000203 29 C 5.543866 4.950579 7.233920 14.023734 5.510991 30 C 5.322808 4.705525 6.698771 13.842383 5.414423 31 C 4.426852 4.285970 5.365966 12.596102 4.805921 32 H 2.100344 2.148890 6.891533 10.983283 1.081438 33 H 3.241732 2.153787 6.144001 12.583918 3.145729 34 H 3.453576 5.374178 2.003524 8.224520 4.691443 35 H 5.081064 5.894937 3.324621 10.952110 6.022873 36 H 7.353173 9.004619 3.354691 7.716838 8.603749 37 H 7.709642 9.650077 4.089226 5.638153 8.970534 38 H 8.939351 11.048533 5.844096 3.494682 10.145371 39 H 7.087217 9.360976 4.875367 3.497368 8.218859 40 H 5.456929 7.661178 2.496026 5.651601 6.718611 41 H 3.854723 4.728238 4.984597 10.864669 4.375726 42 H 6.452502 5.622589 8.308578 15.038872 6.268828 43 H 6.103583 5.223798 7.451055 14.731056 6.111658 44 H 3.297727 3.922823 3.824605 10.736882 4.121065 45 H 2.628645 4.224538 2.734324 9.028036 3.833373 46 H 5.625594 7.051306 2.956920 9.606632 6.691900 47 H 6.661045 7.842425 3.453521 10.519677 7.715413 48 H 5.892958 6.772273 4.156752 11.300239 6.750453 11 12 13 14 15 11 C 0.000000 12 C 2.515894 0.000000 13 C 3.428966 1.551567 0.000000 14 C 4.708725 2.536087 1.563851 0.000000 15 C 5.858558 3.902191 2.550779 1.528009 0.000000 16 C 5.395584 2.910387 2.515010 1.500237 2.483933 17 C 7.098930 4.665281 4.790304 3.907887 4.700866 18 C 6.752656 4.300405 4.266965 3.664481 4.344321 19 C 10.825519 8.916743 8.951790 8.914353 9.235765 20 C 7.605510 5.292564 5.290077 4.924817 5.461027 21 C 8.636551 6.387334 6.565162 6.147670 6.742064 22 C 9.597849 7.465810 7.632980 7.344477 7.854669 23 C 9.654635 7.627141 7.653626 7.541873 7.913449 24 C 8.746047 6.739414 6.595098 6.587944 6.859424 25 C 7.684157 5.525295 5.329430 5.224423 5.556049 26 C 3.249029 2.522246 1.519420 2.531634 3.013900 27 C 3.891664 3.607187 2.533416 3.605340 3.645286 28 C 4.454134 4.743012 3.805560 4.754155 4.659184 29 C 4.510248 5.090247 4.347646 5.119003 5.138779 30 C 3.956018 4.385432 3.843074 4.429497 4.713380 31 C 3.282916 3.094039 2.554086 3.137012 3.689600 32 H 3.127367 4.463943 5.113212 6.634789 7.549966 33 H 1.081863 2.836172 3.691863 4.728061 5.890610 34 H 4.675071 2.638263 1.925445 2.495072 3.040035 35 H 4.662922 2.758842 2.164263 1.094559 2.151668 36 H 7.968122 5.605794 5.842374 4.944168 5.711280 37 H 8.836427 6.577066 6.874007 6.320310 7.015219 38 H 10.449213 8.352418 8.608243 8.279573 8.828239 39 H 9.029088 7.175693 6.922926 7.061046 7.207858 40 H 7.097964 4.990416 4.578531 4.591413 4.798312 41 H 4.378516 3.859592 2.731695 3.842047 3.761046 42 H 5.326766 6.138015 5.431114 6.169466 6.105870 43 H 4.453998 5.054869 4.690648 5.111966 5.450006 44 H 2.657486 1.092012 2.190755 2.685158 4.146839 45 H 3.294612 1.092602 2.170789 2.845994 4.222770 46 H 6.171805 4.192521 2.779605 2.164955 1.092502 47 H 6.761098 4.700324 3.506706 2.170219 1.092303 48 H 5.799540 4.238792 2.807911 2.169757 1.093041 16 17 18 19 20 16 C 0.000000 17 C 2.429895 0.000000 18 C 2.226842 1.375355 0.000000 19 C 7.734599 6.606340 5.693523 0.000000 20 C 3.590453 2.532581 1.463704 4.229866 0.000000 21 C 4.723037 3.010523 2.498980 3.714396 1.404199 22 C 5.977634 4.391724 3.769356 2.450822 2.425915 23 C 6.326720 5.207445 4.269603 1.423923 2.805944 24 C 5.537483 4.951714 3.761051 2.451023 2.426060 25 C 4.153706 3.775999 2.485124 3.715825 1.403523 26 C 3.852289 6.212039 5.754653 10.339422 6.779574 27 C 4.872568 7.235084 6.584544 10.632856 7.428238 28 C 6.123204 8.519443 7.934565 11.982613 8.809415 29 C 6.565282 8.951448 8.558800 12.999612 9.580123 30 C 5.852283 8.153816 7.944994 12.769845 9.094198 31 C 4.508537 6.789069 6.584368 11.504928 7.752828 32 H 7.060401 8.514139 7.747776 10.180706 8.068622 33 H 5.516771 7.242336 7.080949 11.543723 8.083426 34 H 2.494173 4.255613 3.248158 7.159801 3.857049 35 H 2.115533 4.248899 4.326995 9.800448 5.695693 36 H 3.488790 1.080452 2.218827 6.601759 2.937978 37 H 4.833405 2.704923 2.725962 4.580212 2.163479 38 H 6.867560 5.048869 4.643640 2.673049 3.409414 39 H 6.178479 5.896301 4.631529 2.673854 3.409545 40 H 3.770728 4.055790 2.686740 4.590862 2.152041 41 H 4.903595 7.164322 6.333785 9.905357 6.995538 42 H 7.629449 10.017578 9.636989 14.028888 10.654574 43 H 6.493121 8.695736 8.631742 13.640889 9.852353 44 H 3.086286 4.703324 4.656774 9.626802 5.809878 45 H 2.637040 3.935562 3.486420 7.939200 4.365166 46 H 2.766997 4.826777 4.181830 8.537922 5.061154 47 H 2.708884 4.544538 4.408759 9.406021 5.572364 48 H 3.437377 5.731304 5.398756 10.210687 6.507199 21 22 23 24 25 21 C 0.000000 22 C 1.383451 0.000000 23 C 2.413070 1.404465 0.000000 24 C 2.788495 2.427401 1.403124 0.000000 25 C 2.414618 2.789026 2.413438 1.384898 0.000000 26 C 8.074588 9.124126 9.076647 7.949436 6.725837 27 C 8.783418 9.706408 9.464023 8.223078 7.119162 28 C 10.164449 11.092502 10.833516 9.575263 8.491790 29 C 10.893693 11.919375 11.789437 10.590585 9.428858 30 C 10.339262 11.459234 11.489600 10.387584 9.143025 31 C 8.975994 10.115214 10.199826 9.146110 7.873120 32 H 9.048718 9.624262 9.309539 8.356733 7.695354 33 H 9.092995 10.149311 10.314754 9.439796 8.297767 34 H 5.217755 6.101486 5.917166 4.760117 3.567468 35 H 6.809382 8.078143 8.404605 7.536491 6.159367 36 H 2.898324 4.226776 5.275025 5.302372 4.311182 37 H 1.085498 2.131497 3.391260 3.873891 3.403667 38 H 2.146366 1.084704 2.159082 3.409590 3.873712 39 H 3.873306 3.409874 2.157901 1.084823 2.147601 40 H 3.396681 3.873543 3.397143 2.142519 1.084541 41 H 8.372009 9.182244 8.806504 7.509778 6.504793 42 H 11.973474 12.990828 12.835998 11.618471 10.476257 43 H 11.046176 12.216985 12.333195 11.281455 10.006569 44 H 6.799781 7.974796 8.297138 7.511383 6.252289 45 H 5.389183 6.443263 6.650478 5.853227 4.671573 46 H 6.404274 7.387832 7.278562 6.132916 4.911233 47 H 6.747102 7.898696 8.071107 7.123972 5.824428 48 H 7.807255 8.905575 8.911382 7.802131 6.526377 26 27 28 29 30 26 C 0.000000 27 C 1.395686 0.000000 28 C 2.408116 1.386677 0.000000 29 C 2.828354 2.432058 1.386652 0.000000 30 C 2.446272 2.789583 2.382688 1.390873 0.000000 31 C 1.395114 2.379496 2.720055 2.393829 1.385067 32 H 5.131122 5.028726 5.592013 6.206654 6.282186 33 H 3.339684 4.173705 4.574894 4.313083 3.495630 34 H 3.189845 3.604977 4.991029 5.874645 5.631776 35 H 2.729446 3.991339 4.940067 5.002435 4.065921 36 H 7.256323 8.305636 9.582803 9.978164 9.130914 37 H 8.385128 9.230260 10.592778 11.206547 10.529993 38 H 10.112494 10.740685 12.127334 12.922172 12.414396 39 H 8.167573 8.259050 9.564377 10.675000 10.612068 40 H 5.884184 6.159253 7.515566 8.508346 8.317995 41 H 2.148998 1.082543 2.147986 3.406750 3.871999 42 H 3.911870 3.407594 2.148540 1.083736 2.164210 43 H 3.413010 3.872998 3.380548 2.164350 1.083983 44 H 2.883716 4.165434 5.138092 5.202540 4.241892 45 H 3.452396 4.429201 5.663289 6.124623 5.460280 46 H 3.367498 3.679335 4.789674 5.530273 5.330636 47 H 4.012597 4.695822 5.622336 5.982649 5.465938 48 H 2.673477 3.131525 3.899435 4.278960 3.953887 31 32 33 34 35 31 C 0.000000 32 H 5.769805 0.000000 33 H 2.921614 4.161580 0.000000 34 H 4.429044 5.329493 5.229069 0.000000 35 H 2.808451 7.022406 4.433501 3.506028 0.000000 36 H 7.770114 9.365969 8.081690 5.296282 5.189413 37 H 9.149584 9.525514 9.188775 5.769096 6.830269 38 H 11.056461 10.477543 10.977747 7.139252 8.952040 39 H 9.442407 8.332105 9.793321 5.014031 8.070976 40 H 7.103209 7.104613 7.729839 2.718102 5.607999 41 H 3.368865 4.894056 4.865063 3.167913 4.476252 42 H 3.388112 6.880581 5.078220 6.928434 6.007024 43 H 2.136654 7.001137 3.766533 6.552696 4.548754 44 H 2.962486 5.170836 2.560204 3.553540 2.464167 45 H 4.145769 4.703571 3.728380 2.414629 3.244576 46 H 4.338635 7.415836 6.381767 2.595045 3.061112 47 H 4.487498 8.574361 6.704310 3.872747 2.512671 48 H 3.169781 7.587168 5.748524 3.686655 2.477273 36 37 38 39 40 36 H 0.000000 37 H 2.232427 0.000000 38 H 4.673131 2.455970 0.000000 39 H 6.325318 4.958680 4.304837 0.000000 40 H 4.796641 4.300506 4.958238 2.472935 0.000000 41 H 8.240620 8.930231 10.239912 7.440452 5.493074 42 H 11.039501 12.289101 13.998065 11.664973 9.537685 43 H 9.618533 11.151434 13.138282 11.560641 9.228608 44 H 5.561986 6.822033 8.795504 8.041204 5.807349 45 H 4.831341 5.590076 7.306818 6.367855 4.283700 46 H 5.850891 6.834389 8.406433 6.368851 4.053428 47 H 5.452770 6.920178 8.816295 7.554024 5.194249 48 H 6.739221 8.086103 9.891630 8.070649 5.696885 41 42 43 44 45 41 H 0.000000 42 H 4.290866 0.000000 43 H 4.955496 2.523135 0.000000 44 H 4.627815 6.211332 4.702609 0.000000 45 H 4.470815 7.181939 6.132699 1.771566 0.000000 46 H 3.475207 6.491598 6.183162 4.678179 4.363461 47 H 4.834228 6.899194 6.074452 4.791744 4.919193 48 H 3.440023 5.179200 4.689700 4.427539 4.787657 46 47 48 46 H 0.000000 47 H 1.773243 0.000000 48 H 1.771803 1.770518 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): 0.2419190 0.0696878 0.0645811 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 3124.6908847044 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-28393.chk" B after Tr= 0.000003 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3100. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3125 1622. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3100. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2371 2201. Error on total polarization charges = 0.00904 SCF Done: E(RM06L) = -1795.28692322 A.U. after 3 cycles NFock= 3 Conv=0.61D-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 0.000000641 0.000000064 0.000001687 2 9 -0.000001221 0.000000367 0.000001349 3 9 -0.000002871 0.000000445 -0.000000986 4 8 -0.000000546 0.000000061 -0.000000509 5 7 -0.000000141 -0.000000076 -0.000000100 6 7 0.000000049 -0.000000049 -0.000000818 7 7 -0.000000450 0.000000055 -0.000000558 8 7 0.000000636 -0.000000146 0.000000493 9 7 0.000003225 -0.000000775 -0.000002175 10 6 -0.000000241 -0.000000080 -0.000001056 11 6 -0.000000399 0.000000143 0.000000015 12 6 -0.000000015 0.000000020 0.000000332 13 6 -0.000000546 0.000000127 0.000000259 14 6 -0.000000555 0.000000147 0.000000751 15 6 -0.000001099 0.000000279 0.000000682 16 6 0.000000065 0.000000078 0.000000883 17 6 0.000001391 -0.000000186 0.000001189 18 6 0.000001111 -0.000000142 0.000000440 19 6 0.000003167 -0.000000895 -0.000001425 20 6 0.000001591 -0.000000291 -0.000000095 21 6 0.000002289 -0.000000392 0.000000006 22 6 0.000002580 -0.000000484 -0.000000400 23 6 0.000002406 -0.000000512 -0.000001231 24 6 0.000001803 -0.000000429 -0.000001473 25 6 0.000001281 -0.000000289 -0.000000793 26 6 -0.000001383 0.000000251 0.000000251 27 6 -0.000001722 0.000000274 -0.000000458 28 6 -0.000002449 0.000000442 -0.000000455 29 6 -0.000002730 0.000000521 0.000000199 30 6 -0.000002209 0.000000481 0.000000728 31 6 -0.000001609 0.000000428 0.000000697 32 1 -0.000000134 -0.000000129 -0.000001605 33 1 -0.000000679 0.000000178 0.000000539 34 1 -0.000000157 0.000000000 -0.000000425 35 1 -0.000000678 0.000000265 0.000001313 36 1 0.000001824 -0.000000188 0.000001421 37 1 0.000002568 -0.000000433 0.000000604 38 1 0.000003301 -0.000000660 -0.000000288 39 1 0.000001595 -0.000000478 -0.000001832 40 1 0.000000809 -0.000000238 -0.000000870 41 1 -0.000001597 0.000000205 -0.000000853 42 1 -0.000003209 0.000000605 0.000000161 43 1 -0.000002400 0.000000553 0.000001239 44 1 -0.000000046 0.000000101 0.000000889 45 1 0.000000466 -0.000000089 0.000000251 46 1 -0.000001005 0.000000203 0.000000198 47 1 -0.000001064 0.000000293 0.000001127 48 1 -0.000001645 0.000000375 0.000000700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003301 RMS 0.000001128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000356 RMS 0.000000039 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 9 10 11 12 15 13 18 17 19 20 21 22 23 24 25 26 27 28 29 30 31 40 Trust test= 0.00D+00 RLast= 9.17D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 0 -1 -1 0 -1 -1 -1 1 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00170 0.00287 0.00317 0.00355 0.00565 Eigenvalues --- 0.00780 0.00895 0.01019 0.01343 0.01625 Eigenvalues --- 0.01654 0.01824 0.01896 0.02012 0.02048 Eigenvalues --- 0.02091 0.02121 0.02131 0.02174 0.02183 Eigenvalues --- 0.02189 0.02206 0.02212 0.02218 0.02230 Eigenvalues --- 0.02241 0.02255 0.02258 0.02262 0.02405 Eigenvalues --- 0.02462 0.02641 0.03441 0.03909 0.04533 Eigenvalues --- 0.04786 0.05071 0.05293 0.05557 0.05589 Eigenvalues --- 0.05626 0.05900 0.06304 0.06967 0.07083 Eigenvalues --- 0.07654 0.08383 0.09124 0.09363 0.12576 Eigenvalues --- 0.14932 0.15162 0.15609 0.15882 0.15994 Eigenvalues --- 0.15997 0.16002 0.16005 0.16008 0.16009 Eigenvalues --- 0.16027 0.16110 0.16133 0.16559 0.16777 Eigenvalues --- 0.18962 0.19956 0.20579 0.21640 0.22038 Eigenvalues --- 0.22078 0.22850 0.23043 0.23592 0.23716 Eigenvalues --- 0.24314 0.24464 0.24767 0.24965 0.25004 Eigenvalues --- 0.25018 0.25508 0.25663 0.26292 0.26483 Eigenvalues --- 0.28628 0.29551 0.30367 0.30804 0.31969 Eigenvalues --- 0.33606 0.33983 0.34373 0.34495 0.34559 Eigenvalues --- 0.34740 0.34841 0.35062 0.35301 0.35397 Eigenvalues --- 0.35420 0.35438 0.35467 0.35485 0.35534 Eigenvalues --- 0.35721 0.35951 0.36296 0.37230 0.38605 Eigenvalues --- 0.39091 0.40435 0.41492 0.42206 0.42273 Eigenvalues --- 0.43174 0.44237 0.45141 0.45226 0.45902 Eigenvalues --- 0.46560 0.46844 0.46962 0.47301 0.47642 Eigenvalues --- 0.47936 0.49089 0.49434 0.49941 0.50479 Eigenvalues --- 0.51872 0.53228 0.53618 0.54607 0.58470 Eigenvalues --- 0.62517 0.66105 1.22434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-9.36070850D-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= 1.69696519D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000199 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 3.29343 -0.00000 0.00000 -0.00000 -0.00000 3.29343 R2 3.23630 -0.00000 0.00000 -0.00000 -0.00000 3.23630 R3 2.57181 0.00000 0.00000 0.00000 0.00000 2.57181 R4 2.54646 -0.00000 0.00000 -0.00000 -0.00000 2.54646 R5 2.66427 -0.00000 0.00000 -0.00000 -0.00000 2.66427 R6 1.84036 -0.00000 0.00000 -0.00000 -0.00000 1.84036 R7 2.56758 -0.00000 0.00000 -0.00000 -0.00000 2.56758 R8 2.55043 0.00000 0.00000 0.00000 0.00000 2.55043 R9 2.73185 -0.00000 0.00000 -0.00000 -0.00000 2.73185 R10 2.50712 -0.00000 0.00000 -0.00000 -0.00000 2.50712 R11 2.56879 -0.00000 0.00000 -0.00000 -0.00000 2.56879 R12 2.49973 0.00000 0.00000 0.00000 0.00000 2.49973 R13 2.47006 0.00000 0.00000 0.00000 0.00000 2.47006 R14 2.60583 -0.00000 0.00000 -0.00000 -0.00000 2.60583 R15 2.20941 -0.00000 0.00000 -0.00000 -0.00000 2.20941 R16 2.04362 -0.00000 0.00000 -0.00000 -0.00000 2.04362 R17 2.04442 0.00000 0.00000 0.00000 0.00000 2.04442 R18 2.93204 0.00000 0.00000 0.00000 0.00000 2.93204 R19 2.06360 0.00000 0.00000 0.00000 0.00000 2.06360 R20 2.06472 0.00000 0.00000 0.00000 0.00000 2.06472 R21 2.95525 -0.00000 0.00000 0.00000 0.00000 2.95525 R22 2.87129 0.00000 0.00000 0.00000 0.00000 2.87129 R23 2.88752 0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83504 0.00000 0.00000 0.00000 0.00000 2.83504 R25 2.06842 0.00000 0.00000 0.00000 0.00000 2.06842 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59904 -0.00000 0.00000 -0.00000 -0.00000 2.59904 R30 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R31 2.76600 -0.00000 0.00000 -0.00000 -0.00000 2.76600 R32 2.69082 0.00000 0.00000 0.00000 0.00000 2.69083 R33 2.65355 -0.00000 0.00000 -0.00000 -0.00000 2.65355 R34 2.65227 0.00000 0.00000 -0.00000 -0.00000 2.65227 R35 2.61434 0.00000 0.00000 0.00000 0.00000 2.61434 R36 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65405 0.00000 0.00000 0.00000 0.00000 2.65405 R38 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R39 2.65152 0.00000 0.00000 0.00000 0.00000 2.65152 R40 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R41 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R42 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R43 2.63747 0.00000 0.00000 0.00000 0.00000 2.63747 R44 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R45 2.62044 0.00000 0.00000 0.00000 0.00000 2.62044 R46 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 R47 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R48 2.62837 -0.00000 0.00000 -0.00000 -0.00000 2.62837 R49 2.04796 -0.00000 0.00000 -0.00000 -0.00000 2.04796 R50 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R51 2.04843 -0.00000 0.00000 -0.00000 -0.00000 2.04843 A1 1.55976 -0.00000 0.00000 -0.00000 -0.00000 1.55976 A2 1.85545 -0.00000 0.00000 -0.00000 -0.00000 1.85545 A3 1.91534 -0.00000 0.00000 -0.00000 -0.00000 1.91534 A4 2.12237 0.00000 0.00000 -0.00000 -0.00000 2.12237 A5 2.23922 0.00000 0.00000 0.00000 0.00000 2.23922 A6 1.77466 0.00000 0.00000 -0.00000 -0.00000 1.77466 A7 1.77889 -0.00000 0.00000 -0.00000 -0.00000 1.77889 A8 1.95430 -0.00000 0.00000 -0.00000 -0.00000 1.95430 A9 2.02333 0.00000 0.00000 0.00000 0.00000 2.02333 A10 2.11342 -0.00000 0.00000 -0.00000 -0.00000 2.11342 A11 2.14639 -0.00000 0.00000 -0.00000 -0.00000 2.14639 A12 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A13 2.13570 -0.00000 0.00000 -0.00000 -0.00000 2.13570 A14 2.21485 0.00000 0.00000 0.00000 0.00000 2.21485 A15 1.96968 -0.00000 0.00000 -0.00000 -0.00000 1.96968 A16 1.87661 0.00000 0.00000 0.00000 0.00000 1.87661 A17 1.88667 0.00000 0.00000 0.00000 0.00000 1.88667 A18 1.93263 0.00000 0.00000 0.00000 0.00000 1.93263 A19 1.90470 0.00000 0.00000 0.00000 0.00000 1.90470 A20 1.89148 -0.00000 0.00000 -0.00000 -0.00000 1.89148 A21 1.91701 0.00000 0.00000 0.00000 0.00000 1.91701 A22 1.92626 -0.00000 0.00000 -0.00000 -0.00000 1.92626 A23 1.86455 -0.00000 0.00000 -0.00000 -0.00000 1.86455 A24 1.90215 -0.00000 0.00000 0.00000 0.00000 1.90215 A25 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A26 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A27 1.94031 -0.00000 0.00000 -0.00000 -0.00000 1.94031 A28 1.92533 -0.00000 0.00000 -0.00000 -0.00000 1.92533 A29 1.87957 0.00000 0.00000 -0.00000 -0.00000 1.87957 A30 1.92365 0.00000 0.00000 0.00000 0.00000 1.92365 A31 1.90487 0.00000 0.00000 0.00000 0.00000 1.90487 A32 1.88875 -0.00000 0.00000 -0.00000 -0.00000 1.88875 A33 1.92521 -0.00000 0.00000 -0.00000 -0.00000 1.92521 A34 1.93271 0.00000 0.00000 0.00000 0.00000 1.93271 A35 1.93130 0.00000 0.00000 0.00000 0.00000 1.93130 A36 1.89386 0.00000 0.00000 0.00000 0.00000 1.89386 A37 1.89067 0.00000 0.00000 0.00000 0.00000 1.89067 A38 1.88891 -0.00000 0.00000 -0.00000 -0.00000 1.88891 A39 1.98721 -0.00000 0.00000 0.00000 0.00000 1.98721 A40 2.14041 -0.00000 0.00000 -0.00000 -0.00000 2.14041 A41 2.15556 0.00000 0.00000 0.00000 0.00000 2.15556 A42 1.93217 0.00000 0.00000 0.00000 0.00000 1.93217 A43 2.10206 -0.00000 0.00000 -0.00000 -0.00000 2.10206 A44 2.24882 -0.00000 0.00000 0.00000 0.00000 2.24882 A45 1.99131 0.00000 0.00000 0.00000 0.00000 1.99131 A46 2.08862 -0.00000 0.00000 -0.00000 -0.00000 2.08862 A47 2.20323 -0.00000 0.00000 0.00000 0.00000 2.20323 A48 2.11570 -0.00000 0.00000 0.00000 0.00000 2.11570 A49 2.09698 -0.00000 0.00000 -0.00000 -0.00000 2.09698 A50 2.07051 0.00000 0.00000 -0.00000 -0.00000 2.07051 A51 2.11133 0.00000 0.00000 0.00000 0.00000 2.11133 A52 2.09679 -0.00000 0.00000 0.00000 0.00000 2.09679 A53 2.07501 -0.00000 0.00000 -0.00000 -0.00000 2.07501 A54 2.09245 -0.00000 0.00000 -0.00000 -0.00000 2.09245 A55 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A56 2.09027 -0.00000 0.00000 -0.00000 -0.00000 2.09027 A57 2.09630 0.00000 0.00000 0.00000 0.00000 2.09630 A58 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A59 2.08865 -0.00000 0.00000 -0.00000 -0.00000 2.08865 A60 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A61 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A62 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A63 2.11057 0.00000 0.00000 0.00000 0.00000 2.11057 A64 2.08041 -0.00000 0.00000 0.00000 0.00000 2.08041 A65 2.09218 -0.00000 0.00000 -0.00000 -0.00000 2.09218 A66 2.10559 -0.00000 0.00000 -0.00000 -0.00000 2.10559 A67 2.13537 0.00000 0.00000 0.00000 0.00000 2.13537 A68 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 A69 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09226 A70 2.08961 -0.00000 0.00000 -0.00000 -0.00000 2.08961 A71 2.10131 0.00000 0.00000 0.00000 0.00000 2.10131 A72 2.06948 -0.00000 0.00000 -0.00000 -0.00000 2.06948 A73 2.07477 0.00000 0.00000 0.00000 0.00000 2.07477 A74 2.13894 0.00000 0.00000 0.00000 0.00000 2.13894 A75 2.06212 0.00000 0.00000 0.00000 0.00000 2.06212 A76 2.10062 -0.00000 0.00000 -0.00000 -0.00000 2.10062 A77 2.12043 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0.00000 -0.01273 D11 -3.13694 -0.00000 0.00000 -0.00000 -0.00000 -3.13694 D12 -3.03435 0.00000 0.00000 0.00000 0.00000 -3.03435 D13 0.12462 0.00000 0.00000 0.00000 0.00000 0.12462 D14 -1.34878 -0.00000 0.00000 -0.00000 -0.00000 -1.34878 D15 2.79803 -0.00000 0.00000 -0.00000 -0.00000 2.79803 D16 0.75943 -0.00000 0.00000 -0.00000 -0.00000 0.75942 D17 1.66016 -0.00000 0.00000 -0.00000 -0.00000 1.66016 D18 -0.47621 -0.00000 0.00000 -0.00000 -0.00000 -0.47621 D19 -2.51482 -0.00000 0.00000 -0.00000 -0.00000 -2.51482 D20 -0.00504 0.00000 0.00000 0.00000 0.00000 -0.00504 D21 3.12658 0.00000 0.00000 0.00000 0.00000 3.12658 D22 -0.00218 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D23 -3.13359 -0.00000 0.00000 -0.00000 -0.00000 -3.13359 D24 0.00880 -0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D26 -0.00480 0.00000 0.00000 0.00000 0.00000 -0.00479 D27 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D28 0.00854 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 -3.14058 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 3.11434 0.00000 0.00000 0.00000 0.00000 3.11434 D122 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D123 -0.02181 0.00000 0.00000 0.00000 0.00000 -0.02181 D124 -3.13714 -0.00000 0.00000 -0.00000 -0.00000 -3.13714 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=-6.612724D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889674 8.119407 6.736368 2 9 0 -1.800404 10.944558 2.998097 3 9 0 2.388506 9.343133 -0.059905 4 8 0 1.183678 8.321243 4.464979 5 7 0 1.090544 11.287194 4.951608 6 7 0 2.380329 11.054773 5.310098 7 7 0 2.211473 12.976309 4.100030 8 7 0 -0.463713 7.306567 6.529694 9 7 0 3.547364 3.961500 12.095935 10 6 0 2.999985 12.099131 4.775773 11 6 0 1.016205 12.424399 4.228600 12 6 0 0.045005 10.325131 5.218333 13 6 0 0.055820 9.132674 4.225716 14 6 0 -1.258605 8.305598 4.409739 15 6 0 -1.273268 7.081875 3.494808 16 6 0 -1.412805 7.884441 5.841368 17 6 0 -2.155792 7.391280 8.101711 18 6 0 -0.861303 7.022424 7.819144 19 6 0 2.796129 4.484016 11.368213 20 6 0 0.074055 6.373918 8.739456 21 6 0 -0.235425 6.215454 10.099928 22 6 0 0.650156 5.596685 10.964109 23 6 0 1.880378 5.120061 10.482546 24 6 0 2.202559 5.275752 9.125815 25 6 0 1.307172 5.895388 8.270084 26 6 0 0.169785 9.633871 2.795873 27 6 0 1.242635 9.248764 1.990500 28 6 0 1.342337 9.732675 0.694829 29 6 0 0.408849 10.600436 0.148575 30 6 0 -0.661894 10.997114 0.942733 31 6 0 -0.758881 10.511882 2.236392 32 1 0 4.067037 12.233458 4.889195 33 1 0 0.080189 12.804399 3.841429 34 1 0 1.025746 7.877946 5.317612 35 1 0 -2.100003 8.956512 4.152017 36 1 0 -2.712276 7.262737 9.018869 37 1 0 -1.175977 6.589499 10.492050 38 1 0 0.401740 5.481730 12.013709 39 1 0 3.152316 4.907922 8.752313 40 1 0 1.554404 6.010297 7.220369 41 1 0 1.994363 8.576085 2.383322 42 1 0 0.522283 10.957524 -0.868334 43 1 0 -1.417957 11.680537 0.573516 44 1 0 -0.908600 10.855467 5.175076 45 1 0 0.182927 9.946825 6.234031 46 1 0 -0.411533 6.443132 3.702126 47 1 0 -2.183085 6.496686 3.646178 48 1 0 -1.232135 7.384600 2.445329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810682 0.000000 3 F 8.691722 5.427974 0.000000 4 O 4.668205 4.235359 4.792750 0.000000 5 N 5.390953 3.505878 5.529860 3.007050 0.000000 6 N 6.198673 4.778705 5.636197 3.101352 1.358705 7 N 7.520737 4.630057 5.525972 4.781128 2.198813 8 N 2.566848 5.243462 7.463617 2.829578 4.555377 9 N 9.351396 12.654342 13.344264 9.100871 10.523458 10 C 7.373617 5.247562 5.599394 4.203333 2.082337 11 C 6.330699 3.411356 5.456068 4.113370 1.349630 12 C 3.972656 2.952740 5.857996 2.424806 1.445634 13 C 4.000752 2.869762 4.883878 1.409869 2.497905 14 C 2.847500 3.041445 5.861367 2.442958 3.834323 15 C 3.767884 3.930002 5.581923 2.917850 5.039304 16 C 1.742807 4.195085 7.169573 2.971021 4.317077 17 C 1.712575 6.228881 9.543184 5.024212 5.969924 18 C 2.547560 6.285502 8.833253 4.137547 5.497339 19 C 8.185255 11.529334 12.424937 8.060952 9.506054 20 C 3.980300 7.574137 9.570877 4.826437 6.286599 21 C 4.688668 8.674652 10.949411 6.180684 7.347513 22 C 6.063688 9.902643 11.772282 7.067288 8.290115 23 C 6.766338 10.172999 11.368193 6.851574 8.321577 24 C 6.302910 9.257862 10.047668 5.660082 7.402569 25 C 4.991199 7.933788 9.079920 4.514294 6.334887 26 C 5.213578 2.374961 3.628046 2.353059 2.868531 27 C 6.393332 3.626439 2.350763 2.643259 3.598124 28 C 7.550678 4.080505 1.347530 4.028814 4.538733 29 C 7.773981 3.622015 2.354425 4.942310 4.899538 30 C 6.841814 2.350211 3.611907 4.792978 4.384776 31 C 5.523948 1.360945 4.067555 3.679543 3.375482 32 H 8.290555 6.297966 5.972021 4.878437 3.123912 33 H 6.256989 2.776121 5.703429 4.658884 2.134297 34 H 4.171533 4.771937 5.737733 0.973877 3.429451 35 H 2.828992 2.318107 6.167372 3.359177 4.031254 36 H 2.444415 7.115969 10.619330 6.085787 6.870248 37 H 4.402558 8.689981 11.473090 6.700186 7.609333 38 H 6.755818 10.769085 12.830815 8.102936 9.167940 39 H 7.133254 9.699557 9.894932 5.823017 7.706580 40 H 4.942917 7.309531 8.050212 3.615257 5.762646 41 H 6.558306 4.515293 2.590959 2.248433 3.842278 42 H 8.804990 4.510469 2.596652 5.985954 5.856904 43 H 7.268311 2.562523 4.511523 5.761670 5.061125 44 H 3.721333 2.354249 6.368916 3.362166 2.057401 45 H 3.610081 3.924327 6.696465 2.602607 2.065179 46 H 4.261186 4.763135 5.513901 2.579524 5.223254 47 H 3.561147 4.511099 6.537336 3.915933 5.947248 48 H 4.658368 3.647161 4.818827 3.285184 5.187149 6 7 8 9 10 6 N 0.000000 7 N 2.277077 0.000000 8 N 4.860559 6.723531 0.000000 9 N 9.885548 12.123773 7.632906 0.000000 10 C 1.326711 1.359346 6.167829 10.959262 0.000000 11 C 2.215028 1.322801 5.803223 11.828879 2.083406 12 C 2.448374 3.601795 3.330194 10.003186 3.474887 13 C 3.205260 4.408647 2.985447 10.043519 4.215512 14 C 4.648704 5.826912 2.474697 10.052171 5.714933 15 C 5.694555 6.874159 3.149031 10.341886 6.713749 16 C 4.972033 6.488048 1.307098 8.894512 6.194499 17 C 6.464570 8.141191 2.311178 7.761650 7.733548 18 C 5.750072 7.663061 1.378947 6.862692 7.067150 19 C 8.946982 11.193182 6.481098 1.169169 10.074313 20 C 6.244181 8.347718 2.458064 5.399035 7.553139 21 C 7.294083 9.364574 3.740216 4.834650 8.569257 22 C 8.046866 10.198634 4.881439 3.514068 9.278955 23 C 7.888281 10.127525 5.089265 2.593092 9.084503 24 C 6.927365 9.195498 4.239465 3.515305 8.131252 25 C 6.044207 8.267197 2.855945 4.836891 7.318624 26 C 3.636866 4.128100 4.445119 11.405042 4.243530 27 C 3.946613 4.391282 5.223795 11.635581 4.355528 28 C 4.911831 4.782463 6.572173 12.967413 5.000202 29 C 5.543868 4.950578 7.233921 14.023735 5.510992 30 C 5.322811 4.705526 6.698772 13.842385 5.414425 31 C 4.426854 4.285971 5.365967 12.596104 4.805923 32 H 2.100344 2.148889 6.891530 10.983280 1.081438 33 H 3.241732 2.153787 6.144002 12.583920 3.145729 34 H 3.453575 5.374175 2.003523 8.224522 4.691441 35 H 5.081065 5.894938 3.324621 10.952110 6.022874 36 H 7.353172 9.004620 3.354691 7.716838 8.603749 37 H 7.709644 9.650082 4.089226 5.638153 8.970537 38 H 8.939352 11.048536 5.844096 3.494683 10.145373 39 H 7.087212 9.360971 4.875367 3.497369 8.218854 40 H 5.456924 7.661173 2.496026 5.651602 6.718605 41 H 3.854722 4.728234 4.984598 10.864670 4.375724 42 H 6.452504 5.622588 8.308579 15.038874 6.268829 43 H 6.103586 5.223800 7.451057 14.731058 6.111661 44 H 3.297727 3.922824 3.824606 10.736885 4.121065 45 H 2.628644 4.224539 2.734324 9.028038 3.833373 46 H 5.625593 7.051304 2.956921 9.606633 6.691898 47 H 6.661045 7.842425 3.453521 10.519677 7.715412 48 H 5.892959 6.772272 4.156753 11.300240 6.750453 11 12 13 14 15 11 C 0.000000 12 C 2.515894 0.000000 13 C 3.428965 1.551567 0.000000 14 C 4.708725 2.536087 1.563851 0.000000 15 C 5.858557 3.902191 2.550779 1.528009 0.000000 16 C 5.395584 2.910387 2.515010 1.500237 2.483934 17 C 7.098932 4.665282 4.790305 3.907887 4.700866 18 C 6.752657 4.300405 4.266965 3.664481 4.344321 19 C 10.825520 8.916744 8.951792 8.914354 9.235766 20 C 7.605510 5.292564 5.290078 4.924817 5.461027 21 C 8.636554 6.387336 6.565163 6.147671 6.742063 22 C 9.597851 7.465812 7.632981 7.344477 7.854668 23 C 9.654636 7.627142 7.653627 7.541873 7.913449 24 C 8.746046 6.739413 6.595098 6.587944 6.859424 25 C 7.684155 5.525294 5.329430 5.224423 5.556050 26 C 3.249027 2.522246 1.519420 2.531634 3.013900 27 C 3.891661 3.607186 2.533416 3.605341 3.645287 28 C 4.454130 4.743012 3.805560 4.754156 4.659185 29 C 4.510246 5.090247 4.347646 5.119004 5.138780 30 C 3.956018 4.385433 3.843075 4.429498 4.713381 31 C 3.282917 3.094039 2.554087 3.137013 3.689600 32 H 3.127367 4.463942 5.113211 6.634789 7.549965 33 H 1.081863 2.836172 3.691861 4.728060 5.890609 34 H 4.675069 2.638262 1.925445 2.495071 3.040034 35 H 4.662923 2.758842 2.164263 1.094559 2.151668 36 H 7.968124 5.605795 5.842374 4.944168 5.711279 37 H 8.836432 6.577069 6.874009 6.320311 7.015219 38 H 10.449217 8.352420 8.608245 8.279573 8.828238 39 H 9.029084 7.175691 6.922926 7.061046 7.207858 40 H 7.097960 4.990413 4.578530 4.591412 4.798314 41 H 4.378512 3.859592 2.731695 3.842048 3.761047 42 H 5.326764 6.138015 5.431115 6.169467 6.105871 43 H 4.453999 5.054870 4.690648 5.111967 5.450006 44 H 2.657486 1.092012 2.190755 2.685158 4.146840 45 H 3.294613 1.092602 2.170790 2.845994 4.222770 46 H 6.171804 4.192521 2.779604 2.164955 1.092502 47 H 6.761098 4.700324 3.506706 2.170219 1.092303 48 H 5.799539 4.238792 2.807911 2.169757 1.093041 16 17 18 19 20 16 C 0.000000 17 C 2.429895 0.000000 18 C 2.226842 1.375355 0.000000 19 C 7.734599 6.606341 5.693524 0.000000 20 C 3.590453 2.532581 1.463704 4.229867 0.000000 21 C 4.723037 3.010523 2.498980 3.714397 1.404199 22 C 5.977634 4.391724 3.769357 2.450823 2.425915 23 C 6.326720 5.207445 4.269604 1.423923 2.805944 24 C 5.537483 4.951714 3.761051 2.451023 2.426061 25 C 4.153706 3.775999 2.485124 3.715826 1.403523 26 C 3.852290 6.212040 5.754654 10.339424 6.779575 27 C 4.872568 7.235085 6.584545 10.632858 7.428239 28 C 6.123204 8.519444 7.934566 11.982614 8.809416 29 C 6.565283 8.951449 8.558801 12.999614 9.580124 30 C 5.852284 8.153817 7.944995 12.769847 9.094199 31 C 4.508538 6.789071 6.584369 11.504930 7.752830 32 H 7.060400 8.514138 7.747775 10.180703 8.068620 33 H 5.516772 7.242339 7.080951 11.543724 8.083427 34 H 2.494172 4.255612 3.248158 7.159803 3.857050 35 H 2.115534 4.248899 4.326995 9.800449 5.695693 36 H 3.488790 1.080452 2.218827 6.601760 2.937978 37 H 4.833405 2.704923 2.725963 4.580212 2.163479 38 H 6.867560 5.048869 4.643640 2.673050 3.409414 39 H 6.178478 5.896301 4.631529 2.673854 3.409545 40 H 3.770728 4.055790 2.686740 4.590863 2.152041 41 H 4.903595 7.164323 6.333786 9.905358 6.995539 42 H 7.629450 10.017579 9.636990 14.028890 10.654575 43 H 6.493122 8.695737 8.631744 13.640891 9.852354 44 H 3.086287 4.703326 4.656775 9.626804 5.809880 45 H 2.637039 3.935562 3.486420 7.939202 4.365166 46 H 2.766997 4.826777 4.181830 8.537922 5.061154 47 H 2.708884 4.544537 4.408758 9.406021 5.572363 48 H 3.437377 5.731304 5.398756 10.210688 6.507199 21 22 23 24 25 21 C 0.000000 22 C 1.383451 0.000000 23 C 2.413070 1.404465 0.000000 24 C 2.788495 2.427402 1.403124 0.000000 25 C 2.414618 2.789026 2.413438 1.384898 0.000000 26 C 8.074589 9.124128 9.076649 7.949437 6.725838 27 C 8.783420 9.706409 9.464024 8.223078 7.119163 28 C 10.164451 11.092504 10.833517 9.575264 8.491790 29 C 10.893695 11.919376 11.789439 10.590586 9.428859 30 C 10.339264 11.459236 11.489601 10.387585 9.143025 31 C 8.975996 10.115216 10.199827 9.146111 7.873121 32 H 9.048718 9.624262 9.309537 8.356728 7.695349 33 H 9.092999 10.149314 10.314755 9.439795 8.297766 34 H 5.217757 6.101488 5.917167 4.760117 3.567468 35 H 6.809383 8.078144 8.404605 7.536491 6.159367 36 H 2.898324 4.226776 5.275025 5.302373 4.311182 37 H 1.085498 2.131497 3.391260 3.873891 3.403667 38 H 2.146366 1.084704 2.159082 3.409590 3.873712 39 H 3.873306 3.409875 2.157901 1.084823 2.147601 40 H 3.396681 3.873543 3.397143 2.142519 1.084541 41 H 8.372010 9.182245 8.806505 7.509778 6.504794 42 H 11.973476 12.990830 12.835999 11.618472 10.476257 43 H 11.046178 12.216987 12.333196 11.281455 10.006570 44 H 6.799784 7.974799 8.297140 7.511384 6.252289 45 H 5.389185 6.443265 6.650480 5.853226 4.671572 46 H 6.404274 7.387832 7.278562 6.132916 4.911234 47 H 6.747100 7.898694 8.071106 7.123972 5.824428 48 H 7.807254 8.905575 8.911382 7.802132 6.526378 26 27 28 29 30 26 C 0.000000 27 C 1.395687 0.000000 28 C 2.408116 1.386677 0.000000 29 C 2.828354 2.432058 1.386652 0.000000 30 C 2.446273 2.789583 2.382688 1.390873 0.000000 31 C 1.395114 2.379496 2.720055 2.393829 1.385067 32 H 5.131123 5.028726 5.592013 6.206656 6.282189 33 H 3.339681 4.173700 4.574888 4.313078 3.495627 34 H 3.189845 3.604977 4.991029 5.874645 5.631776 35 H 2.729447 3.991340 4.940068 5.002436 4.065922 36 H 7.256324 8.305637 9.582803 9.978165 9.130915 37 H 8.385130 9.230261 10.592780 11.206550 10.529995 38 H 10.112496 10.740687 12.127336 12.922175 12.414398 39 H 8.167573 8.259050 9.564377 10.675000 10.612068 40 H 5.884184 6.159253 7.515566 8.508345 8.317994 41 H 2.148998 1.082543 2.147986 3.406750 3.871999 42 H 3.911870 3.407594 2.148540 1.083736 2.164210 43 H 3.413010 3.872998 3.380548 2.164350 1.083983 44 H 2.883716 4.165433 5.138092 5.202540 4.241893 45 H 3.452396 4.429202 5.663289 6.124624 5.460280 46 H 3.367498 3.679335 4.789675 5.530274 5.330636 47 H 4.012598 4.695823 5.622337 5.982651 5.465939 48 H 2.673477 3.131527 3.899437 4.278961 3.953887 31 32 33 34 35 31 C 0.000000 32 H 5.769807 0.000000 33 H 2.921612 4.161580 0.000000 34 H 4.429044 5.329491 5.229067 0.000000 35 H 2.808452 7.022406 4.433502 3.506027 0.000000 36 H 7.770115 9.365968 8.081693 5.296282 5.189412 37 H 9.149587 9.525516 9.188781 5.769098 6.830270 38 H 11.056464 10.477544 10.977752 7.139254 8.952040 39 H 9.442407 8.332098 9.793319 5.014031 8.070976 40 H 7.103209 7.104606 7.729836 2.718101 5.607999 41 H 3.368865 4.894053 4.865058 3.167913 4.476252 42 H 3.388112 6.880583 5.078215 6.928434 6.007025 43 H 2.136654 7.001140 3.766532 6.552696 4.548755 44 H 2.962487 5.170836 2.560205 3.553540 2.464168 45 H 4.145770 4.703571 3.728381 2.414628 3.244576 46 H 4.338635 7.415834 6.381765 2.595045 3.061112 47 H 4.487499 8.574361 6.704310 3.872746 2.512671 48 H 3.169781 7.587168 5.748523 3.686655 2.477273 36 37 38 39 40 36 H 0.000000 37 H 2.232426 0.000000 38 H 4.673131 2.455970 0.000000 39 H 6.325318 4.958680 4.304838 0.000000 40 H 4.796642 4.300506 4.958238 2.472935 0.000000 41 H 8.240620 8.930232 10.239914 7.440451 5.493073 42 H 11.039502 12.289103 13.998067 11.664973 9.537685 43 H 9.618534 11.151436 13.138284 11.560641 9.228608 44 H 5.561988 6.822037 8.795507 8.041204 5.807348 45 H 4.831341 5.590079 7.306821 6.367853 4.283698 46 H 5.850891 6.834388 8.406433 6.368852 4.053429 47 H 5.452769 6.920176 8.816293 7.554024 5.194250 48 H 6.739221 8.086102 9.891630 8.070650 5.696886 41 42 43 44 45 41 H 0.000000 42 H 4.290866 0.000000 43 H 4.955496 2.523135 0.000000 44 H 4.627814 6.211332 4.702609 0.000000 45 H 4.470815 7.181940 6.132700 1.771566 0.000000 46 H 3.475208 6.491598 6.183162 4.678179 4.363461 47 H 4.834229 6.899196 6.074453 4.791744 4.919192 48 H 3.440024 5.179202 4.689700 4.427540 4.787657 46 47 48 46 H 0.000000 47 H 1.773243 0.000000 48 H 1.771803 1.770518 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): 0.2419190 0.0696877 0.0645811 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 3124.6907675575 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-28393.chk" B after Tr= -0.000002 -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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1447. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 3432 3357. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1447. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2231 205. Error on total polarization charges = 0.00904 SCF Done: E(RM06L) = -1795.28692322 A.U. after 3 cycles NFock= 3 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 0.000000655 -0.000000002 0.000001664 2 9 -0.000001161 0.000000337 0.000001391 3 9 -0.000002860 0.000000438 -0.000000994 4 8 -0.000000514 0.000000068 -0.000000451 5 7 -0.000000114 -0.000000047 -0.000000054 6 7 0.000000030 -0.000000064 -0.000000879 7 7 -0.000000445 0.000000027 -0.000000529 8 7 0.000000543 -0.000000107 0.000000311 9 7 0.000003276 -0.000000820 -0.000002119 10 6 -0.000000181 -0.000000045 -0.000001042 11 6 -0.000000489 0.000000084 -0.000000012 12 6 -0.000000036 0.000000069 0.000000291 13 6 -0.000000612 0.000000131 0.000000201 14 6 -0.000000547 0.000000208 0.000000774 15 6 -0.000001104 0.000000265 0.000000714 16 6 0.000000113 0.000000076 0.000000848 17 6 0.000001331 -0.000000120 0.000001195 18 6 0.000001133 -0.000000147 0.000000451 19 6 0.000002755 -0.000000587 -0.000001839 20 6 0.000001631 -0.000000315 -0.000000070 21 6 0.000002346 -0.000000449 0.000000110 22 6 0.000002855 -0.000000603 -0.000000482 23 6 0.000002504 -0.000000592 -0.000001114 24 6 0.000001747 -0.000000465 -0.000001183 25 6 0.000001386 -0.000000346 -0.000000744 26 6 -0.000001409 0.000000301 0.000000236 27 6 -0.000001755 0.000000280 -0.000000414 28 6 -0.000002446 0.000000434 -0.000000446 29 6 -0.000002711 0.000000527 0.000000190 30 6 -0.000002222 0.000000472 0.000000756 31 6 -0.000001598 0.000000371 0.000000738 32 1 -0.000000121 -0.000000126 -0.000001594 33 1 -0.000000662 0.000000178 0.000000553 34 1 -0.000000080 -0.000000052 -0.000000406 35 1 -0.000000683 0.000000256 0.000001324 36 1 0.000001808 -0.000000195 0.000001475 37 1 0.000002542 -0.000000413 0.000000607 38 1 0.000003292 -0.000000637 -0.000000359 39 1 0.000001525 -0.000000449 -0.000001834 40 1 0.000000800 -0.000000231 -0.000000893 41 1 -0.000001611 0.000000214 -0.000000862 42 1 -0.000003203 0.000000607 0.000000144 43 1 -0.000002410 0.000000559 0.000001236 44 1 -0.000000060 0.000000089 0.000000868 45 1 0.000000481 -0.000000067 0.000000214 46 1 -0.000001024 0.000000209 0.000000190 47 1 -0.000001054 0.000000301 0.000001126 48 1 -0.000001640 0.000000379 0.000000711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003292 RMS 0.000001127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000022 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 9 10 11 12 15 13 18 17 19 20 21 22 23 24 25 26 27 28 29 30 31 41 Trust test= 0.00D+00 RLast= 7.88D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 0 -1 -1 0 -1 -1 -1 1 1 1 1 1 1 1 0 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00170 0.00284 0.00318 0.00354 0.00567 Eigenvalues --- 0.00781 0.00894 0.01017 0.01345 0.01624 Eigenvalues --- 0.01653 0.01824 0.01896 0.02011 0.02048 Eigenvalues --- 0.02091 0.02121 0.02131 0.02174 0.02183 Eigenvalues --- 0.02189 0.02206 0.02213 0.02218 0.02230 Eigenvalues --- 0.02241 0.02255 0.02258 0.02262 0.02407 Eigenvalues --- 0.02462 0.02644 0.03443 0.03923 0.04536 Eigenvalues --- 0.04787 0.05078 0.05305 0.05557 0.05591 Eigenvalues --- 0.05626 0.05900 0.06304 0.06976 0.07086 Eigenvalues --- 0.07658 0.08380 0.09135 0.09366 0.12573 Eigenvalues --- 0.14934 0.15148 0.15604 0.15885 0.15994 Eigenvalues --- 0.15997 0.16002 0.16004 0.16008 0.16009 Eigenvalues --- 0.16027 0.16111 0.16131 0.16555 0.16784 Eigenvalues --- 0.18965 0.19957 0.20582 0.21637 0.22035 Eigenvalues --- 0.22074 0.22853 0.23041 0.23594 0.23719 Eigenvalues --- 0.24316 0.24474 0.24769 0.24965 0.25004 Eigenvalues --- 0.25018 0.25511 0.25668 0.26299 0.26501 Eigenvalues --- 0.28646 0.29551 0.30374 0.30806 0.31972 Eigenvalues --- 0.33611 0.33987 0.34376 0.34495 0.34559 Eigenvalues --- 0.34741 0.34845 0.35059 0.35299 0.35397 Eigenvalues --- 0.35426 0.35441 0.35462 0.35486 0.35534 Eigenvalues --- 0.35723 0.35952 0.36301 0.37254 0.38622 Eigenvalues --- 0.39115 0.40505 0.41494 0.42197 0.42322 Eigenvalues --- 0.43155 0.44256 0.45148 0.45227 0.45810 Eigenvalues --- 0.46553 0.46833 0.46964 0.47306 0.47634 Eigenvalues --- 0.47941 0.49194 0.49442 0.49949 0.50505 Eigenvalues --- 0.51891 0.53227 0.53625 0.54609 0.58466 Eigenvalues --- 0.62533 0.66098 1.22444 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-3.54231537D-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= 1.69697304D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000127 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 3.29343 -0.00000 0.00000 0.00000 0.00000 3.29343 R2 3.23630 -0.00000 0.00000 -0.00000 -0.00000 3.23630 R3 2.57181 0.00000 0.00000 0.00000 0.00000 2.57181 R4 2.54646 -0.00000 0.00000 -0.00000 -0.00000 2.54646 R5 2.66427 0.00000 0.00000 0.00000 0.00000 2.66427 R6 1.84036 0.00000 0.00000 0.00000 0.00000 1.84036 R7 2.56758 -0.00000 0.00000 -0.00000 -0.00000 2.56758 R8 2.55043 0.00000 0.00000 0.00000 0.00000 2.55043 R9 2.73185 -0.00000 0.00000 -0.00000 -0.00000 2.73185 R10 2.50712 -0.00000 0.00000 -0.00000 -0.00000 2.50712 R11 2.56879 -0.00000 0.00000 -0.00000 -0.00000 2.56879 R12 2.49973 0.00000 0.00000 0.00000 0.00000 2.49973 R13 2.47006 0.00000 0.00000 0.00000 0.00000 2.47006 R14 2.60583 -0.00000 0.00000 -0.00000 -0.00000 2.60583 R15 2.20941 0.00000 0.00000 0.00000 0.00000 2.20941 R16 2.04362 -0.00000 0.00000 -0.00000 -0.00000 2.04362 R17 2.04442 0.00000 0.00000 0.00000 0.00000 2.04442 R18 2.93204 -0.00000 0.00000 -0.00000 -0.00000 2.93204 R19 2.06360 0.00000 0.00000 0.00000 0.00000 2.06360 R20 2.06472 -0.00000 0.00000 -0.00000 -0.00000 2.06472 R21 2.95525 0.00000 0.00000 0.00000 0.00000 2.95525 R22 2.87129 -0.00000 0.00000 -0.00000 -0.00000 2.87129 R23 2.88752 -0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83504 0.00000 0.00000 0.00000 0.00000 2.83504 R25 2.06842 0.00000 0.00000 0.00000 0.00000 2.06842 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06415 0.00000 0.00000 -0.00000 -0.00000 2.06415 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59904 0.00000 0.00000 -0.00000 -0.00000 2.59904 R30 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R31 2.76600 0.00000 0.00000 0.00000 0.00000 2.76600 R32 2.69083 -0.00000 0.00000 -0.00000 -0.00000 2.69082 R33 2.65355 0.00000 0.00000 0.00000 0.00000 2.65355 R34 2.65227 -0.00000 0.00000 0.00000 0.00000 2.65227 R35 2.61434 -0.00000 0.00000 -0.00000 -0.00000 2.61434 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65405 -0.00000 0.00000 -0.00000 -0.00000 2.65405 R38 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R39 2.65152 -0.00000 0.00000 -0.00000 -0.00000 2.65152 R40 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R41 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R42 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R43 2.63747 0.00000 0.00000 0.00000 0.00000 2.63747 R44 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R45 2.62044 0.00000 0.00000 0.00000 0.00000 2.62044 R46 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 R47 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R48 2.62837 -0.00000 0.00000 -0.00000 -0.00000 2.62837 R49 2.04796 -0.00000 0.00000 -0.00000 -0.00000 2.04796 R50 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R51 2.04843 -0.00000 0.00000 -0.00000 -0.00000 2.04843 A1 1.55976 0.00000 0.00000 0.00000 0.00000 1.55976 A2 1.85545 0.00000 0.00000 0.00000 0.00000 1.85545 A3 1.91534 -0.00000 0.00000 -0.00000 -0.00000 1.91534 A4 2.12237 0.00000 0.00000 0.00000 0.00000 2.12237 A5 2.23922 -0.00000 0.00000 -0.00000 -0.00000 2.23922 A6 1.77466 0.00000 0.00000 0.00000 0.00000 1.77466 A7 1.77889 0.00000 0.00000 0.00000 0.00000 1.77889 A8 1.95430 -0.00000 0.00000 -0.00000 -0.00000 1.95430 A9 2.02333 -0.00000 0.00000 -0.00000 -0.00000 2.02333 A10 2.11342 0.00000 0.00000 -0.00000 -0.00000 2.11342 A11 2.14639 0.00000 0.00000 0.00000 0.00000 2.14639 A12 1.93249 -0.00000 0.00000 -0.00000 -0.00000 1.93249 A13 2.13570 0.00000 0.00000 -0.00000 -0.00000 2.13570 A14 2.21485 0.00000 0.00000 0.00000 0.00000 2.21485 A15 1.96968 0.00000 0.00000 0.00000 0.00000 1.96968 A16 1.87661 0.00000 0.00000 0.00000 0.00000 1.87661 A17 1.88667 -0.00000 0.00000 -0.00000 -0.00000 1.88667 A18 1.93263 -0.00000 0.00000 -0.00000 -0.00000 1.93263 A19 1.90470 0.00000 0.00000 -0.00000 -0.00000 1.90470 A20 1.89148 0.00000 0.00000 0.00000 0.00000 1.89148 A21 1.91701 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000007 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-2.704705D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889674 8.119406 6.736368 2 9 0 -1.800403 10.944558 2.998098 3 9 0 2.388506 9.343132 -0.059905 4 8 0 1.183678 8.321243 4.464980 5 7 0 1.090543 11.287194 4.951609 6 7 0 2.380328 11.054773 5.310098 7 7 0 2.211472 12.976310 4.100032 8 7 0 -0.463714 7.306566 6.529693 9 7 0 3.547364 3.961500 12.095934 10 6 0 2.999984 12.099132 4.775774 11 6 0 1.016204 12.424399 4.228601 12 6 0 0.045005 10.325131 5.218333 13 6 0 0.055820 9.132674 4.225716 14 6 0 -1.258605 8.305598 4.409739 15 6 0 -1.273267 7.081875 3.494808 16 6 0 -1.412805 7.884441 5.841367 17 6 0 -2.155792 7.391281 8.101711 18 6 0 -0.861303 7.022424 7.819143 19 6 0 2.796129 4.484017 11.368212 20 6 0 0.074055 6.373918 8.739456 21 6 0 -0.235424 6.215456 10.099928 22 6 0 0.650157 5.596687 10.964109 23 6 0 1.880378 5.120061 10.482545 24 6 0 2.202558 5.275750 9.125815 25 6 0 1.307171 5.895386 8.270083 26 6 0 0.169786 9.633871 2.795873 27 6 0 1.242635 9.248763 1.990500 28 6 0 1.342337 9.732674 0.694829 29 6 0 0.408849 10.600436 0.148576 30 6 0 -0.661893 10.997114 0.942733 31 6 0 -0.758881 10.511882 2.236393 32 1 0 4.067036 12.233459 4.889196 33 1 0 0.080187 12.804400 3.841431 34 1 0 1.025747 7.877945 5.317612 35 1 0 -2.100002 8.956512 4.152017 36 1 0 -2.712276 7.262738 9.018869 37 1 0 -1.175975 6.589502 10.492050 38 1 0 0.401742 5.481733 12.013709 39 1 0 3.152315 4.907919 8.752312 40 1 0 1.554403 6.010294 7.220368 41 1 0 1.994363 8.576084 2.383322 42 1 0 0.522283 10.957523 -0.868334 43 1 0 -1.417956 11.680537 0.573517 44 1 0 -0.908600 10.855467 5.175075 45 1 0 0.182927 9.946825 6.234031 46 1 0 -0.411533 6.443132 3.702126 47 1 0 -2.183084 6.496686 3.646177 48 1 0 -1.232134 7.384600 2.445329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810681 0.000000 3 F 8.691721 5.427974 0.000000 4 O 4.668205 4.235359 4.792750 0.000000 5 N 5.390953 3.505877 5.529861 3.007050 0.000000 6 N 6.198673 4.778703 5.636197 3.101352 1.358705 7 N 7.520736 4.630055 5.525974 4.781129 2.198813 8 N 2.566848 5.243462 7.463616 2.829578 4.555378 9 N 9.351395 12.654340 13.344262 9.100870 10.523457 10 C 7.373617 5.247561 5.599396 4.203333 2.082337 11 C 6.330698 3.411355 5.456071 4.113370 1.349630 12 C 3.972656 2.952738 5.857996 2.424806 1.445634 13 C 4.000752 2.869762 4.883878 1.409870 2.497905 14 C 2.847500 3.041444 5.861366 2.442958 3.834323 15 C 3.767885 3.930002 5.581922 2.917850 5.039304 16 C 1.742807 4.195084 7.169572 2.971021 4.317077 17 C 1.712575 6.228880 9.543183 5.024212 5.969923 18 C 2.547560 6.285501 8.833253 4.137547 5.497338 19 C 8.185255 11.529333 12.424935 8.060950 9.506053 20 C 3.980300 7.574136 9.570876 4.826436 6.286598 21 C 4.688668 8.674651 10.949410 6.180683 7.347511 22 C 6.063688 9.902641 11.772281 7.067286 8.290113 23 C 6.766338 10.172997 11.368192 6.851573 8.321577 24 C 6.302910 9.257861 10.047668 5.660082 7.402570 25 C 4.991199 7.933788 9.079920 4.514294 6.334888 26 C 5.213578 2.374961 3.628046 2.353059 2.868531 27 C 6.393332 3.626439 2.350763 2.643259 3.598125 28 C 7.550678 4.080505 1.347530 4.028814 4.538734 29 C 7.773980 3.622015 2.354425 4.942310 4.899538 30 C 6.841813 2.350211 3.611907 4.792978 4.384776 31 C 5.523947 1.360945 4.067555 3.679543 3.375482 32 H 8.290555 6.297965 5.972022 4.878437 3.123912 33 H 6.256988 2.776120 5.703432 4.658884 2.134298 34 H 4.171533 4.771937 5.737733 0.973878 3.429452 35 H 2.828992 2.318106 6.167371 3.359177 4.031254 36 H 2.444415 7.115968 10.619330 6.085787 6.870247 37 H 4.402559 8.689980 11.473089 6.700184 7.609330 38 H 6.755818 10.769083 12.830814 8.102935 9.167938 39 H 7.133254 9.699556 9.894932 5.823016 7.706581 40 H 4.942917 7.309531 8.050212 3.615257 5.762648 41 H 6.558306 4.515293 2.590959 2.248433 3.842279 42 H 8.804990 4.510469 2.596652 5.985954 5.856905 43 H 7.268310 2.562523 4.511523 5.761670 5.061124 44 H 3.721333 2.354247 6.368916 3.362166 2.057401 45 H 3.610080 3.924325 6.696466 2.602607 2.065179 46 H 4.261186 4.763135 5.513901 2.579525 5.223254 47 H 3.561147 4.511099 6.537334 3.915934 5.947248 48 H 4.658368 3.647161 4.818826 3.285185 5.187148 6 7 8 9 10 6 N 0.000000 7 N 2.277076 0.000000 8 N 4.860560 6.723531 0.000000 9 N 9.885548 12.123772 7.632905 0.000000 10 C 1.326711 1.359346 6.167830 10.959262 0.000000 11 C 2.215028 1.322801 5.803223 11.828878 2.083407 12 C 2.448374 3.601795 3.330194 10.003185 3.474887 13 C 3.205260 4.408647 2.985447 10.043518 4.215512 14 C 4.648704 5.826912 2.474697 10.052170 5.714934 15 C 5.694555 6.874159 3.149031 10.341886 6.713749 16 C 4.972033 6.488048 1.307098 8.894512 6.194500 17 C 6.464570 8.141190 2.311179 7.761649 7.733547 18 C 5.750072 7.663061 1.378947 6.862692 7.067150 19 C 8.946981 11.193182 6.481097 1.169169 10.074313 20 C 6.244181 8.347717 2.458064 5.399035 7.553139 21 C 7.294082 9.364572 3.740216 4.834650 8.569255 22 C 8.046865 10.198632 4.881438 3.514068 9.278953 23 C 7.888281 10.127525 5.089265 2.593092 9.084503 24 C 6.927366 9.195499 4.239465 3.515304 8.131254 25 C 6.044208 8.267199 2.855945 4.836890 7.318626 26 C 3.636865 4.128100 4.445118 11.405040 4.243530 27 C 3.946613 4.391284 5.223795 11.635580 4.355529 28 C 4.911831 4.782465 6.572173 12.967412 5.000203 29 C 5.543868 4.950579 7.233920 14.023734 5.510993 30 C 5.322810 4.705526 6.698771 13.842384 5.414425 31 C 4.426853 4.285971 5.365967 12.596102 4.805922 32 H 2.100344 2.148889 6.891531 10.983280 1.081438 33 H 3.241732 2.153788 6.144002 12.583919 3.145729 34 H 3.453576 5.374176 2.003523 8.224521 4.691442 35 H 5.081065 5.894938 3.324621 10.952110 6.022873 36 H 7.353171 9.004619 3.354691 7.716838 8.603748 37 H 7.709641 9.650078 4.089226 5.638153 8.970534 38 H 8.939350 11.048534 5.844096 3.494682 10.145370 39 H 7.087214 9.360973 4.875367 3.497368 8.218856 40 H 5.456927 7.661176 2.496026 5.651601 6.718608 41 H 3.854723 4.728236 4.984597 10.864669 4.375725 42 H 6.452504 5.622589 8.308578 15.038872 6.268830 43 H 6.103585 5.223800 7.451056 14.731057 6.111660 44 H 3.297727 3.922824 3.824606 10.736884 4.121065 45 H 2.628645 4.224539 2.734324 9.028038 3.833373 46 H 5.625593 7.051305 2.956920 9.606632 6.691899 47 H 6.661045 7.842425 3.453521 10.519677 7.715413 48 H 5.892958 6.772273 4.156752 11.300239 6.750453 11 12 13 14 15 11 C 0.000000 12 C 2.515894 0.000000 13 C 3.428965 1.551567 0.000000 14 C 4.708725 2.536087 1.563851 0.000000 15 C 5.858558 3.902191 2.550779 1.528009 0.000000 16 C 5.395584 2.910387 2.515010 1.500237 2.483934 17 C 7.098931 4.665281 4.790304 3.907887 4.700866 18 C 6.752656 4.300405 4.266965 3.664481 4.344321 19 C 10.825519 8.916743 8.951791 8.914354 9.235765 20 C 7.605510 5.292564 5.290077 4.924817 5.461027 21 C 8.636552 6.387335 6.565162 6.147670 6.742064 22 C 9.597850 7.465811 7.632980 7.344477 7.854668 23 C 9.654635 7.627141 7.653626 7.541873 7.913449 24 C 8.746046 6.739414 6.595098 6.587944 6.859424 25 C 7.684156 5.525295 5.329430 5.224423 5.556049 26 C 3.249028 2.522246 1.519420 2.531634 3.013900 27 C 3.891662 3.607187 2.533416 3.605341 3.645286 28 C 4.454132 4.743012 3.805560 4.754156 4.659184 29 C 4.510247 5.090247 4.347646 5.119003 5.138779 30 C 3.956018 4.385433 3.843075 4.429497 4.713380 31 C 3.282917 3.094039 2.554087 3.137012 3.689600 32 H 3.127367 4.463943 5.113211 6.634789 7.549966 33 H 1.081863 2.836172 3.691862 4.728061 5.890610 34 H 4.675070 2.638263 1.925445 2.495072 3.040035 35 H 4.662923 2.758841 2.164263 1.094559 2.151669 36 H 7.968123 5.605794 5.842374 4.944168 5.711280 37 H 8.836429 6.577067 6.874008 6.320311 7.015219 38 H 10.449215 8.352419 8.608244 8.279573 8.828238 39 H 9.029086 7.175693 6.922926 7.061046 7.207857 40 H 7.097963 4.990415 4.578531 4.591412 4.798312 41 H 4.378514 3.859592 2.731695 3.842047 3.761046 42 H 5.326765 6.138015 5.431114 6.169466 6.105870 43 H 4.453999 5.054869 4.690648 5.111967 5.450006 44 H 2.657486 1.092012 2.190755 2.685158 4.146840 45 H 3.294613 1.092602 2.170789 2.845994 4.222770 46 H 6.171804 4.192521 2.779605 2.164955 1.092502 47 H 6.761098 4.700324 3.506706 2.170219 1.092303 48 H 5.799539 4.238792 2.807911 2.169757 1.093041 16 17 18 19 20 16 C 0.000000 17 C 2.429895 0.000000 18 C 2.226842 1.375355 0.000000 19 C 7.734599 6.606341 5.693524 0.000000 20 C 3.590453 2.532581 1.463704 4.229867 0.000000 21 C 4.723037 3.010523 2.498980 3.714397 1.404199 22 C 5.977634 4.391724 3.769357 2.450823 2.425915 23 C 6.326720 5.207445 4.269603 1.423923 2.805944 24 C 5.537483 4.951714 3.761051 2.451023 2.426061 25 C 4.153706 3.775999 2.485124 3.715825 1.403523 26 C 3.852289 6.212039 5.754654 10.339423 6.779574 27 C 4.872568 7.235085 6.584544 10.632856 7.428238 28 C 6.123204 8.519444 7.934566 11.982613 8.809415 29 C 6.565282 8.951448 8.558800 12.999613 9.580123 30 C 5.852283 8.153817 7.944994 12.769845 9.094198 31 C 4.508537 6.789070 6.584369 11.504928 7.752829 32 H 7.060400 8.514137 7.747775 10.180703 8.068620 33 H 5.516772 7.242337 7.080950 11.543723 8.083427 34 H 2.494173 4.255612 3.248158 7.159802 3.857049 35 H 2.115534 4.248899 4.326995 9.800449 5.695693 36 H 3.488790 1.080452 2.218827 6.601760 2.937978 37 H 4.833405 2.704924 2.725963 4.580212 2.163479 38 H 6.867560 5.048869 4.643640 2.673050 3.409414 39 H 6.178478 5.896301 4.631529 2.673854 3.409545 40 H 3.770728 4.055790 2.686740 4.590863 2.152041 41 H 4.903595 7.164322 6.333786 9.905357 6.995538 42 H 7.629449 10.017578 9.636990 14.028888 10.654575 43 H 6.493121 8.695736 8.631743 13.640889 9.852353 44 H 3.086287 4.703325 4.656775 9.626803 5.809880 45 H 2.637039 3.935561 3.486420 7.939202 4.365166 46 H 2.766997 4.826777 4.181830 8.537922 5.061154 47 H 2.708884 4.544538 4.408758 9.406021 5.572364 48 H 3.437377 5.731304 5.398756 10.210687 6.507199 21 22 23 24 25 21 C 0.000000 22 C 1.383451 0.000000 23 C 2.413070 1.404465 0.000000 24 C 2.788495 2.427402 1.403124 0.000000 25 C 2.414618 2.789026 2.413438 1.384898 0.000000 26 C 8.074588 9.124127 9.076648 7.949436 6.725837 27 C 8.783419 9.706408 9.464023 8.223077 7.119162 28 C 10.164450 11.092503 10.833516 9.575263 8.491790 29 C 10.893694 11.919375 11.789438 10.590585 9.428858 30 C 10.339263 11.459235 11.489600 10.387584 9.143025 31 C 8.975994 10.115214 10.199826 9.146110 7.873121 32 H 9.048716 9.624260 9.309537 8.356730 7.695351 33 H 9.092996 10.149312 10.314754 9.439796 8.297766 34 H 5.217755 6.101486 5.917166 4.760117 3.567468 35 H 6.809383 8.078144 8.404605 7.536491 6.159367 36 H 2.898324 4.226777 5.275025 5.302373 4.311182 37 H 1.085498 2.131497 3.391260 3.873891 3.403667 38 H 2.146366 1.084704 2.159082 3.409590 3.873712 39 H 3.873306 3.409875 2.157901 1.084823 2.147601 40 H 3.396681 3.873543 3.397143 2.142519 1.084541 41 H 8.372009 9.182244 8.806504 7.509777 6.504793 42 H 11.973475 12.990828 12.835998 11.618471 10.476256 43 H 11.046176 12.216986 12.333195 11.281455 10.006569 44 H 6.799783 7.974798 8.297140 7.511384 6.252290 45 H 5.389184 6.443264 6.650479 5.853227 4.671573 46 H 6.404274 7.387832 7.278562 6.132916 4.911233 47 H 6.747101 7.898695 8.071106 7.123972 5.824427 48 H 7.807254 8.905575 8.911382 7.802131 6.526377 26 27 28 29 30 26 C 0.000000 27 C 1.395687 0.000000 28 C 2.408116 1.386677 0.000000 29 C 2.828354 2.432058 1.386652 0.000000 30 C 2.446273 2.789583 2.382688 1.390873 0.000000 31 C 1.395114 2.379496 2.720055 2.393829 1.385067 32 H 5.131123 5.028726 5.592014 6.206656 6.282188 33 H 3.339682 4.173702 4.574891 4.313080 3.495628 34 H 3.189845 3.604977 4.991029 5.874645 5.631776 35 H 2.729446 3.991340 4.940068 5.002436 4.065921 36 H 7.256323 8.305636 9.582803 9.978164 9.130915 37 H 8.385129 9.230260 10.592779 11.206548 10.529994 38 H 10.112494 10.740686 12.127335 12.922173 12.414397 39 H 8.167573 8.259049 9.564376 10.675000 10.612068 40 H 5.884184 6.159253 7.515566 8.508345 8.317994 41 H 2.148998 1.082543 2.147986 3.406750 3.871999 42 H 3.911870 3.407594 2.148539 1.083736 2.164210 43 H 3.413010 3.872998 3.380548 2.164350 1.083983 44 H 2.883716 4.165433 5.138092 5.202539 4.241892 45 H 3.452396 4.429202 5.663289 6.124623 5.460280 46 H 3.367498 3.679335 4.789674 5.530273 5.330636 47 H 4.012598 4.695823 5.622336 5.982650 5.465938 48 H 2.673477 3.131526 3.899436 4.278960 3.953887 31 32 33 34 35 31 C 0.000000 32 H 5.769807 0.000000 33 H 2.921613 4.161580 0.000000 34 H 4.429044 5.329492 5.229068 0.000000 35 H 2.808451 7.022406 4.433502 3.506027 0.000000 36 H 7.770114 9.365967 8.081691 5.296281 5.189412 37 H 9.149585 9.525513 9.188778 5.769096 6.830270 38 H 11.056462 10.477541 10.977749 7.139252 8.952040 39 H 9.442407 8.332101 9.793320 5.014031 8.070976 40 H 7.103209 7.104609 7.729838 2.718102 5.607999 41 H 3.368865 4.894055 4.865060 3.167913 4.476252 42 H 3.388112 6.880584 5.078217 6.928434 6.007025 43 H 2.136654 7.001139 3.766533 6.552696 4.548754 44 H 2.962486 5.170836 2.560205 3.553541 2.464167 45 H 4.145769 4.703571 3.728381 2.414629 3.244575 46 H 4.338635 7.415835 6.381765 2.595045 3.061112 47 H 4.487499 8.574361 6.704310 3.872747 2.512671 48 H 3.169781 7.587168 5.748523 3.686655 2.477273 36 37 38 39 40 36 H 0.000000 37 H 2.232427 0.000000 38 H 4.673131 2.455970 0.000000 39 H 6.325318 4.958680 4.304837 0.000000 40 H 4.796642 4.300506 4.958238 2.472935 0.000000 41 H 8.240620 8.930231 10.239912 7.440451 5.493073 42 H 11.039501 12.289101 13.998065 11.664973 9.537685 43 H 9.618534 11.151435 13.138283 11.560640 9.228608 44 H 5.561987 6.822036 8.795506 8.041205 5.807349 45 H 4.831340 5.590077 7.306819 6.367855 4.283700 46 H 5.850892 6.834389 8.406433 6.368851 4.053428 47 H 5.452770 6.920178 8.816294 7.554023 5.194249 48 H 6.739221 8.086103 9.891630 8.070649 5.696885 41 42 43 44 45 41 H 0.000000 42 H 4.290866 0.000000 43 H 4.955496 2.523135 0.000000 44 H 4.627815 6.211331 4.702608 0.000000 45 H 4.470815 7.181939 6.132699 1.771567 0.000000 46 H 3.475207 6.491598 6.183162 4.678179 4.363461 47 H 4.834228 6.899195 6.074452 4.791744 4.919192 48 H 3.440023 5.179200 4.689699 4.427539 4.787657 46 47 48 46 H 0.000000 47 H 1.773243 0.000000 48 H 1.771804 1.770518 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): 0.2419190 0.0696878 0.0645811 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 3124.6908409697 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-28393.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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2725. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 892 636. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 607. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2777 2662. Error on total polarization charges = 0.00904 SCF Done: E(RM06L) = -1795.28692322 A.U. after 1 cycles NFock= 1 Conv=0.83D-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 0.000000603 0.000000064 0.000001695 2 9 -0.000001166 0.000000330 0.000001331 3 9 -0.000002806 0.000000415 -0.000001021 4 8 -0.000000547 0.000000064 -0.000000488 5 7 0.000000001 -0.000000354 0.000000088 6 7 -0.000000216 0.000000027 -0.000000910 7 7 -0.000000103 0.000000056 -0.000000494 8 7 0.000000652 -0.000000164 0.000000512 9 7 0.000003148 -0.000000722 -0.000002250 10 6 -0.000000310 0.000000062 -0.000001162 11 6 -0.000000501 0.000000058 0.000000048 12 6 0.000000075 0.000000129 0.000000307 13 6 -0.000000551 0.000000131 0.000000269 14 6 -0.000000524 0.000000177 0.000000667 15 6 -0.000001111 0.000000268 0.000000693 16 6 0.000000070 0.000000069 0.000000895 17 6 0.000001284 -0.000000128 0.000001161 18 6 0.000001201 -0.000000134 0.000000324 19 6 0.000003213 -0.000000925 -0.000001377 20 6 0.000001632 -0.000000303 -0.000000127 21 6 0.000002265 -0.000000407 0.000000101 22 6 0.000002715 -0.000000551 -0.000000407 23 6 0.000002369 -0.000000482 -0.000001292 24 6 0.000001757 -0.000000427 -0.000001370 25 6 0.000001378 -0.000000331 -0.000000794 26 6 -0.000001548 0.000000320 0.000000322 27 6 -0.000001689 0.000000209 -0.000000364 28 6 -0.000002453 0.000000499 -0.000000582 29 6 -0.000002867 0.000000597 0.000000245 30 6 -0.000002163 0.000000420 0.000000797 31 6 -0.000001607 0.000000471 0.000000593 32 1 -0.000000146 -0.000000136 -0.000001600 33 1 -0.000000773 0.000000226 0.000000493 34 1 -0.000000145 -0.000000008 -0.000000434 35 1 -0.000000682 0.000000260 0.000001327 36 1 0.000001798 -0.000000203 0.000001488 37 1 0.000002531 -0.000000416 0.000000605 38 1 0.000003289 -0.000000652 -0.000000301 39 1 0.000001571 -0.000000467 -0.000001830 40 1 0.000000793 -0.000000230 -0.000000872 41 1 -0.000001565 0.000000178 -0.000000838 42 1 -0.000003188 0.000000592 0.000000161 43 1 -0.000002373 0.000000530 0.000001247 44 1 -0.000000053 0.000000094 0.000000888 45 1 0.000000456 -0.000000083 0.000000222 46 1 -0.000001004 0.000000202 0.000000200 47 1 -0.000001065 0.000000294 0.000001129 48 1 -0.000001641 0.000000378 0.000000704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003289 RMS 0.000001130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000309 RMS 0.000000052 Search for a local minimum. Step number 42 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 9 10 11 12 15 13 18 17 19 20 21 22 23 24 25 26 27 28 29 30 31 42 Trust test= 0.00D+00 RLast= 4.71D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 0 -1 -1 0 -1 -1 -1 1 1 1 1 1 1 1 0 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00169 0.00295 0.00315 0.00357 0.00570 Eigenvalues --- 0.00782 0.00895 0.01016 0.01344 0.01624 Eigenvalues --- 0.01652 0.01825 0.01897 0.02011 0.02048 Eigenvalues --- 0.02090 0.02121 0.02131 0.02174 0.02184 Eigenvalues --- 0.02189 0.02205 0.02213 0.02218 0.02230 Eigenvalues --- 0.02241 0.02255 0.02258 0.02263 0.02405 Eigenvalues --- 0.02463 0.02644 0.03442 0.03937 0.04539 Eigenvalues --- 0.04787 0.05082 0.05287 0.05557 0.05583 Eigenvalues --- 0.05626 0.05899 0.06310 0.06963 0.07074 Eigenvalues --- 0.07658 0.08380 0.09143 0.09364 0.12571 Eigenvalues --- 0.14909 0.15145 0.15592 0.15885 0.15994 Eigenvalues --- 0.15997 0.16002 0.16004 0.16009 0.16010 Eigenvalues --- 0.16027 0.16108 0.16132 0.16560 0.16777 Eigenvalues --- 0.18960 0.19956 0.20587 0.21636 0.22033 Eigenvalues --- 0.22067 0.22853 0.23051 0.23603 0.23721 Eigenvalues --- 0.24321 0.24472 0.24772 0.24965 0.25005 Eigenvalues --- 0.25019 0.25505 0.25673 0.26303 0.26513 Eigenvalues --- 0.28662 0.29553 0.30367 0.30856 0.31797 Eigenvalues --- 0.33601 0.33990 0.34376 0.34496 0.34560 Eigenvalues --- 0.34737 0.34845 0.35049 0.35299 0.35398 Eigenvalues --- 0.35423 0.35438 0.35467 0.35489 0.35532 Eigenvalues --- 0.35730 0.35951 0.36310 0.37218 0.38663 Eigenvalues --- 0.39129 0.40385 0.41504 0.42259 0.42298 Eigenvalues --- 0.43292 0.44234 0.45147 0.45220 0.45835 Eigenvalues --- 0.46561 0.46837 0.46959 0.47299 0.47624 Eigenvalues --- 0.47935 0.49094 0.49458 0.49904 0.50682 Eigenvalues --- 0.52078 0.53197 0.53623 0.54606 0.58440 Eigenvalues --- 0.62755 0.66072 1.22445 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-1.56682460D-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= 1.69435433D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000651 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 3.29343 0.00000 0.00000 0.00000 0.00000 3.29343 R2 3.23630 -0.00000 0.00000 -0.00000 -0.00000 3.23630 R3 2.57181 -0.00000 0.00000 -0.00000 -0.00000 2.57181 R4 2.54646 0.00000 0.00000 0.00000 0.00000 2.54646 R5 2.66427 -0.00000 0.00000 -0.00000 -0.00000 2.66427 R6 1.84036 -0.00000 0.00000 -0.00000 -0.00000 1.84036 R7 2.56758 -0.00000 0.00000 -0.00000 -0.00000 2.56758 R8 2.55043 0.00000 0.00000 0.00000 0.00000 2.55043 R9 2.73185 -0.00000 0.00000 -0.00000 -0.00000 2.73185 R10 2.50712 0.00000 0.00000 -0.00000 -0.00000 2.50712 R11 2.56879 -0.00000 0.00000 -0.00000 -0.00000 2.56879 R12 2.49973 0.00000 0.00000 0.00000 0.00000 2.49973 R13 2.47006 0.00000 0.00000 0.00000 0.00000 2.47006 R14 2.60583 -0.00000 0.00000 -0.00000 -0.00000 2.60583 R15 2.20941 -0.00000 0.00000 -0.00000 -0.00000 2.20941 R16 2.04362 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0.00000 0.00000 0.00000 0.00000 2.61434 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65405 0.00000 0.00000 0.00000 0.00000 2.65405 R38 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R39 2.65152 0.00000 0.00000 0.00000 0.00000 2.65152 R40 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R41 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R42 2.04949 -0.00000 0.00000 -0.00000 -0.00000 2.04949 R43 2.63747 0.00000 0.00000 0.00000 0.00000 2.63747 R44 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R45 2.62044 0.00000 0.00000 0.00000 0.00000 2.62044 R46 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 R47 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R48 2.62837 -0.00000 0.00000 -0.00000 -0.00000 2.62837 R49 2.04796 -0.00000 0.00000 -0.00000 -0.00000 2.04796 R50 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R51 2.04843 -0.00000 0.00000 -0.00000 -0.00000 2.04843 A1 1.55976 -0.00000 0.00000 -0.00000 -0.00000 1.55976 A2 1.85545 -0.00000 0.00000 -0.00000 -0.00000 1.85545 A3 1.91534 -0.00000 0.00000 -0.00000 -0.00000 1.91534 A4 2.12237 0.00000 0.00000 -0.00000 -0.00000 2.12237 A5 2.23922 0.00000 0.00000 0.00000 0.00000 2.23922 A6 1.77466 0.00000 0.00000 0.00000 0.00000 1.77466 A7 1.77889 -0.00000 0.00000 -0.00000 -0.00000 1.77889 A8 1.95430 -0.00000 0.00000 -0.00000 -0.00000 1.95430 A9 2.02333 0.00000 0.00000 0.00000 0.00000 2.02333 A10 2.11342 -0.00000 0.00000 -0.00000 -0.00000 2.11342 A11 2.14639 -0.00000 0.00000 -0.00000 -0.00000 2.14639 A12 1.93249 -0.00000 0.00000 0.00000 0.00000 1.93249 A13 2.13570 0.00000 0.00000 -0.00000 -0.00000 2.13570 A14 2.21485 0.00000 0.00000 -0.00000 -0.00000 2.21485 A15 1.96968 -0.00000 0.00000 -0.00000 -0.00000 1.96968 A16 1.87661 0.00000 0.00000 0.00000 0.00000 1.87661 A17 1.88667 0.00000 0.00000 -0.00000 -0.00000 1.88667 A18 1.93263 0.00000 0.00000 0.00000 0.00000 1.93263 A19 1.90470 -0.00000 0.00000 0.00000 0.00000 1.90470 A20 1.89148 -0.00000 0.00000 -0.00000 -0.00000 1.89148 A21 1.91701 -0.00000 0.00000 0.00000 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0.00000 -0.00455 D121 3.11434 0.00000 0.00000 0.00000 0.00000 3.11434 D122 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D123 -0.02181 0.00000 0.00000 0.00000 0.00000 -0.02181 D124 -3.13714 -0.00000 0.00000 -0.00000 -0.00000 -3.13714 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.386000D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889678 8.119401 6.736367 2 9 0 -1.800406 10.944559 2.998096 3 9 0 2.388505 9.343134 -0.059906 4 8 0 1.183675 8.321242 4.464978 5 7 0 1.090546 11.287191 4.951610 6 7 0 2.380329 11.054766 5.310105 7 7 0 2.211484 12.976301 4.100033 8 7 0 -0.463714 7.306568 6.529693 9 7 0 3.547369 3.961510 12.095935 10 6 0 2.999991 12.099122 4.775780 11 6 0 1.016213 12.424395 4.228600 12 6 0 0.045004 10.325131 5.218333 13 6 0 0.055818 9.132674 4.225715 14 6 0 -1.258607 8.305599 4.409739 15 6 0 -1.273271 7.081876 3.494807 16 6 0 -1.412807 7.884441 5.841368 17 6 0 -2.155795 7.391276 8.101710 18 6 0 -0.861304 7.022423 7.819143 19 6 0 2.796133 4.484024 11.368213 20 6 0 0.074055 6.373919 8.739455 21 6 0 -0.235427 6.215450 10.099927 22 6 0 0.650155 5.596683 10.964108 23 6 0 1.880381 5.120066 10.482546 24 6 0 2.202563 5.275762 9.125816 25 6 0 1.307175 5.895395 8.270085 26 6 0 0.169783 9.633871 2.795873 27 6 0 1.242633 9.248764 1.990499 28 6 0 1.342335 9.732675 0.694829 29 6 0 0.408847 10.600437 0.148575 30 6 0 -0.661895 10.997115 0.942733 31 6 0 -0.758883 10.511882 2.236392 32 1 0 4.067042 12.233446 4.889205 33 1 0 0.080199 12.804398 3.841426 34 1 0 1.025744 7.877945 5.317611 35 1 0 -2.100005 8.956513 4.152018 36 1 0 -2.712279 7.262730 9.018867 37 1 0 -1.175982 6.589489 10.492047 38 1 0 0.401738 5.481724 12.013707 39 1 0 3.152323 4.907938 8.752315 40 1 0 1.554409 6.010309 7.220370 41 1 0 1.994361 8.576085 2.383321 42 1 0 0.522282 10.957525 -0.868334 43 1 0 -1.417958 11.680538 0.573516 44 1 0 -0.908599 10.855470 5.175073 45 1 0 0.182923 9.946825 6.234031 46 1 0 -0.411537 6.443133 3.702124 47 1 0 -2.183088 6.496688 3.646177 48 1 0 -1.232139 7.384602 2.445328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810685 0.000000 3 F 8.691723 5.427975 0.000000 4 O 4.668206 4.235360 4.792750 0.000000 5 N 5.390958 3.505883 5.529859 3.007048 0.000000 6 N 6.198674 4.778710 5.636201 3.101350 1.358705 7 N 7.520743 4.630065 5.525969 4.781124 2.198813 8 N 2.566848 5.243462 7.463616 2.829577 4.555374 9 N 9.351396 12.654341 13.344261 9.100869 10.523448 10 C 7.373620 5.247569 5.599397 4.203329 2.082337 11 C 6.330707 3.411363 5.456064 4.113366 1.349630 12 C 3.972660 2.952741 5.857995 2.424806 1.445634 13 C 4.000754 2.869763 4.883878 1.409869 2.497905 14 C 2.847500 3.041445 5.861367 2.442958 3.834323 15 C 3.767882 3.930001 5.581924 2.917850 5.039303 16 C 1.742807 4.195086 7.169573 2.971021 4.317077 17 C 1.712575 6.228883 9.543184 5.024213 5.969925 18 C 2.547560 6.285503 8.833253 4.137547 5.497337 19 C 8.185256 11.529333 12.424935 8.060950 9.506045 20 C 3.980300 7.574137 9.570876 4.826436 6.286594 21 C 4.688669 8.674654 10.949412 6.180685 7.347511 22 C 6.063689 9.902644 11.772282 7.067288 8.290112 23 C 6.766338 10.172998 11.368191 6.851573 8.321569 24 C 6.302910 9.257860 10.047665 5.660079 7.402558 25 C 4.991199 7.933787 9.079918 4.514291 6.334876 26 C 5.213580 2.374961 3.628047 2.353059 2.868532 27 C 6.393333 3.626439 2.350763 2.643259 3.598124 28 C 7.550680 4.080505 1.347530 4.028814 4.538734 29 C 7.773982 3.622015 2.354425 4.942310 4.899540 30 C 6.841816 2.350210 3.611907 4.792978 4.384780 31 C 5.523950 1.360945 4.067555 3.679543 3.375486 32 H 8.290556 6.297974 5.972025 4.878433 3.123912 33 H 6.257000 2.776127 5.703421 4.658880 2.134298 34 H 4.171534 4.771937 5.737733 0.973878 3.429448 35 H 2.828993 2.318107 6.167373 3.359177 4.031256 36 H 2.444415 7.115972 10.619331 6.085788 6.870250 37 H 4.402559 8.689985 11.473092 6.700188 7.609336 38 H 6.755818 10.769087 12.830816 8.102937 9.167939 39 H 7.133254 9.699554 9.894928 5.823012 7.706565 40 H 4.942918 7.309528 8.050209 3.615251 5.762632 41 H 6.558307 4.515293 2.590960 2.248433 3.842276 42 H 8.804992 4.510469 2.596652 5.985954 5.856907 43 H 7.268313 2.562523 4.511523 5.761670 5.061129 44 H 3.721341 2.354248 6.368913 3.362166 2.057401 45 H 3.610082 3.924326 6.696466 2.602608 2.065179 46 H 4.261184 4.763134 5.513901 2.579524 5.223252 47 H 3.561143 4.511099 6.537337 3.915933 5.947248 48 H 4.658366 3.647159 4.818829 3.285185 5.187149 6 7 8 9 10 6 N 0.000000 7 N 2.277076 0.000000 8 N 4.860553 6.723526 0.000000 9 N 9.885533 12.123758 7.632906 0.000000 10 C 1.326711 1.359345 6.167823 10.959244 0.000000 11 C 2.215027 1.322801 5.803220 11.828869 2.083406 12 C 2.448373 3.601795 3.330193 10.003182 3.474887 13 C 3.205260 4.408646 2.985447 10.043517 4.215512 14 C 4.648703 5.826912 2.474697 10.052171 5.714933 15 C 5.694555 6.874159 3.149032 10.341889 6.713748 16 C 4.972031 6.488048 1.307098 8.894512 6.194498 17 C 6.464568 8.141194 2.311178 7.761650 7.733547 18 C 5.750066 7.663059 1.378947 6.862692 7.067145 19 C 8.946967 11.193169 6.481098 1.169169 10.074296 20 C 6.244172 8.347712 2.458064 5.399035 7.553130 21 C 7.294077 9.364572 3.740217 4.834651 8.569251 22 C 8.046858 10.198629 4.881439 3.514068 9.278946 23 C 7.888268 10.127514 5.089265 2.593092 9.084488 24 C 6.927348 9.195482 4.239465 3.515305 8.131233 25 C 6.044192 8.267184 2.855945 4.836891 7.318608 26 C 3.636870 4.128101 4.445118 11.405040 4.243533 27 C 3.946616 4.391280 5.223795 11.635579 4.355530 28 C 4.911836 4.782462 6.572173 12.967411 5.000206 29 C 5.543874 4.950581 7.233921 14.023733 5.510999 30 C 5.322818 4.705532 6.698772 13.842383 5.414433 31 C 4.426860 4.285977 5.365967 12.596102 4.805930 32 H 2.100343 2.148889 6.891523 10.983257 1.081438 33 H 3.241732 2.153788 6.144002 12.583913 3.145729 34 H 3.453571 5.374170 2.003522 8.224521 4.691436 35 H 5.081065 5.894941 3.324622 10.952110 6.022875 36 H 7.353171 9.004624 3.354691 7.716839 8.603749 37 H 7.709642 9.650085 4.089227 5.638153 8.970536 38 H 8.939346 11.048533 5.844096 3.494683 10.145366 39 H 7.087192 9.360950 4.875366 3.497369 8.218830 40 H 5.456905 7.661155 2.496026 5.651602 6.718585 41 H 3.854724 4.728228 4.984597 10.864668 4.375722 42 H 6.452511 5.622591 8.308579 15.038872 6.268837 43 H 6.103593 5.223809 7.451056 14.731056 6.111670 44 H 3.297727 3.922825 3.824608 10.736884 4.121065 45 H 2.628644 4.224539 2.734321 9.028035 3.833373 46 H 5.625592 7.051302 2.956923 9.606636 6.691896 47 H 6.661044 7.842426 3.453522 10.519680 7.715412 48 H 5.892960 6.772273 4.156754 11.300242 6.750454 11 12 13 14 15 11 C 0.000000 12 C 2.515894 0.000000 13 C 3.428964 1.551567 0.000000 14 C 4.708726 2.536087 1.563851 0.000000 15 C 5.858557 3.902191 2.550779 1.528009 0.000000 16 C 5.395585 2.910388 2.515010 1.500238 2.483934 17 C 7.098936 4.665285 4.790306 3.907887 4.700865 18 C 6.752657 4.300406 4.266965 3.664482 4.344322 19 C 10.825510 8.916741 8.951790 8.914355 9.235768 20 C 7.605507 5.292564 5.290077 4.924817 5.461028 21 C 8.636555 6.387338 6.565164 6.147671 6.742064 22 C 9.597849 7.465813 7.632981 7.344478 7.854669 23 C 9.654628 7.627139 7.653626 7.541873 7.913452 24 C 8.746034 6.739408 6.595095 6.587944 6.859427 25 C 7.684145 5.525290 5.329427 5.224423 5.556053 26 C 3.249026 2.522246 1.519420 2.531634 3.013900 27 C 3.891657 3.607186 2.533416 3.605341 3.645287 28 C 4.454127 4.743012 3.805560 4.754157 4.659185 29 C 4.510246 5.090247 4.347647 5.119004 5.138780 30 C 3.956021 4.385433 3.843075 4.429498 4.713380 31 C 3.282920 3.094040 2.554087 3.137013 3.689600 32 H 3.127366 4.463942 5.113211 6.634788 7.549965 33 H 1.081863 2.836172 3.691860 4.728062 5.890609 34 H 4.675066 2.638262 1.925445 2.495071 3.040035 35 H 4.662926 2.758842 2.164263 1.094559 2.151669 36 H 7.968130 5.605798 5.842376 4.944168 5.711278 37 H 8.836437 6.577073 6.874012 6.320312 7.015218 38 H 10.449217 8.352422 8.608246 8.279574 8.828239 39 H 9.029069 7.175684 6.922922 7.061046 7.207863 40 H 7.097947 4.990406 4.578526 4.591412 4.798318 41 H 4.378506 3.859591 2.731695 3.842048 3.761048 42 H 5.326763 6.138015 5.431115 6.169467 6.105871 43 H 4.454004 5.054870 4.690648 5.111967 5.450005 44 H 2.657487 1.092012 2.190755 2.685160 4.146841 45 H 3.294613 1.092602 2.170790 2.845992 4.222769 46 H 6.171802 4.192521 2.779604 2.164954 1.092502 47 H 6.761099 4.700324 3.506706 2.170219 1.092303 48 H 5.799539 4.238792 2.807911 2.169757 1.093042 16 17 18 19 20 16 C 0.000000 17 C 2.429895 0.000000 18 C 2.226842 1.375355 0.000000 19 C 7.734600 6.606341 5.693524 0.000000 20 C 3.590453 2.532581 1.463705 4.229867 0.000000 21 C 4.723037 3.010523 2.498981 3.714397 1.404199 22 C 5.977635 4.391724 3.769357 2.450823 2.425915 23 C 6.326720 5.207446 4.269604 1.423923 2.805944 24 C 5.537483 4.951715 3.761051 2.451023 2.426061 25 C 4.153706 3.775999 2.485124 3.715826 1.403523 26 C 3.852290 6.212041 5.754654 10.339423 6.779575 27 C 4.872569 7.235086 6.584545 10.632856 7.428238 28 C 6.123205 8.519445 7.934566 11.982612 8.809415 29 C 6.565283 8.951450 8.558801 12.999612 9.580124 30 C 5.852284 8.153819 7.944996 12.769845 9.094199 31 C 4.508538 6.789072 6.584370 11.504928 7.752830 32 H 7.060397 8.514135 7.747767 10.180682 8.068608 33 H 5.516775 7.242346 7.080953 11.543719 8.083427 34 H 2.494172 4.255613 3.248158 7.159802 3.857049 35 H 2.115534 4.248899 4.326995 9.800449 5.695693 36 H 3.488790 1.080452 2.218827 6.601761 2.937979 37 H 4.833406 2.704923 2.725963 4.580212 2.163479 38 H 6.867561 5.048869 4.643640 2.673050 3.409415 39 H 6.178478 5.896301 4.631529 2.673854 3.409545 40 H 3.770728 4.055791 2.686740 4.590863 2.152041 41 H 4.903595 7.164323 6.333786 9.905356 6.995538 42 H 7.629450 10.017580 9.636991 14.028888 10.654575 43 H 6.493122 8.695739 8.631744 13.640889 9.852354 44 H 3.086290 4.703333 4.656779 9.626803 5.809882 45 H 2.637038 3.935563 3.486419 7.939199 4.365165 46 H 2.766997 4.826776 4.181831 8.537926 5.061156 47 H 2.708884 4.544535 4.408758 9.406024 5.572365 48 H 3.437377 5.731303 5.398756 10.210691 6.507201 21 22 23 24 25 21 C 0.000000 22 C 1.383451 0.000000 23 C 2.413070 1.404465 0.000000 24 C 2.788495 2.427402 1.403124 0.000000 25 C 2.414618 2.789026 2.413438 1.384898 0.000000 26 C 8.074590 9.124128 9.076647 7.949434 6.725835 27 C 8.783420 9.706409 9.464023 8.223075 7.119160 28 C 10.164452 11.092504 10.833516 9.575261 8.491788 29 C 10.893696 11.919376 11.789437 10.590583 9.428856 30 C 10.339265 11.459236 11.489600 10.387582 9.143023 31 C 8.975997 10.115216 10.199826 9.146108 7.873119 32 H 9.048709 9.624249 9.309518 8.356705 7.695329 33 H 9.093002 10.149315 10.314751 9.439787 8.297759 34 H 5.217757 6.101488 5.917166 4.760115 3.567465 35 H 6.809383 8.078144 8.404605 7.536491 6.159367 36 H 2.898324 4.226777 5.275026 5.302373 4.311183 37 H 1.085498 2.131497 3.391260 3.873891 3.403667 38 H 2.146366 1.084704 2.159082 3.409590 3.873712 39 H 3.873306 3.409875 2.157901 1.084823 2.147601 40 H 3.396681 3.873543 3.397143 2.142519 1.084541 41 H 8.372010 9.182245 8.806503 7.509775 6.504791 42 H 11.973477 12.990830 12.835997 11.618469 10.476255 43 H 11.046179 12.216987 12.333195 11.281453 10.006568 44 H 6.799789 7.974803 8.297140 7.511381 6.252287 45 H 5.389186 6.443265 6.650477 5.853222 4.671567 46 H 6.404275 7.387833 7.278565 6.132921 4.911238 47 H 6.747100 7.898695 8.071109 7.123977 5.824432 48 H 7.807255 8.905577 8.911384 7.802135 6.526381 26 27 28 29 30 26 C 0.000000 27 C 1.395687 0.000000 28 C 2.408117 1.386677 0.000000 29 C 2.828354 2.432058 1.386652 0.000000 30 C 2.446272 2.789583 2.382688 1.390873 0.000000 31 C 1.395114 2.379496 2.720055 2.393828 1.385067 32 H 5.131127 5.028729 5.592019 6.206664 6.282198 33 H 3.339677 4.173693 4.574881 4.313073 3.495626 34 H 3.189845 3.604977 4.991029 5.874645 5.631776 35 H 2.729447 3.991341 4.940070 5.002437 4.065922 36 H 7.256325 8.305638 9.582804 9.978166 9.130917 37 H 8.385133 9.230263 10.592782 11.206552 10.529998 38 H 10.112497 10.740688 12.127337 12.922176 12.414399 39 H 8.167569 8.259045 9.564373 10.674996 10.612064 40 H 5.884180 6.159249 7.515563 8.508342 8.317991 41 H 2.148998 1.082544 2.147987 3.406750 3.871999 42 H 3.911870 3.407594 2.148539 1.083736 2.164210 43 H 3.413010 3.872998 3.380548 2.164350 1.083983 44 H 2.883714 4.165431 5.138089 5.202537 4.241890 45 H 3.452397 4.429202 5.663290 6.124624 5.460280 46 H 3.367497 3.679334 4.789674 5.530273 5.330635 47 H 4.012598 4.695824 5.622338 5.982651 5.465939 48 H 2.673477 3.131528 3.899438 4.278961 3.953886 31 32 33 34 35 31 C 0.000000 32 H 5.769815 0.000000 33 H 2.921613 4.161580 0.000000 34 H 4.429044 5.329485 5.229064 0.000000 35 H 2.808452 7.022407 4.433506 3.506027 0.000000 36 H 7.770117 9.365966 8.081702 5.296282 5.189413 37 H 9.149590 9.525512 9.188789 5.769099 6.830271 38 H 11.056465 10.477534 10.977755 7.139255 8.952041 39 H 9.442403 8.332070 9.793306 5.014027 8.070975 40 H 7.103206 7.104583 7.729826 2.718096 5.607999 41 H 3.368865 4.894053 4.865050 3.167913 4.476253 42 H 3.388112 6.880593 5.078209 6.928434 6.007026 43 H 2.136654 7.001151 3.766533 6.552696 4.548755 44 H 2.962485 5.170836 2.560206 3.553541 2.464169 45 H 4.145770 4.703570 3.728382 2.414629 3.244573 46 H 4.338634 7.415832 6.381763 2.595045 3.061112 47 H 4.487499 8.574360 6.704312 3.872746 2.512672 48 H 3.169780 7.587170 5.748522 3.686656 2.477273 36 37 38 39 40 36 H 0.000000 37 H 2.232426 0.000000 38 H 4.673131 2.455970 0.000000 39 H 6.325319 4.958680 4.304837 0.000000 40 H 4.796642 4.300506 4.958238 2.472934 0.000000 41 H 8.240621 8.930234 10.239914 7.440447 5.493069 42 H 11.039503 12.289105 13.998067 11.664969 9.537682 43 H 9.618536 11.151439 13.138286 11.560637 9.228604 44 H 5.561995 6.822045 8.795512 8.041199 5.807343 45 H 4.831343 5.590083 7.306823 6.367847 4.283690 46 H 5.850890 6.834388 8.406434 6.368858 4.053435 47 H 5.452766 6.920174 8.816293 7.554030 5.194257 48 H 6.739219 8.086102 9.891631 8.070654 5.696890 41 42 43 44 45 41 H 0.000000 42 H 4.290867 0.000000 43 H 4.955496 2.523135 0.000000 44 H 4.627813 6.211329 4.702607 0.000000 45 H 4.470816 7.181940 6.132700 1.771566 0.000000 46 H 3.475207 6.491597 6.183161 4.678180 4.363461 47 H 4.834230 6.899196 6.074452 4.791746 4.919191 48 H 3.440026 5.179201 4.689698 4.427540 4.787656 46 47 48 46 H 0.000000 47 H 1.773243 0.000000 48 H 1.771804 1.770518 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): 0.2419189 0.0696878 0.0645811 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 3124.6907427044 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-28393.chk" B after Tr= 0.000001 -0.000002 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 461. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2631 41. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 590. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2019 90. Error on total polarization charges = 0.00904 SCF Done: E(RM06L) = -1795.28692322 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 0.000000712 -0.000000006 0.000001634 2 9 -0.000001170 0.000000346 0.000001389 3 9 -0.000002895 0.000000457 -0.000000978 4 8 -0.000000524 0.000000069 -0.000000438 5 7 -0.000000099 0.000000224 -0.000000209 6 7 0.000000153 -0.000000179 -0.000000797 7 7 -0.000000706 -0.000000045 -0.000000526 8 7 0.000000399 -0.000000011 0.000000185 9 7 0.000003333 -0.000000859 -0.000002064 10 6 -0.000000096 -0.000000065 -0.000001002 11 6 -0.000000563 0.000000138 -0.000000067 12 6 -0.000000095 0.000000017 0.000000307 13 6 -0.000000648 0.000000125 0.000000152 14 6 -0.000000587 0.000000198 0.000000891 15 6 -0.000001103 0.000000265 0.000000711 16 6 0.000000195 0.000000055 0.000000792 17 6 0.000001350 -0.000000132 0.000001219 18 6 0.000001146 -0.000000199 0.000000574 19 6 0.000002703 -0.000000555 -0.000001886 20 6 0.000001611 -0.000000313 -0.000000015 21 6 0.000002364 -0.000000445 0.000000051 22 6 0.000002786 -0.000000562 -0.000000485 23 6 0.000002514 -0.000000608 -0.000001067 24 6 0.000001776 -0.000000471 -0.000001238 25 6 0.000001328 -0.000000319 -0.000000749 26 6 -0.000001232 0.000000260 0.000000119 27 6 -0.000001835 0.000000347 -0.000000442 28 6 -0.000002437 0.000000358 -0.000000285 29 6 -0.000002579 0.000000466 0.000000111 30 6 -0.000002297 0.000000533 0.000000739 31 6 -0.000001579 0.000000299 0.000000903 32 1 -0.000000096 -0.000000133 -0.000001585 33 1 -0.000000544 0.000000125 0.000000600 34 1 -0.000000068 -0.000000037 -0.000000409 35 1 -0.000000659 0.000000235 0.000001329 36 1 0.000001819 -0.000000201 0.000001474 37 1 0.000002561 -0.000000422 0.000000600 38 1 0.000003292 -0.000000639 -0.000000355 39 1 0.000001542 -0.000000458 -0.000001840 40 1 0.000000805 -0.000000236 -0.000000896 41 1 -0.000001659 0.000000259 -0.000000895 42 1 -0.000003209 0.000000622 0.000000117 43 1 -0.000002447 0.000000595 0.000001215 44 1 -0.000000030 0.000000081 0.000000872 45 1 0.000000489 -0.000000062 0.000000226 46 1 -0.000001042 0.000000214 0.000000179 47 1 -0.000001041 0.000000306 0.000001119 48 1 -0.000001639 0.000000366 0.000000721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003333 RMS 0.000001128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000037 Search for a local minimum. Step number 43 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 9 10 11 12 15 13 18 17 19 20 21 22 23 24 25 26 27 28 29 30 31 43 DE= -1.64D-11 DEPred=-1.39D-12 R= 1.18D+01 Trust test= 1.18D+01 RLast= 1.81D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 0 -1 -1 0 -1 -1 -1 1 1 1 1 1 1 1 0 1 1 ITU= -1 1 0 Eigenvalues --- 0.00170 0.00284 0.00317 0.00352 0.00566 Eigenvalues --- 0.00782 0.00896 0.01015 0.01348 0.01624 Eigenvalues --- 0.01654 0.01825 0.01897 0.02010 0.02048 Eigenvalues --- 0.02090 0.02121 0.02131 0.02174 0.02184 Eigenvalues --- 0.02189 0.02206 0.02213 0.02218 0.02230 Eigenvalues --- 0.02241 0.02255 0.02258 0.02263 0.02405 Eigenvalues --- 0.02463 0.02648 0.03443 0.03949 0.04535 Eigenvalues --- 0.04790 0.05088 0.05319 0.05557 0.05592 Eigenvalues --- 0.05626 0.05899 0.06310 0.06976 0.07088 Eigenvalues --- 0.07665 0.08379 0.09153 0.09369 0.12568 Eigenvalues --- 0.14931 0.15126 0.15592 0.15883 0.15994 Eigenvalues --- 0.15997 0.16002 0.16004 0.16009 0.16010 Eigenvalues --- 0.16027 0.16110 0.16130 0.16557 0.16783 Eigenvalues --- 0.18959 0.19953 0.20590 0.21648 0.22029 Eigenvalues --- 0.22069 0.22853 0.23039 0.23601 0.23724 Eigenvalues --- 0.24325 0.24498 0.24771 0.24966 0.25006 Eigenvalues --- 0.25020 0.25500 0.25693 0.26310 0.26525 Eigenvalues --- 0.28674 0.29553 0.30385 0.30836 0.31921 Eigenvalues --- 0.33612 0.33995 0.34381 0.34496 0.34560 Eigenvalues --- 0.34733 0.34855 0.35049 0.35299 0.35398 Eigenvalues --- 0.35425 0.35439 0.35463 0.35485 0.35534 Eigenvalues --- 0.35748 0.35951 0.36305 0.37267 0.38667 Eigenvalues --- 0.39143 0.40510 0.41505 0.42241 0.42340 Eigenvalues --- 0.43156 0.44308 0.45147 0.45222 0.45823 Eigenvalues --- 0.46557 0.46827 0.46968 0.47303 0.47631 Eigenvalues --- 0.47942 0.49241 0.49481 0.49982 0.50680 Eigenvalues --- 0.51987 0.53195 0.53640 0.54606 0.58467 Eigenvalues --- 0.62608 0.66067 1.22496 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-9.50526591D-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= 1.69698575D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000684 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29343 -0.00000 0.00000 -0.00000 -0.00000 3.29343 R2 3.23630 -0.00000 0.00000 -0.00000 -0.00000 3.23630 R3 2.57181 0.00000 0.00000 0.00000 0.00000 2.57181 R4 2.54646 -0.00000 0.00000 -0.00000 -0.00000 2.54646 R5 2.66427 0.00000 0.00000 0.00000 0.00000 2.66427 R6 1.84036 0.00000 0.00000 0.00000 0.00000 1.84036 R7 2.56758 0.00000 0.00000 0.00000 0.00000 2.56758 R8 2.55043 -0.00000 0.00000 -0.00000 -0.00000 2.55043 R9 2.73185 0.00000 0.00000 0.00000 0.00000 2.73185 R10 2.50712 -0.00000 0.00000 0.00000 0.00000 2.50712 R11 2.56879 0.00000 0.00000 0.00000 0.00000 2.56879 R12 2.49973 -0.00000 0.00000 -0.00000 -0.00000 2.49973 R13 2.47006 -0.00000 0.00000 -0.00000 -0.00000 2.47006 R14 2.60583 0.00000 0.00000 0.00000 0.00000 2.60583 R15 2.20941 0.00000 0.00000 0.00000 0.00000 2.20941 R16 2.04362 0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04443 -0.00000 0.00000 -0.00000 -0.00000 2.04442 R18 2.93204 -0.00000 0.00000 0.00000 0.00000 2.93204 R19 2.06360 -0.00000 0.00000 -0.00000 -0.00000 2.06360 R20 2.06472 0.00000 0.00000 0.00000 0.00000 2.06472 R21 2.95525 0.00000 0.00000 0.00000 0.00000 2.95525 R22 2.87129 -0.00000 0.00000 -0.00000 -0.00000 2.87129 R23 2.88752 -0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83504 -0.00000 0.00000 -0.00000 -0.00000 2.83504 R25 2.06842 -0.00000 0.00000 -0.00000 -0.00000 2.06842 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59904 -0.00000 0.00000 -0.00000 -0.00000 2.59904 R30 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R31 2.76600 -0.00000 0.00000 -0.00000 -0.00000 2.76600 R32 2.69083 -0.00000 0.00000 -0.00000 -0.00000 2.69082 R33 2.65355 -0.00000 0.00000 -0.00000 -0.00000 2.65355 R34 2.65227 -0.00000 0.00000 -0.00000 -0.00000 2.65227 R35 2.61434 -0.00000 0.00000 -0.00000 -0.00000 2.61434 R36 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65405 -0.00000 0.00000 -0.00000 -0.00000 2.65405 R38 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R39 2.65152 -0.00000 0.00000 -0.00000 -0.00000 2.65152 R40 2.61708 -0.00000 0.00000 -0.00000 -0.00000 2.61708 R41 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R42 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R43 2.63747 -0.00000 0.00000 -0.00000 -0.00000 2.63747 R44 2.63638 -0.00000 0.00000 -0.00000 -0.00000 2.63638 R45 2.62044 -0.00000 0.00000 -0.00000 -0.00000 2.62044 R46 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 R47 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R48 2.62837 0.00000 0.00000 0.00000 0.00000 2.62837 R49 2.04796 0.00000 0.00000 0.00000 0.00000 2.04796 R50 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R51 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 A1 1.55976 0.00000 0.00000 0.00000 0.00000 1.55976 A2 1.85545 0.00000 0.00000 0.00000 0.00000 1.85545 A3 1.91534 0.00000 0.00000 0.00000 0.00000 1.91534 A4 2.12237 0.00000 0.00000 0.00000 0.00000 2.12237 A5 2.23922 -0.00000 0.00000 -0.00000 -0.00000 2.23922 A6 1.77466 -0.00000 0.00000 -0.00000 -0.00000 1.77466 A7 1.77889 0.00000 0.00000 0.00000 0.00000 1.77889 A8 1.95430 0.00000 0.00000 0.00000 0.00000 1.95430 A9 2.02333 -0.00000 0.00000 -0.00000 -0.00000 2.02333 A10 2.11342 0.00000 0.00000 -0.00000 -0.00000 2.11342 A11 2.14639 0.00000 0.00000 0.00000 0.00000 2.14639 A12 1.93249 -0.00000 0.00000 -0.00000 -0.00000 1.93249 A13 2.13570 0.00000 0.00000 0.00000 0.00000 2.13570 A14 2.21485 0.00000 0.00000 0.00000 0.00000 2.21485 A15 1.96968 0.00000 0.00000 0.00000 0.00000 1.96968 A16 1.87661 -0.00000 0.00000 -0.00000 -0.00000 1.87661 A17 1.88667 -0.00000 0.00000 0.00000 0.00000 1.88667 A18 1.93263 -0.00000 0.00000 -0.00000 -0.00000 1.93263 A19 1.90470 0.00000 0.00000 -0.00000 -0.00000 1.90470 A20 1.89148 0.00000 0.00000 0.00000 0.00000 1.89148 A21 1.91701 -0.00000 0.00000 -0.00000 -0.00000 1.91701 A22 1.92626 0.00000 0.00000 0.00000 0.00000 1.92626 A23 1.86455 0.00000 0.00000 0.00000 0.00000 1.86455 A24 1.90215 -0.00000 0.00000 -0.00000 -0.00000 1.90215 A25 1.92735 -0.00000 0.00000 0.00000 0.00000 1.92735 A26 1.92648 -0.00000 0.00000 -0.00000 -0.00000 1.92648 A27 1.94031 0.00000 0.00000 0.00000 0.00000 1.94031 A28 1.92533 0.00000 0.00000 -0.00000 -0.00000 1.92533 A29 1.87957 -0.00000 0.00000 -0.00000 -0.00000 1.87957 A30 1.92365 -0.00000 0.00000 0.00000 0.00000 1.92365 A31 1.90487 0.00000 0.00000 0.00000 0.00000 1.90487 A32 1.88875 -0.00000 0.00000 -0.00000 -0.00000 1.88875 A33 1.92521 0.00000 0.00000 0.00000 0.00000 1.92521 A34 1.93271 0.00000 0.00000 -0.00000 -0.00000 1.93271 A35 1.93130 0.00000 0.00000 0.00000 0.00000 1.93130 A36 1.89386 -0.00000 0.00000 -0.00000 -0.00000 1.89386 A37 1.89067 -0.00000 0.00000 -0.00000 -0.00000 1.89067 A38 1.88891 -0.00000 0.00000 0.00000 0.00000 1.88891 A39 1.98721 -0.00000 0.00000 -0.00000 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2.10062 A77 2.12043 0.00000 0.00000 -0.00000 -0.00000 2.12043 A78 2.07978 -0.00000 0.00000 -0.00000 -0.00000 2.07978 A79 2.12032 0.00000 0.00000 0.00000 0.00000 2.12032 A80 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A81 2.07722 -0.00000 0.00000 -0.00000 -0.00000 2.07722 A82 2.05439 0.00000 0.00000 0.00000 0.00000 2.05439 A83 2.15128 -0.00000 0.00000 -0.00000 -0.00000 2.15128 A84 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 A85 3.14204 0.00000 0.00000 0.00000 0.00000 3.14204 D1 0.00009 0.00000 0.00000 0.00000 0.00000 0.00010 D2 3.13713 0.00000 0.00000 0.00000 0.00000 3.13713 D3 0.00461 -0.00000 0.00000 -0.00000 -0.00000 0.00461 D4 -3.12120 -0.00000 0.00000 0.00000 0.00000 -3.12120 D5 1.22419 0.00000 0.00000 0.00000 0.00000 1.22419 D6 -0.87347 -0.00000 0.00000 0.00000 0.00000 -0.87347 D7 -2.96830 -0.00000 0.00000 0.00000 0.00000 -2.96830 D8 0.01029 0.00000 0.00000 0.00000 0.00000 0.01029 D9 3.04138 0.00000 0.00000 0.00000 0.00000 3.04138 D10 -0.01273 -0.00000 0.00000 -0.00000 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D29 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D30 1.22226 0.00000 0.00000 0.00000 0.00000 1.22226 D31 -2.94869 0.00000 0.00000 0.00000 0.00000 -2.94869 D32 -0.82973 0.00000 0.00000 0.00000 0.00000 -0.82972 D33 -2.95627 -0.00000 0.00000 0.00000 0.00000 -2.95627 D34 -0.84403 0.00000 0.00000 0.00000 0.00000 -0.84403 D35 1.27493 -0.00000 0.00000 0.00000 0.00000 1.27494 D36 -0.87563 -0.00000 0.00000 0.00000 0.00000 -0.87563 D37 1.23660 0.00000 0.00000 0.00000 0.00000 1.23661 D38 -2.92762 0.00000 0.00000 0.00000 0.00000 -2.92761 D39 -0.99320 -0.00000 0.00000 -0.00000 -0.00000 -0.99320 D40 1.14629 -0.00000 0.00000 0.00000 0.00000 1.14629 D41 -3.07910 -0.00000 0.00000 -0.00000 -0.00000 -3.07910 D42 -3.09977 -0.00000 0.00000 0.00000 0.00000 -3.09977 D43 -0.96028 -0.00000 0.00000 0.00000 0.00000 -0.96028 D44 1.09752 -0.00000 0.00000 -0.00000 -0.00000 1.09752 D45 1.06392 0.00000 0.00000 0.00000 0.00000 1.06392 D46 -3.07977 0.00000 0.00000 0.00000 0.00000 -3.07977 D47 -1.02197 0.00000 0.00000 0.00000 0.00000 -1.02197 D48 0.01836 0.00000 0.00000 0.00000 0.00000 0.01836 D49 -3.09781 0.00000 0.00000 0.00000 0.00000 -3.09781 D50 2.10238 0.00000 0.00000 0.00000 0.00000 2.10238 D51 -1.01379 0.00000 0.00000 0.00000 0.00000 -1.01379 D52 -2.07633 -0.00000 0.00000 0.00000 0.00000 -2.07633 D53 1.09069 -0.00000 0.00000 0.00000 0.00000 1.09069 D54 1.02127 0.00000 0.00000 0.00000 0.00000 1.02127 D55 3.11804 0.00000 0.00000 0.00000 0.00000 3.11804 D56 -1.07059 0.00000 0.00000 0.00000 0.00000 -1.07059 D57 -1.11919 -0.00000 0.00000 0.00000 0.00000 -1.11919 D58 0.97757 -0.00000 0.00000 0.00000 0.00000 0.97758 D59 3.07213 -0.00000 0.00000 0.00000 0.00000 3.07213 D60 3.09202 0.00000 0.00000 0.00000 0.00000 3.09202 D61 -1.09441 0.00000 0.00000 0.00000 0.00000 -1.09440 D62 1.00015 0.00000 0.00000 0.00000 0.00000 1.00015 D63 2.27976 -0.00000 0.00000 -0.00000 -0.00000 2.27976 D64 -0.86682 -0.00000 0.00000 -0.00000 -0.00000 -0.86683 D65 -1.85419 -0.00000 0.00000 -0.00000 -0.00000 -1.85419 D66 1.28241 -0.00000 0.00000 -0.00000 -0.00000 1.28241 D67 0.22763 -0.00000 0.00000 -0.00000 -0.00000 0.22762 D68 -2.91896 -0.00000 0.00000 -0.00000 -0.00000 -2.91896 D69 -0.00835 0.00000 0.00000 0.00000 0.00000 -0.00835 D70 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D71 3.11577 -0.00000 0.00000 -0.00000 -0.00000 3.11576 D72 -0.01792 0.00000 0.00000 -0.00000 -0.00000 -0.01792 D73 3.00566 -0.00000 0.00000 -0.00000 -0.00000 3.00566 D74 -0.13635 -0.00000 0.00000 -0.00000 -0.00000 -0.13636 D75 -0.14424 -0.00000 0.00000 -0.00000 -0.00000 -0.14424 D76 2.99693 -0.00000 0.00000 -0.00000 -0.00000 2.99693 D77 3.13683 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D78 -0.01617 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D79 -0.00435 0.00000 0.00000 -0.00000 -0.00000 -0.00435 D80 3.12584 0.00000 0.00000 -0.00000 -0.00000 3.12584 D81 -3.13824 0.00000 0.00000 0.00000 0.00000 -3.13824 D82 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D83 0.00294 0.00000 0.00000 0.00000 0.00000 0.00294 D84 3.13845 -0.00000 0.00000 -0.00000 -0.00000 3.13845 D85 0.00278 -0.00000 0.00000 -0.00000 -0.00000 0.00278 D86 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D87 -3.12754 -0.00000 0.00000 0.00000 0.00000 -3.12754 D88 0.00874 0.00000 0.00000 0.00000 0.00000 0.00874 D89 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D90 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D91 0.00385 0.00000 0.00000 0.00000 0.00000 0.00385 D92 -3.13606 -0.00000 0.00000 0.00000 0.00000 -3.13606 D93 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D94 0.00192 0.00000 0.00000 0.00000 0.00000 0.00192 D95 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D96 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D97 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D98 -3.13546 0.00000 0.00000 0.00000 0.00000 -3.13546 D99 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D100 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D101 -3.12359 -0.00000 0.00000 -0.00000 -0.00000 -3.12359 D102 0.01418 0.00000 0.00000 -0.00000 -0.00000 0.01418 D103 -0.00610 -0.00000 0.00000 0.00000 0.00000 -0.00610 D104 3.13166 -0.00000 0.00000 0.00000 0.00000 3.13166 D105 0.00815 0.00000 0.00000 0.00000 0.00000 0.00815 D106 3.12315 0.00000 0.00000 0.00000 0.00000 3.12315 D107 -3.10889 0.00000 0.00000 -0.00000 -0.00000 -3.10889 D108 0.00611 0.00000 0.00000 -0.00000 -0.00000 0.00611 D109 -3.14095 0.00000 0.00000 0.00000 0.00000 -3.14095 D110 0.00122 0.00000 0.00000 -0.00000 -0.00000 0.00122 D111 0.00450 -0.00000 0.00000 -0.00000 -0.00000 0.00450 D112 -3.13652 -0.00000 0.00000 -0.00000 -0.00000 -3.13652 D113 -3.13699 0.00000 0.00000 -0.00000 -0.00000 -3.13699 D114 -0.00044 -0.00000 0.00000 0.00000 0.00000 -0.00044 D115 0.00402 0.00000 0.00000 -0.00000 -0.00000 0.00402 D116 3.14057 -0.00000 0.00000 0.00000 0.00000 3.14057 D117 -0.00409 -0.00000 0.00000 -0.00000 -0.00000 -0.00409 D118 3.13194 -0.00000 0.00000 0.00000 0.00000 3.13194 D119 -3.14058 -0.00000 0.00000 -0.00000 -0.00000 -3.14058 D120 -0.00455 -0.00000 0.00000 -0.00000 -0.00000 -0.00455 D121 3.11434 -0.00000 0.00000 0.00000 0.00000 3.11434 D122 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D123 -0.02181 -0.00000 0.00000 0.00000 0.00000 -0.02181 D124 -3.13714 0.00000 0.00000 0.00000 0.00000 -3.13714 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.019617D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889674 8.119407 6.736368 2 9 0 -1.800403 10.944558 2.998097 3 9 0 2.388506 9.343132 -0.059905 4 8 0 1.183679 8.321244 4.464980 5 7 0 1.090543 11.287195 4.951609 6 7 0 2.380328 11.054774 5.310099 7 7 0 2.211472 12.976310 4.100031 8 7 0 -0.463713 7.306566 6.529693 9 7 0 3.547364 3.961499 12.095934 10 6 0 2.999984 12.099133 4.775775 11 6 0 1.016204 12.424399 4.228600 12 6 0 0.045005 10.325132 5.218333 13 6 0 0.055820 9.132674 4.225716 14 6 0 -1.258605 8.305598 4.409739 15 6 0 -1.273267 7.081875 3.494808 16 6 0 -1.412805 7.884441 5.841368 17 6 0 -2.155792 7.391281 8.101711 18 6 0 -0.861303 7.022424 7.819143 19 6 0 2.796129 4.484016 11.368212 20 6 0 0.074056 6.373918 8.739456 21 6 0 -0.235424 6.215456 10.099929 22 6 0 0.650157 5.596687 10.964109 23 6 0 1.880378 5.120060 10.482545 24 6 0 2.202558 5.275749 9.125814 25 6 0 1.307171 5.895385 8.270083 26 6 0 0.169786 9.633871 2.795873 27 6 0 1.242636 9.248763 1.990500 28 6 0 1.342337 9.732674 0.694829 29 6 0 0.408849 10.600435 0.148575 30 6 0 -0.661893 10.997113 0.942733 31 6 0 -0.758881 10.511882 2.236392 32 1 0 4.067036 12.233460 4.889197 33 1 0 0.080187 12.804400 3.841430 34 1 0 1.025747 7.877946 5.317613 35 1 0 -2.100002 8.956512 4.152017 36 1 0 -2.712276 7.262738 9.018870 37 1 0 -1.175975 6.589503 10.492051 38 1 0 0.401742 5.481733 12.013709 39 1 0 3.152314 4.907918 8.752311 40 1 0 1.554402 6.010293 7.220368 41 1 0 1.994363 8.576084 2.383322 42 1 0 0.522283 10.957522 -0.868334 43 1 0 -1.417956 11.680536 0.573516 44 1 0 -0.908601 10.855468 5.175075 45 1 0 0.182926 9.946826 6.234031 46 1 0 -0.411533 6.443132 3.702126 47 1 0 -2.183084 6.496686 3.646178 48 1 0 -1.232134 7.384600 2.445329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810682 0.000000 3 F 8.691721 5.427974 0.000000 4 O 4.668205 4.235359 4.792750 0.000000 5 N 5.390953 3.505877 5.529861 3.007050 0.000000 6 N 6.198673 4.778704 5.636198 3.101352 1.358705 7 N 7.520736 4.630056 5.525975 4.781128 2.198813 8 N 2.566848 5.243462 7.463616 2.829578 4.555378 9 N 9.351395 12.654341 13.344263 9.100870 10.523458 10 C 7.373616 5.247561 5.599397 4.203333 2.082337 11 C 6.330698 3.411355 5.456070 4.113370 1.349630 12 C 3.972655 2.952738 5.857996 2.424806 1.445634 13 C 4.000752 2.869762 4.883878 1.409870 2.497905 14 C 2.847500 3.041445 5.861366 2.442958 3.834323 15 C 3.767885 3.930002 5.581922 2.917851 5.039304 16 C 1.742807 4.195085 7.169572 2.971021 4.317077 17 C 1.712575 6.228880 9.543183 5.024212 5.969923 18 C 2.547560 6.285502 8.833252 4.137547 5.497338 19 C 8.185255 11.529333 12.424936 8.060950 9.506054 20 C 3.980300 7.574137 9.570876 4.826436 6.286599 21 C 4.688668 8.674651 10.949410 6.180683 7.347511 22 C 6.063688 9.902642 11.772281 7.067286 8.290114 23 C 6.766338 10.172998 11.368192 6.851573 8.321578 24 C 6.302910 9.257862 10.047668 5.660082 7.402571 25 C 4.991199 7.933788 9.079920 4.514294 6.334889 26 C 5.213578 2.374961 3.628046 2.353059 2.868531 27 C 6.393332 3.626439 2.350763 2.643259 3.598125 28 C 7.550678 4.080505 1.347530 4.028814 4.538734 29 C 7.773980 3.622015 2.354425 4.942310 4.899539 30 C 6.841813 2.350211 3.611907 4.792978 4.384777 31 C 5.523947 1.360945 4.067555 3.679543 3.375482 32 H 8.290554 6.297965 5.972024 4.878437 3.123912 33 H 6.256988 2.776120 5.703431 4.658884 2.134298 34 H 4.171533 4.771937 5.737733 0.973878 3.429451 35 H 2.828992 2.318106 6.167372 3.359177 4.031254 36 H 2.444415 7.115968 10.619330 6.085787 6.870246 37 H 4.402559 8.689980 11.473089 6.700184 7.609330 38 H 6.755818 10.769083 12.830814 8.102935 9.167938 39 H 7.133254 9.699557 9.894932 5.823017 7.706583 40 H 4.942917 7.309532 8.050212 3.615258 5.762649 41 H 6.558306 4.515293 2.590959 2.248433 3.842279 42 H 8.804990 4.510469 2.596652 5.985954 5.856905 43 H 7.268311 2.562523 4.511523 5.761670 5.061125 44 H 3.721333 2.354247 6.368916 3.362165 2.057401 45 H 3.610080 3.924325 6.696466 2.602607 2.065179 46 H 4.261186 4.763135 5.513900 2.579525 5.223254 47 H 3.561147 4.511099 6.537334 3.915934 5.947248 48 H 4.658368 3.647161 4.818826 3.285185 5.187149 6 7 8 9 10 6 N 0.000000 7 N 2.277076 0.000000 8 N 4.860560 6.723531 0.000000 9 N 9.885549 12.123773 7.632906 0.000000 10 C 1.326711 1.359345 6.167830 10.959263 0.000000 11 C 2.215028 1.322801 5.803223 11.828880 2.083407 12 C 2.448374 3.601795 3.330195 10.003186 3.474887 13 C 3.205260 4.408647 2.985447 10.043518 4.215512 14 C 4.648704 5.826912 2.474697 10.052170 5.714934 15 C 5.694556 6.874159 3.149030 10.341886 6.713749 16 C 4.972033 6.488048 1.307098 8.894512 6.194500 17 C 6.464569 8.141190 2.311179 7.761649 7.733547 18 C 5.750071 7.663061 1.378947 6.862692 7.067150 19 C 8.946982 11.193183 6.481098 1.169169 10.074314 20 C 6.244181 8.347718 2.458064 5.399035 7.553139 21 C 7.294081 9.364572 3.740216 4.834650 8.569255 22 C 8.046865 10.198633 4.881438 3.514068 9.278953 23 C 7.888281 10.127526 5.089265 2.593092 9.084504 24 C 6.927367 9.195500 4.239465 3.515304 8.131255 25 C 6.044209 8.267200 2.855945 4.836891 7.318627 26 C 3.636866 4.128100 4.445119 11.405041 4.243530 27 C 3.946614 4.391284 5.223795 11.635580 4.355530 28 C 4.911832 4.782465 6.572173 12.967412 5.000204 29 C 5.543869 4.950579 7.233920 14.023734 5.510994 30 C 5.322811 4.705527 6.698771 13.842384 5.414426 31 C 4.426854 4.285972 5.365967 12.596103 4.805923 32 H 2.100344 2.148889 6.891531 10.983281 1.081438 33 H 3.241732 2.153788 6.144002 12.583920 3.145730 34 H 3.453576 5.374176 2.003523 8.224521 4.691441 35 H 5.081065 5.894938 3.324621 10.952110 6.022873 36 H 7.353171 9.004619 3.354691 7.716838 8.603748 37 H 7.709640 9.650078 4.089226 5.638153 8.970533 38 H 8.939350 11.048534 5.844096 3.494682 10.145370 39 H 7.087216 9.360975 4.875367 3.497368 8.218858 40 H 5.456929 7.661177 2.496026 5.651601 6.718610 41 H 3.854724 4.728236 4.984597 10.864669 4.375726 42 H 6.452505 5.622590 8.308579 15.038873 6.268831 43 H 6.103586 5.223801 7.451056 14.731057 6.111661 44 H 3.297727 3.922823 3.824607 10.736885 4.121065 45 H 2.628645 4.224538 2.734325 9.028039 3.833373 46 H 5.625594 7.051305 2.956920 9.606632 6.691899 47 H 6.661045 7.842425 3.453520 10.519676 7.715413 48 H 5.892959 6.772273 4.156752 11.300238 6.750453 11 12 13 14 15 11 C 0.000000 12 C 2.515894 0.000000 13 C 3.428965 1.551567 0.000000 14 C 4.708724 2.536087 1.563851 0.000000 15 C 5.858557 3.902191 2.550780 1.528009 0.000000 16 C 5.395584 2.910387 2.515010 1.500237 2.483934 17 C 7.098931 4.665282 4.790304 3.907887 4.700866 18 C 6.752657 4.300405 4.266965 3.664481 4.344321 19 C 10.825520 8.916745 8.951791 8.914354 9.235765 20 C 7.605511 5.292565 5.290077 4.924817 5.461027 21 C 8.636553 6.387335 6.565162 6.147670 6.742064 22 C 9.597850 7.465812 7.632980 7.344477 7.854668 23 C 9.654636 7.627142 7.653626 7.541873 7.913449 24 C 8.746048 6.739415 6.595098 6.587944 6.859423 25 C 7.684157 5.525296 5.329430 5.224423 5.556049 26 C 3.249027 2.522245 1.519420 2.531634 3.013900 27 C 3.891662 3.607187 2.533416 3.605340 3.645286 28 C 4.454132 4.743012 3.805560 4.754155 4.659184 29 C 4.510247 5.090247 4.347646 5.119003 5.138779 30 C 3.956018 4.385433 3.843075 4.429497 4.713380 31 C 3.282917 3.094039 2.554087 3.137012 3.689600 32 H 3.127367 4.463942 5.113212 6.634789 7.549966 33 H 1.081863 2.836172 3.691861 4.728060 5.890609 34 H 4.675070 2.638263 1.925445 2.495072 3.040035 35 H 4.662923 2.758841 2.164263 1.094559 2.151669 36 H 7.968123 5.605794 5.842374 4.944168 5.711280 37 H 8.836429 6.577067 6.874008 6.320311 7.015219 38 H 10.449215 8.352419 8.608244 8.279573 8.828238 39 H 9.029088 7.175694 6.922926 7.061046 7.207857 40 H 7.097964 4.990417 4.578532 4.591413 4.798312 41 H 4.378513 3.859592 2.731695 3.842047 3.761046 42 H 5.326765 6.138015 5.431114 6.169466 6.105870 43 H 4.453999 5.054869 4.690648 5.111967 5.450006 44 H 2.657486 1.092012 2.190755 2.685158 4.146840 45 H 3.294613 1.092602 2.170789 2.845994 4.222770 46 H 6.171804 4.192521 2.779605 2.164955 1.092502 47 H 6.761098 4.700324 3.506706 2.170219 1.092303 48 H 5.799539 4.238792 2.807911 2.169757 1.093041 16 17 18 19 20 16 C 0.000000 17 C 2.429895 0.000000 18 C 2.226842 1.375355 0.000000 19 C 7.734599 6.606341 5.693524 0.000000 20 C 3.590453 2.532581 1.463704 4.229867 0.000000 21 C 4.723037 3.010523 2.498980 3.714397 1.404199 22 C 5.977634 4.391724 3.769357 2.450823 2.425915 23 C 6.326720 5.207445 4.269603 1.423923 2.805944 24 C 5.537483 4.951714 3.761051 2.451023 2.426061 25 C 4.153706 3.775999 2.485124 3.715826 1.403523 26 C 3.852289 6.212039 5.754654 10.339423 6.779575 27 C 4.872568 7.235085 6.584544 10.632857 7.428238 28 C 6.123204 8.519444 7.934566 11.982613 8.809415 29 C 6.565282 8.951448 8.558800 12.999613 9.580123 30 C 5.852283 8.153817 7.944995 12.769846 9.094198 31 C 4.508537 6.789070 6.584369 11.504929 7.752829 32 H 7.060400 8.514137 7.747774 10.180704 8.068619 33 H 5.516772 7.242338 7.080950 11.543725 8.083427 34 H 2.494172 4.255612 3.248158 7.159802 3.857049 35 H 2.115534 4.248899 4.326995 9.800449 5.695693 36 H 3.488790 1.080452 2.218827 6.601760 2.937978 37 H 4.833405 2.704924 2.725963 4.580212 2.163479 38 H 6.867560 5.048869 4.643640 2.673050 3.409414 39 H 6.178478 5.896301 4.631529 2.673854 3.409545 40 H 3.770728 4.055790 2.686740 4.590863 2.152040 41 H 4.903595 7.164322 6.333785 9.905357 6.995538 42 H 7.629449 10.017578 9.636990 14.028889 10.654575 43 H 6.493121 8.695736 8.631743 13.640890 9.852354 44 H 3.086287 4.703326 4.656776 9.626805 5.809881 45 H 2.637039 3.935561 3.486420 7.939203 4.365167 46 H 2.766997 4.826777 4.181830 8.537921 5.061154 47 H 2.708884 4.544538 4.408758 9.406020 5.572363 48 H 3.437377 5.731304 5.398756 10.210687 6.507199 21 22 23 24 25 21 C 0.000000 22 C 1.383451 0.000000 23 C 2.413070 1.404465 0.000000 24 C 2.788495 2.427402 1.403124 0.000000 25 C 2.414618 2.789026 2.413438 1.384898 0.000000 26 C 8.074588 9.124127 9.076648 7.949437 6.725838 27 C 8.783419 9.706408 9.464023 8.223078 7.119162 28 C 10.164450 11.092503 10.833516 9.575263 8.491790 29 C 10.893694 11.919375 11.789438 10.590585 9.428858 30 C 10.339263 11.459235 11.489600 10.387585 9.143025 31 C 8.975995 10.115215 10.199827 9.146111 7.873121 32 H 9.048716 9.624260 9.309537 8.356731 7.695352 33 H 9.092997 10.149313 10.314756 9.439797 8.297768 34 H 5.217755 6.101486 5.917166 4.760117 3.567468 35 H 6.809383 8.078144 8.404605 7.536491 6.159367 36 H 2.898324 4.226776 5.275025 5.302372 4.311182 37 H 1.085498 2.131497 3.391260 3.873891 3.403667 38 H 2.146366 1.084704 2.159082 3.409590 3.873712 39 H 3.873306 3.409875 2.157901 1.084823 2.147601 40 H 3.396681 3.873543 3.397143 2.142519 1.084541 41 H 8.372009 9.182244 8.806504 7.509778 6.504793 42 H 11.973475 12.990828 12.835998 11.618471 10.476257 43 H 11.046177 12.216986 12.333196 11.281455 10.006570 44 H 6.799784 7.974799 8.297141 7.511386 6.252291 45 H 5.389184 6.443265 6.650480 5.853229 4.671575 46 H 6.404274 7.387832 7.278561 6.132915 4.911232 47 H 6.747101 7.898695 8.071106 7.123971 5.824427 48 H 7.807254 8.905575 8.911381 7.802131 6.526377 26 27 28 29 30 26 C 0.000000 27 C 1.395687 0.000000 28 C 2.408116 1.386677 0.000000 29 C 2.828354 2.432058 1.386652 0.000000 30 C 2.446272 2.789583 2.382688 1.390873 0.000000 31 C 1.395114 2.379496 2.720055 2.393829 1.385067 32 H 5.131123 5.028727 5.592016 6.206658 6.282189 33 H 3.339681 4.173701 4.574890 4.313079 3.495627 34 H 3.189845 3.604977 4.991029 5.874645 5.631776 35 H 2.729447 3.991340 4.940068 5.002436 4.065921 36 H 7.256323 8.305636 9.582803 9.978164 9.130915 37 H 8.385129 9.230260 10.592779 11.206548 10.529994 38 H 10.112495 10.740686 12.127335 12.922173 12.414397 39 H 8.167574 8.259050 9.564377 10.675000 10.612068 40 H 5.884185 6.159253 7.515566 8.508346 8.317995 41 H 2.148998 1.082543 2.147987 3.406750 3.871999 42 H 3.911870 3.407594 2.148539 1.083736 2.164210 43 H 3.413010 3.872998 3.380548 2.164350 1.083983 44 H 2.883715 4.165433 5.138092 5.202539 4.241892 45 H 3.452396 4.429202 5.663290 6.124624 5.460280 46 H 3.367498 3.679335 4.789674 5.530273 5.330636 47 H 4.012598 4.695822 5.622336 5.982649 5.465938 48 H 2.673477 3.131526 3.899436 4.278960 3.953887 31 32 33 34 35 31 C 0.000000 32 H 5.769807 0.000000 33 H 2.921612 4.161580 0.000000 34 H 4.429044 5.329492 5.229068 0.000000 35 H 2.808451 7.022406 4.433501 3.506027 0.000000 36 H 7.770114 9.365966 8.081692 5.296281 5.189413 37 H 9.149585 9.525512 9.188778 5.769096 6.830270 38 H 11.056462 10.477541 10.977750 7.139252 8.952040 39 H 9.442408 8.332103 9.793322 5.014031 8.070976 40 H 7.103210 7.104611 7.729840 2.718102 5.607999 41 H 3.368865 4.894056 4.865059 3.167913 4.476252 42 H 3.388112 6.880585 5.078216 6.928434 6.007025 43 H 2.136654 7.001141 3.766532 6.552696 4.548754 44 H 2.962486 5.170836 2.560205 3.553541 2.464167 45 H 4.145769 4.703571 3.728381 2.414629 3.244575 46 H 4.338635 7.415835 6.381765 2.595045 3.061112 47 H 4.487499 8.574361 6.704310 3.872747 2.512671 48 H 3.169781 7.587169 5.748522 3.686655 2.477273 36 37 38 39 40 36 H 0.000000 37 H 2.232427 0.000000 38 H 4.673131 2.455970 0.000000 39 H 6.325318 4.958680 4.304837 0.000000 40 H 4.796641 4.300506 4.958238 2.472935 0.000000 41 H 8.240620 8.930231 10.239912 7.440451 5.493074 42 H 11.039501 12.289101 13.998065 11.664973 9.537685 43 H 9.618534 11.151435 13.138283 11.560641 9.228608 44 H 5.561987 6.822036 8.795507 8.041206 5.807351 45 H 4.831340 5.590077 7.306820 6.367857 4.283702 46 H 5.850892 6.834389 8.406433 6.368851 4.053427 47 H 5.452770 6.920178 8.816294 7.554023 5.194248 48 H 6.739221 8.086103 9.891630 8.070648 5.696885 41 42 43 44 45 41 H 0.000000 42 H 4.290866 0.000000 43 H 4.955496 2.523135 0.000000 44 H 4.627815 6.211331 4.702608 0.000000 45 H 4.470816 7.181940 6.132699 1.771567 0.000000 46 H 3.475207 6.491597 6.183162 4.678179 4.363461 47 H 4.834228 6.899194 6.074452 4.791744 4.919192 48 H 3.440023 5.179200 4.689699 4.427539 4.787657 46 47 48 46 H 0.000000 47 H 1.773243 0.000000 48 H 1.771804 1.770518 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): 0.2419190 0.0696877 0.0645811 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 3124.6907941913 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-28393.chk" B after Tr= -0.000001 0.000002 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1104 590. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 3.12D-15 for 1275 225. Error on total polarization charges = 0.00904 SCF Done: E(RM06L) = -1795.28692322 A.U. after 2 cycles NFock= 2 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 0.000000769 0.000000031 0.000001602 2 9 -0.000001206 0.000000370 0.000001338 3 9 -0.000002893 0.000000461 -0.000000990 4 8 -0.000000564 0.000000041 -0.000000508 5 7 -0.000000395 0.000000237 -0.000000320 6 7 0.000000278 -0.000000201 -0.000000688 7 7 -0.000000798 -0.000000056 -0.000000553 8 7 0.000000535 -0.000000037 0.000000200 9 7 0.000003282 -0.000000827 -0.000002111 10 6 -0.000000164 -0.000000029 -0.000001084 11 6 -0.000000186 0.000000239 0.000000028 12 6 -0.000000120 -0.000000096 0.000000372 13 6 -0.000000626 0.000000141 0.000000184 14 6 -0.000000587 0.000000129 0.000000910 15 6 -0.000001086 0.000000293 0.000000699 16 6 0.000000053 0.000000118 0.000000794 17 6 0.000001317 -0.000000149 0.000001180 18 6 0.000001138 -0.000000212 0.000000661 19 6 0.000002905 -0.000000693 -0.000001695 20 6 0.000001608 -0.000000317 -0.000000030 21 6 0.000002348 -0.000000418 0.000000046 22 6 0.000002699 -0.000000520 -0.000000474 23 6 0.000002473 -0.000000574 -0.000001113 24 6 0.000001791 -0.000000470 -0.000001311 25 6 0.000001311 -0.000000310 -0.000000779 26 6 -0.000001176 0.000000194 0.000000094 27 6 -0.000001877 0.000000367 -0.000000425 28 6 -0.000002406 0.000000332 -0.000000273 29 6 -0.000002569 0.000000470 0.000000076 30 6 -0.000002338 0.000000561 0.000000741 31 6 -0.000001583 0.000000299 0.000000922 32 1 -0.000000115 -0.000000134 -0.000001592 33 1 -0.000000557 0.000000110 0.000000594 34 1 -0.000000126 0.000000005 -0.000000431 35 1 -0.000000632 0.000000234 0.000001317 36 1 0.000001807 -0.000000202 0.000001479 37 1 0.000002556 -0.000000427 0.000000598 38 1 0.000003297 -0.000000651 -0.000000331 39 1 0.000001566 -0.000000458 -0.000001839 40 1 0.000000813 -0.000000225 -0.000000912 41 1 -0.000001639 0.000000249 -0.000000883 42 1 -0.000003218 0.000000629 0.000000124 43 1 -0.000002438 0.000000590 0.000001217 44 1 -0.000000012 0.000000102 0.000000896 45 1 0.000000480 -0.000000067 0.000000249 46 1 -0.000001028 0.000000212 0.000000184 47 1 -0.000001044 0.000000298 0.000001119 48 1 -0.000001643 0.000000363 0.000000719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003297 RMS 0.000001129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000279 RMS 0.000000037 Search for a local minimum. Step number 44 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 9 10 11 12 15 13 18 17 19 20 21 22 23 24 25 26 27 28 29 30 31 44 DE= 1.00D-11 DEPred=-1.02D-12 R=-9.81D+00 Trust test=-9.81D+00 RLast= 1.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 0 -1 -1 0 -1 -1 -1 1 1 1 1 1 1 1 0 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00170 0.00286 0.00318 0.00352 0.00562 Eigenvalues --- 0.00783 0.00896 0.01017 0.01346 0.01624 Eigenvalues --- 0.01653 0.01826 0.01898 0.02009 0.02048 Eigenvalues --- 0.02090 0.02121 0.02131 0.02174 0.02185 Eigenvalues --- 0.02189 0.02206 0.02214 0.02218 0.02230 Eigenvalues --- 0.02241 0.02255 0.02258 0.02263 0.02404 Eigenvalues --- 0.02464 0.02649 0.03443 0.03962 0.04537 Eigenvalues --- 0.04791 0.05090 0.05303 0.05557 0.05590 Eigenvalues --- 0.05626 0.05898 0.06316 0.06969 0.07082 Eigenvalues --- 0.07673 0.08378 0.09157 0.09370 0.12564 Eigenvalues --- 0.14922 0.15130 0.15598 0.15881 0.15994 Eigenvalues --- 0.15997 0.16002 0.16005 0.16009 0.16010 Eigenvalues --- 0.16027 0.16113 0.16130 0.16562 0.16782 Eigenvalues --- 0.18960 0.19956 0.20596 0.21646 0.22030 Eigenvalues --- 0.22063 0.22851 0.23055 0.23605 0.23725 Eigenvalues --- 0.24311 0.24486 0.24772 0.24968 0.25013 Eigenvalues --- 0.25029 0.25493 0.25702 0.26314 0.26536 Eigenvalues --- 0.28699 0.29552 0.30422 0.30838 0.31985 Eigenvalues --- 0.33611 0.33999 0.34380 0.34496 0.34560 Eigenvalues --- 0.34737 0.34864 0.35059 0.35298 0.35396 Eigenvalues --- 0.35420 0.35440 0.35465 0.35484 0.35536 Eigenvalues --- 0.35749 0.35951 0.36302 0.37305 0.38669 Eigenvalues --- 0.39133 0.40465 0.41502 0.42234 0.42325 Eigenvalues --- 0.43102 0.44318 0.45150 0.45230 0.45834 Eigenvalues --- 0.46563 0.46840 0.46969 0.47293 0.47657 Eigenvalues --- 0.47933 0.49167 0.49474 0.49992 0.50635 Eigenvalues --- 0.51876 0.53182 0.53655 0.54610 0.58472 Eigenvalues --- 0.62581 0.66107 1.22490 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-8.08941534D-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= 1.70028521D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29343 -0.00000 0.00000 -0.00000 -0.00000 3.29343 R2 3.23630 0.00000 0.00000 0.00000 0.00000 3.23630 R3 2.57181 0.00000 0.00000 0.00000 0.00000 2.57181 R4 2.54646 -0.00000 0.00000 -0.00000 -0.00000 2.54646 R5 2.66427 -0.00000 0.00000 -0.00000 -0.00000 2.66427 R6 1.84036 -0.00000 0.00000 -0.00000 -0.00000 1.84036 R7 2.56758 0.00000 0.00000 0.00000 0.00000 2.56758 R8 2.55043 -0.00000 0.00000 -0.00000 -0.00000 2.55043 R9 2.73185 0.00000 0.00000 0.00000 0.00000 2.73185 R10 2.50712 0.00000 0.00000 0.00000 0.00000 2.50712 R11 2.56879 0.00000 0.00000 0.00000 0.00000 2.56879 R12 2.49973 -0.00000 0.00000 -0.00000 -0.00000 2.49973 R13 2.47006 0.00000 0.00000 0.00000 0.00000 2.47006 R14 2.60583 0.00000 0.00000 0.00000 0.00000 2.60583 R15 2.20941 0.00000 0.00000 0.00000 0.00000 2.20941 R16 2.04362 0.00000 0.00000 0.00000 0.00000 2.04362 R17 2.04442 -0.00000 0.00000 -0.00000 -0.00000 2.04442 R18 2.93204 0.00000 0.00000 0.00000 0.00000 2.93204 R19 2.06360 -0.00000 0.00000 -0.00000 -0.00000 2.06360 R20 2.06472 0.00000 0.00000 0.00000 0.00000 2.06472 R21 2.95525 -0.00000 0.00000 -0.00000 -0.00000 2.95525 R22 2.87129 -0.00000 0.00000 -0.00000 -0.00000 2.87129 R23 2.88752 -0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83504 -0.00000 0.00000 -0.00000 -0.00000 2.83504 R25 2.06842 -0.00000 0.00000 -0.00000 -0.00000 2.06842 R26 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R27 2.06415 -0.00000 0.00000 -0.00000 -0.00000 2.06415 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59904 -0.00000 0.00000 -0.00000 -0.00000 2.59904 R30 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R31 2.76600 -0.00000 0.00000 0.00000 0.00000 2.76600 R32 2.69082 0.00000 0.00000 0.00000 0.00000 2.69082 R33 2.65355 -0.00000 0.00000 -0.00000 -0.00000 2.65355 R34 2.65227 0.00000 0.00000 0.00000 0.00000 2.65227 R35 2.61434 -0.00000 0.00000 -0.00000 -0.00000 2.61434 R36 2.05129 -0.00000 0.00000 -0.00000 -0.00000 2.05129 R37 2.65405 0.00000 0.00000 0.00000 0.00000 2.65405 R38 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R39 2.65152 0.00000 0.00000 0.00000 0.00000 2.65152 R40 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R41 2.05002 0.00000 0.00000 0.00000 0.00000 2.05002 R42 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R43 2.63747 -0.00000 0.00000 -0.00000 -0.00000 2.63747 R44 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R45 2.62044 -0.00000 0.00000 -0.00000 -0.00000 2.62044 R46 2.04571 -0.00000 0.00000 -0.00000 -0.00000 2.04571 R47 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R48 2.62837 0.00000 0.00000 0.00000 0.00000 2.62837 R49 2.04796 0.00000 0.00000 0.00000 0.00000 2.04796 R50 2.61740 0.00000 0.00000 0.00000 0.00000 2.61740 R51 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 A1 1.55976 0.00000 0.00000 0.00000 0.00000 1.55976 A2 1.85545 -0.00000 0.00000 -0.00000 -0.00000 1.85545 A3 1.91534 -0.00000 0.00000 -0.00000 -0.00000 1.91534 A4 2.12237 -0.00000 0.00000 -0.00000 -0.00000 2.12237 A5 2.23922 0.00000 0.00000 0.00000 0.00000 2.23922 A6 1.77466 -0.00000 0.00000 -0.00000 -0.00000 1.77466 A7 1.77889 0.00000 0.00000 0.00000 0.00000 1.77889 A8 1.95430 0.00000 0.00000 0.00000 0.00000 1.95430 A9 2.02333 -0.00000 0.00000 0.00000 0.00000 2.02333 A10 2.11342 -0.00000 0.00000 -0.00000 -0.00000 2.11342 A11 2.14639 0.00000 0.00000 0.00000 0.00000 2.14639 A12 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A13 2.13570 -0.00000 0.00000 -0.00000 -0.00000 2.13570 A14 2.21485 -0.00000 0.00000 0.00000 0.00000 2.21485 A15 1.96968 0.00000 0.00000 -0.00000 -0.00000 1.96968 A16 1.87661 -0.00000 0.00000 -0.00000 -0.00000 1.87661 A17 1.88667 -0.00000 0.00000 -0.00000 -0.00000 1.88667 A18 1.93263 0.00000 0.00000 0.00000 0.00000 1.93263 A19 1.90470 0.00000 0.00000 0.00000 0.00000 1.90470 A20 1.89148 -0.00000 0.00000 -0.00000 -0.00000 1.89148 A21 1.91701 0.00000 0.00000 0.00000 0.00000 1.91701 A22 1.92626 -0.00000 0.00000 -0.00000 -0.00000 1.92626 A23 1.86455 -0.00000 0.00000 -0.00000 -0.00000 1.86455 A24 1.90215 -0.00000 0.00000 0.00000 0.00000 1.90215 A25 1.92735 0.00000 0.00000 0.00000 0.00000 1.92735 A26 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A27 1.94031 -0.00000 0.00000 -0.00000 -0.00000 1.94031 A28 1.92533 0.00000 0.00000 -0.00000 -0.00000 1.92533 A29 1.87957 0.00000 0.00000 -0.00000 -0.00000 1.87957 A30 1.92365 0.00000 0.00000 0.00000 0.00000 1.92365 A31 1.90487 0.00000 0.00000 0.00000 0.00000 1.90487 A32 1.88875 -0.00000 0.00000 0.00000 0.00000 1.88875 A33 1.92521 -0.00000 0.00000 0.00000 0.00000 1.92521 A34 1.93271 0.00000 0.00000 0.00000 0.00000 1.93271 A35 1.93130 0.00000 0.00000 0.00000 0.00000 1.93130 A36 1.89386 -0.00000 0.00000 -0.00000 -0.00000 1.89386 A37 1.89067 -0.00000 0.00000 -0.00000 -0.00000 1.89067 A38 1.88891 -0.00000 0.00000 -0.00000 -0.00000 1.88891 A39 1.98721 -0.00000 0.00000 -0.00000 -0.00000 1.98721 A40 2.14041 0.00000 0.00000 0.00000 0.00000 2.14041 A41 2.15556 0.00000 0.00000 0.00000 0.00000 2.15556 A42 1.93217 -0.00000 0.00000 -0.00000 -0.00000 1.93217 A43 2.10206 0.00000 0.00000 0.00000 0.00000 2.10206 A44 2.24882 0.00000 0.00000 -0.00000 -0.00000 2.24882 A45 1.99131 -0.00000 0.00000 -0.00000 -0.00000 1.99131 A46 2.08862 0.00000 0.00000 -0.00000 -0.00000 2.08862 A47 2.20323 0.00000 0.00000 0.00000 0.00000 2.20323 A48 2.11570 -0.00000 0.00000 -0.00000 -0.00000 2.11570 A49 2.09698 -0.00000 0.00000 0.00000 0.00000 2.09698 A50 2.07051 0.00000 0.00000 0.00000 0.00000 2.07051 A51 2.11133 0.00000 0.00000 0.00000 0.00000 2.11133 A52 2.09679 -0.00000 0.00000 -0.00000 -0.00000 2.09679 A53 2.07501 -0.00000 0.00000 -0.00000 -0.00000 2.07501 A54 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A55 2.10046 0.00000 0.00000 0.00000 0.00000 2.10046 A56 2.09027 -0.00000 0.00000 -0.00000 -0.00000 2.09027 A57 2.09630 0.00000 0.00000 0.00000 0.00000 2.09630 A58 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A59 2.08865 -0.00000 0.00000 -0.00000 -0.00000 2.08865 A60 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A61 2.09015 0.00000 0.00000 0.00000 0.00000 2.09015 A62 2.10018 0.00000 0.00000 0.00000 0.00000 2.10018 A63 2.11057 -0.00000 0.00000 -0.00000 -0.00000 2.11057 A64 2.08041 0.00000 0.00000 0.00000 0.00000 2.08041 A65 2.09218 -0.00000 0.00000 0.00000 0.00000 2.09218 A66 2.10559 -0.00000 0.00000 0.00000 0.00000 2.10559 A67 2.13537 -0.00000 0.00000 -0.00000 -0.00000 2.13537 A68 2.04196 0.00000 0.00000 0.00000 0.00000 2.04196 A69 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A70 2.08961 -0.00000 0.00000 -0.00000 -0.00000 2.08961 A71 2.10131 -0.00000 0.00000 -0.00000 -0.00000 2.10131 A72 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 A73 2.07477 -0.00000 0.00000 -0.00000 -0.00000 2.07477 A74 2.13894 0.00000 0.00000 0.00000 0.00000 2.13894 A75 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 A76 2.10062 0.00000 0.00000 0.00000 0.00000 2.10062 A77 2.12043 -0.00000 0.00000 -0.00000 -0.00000 2.12043 A78 2.07978 -0.00000 0.00000 -0.00000 -0.00000 2.07978 A79 2.12032 0.00000 0.00000 0.00000 0.00000 2.12032 A80 2.08308 0.00000 0.00000 0.00000 0.00000 2.08308 A81 2.07722 0.00000 0.00000 0.00000 0.00000 2.07722 A82 2.05439 -0.00000 0.00000 -0.00000 -0.00000 2.05439 A83 2.15128 -0.00000 0.00000 -0.00000 -0.00000 2.15128 A84 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 A85 3.14204 0.00000 0.00000 0.00000 0.00000 3.14204 D1 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D2 3.13713 -0.00000 0.00000 -0.00000 -0.00000 3.13713 D3 0.00461 0.00000 0.00000 0.00000 0.00000 0.00461 D4 -3.12120 0.00000 0.00000 0.00000 0.00000 -3.12120 D5 1.22419 -0.00000 0.00000 -0.00000 -0.00000 1.22419 D6 -0.87347 0.00000 0.00000 -0.00000 -0.00000 -0.87347 D7 -2.96830 -0.00000 0.00000 -0.00000 -0.00000 -2.96830 D8 0.01029 -0.00000 0.00000 -0.00000 -0.00000 0.01029 D9 3.04138 -0.00000 0.00000 -0.00000 -0.00000 3.04138 D10 -0.01273 0.00000 0.00000 0.00000 0.00000 -0.01273 D11 -3.13694 -0.00000 0.00000 -0.00000 -0.00000 -3.13694 D12 -3.03435 0.00000 0.00000 0.00000 0.00000 -3.03435 D13 0.12462 -0.00000 0.00000 0.00000 0.00000 0.12462 D14 -1.34878 -0.00000 0.00000 -0.00000 -0.00000 -1.34878 D15 2.79803 -0.00000 0.00000 -0.00000 -0.00000 2.79803 D16 0.75942 0.00000 0.00000 -0.00000 -0.00000 0.75942 D17 1.66016 0.00000 0.00000 -0.00000 -0.00000 1.66016 D18 -0.47621 -0.00000 0.00000 -0.00000 -0.00000 -0.47621 D19 -2.51482 0.00000 0.00000 -0.00000 -0.00000 -2.51482 D20 -0.00504 0.00000 0.00000 0.00000 0.00000 -0.00504 D21 3.12658 0.00000 0.00000 0.00000 0.00000 3.12658 D22 -0.00218 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D23 -3.13359 0.00000 0.00000 0.00000 0.00000 -3.13359 D24 0.00880 -0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D26 -0.00480 0.00000 0.00000 0.00000 0.00000 -0.00480 D27 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D28 0.00854 0.00000 0.00000 0.00000 0.00000 0.00854 D29 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D30 1.22226 0.00000 0.00000 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-3.09781 -0.00000 0.00000 -0.00000 -0.00000 -3.09781 D50 2.10238 -0.00000 0.00000 -0.00000 -0.00000 2.10238 D51 -1.01379 0.00000 0.00000 -0.00000 -0.00000 -1.01379 D52 -2.07633 0.00000 0.00000 -0.00000 -0.00000 -2.07633 D53 1.09069 0.00000 0.00000 0.00000 0.00000 1.09069 D54 1.02127 0.00000 0.00000 -0.00000 -0.00000 1.02127 D55 3.11804 0.00000 0.00000 -0.00000 -0.00000 3.11804 D56 -1.07059 0.00000 0.00000 -0.00000 -0.00000 -1.07059 D57 -1.11919 0.00000 0.00000 -0.00000 -0.00000 -1.11919 D58 0.97758 0.00000 0.00000 -0.00000 -0.00000 0.97758 D59 3.07213 0.00000 0.00000 -0.00000 -0.00000 3.07213 D60 3.09202 -0.00000 0.00000 -0.00000 -0.00000 3.09202 D61 -1.09440 -0.00000 0.00000 -0.00000 -0.00000 -1.09440 D62 1.00015 -0.00000 0.00000 -0.00000 -0.00000 1.00015 D63 2.27976 0.00000 0.00000 -0.00000 -0.00000 2.27976 D64 -0.86683 0.00000 0.00000 -0.00000 -0.00000 -0.86683 D65 -1.85419 -0.00000 0.00000 -0.00000 -0.00000 -1.85419 D66 1.28241 -0.00000 0.00000 -0.00000 -0.00000 1.28241 D67 0.22762 0.00000 0.00000 -0.00000 -0.00000 0.22762 D68 -2.91896 0.00000 0.00000 -0.00000 -0.00000 -2.91896 D69 -0.00835 -0.00000 0.00000 -0.00000 -0.00000 -0.00835 D70 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D71 3.11576 -0.00000 0.00000 -0.00000 -0.00000 3.11576 D72 -0.01792 0.00000 0.00000 0.00000 0.00000 -0.01792 D73 3.00566 0.00000 0.00000 0.00000 0.00000 3.00566 D74 -0.13636 0.00000 0.00000 0.00000 0.00000 -0.13636 D75 -0.14424 -0.00000 0.00000 0.00000 0.00000 -0.14424 D76 2.99693 -0.00000 0.00000 0.00000 0.00000 2.99693 D77 3.13683 -0.00000 0.00000 -0.00000 -0.00000 3.13683 D78 -0.01617 0.00000 0.00000 0.00000 0.00000 -0.01617 D79 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00435 D80 3.12584 0.00000 0.00000 0.00000 0.00000 3.12584 D81 -3.13824 0.00000 0.00000 -0.00000 -0.00000 -3.13824 D82 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D83 0.00294 0.00000 0.00000 0.00000 0.00000 0.00294 D84 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D85 0.00278 0.00000 0.00000 0.00000 0.00000 0.00278 D86 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D87 -3.12754 -0.00000 0.00000 -0.00000 -0.00000 -3.12754 D88 0.00874 -0.00000 0.00000 -0.00000 -0.00000 0.00874 D89 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 D90 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 D91 0.00385 -0.00000 0.00000 -0.00000 -0.00000 0.00385 D92 -3.13606 -0.00000 0.00000 -0.00000 -0.00000 -3.13606 D93 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D94 0.00192 -0.00000 0.00000 -0.00000 -0.00000 0.00192 D95 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D96 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D97 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 D98 -3.13546 -0.00000 0.00000 -0.00000 -0.00000 -3.13546 D99 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D100 0.00425 -0.00000 0.00000 0.00000 0.00000 0.00425 D101 -3.12359 0.00000 0.00000 0.00000 0.00000 -3.12359 D102 0.01418 0.00000 0.00000 0.00000 0.00000 0.01418 D103 -0.00610 -0.00000 0.00000 -0.00000 -0.00000 -0.00610 D104 3.13166 -0.00000 0.00000 -0.00000 -0.00000 3.13166 D105 0.00815 -0.00000 0.00000 -0.00000 -0.00000 0.00815 D106 3.12315 -0.00000 0.00000 -0.00000 -0.00000 3.12315 D107 -3.10889 -0.00000 0.00000 0.00000 0.00000 -3.10889 D108 0.00611 -0.00000 0.00000 0.00000 0.00000 0.00611 D109 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D110 0.00122 0.00000 0.00000 0.00000 0.00000 0.00122 D111 0.00450 0.00000 0.00000 0.00000 0.00000 0.00450 D112 -3.13652 0.00000 0.00000 0.00000 0.00000 -3.13652 D113 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 D114 -0.00044 0.00000 0.00000 -0.00000 -0.00000 -0.00044 D115 0.00402 -0.00000 0.00000 0.00000 0.00000 0.00402 D116 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D117 -0.00409 0.00000 0.00000 -0.00000 -0.00000 -0.00409 D118 3.13194 -0.00000 0.00000 -0.00000 -0.00000 3.13194 D119 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 3.11434 0.00000 0.00000 0.00000 0.00000 3.11434 D122 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D123 -0.02181 0.00000 0.00000 0.00000 0.00000 -0.02181 D124 -3.13714 0.00000 0.00000 0.00000 0.00000 -3.13714 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000004 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-5.375462D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7428 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7126 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3609 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3475 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4099 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9739 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3587 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3496 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4456 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3267 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3593 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3228 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3071 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3789 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1692 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0814 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0819 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5516 -DE/DX = 0.0 ! ! R19 R(12,44) 1.092 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0926 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5639 -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) 1.5002 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0946 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0925 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0923 -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) 1.4637 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4239 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4042 -DE/DX = 0.0 ! ! R34 R(20,25) 1.4035 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3835 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0855 -DE/DX = 0.0 ! ! R37 R(22,23) 1.4045 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0847 -DE/DX = 0.0 ! ! R39 R(23,24) 1.4031 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3849 -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) 1.3951 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3867 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0825 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3867 -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) 1.084 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.3675 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.3095 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.741 -DE/DX = 0.0 ! ! A4 A(6,5,12) 121.6031 -DE/DX = 0.0 ! ! A5 A(11,5,12) 128.2981 -DE/DX = 0.0 ! ! A6 A(5,6,10) 101.6804 -DE/DX = 0.0 ! ! A7 A(10,7,11) 101.9227 -DE/DX = 0.0 ! ! A8 A(16,8,18) 111.973 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.928 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.0901 -DE/DX = 0.0 ! ! A11 A(7,10,32) 122.9793 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.7234 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.3665 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.9016 -DE/DX = 0.0 ! ! A15 A(5,12,13) 112.8543 -DE/DX = 0.0 ! ! A16 A(5,12,44) 107.5216 -DE/DX = 0.0 ! ! A17 A(5,12,45) 108.098 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.7316 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.1314 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.3735 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.8363 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.3667 -DE/DX = 0.0 ! ! A23 A(4,13,26) 106.8307 -DE/DX = 0.0 ! ! A24 A(12,13,14) 108.9852 -DE/DX = 0.0 ! ! A25 A(12,13,26) 110.4288 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.3792 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.1713 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.3131 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.6912 -DE/DX = 0.0 ! ! A30 A(15,14,16) 110.2172 -DE/DX = 0.0 ! ! A31 A(15,14,35) 109.1411 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.2173 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.3062 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.7363 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.6553 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.5101 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.3273 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.2267 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.8585 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.6364 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.5045 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.7052 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.4393 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.8481 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.0937 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.6692 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.2356 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.2206 -DE/DX = 0.0 ! ! A49 A(18,20,25) 120.1481 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.6313 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.9705 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.1369 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.8894 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.8884 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.3473 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.7636 -DE/DX = 0.0 ! ! A57 A(19,23,22) 120.1093 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.2198 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.6709 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.9115 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.7568 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.3316 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.927 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.1989 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.8732 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.6415 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.3476 -DE/DX = 0.0 ! ! A68 A(27,26,31) 116.9958 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.8778 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.7258 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.396 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.5724 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.8755 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.5521 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.151 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.3566 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.4917 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.1625 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.4852 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.3515 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.0161 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.7078 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.2594 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9616 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0256 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.0054 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 179.7446 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.2639 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.8316 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 70.1409 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -50.0463 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -170.0712 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.5897 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 174.2583 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.7292 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.7333 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -173.8556 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 7.1404 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -77.2795 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 160.3152 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 43.5118 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 95.1203 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -27.285 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -144.0884 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.2889 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.1397 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.1247 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.5414 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.5043 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.4524 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.2748 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) 179.9887 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.4892 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) -179.9314 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 70.0304 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) -168.9473 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -47.5396 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) -169.3816 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -48.3592 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 73.0485 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -50.1699 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 70.8524 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) -167.7399 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -56.9064 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 65.6777 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -176.4194 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) -177.6039 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -55.0198 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 62.8832 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 60.9582 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -176.4577 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -58.5547 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) 1.0519 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -177.4912 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 120.4574 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -58.0857 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -118.965 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 62.4918 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 58.5146 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 178.6504 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -61.3405 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.1248 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 56.0109 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 176.02 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 177.1595 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -62.7048 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 57.3043 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 130.6206 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -49.6655 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -106.2374 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 73.4765 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 13.0418 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -167.2443 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.4785 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) 179.9745 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 178.5202 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.0268 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 172.2115 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -7.8126 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -8.2645 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 171.7114 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.727 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -0.9265 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.2492 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 179.0973 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.808 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) -0.1567 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.1685 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.8198 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.1594 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8552 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -179.1951 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.5006 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.918 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0142 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.2205 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.6833 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) -179.9972 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.1102 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.0936 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) -179.9861 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) 0.0005 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.6485 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.8923 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2434 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -178.9685 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.8124 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) -0.3498 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.4311 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) 0.4671 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 178.9435 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -178.1262 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.3502 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) -179.963 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) 0.0701 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.2576 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.7093 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.7362 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) -0.0255 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.2306 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.9413 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) -0.2345 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) 179.4468 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9418 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) -0.2605 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 178.4384 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) -0.0567 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -1.2497 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) -179.7448 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889674 8.119407 6.736368 2 9 0 -1.800403 10.944558 2.998097 3 9 0 2.388506 9.343132 -0.059905 4 8 0 1.183679 8.321244 4.464980 5 7 0 1.090543 11.287195 4.951609 6 7 0 2.380328 11.054774 5.310099 7 7 0 2.211472 12.976310 4.100031 8 7 0 -0.463713 7.306566 6.529693 9 7 0 3.547364 3.961499 12.095934 10 6 0 2.999984 12.099133 4.775775 11 6 0 1.016204 12.424399 4.228600 12 6 0 0.045005 10.325132 5.218333 13 6 0 0.055820 9.132674 4.225716 14 6 0 -1.258605 8.305598 4.409739 15 6 0 -1.273267 7.081875 3.494808 16 6 0 -1.412805 7.884441 5.841368 17 6 0 -2.155792 7.391281 8.101711 18 6 0 -0.861303 7.022424 7.819143 19 6 0 2.796129 4.484016 11.368212 20 6 0 0.074056 6.373918 8.739456 21 6 0 -0.235424 6.215456 10.099929 22 6 0 0.650157 5.596687 10.964109 23 6 0 1.880378 5.120060 10.482545 24 6 0 2.202558 5.275749 9.125814 25 6 0 1.307171 5.895385 8.270083 26 6 0 0.169786 9.633871 2.795873 27 6 0 1.242636 9.248763 1.990500 28 6 0 1.342337 9.732674 0.694829 29 6 0 0.408849 10.600435 0.148575 30 6 0 -0.661893 10.997113 0.942733 31 6 0 -0.758881 10.511882 2.236392 32 1 0 4.067036 12.233460 4.889197 33 1 0 0.080187 12.804400 3.841430 34 1 0 1.025747 7.877946 5.317613 35 1 0 -2.100002 8.956512 4.152017 36 1 0 -2.712276 7.262738 9.018870 37 1 0 -1.175975 6.589503 10.492051 38 1 0 0.401742 5.481733 12.013709 39 1 0 3.152314 4.907918 8.752311 40 1 0 1.554402 6.010293 7.220368 41 1 0 1.994363 8.576084 2.383322 42 1 0 0.522283 10.957522 -0.868334 43 1 0 -1.417956 11.680536 0.573516 44 1 0 -0.908601 10.855468 5.175075 45 1 0 0.182926 9.946826 6.234031 46 1 0 -0.411533 6.443132 3.702126 47 1 0 -2.183084 6.496686 3.646178 48 1 0 -1.232134 7.384600 2.445329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810682 0.000000 3 F 8.691721 5.427974 0.000000 4 O 4.668205 4.235359 4.792750 0.000000 5 N 5.390953 3.505877 5.529861 3.007050 0.000000 6 N 6.198673 4.778704 5.636198 3.101352 1.358705 7 N 7.520736 4.630056 5.525975 4.781128 2.198813 8 N 2.566848 5.243462 7.463616 2.829578 4.555378 9 N 9.351395 12.654341 13.344263 9.100870 10.523458 10 C 7.373616 5.247561 5.599397 4.203333 2.082337 11 C 6.330698 3.411355 5.456070 4.113370 1.349630 12 C 3.972655 2.952738 5.857996 2.424806 1.445634 13 C 4.000752 2.869762 4.883878 1.409870 2.497905 14 C 2.847500 3.041445 5.861366 2.442958 3.834323 15 C 3.767885 3.930002 5.581922 2.917851 5.039304 16 C 1.742807 4.195085 7.169572 2.971021 4.317077 17 C 1.712575 6.228880 9.543183 5.024212 5.969923 18 C 2.547560 6.285502 8.833252 4.137547 5.497338 19 C 8.185255 11.529333 12.424936 8.060950 9.506054 20 C 3.980300 7.574137 9.570876 4.826436 6.286599 21 C 4.688668 8.674651 10.949410 6.180683 7.347511 22 C 6.063688 9.902642 11.772281 7.067286 8.290114 23 C 6.766338 10.172998 11.368192 6.851573 8.321578 24 C 6.302910 9.257862 10.047668 5.660082 7.402571 25 C 4.991199 7.933788 9.079920 4.514294 6.334889 26 C 5.213578 2.374961 3.628046 2.353059 2.868531 27 C 6.393332 3.626439 2.350763 2.643259 3.598125 28 C 7.550678 4.080505 1.347530 4.028814 4.538734 29 C 7.773980 3.622015 2.354425 4.942310 4.899539 30 C 6.841813 2.350211 3.611907 4.792978 4.384777 31 C 5.523947 1.360945 4.067555 3.679543 3.375482 32 H 8.290554 6.297965 5.972024 4.878437 3.123912 33 H 6.256988 2.776120 5.703431 4.658884 2.134298 34 H 4.171533 4.771937 5.737733 0.973878 3.429451 35 H 2.828992 2.318106 6.167372 3.359177 4.031254 36 H 2.444415 7.115968 10.619330 6.085787 6.870246 37 H 4.402559 8.689980 11.473089 6.700184 7.609330 38 H 6.755818 10.769083 12.830814 8.102935 9.167938 39 H 7.133254 9.699557 9.894932 5.823017 7.706583 40 H 4.942917 7.309532 8.050212 3.615258 5.762649 41 H 6.558306 4.515293 2.590959 2.248433 3.842279 42 H 8.804990 4.510469 2.596652 5.985954 5.856905 43 H 7.268311 2.562523 4.511523 5.761670 5.061125 44 H 3.721333 2.354247 6.368916 3.362165 2.057401 45 H 3.610080 3.924325 6.696466 2.602607 2.065179 46 H 4.261186 4.763135 5.513900 2.579525 5.223254 47 H 3.561147 4.511099 6.537334 3.915934 5.947248 48 H 4.658368 3.647161 4.818826 3.285185 5.187149 6 7 8 9 10 6 N 0.000000 7 N 2.277076 0.000000 8 N 4.860560 6.723531 0.000000 9 N 9.885549 12.123773 7.632906 0.000000 10 C 1.326711 1.359345 6.167830 10.959263 0.000000 11 C 2.215028 1.322801 5.803223 11.828880 2.083407 12 C 2.448374 3.601795 3.330195 10.003186 3.474887 13 C 3.205260 4.408647 2.985447 10.043518 4.215512 14 C 4.648704 5.826912 2.474697 10.052170 5.714934 15 C 5.694556 6.874159 3.149030 10.341886 6.713749 16 C 4.972033 6.488048 1.307098 8.894512 6.194500 17 C 6.464569 8.141190 2.311179 7.761649 7.733547 18 C 5.750071 7.663061 1.378947 6.862692 7.067150 19 C 8.946982 11.193183 6.481098 1.169169 10.074314 20 C 6.244181 8.347718 2.458064 5.399035 7.553139 21 C 7.294081 9.364572 3.740216 4.834650 8.569255 22 C 8.046865 10.198633 4.881438 3.514068 9.278953 23 C 7.888281 10.127526 5.089265 2.593092 9.084504 24 C 6.927367 9.195500 4.239465 3.515304 8.131255 25 C 6.044209 8.267200 2.855945 4.836891 7.318627 26 C 3.636866 4.128100 4.445119 11.405041 4.243530 27 C 3.946614 4.391284 5.223795 11.635580 4.355530 28 C 4.911832 4.782465 6.572173 12.967412 5.000204 29 C 5.543869 4.950579 7.233920 14.023734 5.510994 30 C 5.322811 4.705527 6.698771 13.842384 5.414426 31 C 4.426854 4.285972 5.365967 12.596103 4.805923 32 H 2.100344 2.148889 6.891531 10.983281 1.081438 33 H 3.241732 2.153788 6.144002 12.583920 3.145730 34 H 3.453576 5.374176 2.003523 8.224521 4.691441 35 H 5.081065 5.894938 3.324621 10.952110 6.022873 36 H 7.353171 9.004619 3.354691 7.716838 8.603748 37 H 7.709640 9.650078 4.089226 5.638153 8.970533 38 H 8.939350 11.048534 5.844096 3.494682 10.145370 39 H 7.087216 9.360975 4.875367 3.497368 8.218858 40 H 5.456929 7.661177 2.496026 5.651601 6.718610 41 H 3.854724 4.728236 4.984597 10.864669 4.375726 42 H 6.452505 5.622590 8.308579 15.038873 6.268831 43 H 6.103586 5.223801 7.451056 14.731057 6.111661 44 H 3.297727 3.922823 3.824607 10.736885 4.121065 45 H 2.628645 4.224538 2.734325 9.028039 3.833373 46 H 5.625594 7.051305 2.956920 9.606632 6.691899 47 H 6.661045 7.842425 3.453520 10.519676 7.715413 48 H 5.892959 6.772273 4.156752 11.300238 6.750453 11 12 13 14 15 11 C 0.000000 12 C 2.515894 0.000000 13 C 3.428965 1.551567 0.000000 14 C 4.708724 2.536087 1.563851 0.000000 15 C 5.858557 3.902191 2.550780 1.528009 0.000000 16 C 5.395584 2.910387 2.515010 1.500237 2.483934 17 C 7.098931 4.665282 4.790304 3.907887 4.700866 18 C 6.752657 4.300405 4.266965 3.664481 4.344321 19 C 10.825520 8.916745 8.951791 8.914354 9.235765 20 C 7.605511 5.292565 5.290077 4.924817 5.461027 21 C 8.636553 6.387335 6.565162 6.147670 6.742064 22 C 9.597850 7.465812 7.632980 7.344477 7.854668 23 C 9.654636 7.627142 7.653626 7.541873 7.913449 24 C 8.746048 6.739415 6.595098 6.587944 6.859423 25 C 7.684157 5.525296 5.329430 5.224423 5.556049 26 C 3.249027 2.522245 1.519420 2.531634 3.013900 27 C 3.891662 3.607187 2.533416 3.605340 3.645286 28 C 4.454132 4.743012 3.805560 4.754155 4.659184 29 C 4.510247 5.090247 4.347646 5.119003 5.138779 30 C 3.956018 4.385433 3.843075 4.429497 4.713380 31 C 3.282917 3.094039 2.554087 3.137012 3.689600 32 H 3.127367 4.463942 5.113212 6.634789 7.549966 33 H 1.081863 2.836172 3.691861 4.728060 5.890609 34 H 4.675070 2.638263 1.925445 2.495072 3.040035 35 H 4.662923 2.758841 2.164263 1.094559 2.151669 36 H 7.968123 5.605794 5.842374 4.944168 5.711280 37 H 8.836429 6.577067 6.874008 6.320311 7.015219 38 H 10.449215 8.352419 8.608244 8.279573 8.828238 39 H 9.029088 7.175694 6.922926 7.061046 7.207857 40 H 7.097964 4.990417 4.578532 4.591413 4.798312 41 H 4.378513 3.859592 2.731695 3.842047 3.761046 42 H 5.326765 6.138015 5.431114 6.169466 6.105870 43 H 4.453999 5.054869 4.690648 5.111967 5.450006 44 H 2.657486 1.092012 2.190755 2.685158 4.146840 45 H 3.294613 1.092602 2.170789 2.845994 4.222770 46 H 6.171804 4.192521 2.779605 2.164955 1.092502 47 H 6.761098 4.700324 3.506706 2.170219 1.092303 48 H 5.799539 4.238792 2.807911 2.169757 1.093041 16 17 18 19 20 16 C 0.000000 17 C 2.429895 0.000000 18 C 2.226842 1.375355 0.000000 19 C 7.734599 6.606341 5.693524 0.000000 20 C 3.590453 2.532581 1.463704 4.229867 0.000000 21 C 4.723037 3.010523 2.498980 3.714397 1.404199 22 C 5.977634 4.391724 3.769357 2.450823 2.425915 23 C 6.326720 5.207445 4.269603 1.423923 2.805944 24 C 5.537483 4.951714 3.761051 2.451023 2.426061 25 C 4.153706 3.775999 2.485124 3.715826 1.403523 26 C 3.852289 6.212039 5.754654 10.339423 6.779575 27 C 4.872568 7.235085 6.584544 10.632857 7.428238 28 C 6.123204 8.519444 7.934566 11.982613 8.809415 29 C 6.565282 8.951448 8.558800 12.999613 9.580123 30 C 5.852283 8.153817 7.944995 12.769846 9.094198 31 C 4.508537 6.789070 6.584369 11.504929 7.752829 32 H 7.060400 8.514137 7.747774 10.180704 8.068619 33 H 5.516772 7.242338 7.080950 11.543725 8.083427 34 H 2.494172 4.255612 3.248158 7.159802 3.857049 35 H 2.115534 4.248899 4.326995 9.800449 5.695693 36 H 3.488790 1.080452 2.218827 6.601760 2.937978 37 H 4.833405 2.704924 2.725963 4.580212 2.163479 38 H 6.867560 5.048869 4.643640 2.673050 3.409414 39 H 6.178478 5.896301 4.631529 2.673854 3.409545 40 H 3.770728 4.055790 2.686740 4.590863 2.152040 41 H 4.903595 7.164322 6.333785 9.905357 6.995538 42 H 7.629449 10.017578 9.636990 14.028889 10.654575 43 H 6.493121 8.695736 8.631743 13.640890 9.852354 44 H 3.086287 4.703326 4.656776 9.626805 5.809881 45 H 2.637039 3.935561 3.486420 7.939203 4.365167 46 H 2.766997 4.826777 4.181830 8.537921 5.061154 47 H 2.708884 4.544538 4.408758 9.406020 5.572363 48 H 3.437377 5.731304 5.398756 10.210687 6.507199 21 22 23 24 25 21 C 0.000000 22 C 1.383451 0.000000 23 C 2.413070 1.404465 0.000000 24 C 2.788495 2.427402 1.403124 0.000000 25 C 2.414618 2.789026 2.413438 1.384898 0.000000 26 C 8.074588 9.124127 9.076648 7.949437 6.725838 27 C 8.783419 9.706408 9.464023 8.223078 7.119162 28 C 10.164450 11.092503 10.833516 9.575263 8.491790 29 C 10.893694 11.919375 11.789438 10.590585 9.428858 30 C 10.339263 11.459235 11.489600 10.387585 9.143025 31 C 8.975995 10.115215 10.199827 9.146111 7.873121 32 H 9.048716 9.624260 9.309537 8.356731 7.695352 33 H 9.092997 10.149313 10.314756 9.439797 8.297768 34 H 5.217755 6.101486 5.917166 4.760117 3.567468 35 H 6.809383 8.078144 8.404605 7.536491 6.159367 36 H 2.898324 4.226776 5.275025 5.302372 4.311182 37 H 1.085498 2.131497 3.391260 3.873891 3.403667 38 H 2.146366 1.084704 2.159082 3.409590 3.873712 39 H 3.873306 3.409875 2.157901 1.084823 2.147601 40 H 3.396681 3.873543 3.397143 2.142519 1.084541 41 H 8.372009 9.182244 8.806504 7.509778 6.504793 42 H 11.973475 12.990828 12.835998 11.618471 10.476257 43 H 11.046177 12.216986 12.333196 11.281455 10.006570 44 H 6.799784 7.974799 8.297141 7.511386 6.252291 45 H 5.389184 6.443265 6.650480 5.853229 4.671575 46 H 6.404274 7.387832 7.278561 6.132915 4.911232 47 H 6.747101 7.898695 8.071106 7.123971 5.824427 48 H 7.807254 8.905575 8.911381 7.802131 6.526377 26 27 28 29 30 26 C 0.000000 27 C 1.395687 0.000000 28 C 2.408116 1.386677 0.000000 29 C 2.828354 2.432058 1.386652 0.000000 30 C 2.446272 2.789583 2.382688 1.390873 0.000000 31 C 1.395114 2.379496 2.720055 2.393829 1.385067 32 H 5.131123 5.028727 5.592016 6.206658 6.282189 33 H 3.339681 4.173701 4.574890 4.313079 3.495627 34 H 3.189845 3.604977 4.991029 5.874645 5.631776 35 H 2.729447 3.991340 4.940068 5.002436 4.065921 36 H 7.256323 8.305636 9.582803 9.978164 9.130915 37 H 8.385129 9.230260 10.592779 11.206548 10.529994 38 H 10.112495 10.740686 12.127335 12.922173 12.414397 39 H 8.167574 8.259050 9.564377 10.675000 10.612068 40 H 5.884185 6.159253 7.515566 8.508346 8.317995 41 H 2.148998 1.082543 2.147987 3.406750 3.871999 42 H 3.911870 3.407594 2.148539 1.083736 2.164210 43 H 3.413010 3.872998 3.380548 2.164350 1.083983 44 H 2.883715 4.165433 5.138092 5.202539 4.241892 45 H 3.452396 4.429202 5.663290 6.124624 5.460280 46 H 3.367498 3.679335 4.789674 5.530273 5.330636 47 H 4.012598 4.695822 5.622336 5.982649 5.465938 48 H 2.673477 3.131526 3.899436 4.278960 3.953887 31 32 33 34 35 31 C 0.000000 32 H 5.769807 0.000000 33 H 2.921612 4.161580 0.000000 34 H 4.429044 5.329492 5.229068 0.000000 35 H 2.808451 7.022406 4.433501 3.506027 0.000000 36 H 7.770114 9.365966 8.081692 5.296281 5.189413 37 H 9.149585 9.525512 9.188778 5.769096 6.830270 38 H 11.056462 10.477541 10.977750 7.139252 8.952040 39 H 9.442408 8.332103 9.793322 5.014031 8.070976 40 H 7.103210 7.104611 7.729840 2.718102 5.607999 41 H 3.368865 4.894056 4.865059 3.167913 4.476252 42 H 3.388112 6.880585 5.078216 6.928434 6.007025 43 H 2.136654 7.001141 3.766532 6.552696 4.548754 44 H 2.962486 5.170836 2.560205 3.553541 2.464167 45 H 4.145769 4.703571 3.728381 2.414629 3.244575 46 H 4.338635 7.415835 6.381765 2.595045 3.061112 47 H 4.487499 8.574361 6.704310 3.872747 2.512671 48 H 3.169781 7.587169 5.748522 3.686655 2.477273 36 37 38 39 40 36 H 0.000000 37 H 2.232427 0.000000 38 H 4.673131 2.455970 0.000000 39 H 6.325318 4.958680 4.304837 0.000000 40 H 4.796641 4.300506 4.958238 2.472935 0.000000 41 H 8.240620 8.930231 10.239912 7.440451 5.493074 42 H 11.039501 12.289101 13.998065 11.664973 9.537685 43 H 9.618534 11.151435 13.138283 11.560641 9.228608 44 H 5.561987 6.822036 8.795507 8.041206 5.807351 45 H 4.831340 5.590077 7.306820 6.367857 4.283702 46 H 5.850892 6.834389 8.406433 6.368851 4.053427 47 H 5.452770 6.920178 8.816294 7.554023 5.194248 48 H 6.739221 8.086103 9.891630 8.070648 5.696885 41 42 43 44 45 41 H 0.000000 42 H 4.290866 0.000000 43 H 4.955496 2.523135 0.000000 44 H 4.627815 6.211331 4.702608 0.000000 45 H 4.470816 7.181940 6.132699 1.771567 0.000000 46 H 3.475207 6.491597 6.183162 4.678179 4.363461 47 H 4.834228 6.899194 6.074452 4.791744 4.919192 48 H 3.440023 5.179200 4.689699 4.427539 4.787657 46 47 48 46 H 0.000000 47 H 1.773243 0.000000 48 H 1.771804 1.770518 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): 0.2419190 0.0696877 0.0645811 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.59238 -24.54441 -24.53179 -18.99265 -14.28250 Alpha occ. eigenvalues -- -14.21631 -14.21374 -14.19677 -14.18643 -10.15794 Alpha occ. eigenvalues -- -10.15453 -10.15349 -10.14754 -10.12916 -10.12242 Alpha occ. eigenvalues -- -10.11900 -10.11530 -10.11250 -10.10958 -10.10869 Alpha occ. eigenvalues -- -10.10366 -10.10066 -10.09482 -10.09481 -10.09412 Alpha occ. eigenvalues -- -10.08851 -10.08641 -10.08529 -10.08380 -10.08004 Alpha occ. eigenvalues -- -10.06574 -7.94650 -5.85795 -5.85378 -5.84992 Alpha occ. eigenvalues -- -1.21446 -1.20536 -1.04535 -1.01466 -0.95175 Alpha occ. eigenvalues -- -0.87624 -0.87287 -0.84673 -0.84575 -0.81411 Alpha occ. eigenvalues -- -0.79656 -0.78489 -0.77082 -0.74734 -0.73704 Alpha occ. eigenvalues -- -0.72641 -0.70943 -0.70199 -0.64328 -0.63321 Alpha occ. eigenvalues -- -0.61532 -0.60006 -0.59704 -0.58972 -0.57455 Alpha occ. eigenvalues -- -0.56266 -0.55941 -0.53167 -0.52810 -0.51113 Alpha occ. eigenvalues -- -0.50525 -0.50049 -0.49165 -0.48215 -0.46787 Alpha occ. eigenvalues -- -0.45634 -0.44882 -0.44038 -0.43806 -0.43050 Alpha occ. eigenvalues -- -0.42852 -0.42160 -0.41848 -0.41198 -0.40602 Alpha occ. eigenvalues -- -0.40545 -0.40377 -0.39810 -0.39384 -0.39001 Alpha occ. eigenvalues -- -0.38104 -0.37976 -0.37687 -0.37285 -0.35545 Alpha occ. eigenvalues -- -0.35232 -0.34991 -0.34434 -0.33872 -0.33568 Alpha occ. eigenvalues -- -0.32993 -0.32870 -0.32644 -0.31619 -0.31270 Alpha occ. eigenvalues -- -0.30752 -0.30243 -0.28633 -0.27582 -0.26887 Alpha occ. eigenvalues -- -0.26421 -0.25938 -0.25507 -0.25018 -0.24878 Alpha occ. eigenvalues -- -0.23522 -0.22299 -0.21706 Alpha virt. eigenvalues -- -0.09191 -0.06389 -0.04841 -0.04459 -0.02838 Alpha virt. eigenvalues -- -0.02309 -0.01456 -0.00011 0.00165 0.02027 Alpha virt. eigenvalues -- 0.05777 0.06641 0.07266 0.08191 0.08859 Alpha virt. eigenvalues -- 0.09629 0.10514 0.11074 0.11122 0.11652 Alpha virt. eigenvalues -- 0.12533 0.12638 0.12961 0.13868 0.14486 Alpha virt. eigenvalues -- 0.14685 0.14883 0.15282 0.15839 0.15987 Alpha virt. eigenvalues -- 0.16938 0.17114 0.17390 0.18339 0.19309 Alpha virt. eigenvalues -- 0.20298 0.20362 0.20837 0.21379 0.21946 Alpha virt. eigenvalues -- 0.22968 0.23777 0.24576 0.24844 0.25751 Alpha virt. eigenvalues -- 0.26592 0.28084 0.28501 0.28552 0.30278 Alpha virt. eigenvalues -- 0.31181 0.31202 0.32106 0.33250 0.34473 Alpha virt. eigenvalues -- 0.36083 0.36809 0.37877 0.38227 0.39071 Alpha virt. eigenvalues -- 0.40511 0.41768 0.43383 0.43759 0.46654 Alpha virt. eigenvalues -- 0.47304 0.48148 0.48927 0.49480 0.50112 Alpha virt. eigenvalues -- 0.50196 0.50985 0.51593 0.51942 0.52748 Alpha virt. eigenvalues -- 0.53213 0.53752 0.54028 0.54449 0.54852 Alpha virt. eigenvalues -- 0.55318 0.55825 0.55920 0.56447 0.56943 Alpha virt. eigenvalues -- 0.57248 0.57532 0.58147 0.58316 0.58692 Alpha virt. eigenvalues -- 0.58964 0.59306 0.60102 0.60555 0.60852 Alpha virt. eigenvalues -- 0.61639 0.61773 0.62981 0.63718 0.64001 Alpha virt. eigenvalues -- 0.64466 0.64787 0.65038 0.65614 0.67523 Alpha virt. eigenvalues -- 0.67907 0.68314 0.69222 0.69881 0.70910 Alpha virt. eigenvalues -- 0.71346 0.71781 0.72938 0.73769 0.74322 Alpha virt. eigenvalues -- 0.74998 0.75407 0.76132 0.76342 0.77121 Alpha virt. eigenvalues -- 0.77378 0.77872 0.78203 0.78569 0.79485 Alpha virt. eigenvalues -- 0.79693 0.79909 0.80220 0.80688 0.81442 Alpha virt. eigenvalues -- 0.82344 0.82641 0.83028 0.83765 0.84273 Alpha virt. eigenvalues -- 0.84423 0.84802 0.85129 0.86180 0.86439 Alpha virt. eigenvalues -- 0.86746 0.87423 0.87601 0.87821 0.88977 Alpha virt. eigenvalues -- 0.90761 0.91256 0.91963 0.92685 0.93333 Alpha virt. eigenvalues -- 0.93836 0.94685 0.95095 0.96529 0.97903 Alpha virt. eigenvalues -- 0.98632 0.98999 1.00233 1.01037 1.01504 Alpha virt. eigenvalues -- 1.02560 1.03907 1.04356 1.06458 1.08969 Alpha virt. eigenvalues -- 1.09473 1.10041 1.11180 1.11747 1.12330 Alpha virt. eigenvalues -- 1.13186 1.13559 1.15750 1.16421 1.17610 Alpha virt. eigenvalues -- 1.18118 1.18342 1.19527 1.19759 1.20375 Alpha virt. eigenvalues -- 1.21105 1.21961 1.23839 1.25136 1.25605 Alpha virt. eigenvalues -- 1.26283 1.27579 1.27833 1.29004 1.29832 Alpha virt. eigenvalues -- 1.30327 1.31687 1.32066 1.33048 1.33212 Alpha virt. eigenvalues -- 1.33624 1.33763 1.34244 1.34983 1.35147 Alpha virt. eigenvalues -- 1.36033 1.37303 1.37654 1.38809 1.39271 Alpha virt. eigenvalues -- 1.41072 1.41482 1.43093 1.43610 1.45452 Alpha virt. eigenvalues -- 1.45816 1.46416 1.47237 1.47978 1.48988 Alpha virt. eigenvalues -- 1.50615 1.51261 1.51896 1.53815 1.54965 Alpha virt. eigenvalues -- 1.56203 1.56935 1.57874 1.60779 1.61371 Alpha virt. eigenvalues -- 1.62828 1.64053 1.65459 1.66813 1.68181 Alpha virt. eigenvalues -- 1.68907 1.72563 1.72928 1.73515 1.74099 Alpha virt. eigenvalues -- 1.74584 1.75386 1.75816 1.77500 1.77955 Alpha virt. eigenvalues -- 1.78475 1.79345 1.80029 1.81027 1.81275 Alpha virt. eigenvalues -- 1.81684 1.82079 1.82763 1.84322 1.85110 Alpha virt. eigenvalues -- 1.85783 1.86119 1.86313 1.88360 1.88589 Alpha virt. eigenvalues -- 1.89985 1.90292 1.90644 1.91521 1.91651 Alpha virt. eigenvalues -- 1.91826 1.91936 1.92639 1.93389 1.94336 Alpha virt. eigenvalues -- 1.95016 1.95760 1.96247 1.96473 1.97141 Alpha virt. eigenvalues -- 1.97465 1.99740 2.00594 2.01342 2.02753 Alpha virt. eigenvalues -- 2.03662 2.04409 2.04842 2.06114 2.07027 Alpha virt. eigenvalues -- 2.07689 2.08160 2.08408 2.09558 2.10615 Alpha virt. eigenvalues -- 2.10722 2.11172 2.13440 2.14559 2.15138 Alpha virt. eigenvalues -- 2.17532 2.17574 2.20855 2.22153 2.23100 Alpha virt. eigenvalues -- 2.24139 2.24196 2.25141 2.26150 2.26499 Alpha virt. eigenvalues -- 2.26997 2.28185 2.28431 2.29725 2.30043 Alpha virt. eigenvalues -- 2.30364 2.32159 2.32682 2.33305 2.33770 Alpha virt. eigenvalues -- 2.35244 2.36485 2.36597 2.37609 2.38164 Alpha virt. eigenvalues -- 2.39666 2.40082 2.41141 2.41535 2.41638 Alpha virt. eigenvalues -- 2.42444 2.44300 2.45288 2.46643 2.47258 Alpha virt. eigenvalues -- 2.47814 2.49119 2.49732 2.50346 2.51996 Alpha virt. eigenvalues -- 2.52441 2.53634 2.54902 2.55422 2.56491 Alpha virt. eigenvalues -- 2.56956 2.58150 2.58378 2.59720 2.60625 Alpha virt. eigenvalues -- 2.61205 2.61771 2.63268 2.63533 2.64061 Alpha virt. eigenvalues -- 2.66019 2.66272 2.66510 2.67416 2.68039 Alpha virt. eigenvalues -- 2.69118 2.70602 2.71226 2.72198 2.73363 Alpha virt. eigenvalues -- 2.74844 2.75744 2.77103 2.78040 2.79095 Alpha virt. eigenvalues -- 2.80755 2.81896 2.83469 2.83768 2.85179 Alpha virt. eigenvalues -- 2.85495 2.86123 2.87369 2.89948 2.91910 Alpha virt. eigenvalues -- 2.92766 2.94423 2.96025 2.97526 2.98791 Alpha virt. eigenvalues -- 3.00941 3.01544 3.06181 3.07783 3.09013 Alpha virt. eigenvalues -- 3.10404 3.11062 3.11712 3.12797 3.16202 Alpha virt. eigenvalues -- 3.19626 3.22491 3.23446 3.24721 3.26453 Alpha virt. eigenvalues -- 3.30713 3.30897 3.31334 3.34630 3.37992 Alpha virt. eigenvalues -- 3.40941 3.42636 3.44101 3.46398 3.49068 Alpha virt. eigenvalues -- 3.49991 3.51494 3.51887 3.52283 3.54281 Alpha virt. eigenvalues -- 3.57511 3.58283 3.66681 3.81436 3.86176 Alpha virt. eigenvalues -- 3.87533 4.02381 4.12893 4.14189 4.15964 Alpha virt. eigenvalues -- 4.17499 4.18849 4.21263 4.21864 4.22881 Alpha virt. eigenvalues -- 4.26412 4.27296 4.34297 4.35022 4.39350 Alpha virt. eigenvalues -- 4.40954 4.45412 4.49609 4.51079 4.52150 Alpha virt. eigenvalues -- 4.53238 4.57217 4.61153 4.72006 4.73412 Alpha virt. eigenvalues -- 4.76679 4.85850 4.93531 5.00160 5.33568 Alpha virt. eigenvalues -- 5.82527 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.323147 -0.000061 0.000000 -0.000375 -0.000036 -0.000000 2 F -0.000061 9.168423 0.000000 0.000018 -0.001016 -0.000005 3 F 0.000000 0.000000 9.147046 0.000000 -0.000000 0.000000 4 O -0.000375 0.000018 0.000000 8.279299 -0.001834 0.003791 5 N -0.000036 -0.001016 -0.000000 -0.001834 6.746833 0.273268 6 N -0.000000 -0.000005 0.000000 0.003791 0.273268 6.831416 7 N 0.000000 0.000017 -0.000000 0.000000 -0.084265 -0.068097 8 N -0.077591 -0.000000 0.000000 -0.013480 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 0.000168 -0.117884 0.454154 11 C -0.000000 -0.000480 -0.000000 -0.000002 0.367950 -0.105661 12 C 0.000454 -0.000879 0.000000 -0.052776 0.244868 -0.048971 13 C 0.001595 -0.000325 -0.000033 0.213296 -0.048586 -0.001480 14 C -0.059706 -0.006264 0.000000 -0.047154 0.003094 0.000067 15 C 0.001449 -0.000004 -0.000000 -0.004016 -0.000084 0.000000 16 C 0.293605 0.000191 -0.000000 -0.007282 0.000110 -0.000011 17 C 0.306128 -0.000000 0.000000 -0.000034 -0.000000 0.000000 18 C -0.085767 0.000000 -0.000000 0.000364 -0.000000 -0.000001 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.002422 -0.000000 -0.000000 0.000071 -0.000000 -0.000000 21 C 0.000256 -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 0.000038 -0.000000 -0.000000 -0.000075 0.000000 0.000000 26 C -0.000229 -0.054194 0.003259 -0.051089 -0.005989 -0.000348 27 C 0.000002 0.003118 -0.033215 -0.007469 0.000369 0.000354 28 C 0.000000 -0.000093 0.255340 0.000580 -0.000036 -0.000024 29 C 0.000000 0.003047 -0.038762 -0.000007 0.000032 0.000001 30 C -0.000001 -0.041272 0.003169 -0.000065 -0.000028 0.000003 31 C -0.000013 0.243913 0.000139 0.002224 -0.000644 0.000017 32 H -0.000000 -0.000000 -0.000000 0.000001 0.004941 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0.000071 0.001176 -0.000206 2 F -0.000320 0.007589 0.000165 -0.000004 -0.000001 0.000031 3 F -0.000020 -0.000000 -0.000000 0.000000 0.000000 -0.000000 4 O 0.000000 0.003336 -0.003211 0.010692 0.000192 -0.000015 5 N -0.000000 -0.034368 -0.031549 -0.000002 0.000001 0.000000 6 N 0.000000 0.003308 0.001509 -0.000000 0.000000 -0.000000 7 N -0.000000 0.000210 -0.000206 0.000000 0.000000 -0.000000 8 N 0.000000 0.000185 0.001971 0.003810 -0.000064 0.000067 9 N 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 10 C -0.000000 -0.000290 -0.000039 -0.000000 -0.000000 -0.000000 11 C -0.000013 -0.002406 0.003305 -0.000000 0.000000 0.000001 12 C 0.000004 0.375997 0.379117 0.000357 -0.000054 0.000031 13 C -0.000124 -0.033565 -0.035080 -0.006820 0.004455 -0.007454 14 C 0.000001 0.000338 -0.005967 -0.034545 -0.030930 -0.031224 15 C 0.000001 -0.000079 -0.000101 0.388818 0.388858 0.385697 16 C -0.000000 0.000860 0.002694 -0.008791 -0.003963 0.005599 17 C 0.000000 -0.000004 0.000000 0.000001 -0.000058 0.000001 18 C -0.000000 -0.000021 0.000567 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 0.003524 -0.004231 0.005035 -0.001372 -0.000024 0.007409 27 C 0.000362 -0.000249 -0.000036 0.000412 0.000022 -0.000014 28 C 0.001678 0.000002 0.000001 -0.000002 0.000001 -0.000067 29 C -0.022333 -0.000007 -0.000000 -0.000000 -0.000000 -0.000020 30 C 0.368294 0.000210 0.000001 0.000002 0.000000 -0.000065 31 C -0.029737 0.000823 0.000075 0.000021 0.000044 0.000564 32 H -0.000000 0.000006 -0.000010 -0.000000 -0.000000 -0.000000 33 H 0.000039 0.000415 -0.000096 0.000000 0.000000 0.000000 34 H -0.000000 0.000074 0.002817 -0.000137 -0.000060 -0.000014 35 H 0.000005 0.000130 0.000209 0.004845 -0.003405 -0.003788 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 0.000044 0.000002 -0.000021 42 H -0.004073 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.496645 -0.000001 -0.000000 0.000000 0.000000 -0.000001 44 H -0.000001 0.539164 -0.022450 -0.000016 -0.000007 -0.000004 45 H -0.000000 -0.022450 0.536120 -0.000002 0.000001 -0.000002 46 H 0.000000 -0.000016 -0.000002 0.551398 -0.027076 -0.026907 47 H 0.000000 -0.000007 0.000001 -0.027076 0.551065 -0.026251 48 H -0.000001 -0.000004 -0.000002 -0.026907 -0.026251 0.554841 Mulliken charges: 1 1 S 0.328130 2 F -0.337904 3 F -0.335176 4 O -0.621886 5 N -0.270652 6 N -0.300236 7 N -0.521531 8 N -0.545170 9 N -0.524968 10 C 0.188132 11 C 0.250064 12 C -0.088110 13 C 0.300957 14 C -0.146956 15 C -0.370824 16 C 0.073761 17 C -0.416135 18 C 0.308293 19 C 0.271964 20 C 0.071342 21 C -0.162380 22 C -0.137083 23 C 0.058887 24 C -0.132848 25 C -0.148262 26 C -0.033231 27 C -0.216949 28 C 0.421622 29 C -0.213931 30 C -0.206974 31 C 0.367883 32 H 0.168608 33 H 0.187717 34 H 0.362664 35 H 0.148413 36 H 0.211242 37 H 0.156887 38 H 0.184279 39 H 0.184403 40 H 0.164771 41 H 0.187541 42 H 0.183341 43 H 0.186059 44 H 0.164856 45 H 0.166342 46 H 0.145149 47 H 0.146091 48 H 0.141812 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.328130 2 F -0.337904 3 F -0.335176 4 O -0.259222 5 N -0.270652 6 N -0.300236 7 N -0.521531 8 N -0.545170 9 N -0.524968 10 C 0.356740 11 C 0.437780 12 C 0.243088 13 C 0.300957 14 C 0.001458 15 C 0.062228 16 C 0.073761 17 C -0.204894 18 C 0.308293 19 C 0.271964 20 C 0.071342 21 C -0.005493 22 C 0.047196 23 C 0.058887 24 C 0.051554 25 C 0.016509 26 C -0.033231 27 C -0.029408 28 C 0.421622 29 C -0.030590 30 C -0.020916 31 C 0.367883 Electronic spatial extent (au): = 100249.9339 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.4054 Y= 0.7822 Z= -2.1686 Tot= 10.6577 Quadrupole moment (field-independent basis, Debye-Ang): XX= -194.6944 YY= -197.1591 ZZ= -225.0000 XY= -83.1106 XZ= -80.4546 YZ= 7.6098 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.9235 YY= 8.4587 ZZ= -19.3822 XY= -83.1106 XZ= -80.4546 YZ= 7.6098 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -260.8467 YYY= -5166.4778 ZZZ= -3855.2263 XYY= -865.8437 XXY= -1607.9486 XXZ= -1172.9626 XZZ= -917.8316 YZZ= -1425.6583 YYZ= -1044.0422 XYZ= -483.0918 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3616.4130 YYYY= -95714.4913 ZZZZ= -58843.8839 XXXY= -1821.0175 XXXZ= -2350.4619 YYYX= -10255.7545 YYYZ= -25243.2053 ZZZX= -11441.5636 ZZZY= -22556.7645 XXYY= -15335.6915 XXZZ= -10481.8362 YYZZ= -20327.8925 XXYZ= -8034.7832 YYXZ= -4226.5700 ZZXY= -4769.6297 N-N= 3.124690794191D+03 E-N=-1.045162549000D+04 KE= 1.783679451343D+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=tetrahydrofuran)\\gaussian input\\0,1\S,-2. 8896739344,8.1194068718,6.7363680562\F,-1.8004030571,10.9445580189,2.9 980973994\F,2.3885063197,9.343131961,-0.0599050892\O,1.1836786528,8.32 12438234,4.4649802782\N,1.0905427463,11.2871950198,4.9516088971\N,2.38 03276933,11.054774214,5.3100991869\N,2.2114719575,12.9763101101,4.1000 313136\N,-0.4637133739,7.3065661604,6.5296932371\N,3.5473637008,3.9614 990943,12.0959338481\C,2.9999839817,12.0991332174,4.7757750157\C,1.016 2036032,12.4243994661,4.2286001956\C,0.0450046161,10.3251318004,5.2183 329712\C,0.0558199294,9.1326742964,4.2257161013\C,-1.2586047069,8.3055 98494,4.4097389675\C,-1.2732670769,7.0818751667,3.4948077743\C,-1.4128 04914,7.8844409509,5.8413676435\C,-2.1557915361,7.3912813803,8.1017113 395\C,-0.8613028415,7.0224238211,7.81914327\C,2.7961290769,4.484015528 3,11.3682117251\C,0.0740556665,6.3739177407,8.7394558061\C,-0.23542401 71,6.2154561598,10.0999286308\C,0.6501571055,5.5966870036,10.964109454 3\C,1.880378218,5.1200598437,10.4825451955\C,2.2025579151,5.2757487858 ,9.1258143931\C,1.3071712471,5.8953851398,8.2700832802\C,0.1697857279, 9.6338708834,2.7958734085\C,1.242635546,9.2487629862,1.990499961\C,1.3 423367544,9.7326735479,0.6948291843\C,0.4088489972,10.600435158,0.1485 752527\C,-0.661893174,10.9971131243,0.9427328673\C,-0.7588808822,10.51 18817224,2.2363924089\H,4.0670356741,12.2334602205,4.889197319\H,0.080 1874261,12.8043998899,3.8414295421\H,1.0257469008,7.8779458607,5.31761 26403\H,-2.1000023857,8.9565118196,4.1520168213\H,-2.7122755042,7.2627 384959,9.0188695754\H,-1.1759745785,6.5895029072,10.4920505293\H,0.401 7424347,5.4817331257,12.013709072\H,3.1523141991,4.9079175919,8.752311 2608\H,1.5544022934,6.0102929648,7.2203675276\H,1.9943630409,8.5760841 694,2.3833222383\H,0.5222830757,10.9575222263,-0.8683340364\H,-1.41795 63564,11.6805358466,0.5735159143\H,-0.9086005692,10.8554675986,5.17507 47379\H,0.1829261292,9.9468260667,6.2340307861\H,-0.4115327673,6.44313 20154,3.7021262138\H,-2.1830839807,6.4966863372,3.6461776556\H,-1.2321 339733,7.3846003727,2.4453292289\\Version=ES64L-G16RevA.03\HF=-1795.28 69232\RMSD=5.401e-09\RMSF=1.129e-06\Dipole=-4.0937807,0.3077561,-0.853 1875\Quadrupole=8.1213216,6.2888711,-14.4101927,-61.7907035,-59.816019 2,5.6576823\PG=C01 [X(C22H17F2N5O1S1)]\\@ "WHERE SHALL I START, PLEASE YOUR MAJESTY?" HE ASKED. "BEGIN AT THE BEGINNING," THE KING SAID GRAVELY, "AND GO ON TILL YOU COME TO THE END: THEN STOP." -- LEWIS CARROLL Job cpu time: 0 days 12 hours 37 minutes 35.8 seconds. Elapsed time: 0 days 3 hours 9 minutes 49.7 seconds. File lengths (MBytes): RWF= 391 Int= 0 D2E= 0 Chk= 29 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 11 16:47:24 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-28393.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,-2.8896739344,8.1194068718,6.7363680562 F,0,-1.8004030571,10.9445580189,2.9980973994 F,0,2.3885063197,9.343131961,-0.0599050892 O,0,1.1836786528,8.3212438234,4.4649802782 N,0,1.0905427463,11.2871950198,4.9516088971 N,0,2.3803276933,11.054774214,5.3100991869 N,0,2.2114719575,12.9763101101,4.1000313136 N,0,-0.4637133739,7.3065661604,6.5296932371 N,0,3.5473637008,3.9614990943,12.0959338481 C,0,2.9999839817,12.0991332174,4.7757750157 C,0,1.0162036032,12.4243994661,4.2286001956 C,0,0.0450046161,10.3251318004,5.2183329712 C,0,0.0558199294,9.1326742964,4.2257161013 C,0,-1.2586047069,8.305598494,4.4097389675 C,0,-1.2732670769,7.0818751667,3.4948077743 C,0,-1.412804914,7.8844409509,5.8413676435 C,0,-2.1557915361,7.3912813803,8.1017113395 C,0,-0.8613028415,7.0224238211,7.81914327 C,0,2.7961290769,4.4840155283,11.3682117251 C,0,0.0740556665,6.3739177407,8.7394558061 C,0,-0.2354240171,6.2154561598,10.0999286308 C,0,0.6501571055,5.5966870036,10.9641094543 C,0,1.880378218,5.1200598437,10.4825451955 C,0,2.2025579151,5.2757487858,9.1258143931 C,0,1.3071712471,5.8953851398,8.2700832802 C,0,0.1697857279,9.6338708834,2.7958734085 C,0,1.242635546,9.2487629862,1.990499961 C,0,1.3423367544,9.7326735479,0.6948291843 C,0,0.4088489972,10.600435158,0.1485752527 C,0,-0.661893174,10.9971131243,0.9427328673 C,0,-0.7588808822,10.5118817224,2.2363924089 H,0,4.0670356741,12.2334602205,4.889197319 H,0,0.0801874261,12.8043998899,3.8414295421 H,0,1.0257469008,7.8779458607,5.3176126403 H,0,-2.1000023857,8.9565118196,4.1520168213 H,0,-2.7122755042,7.2627384959,9.0188695754 H,0,-1.1759745785,6.5895029072,10.4920505293 H,0,0.4017424347,5.4817331257,12.013709072 H,0,3.1523141991,4.9079175919,8.7523112608 H,0,1.5544022934,6.0102929648,7.2203675276 H,0,1.9943630409,8.5760841694,2.3833222383 H,0,0.5222830757,10.9575222263,-0.8683340364 H,0,-1.4179563564,11.6805358466,0.5735159143 H,0,-0.9086005692,10.8554675986,5.1750747379 H,0,0.1829261292,9.9468260667,6.2340307861 H,0,-0.4115327673,6.4431320154,3.7021262138 H,0,-2.1830839807,6.4966863372,3.6461776556 H,0,-1.2321339733,7.3846003727,2.4453292289 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7428 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.7126 calculate D2E/DX2 analytically ! ! R3 R(2,31) 1.3609 calculate D2E/DX2 analytically ! ! R4 R(3,28) 1.3475 calculate D2E/DX2 analytically ! ! R5 R(4,13) 1.4099 calculate D2E/DX2 analytically ! ! R6 R(4,34) 0.9739 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.3587 calculate D2E/DX2 analytically ! ! R8 R(5,11) 1.3496 calculate D2E/DX2 analytically ! ! R9 R(5,12) 1.4456 calculate D2E/DX2 analytically ! ! R10 R(6,10) 1.3267 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.3593 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.3228 calculate D2E/DX2 analytically ! ! R13 R(8,16) 1.3071 calculate D2E/DX2 analytically ! ! R14 R(8,18) 1.3789 calculate D2E/DX2 analytically ! ! R15 R(9,19) 1.1692 calculate D2E/DX2 analytically ! ! R16 R(10,32) 1.0814 calculate D2E/DX2 analytically ! ! R17 R(11,33) 1.0819 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.5516 calculate D2E/DX2 analytically ! ! R19 R(12,44) 1.092 calculate D2E/DX2 analytically ! ! R20 R(12,45) 1.0926 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.5639 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) 1.5002 calculate D2E/DX2 analytically ! ! R25 R(14,35) 1.0946 calculate D2E/DX2 analytically ! ! R26 R(15,46) 1.0925 calculate D2E/DX2 analytically ! ! R27 R(15,47) 1.0923 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) 1.4637 calculate D2E/DX2 analytically ! ! R32 R(19,23) 1.4239 calculate D2E/DX2 analytically ! ! R33 R(20,21) 1.4042 calculate D2E/DX2 analytically ! ! R34 R(20,25) 1.4035 calculate D2E/DX2 analytically ! ! R35 R(21,22) 1.3835 calculate D2E/DX2 analytically ! ! R36 R(21,37) 1.0855 calculate D2E/DX2 analytically ! ! R37 R(22,23) 1.4045 calculate D2E/DX2 analytically ! ! R38 R(22,38) 1.0847 calculate D2E/DX2 analytically ! ! R39 R(23,24) 1.4031 calculate D2E/DX2 analytically ! ! R40 R(24,25) 1.3849 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) 1.3951 calculate D2E/DX2 analytically ! ! R45 R(27,28) 1.3867 calculate D2E/DX2 analytically ! ! R46 R(27,41) 1.0825 calculate D2E/DX2 analytically ! ! R47 R(28,29) 1.3867 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) 1.084 calculate D2E/DX2 analytically ! ! A1 A(16,1,17) 89.3675 calculate D2E/DX2 analytically ! ! A2 A(13,4,34) 106.3095 calculate D2E/DX2 analytically ! ! A3 A(6,5,11) 109.741 calculate D2E/DX2 analytically ! ! A4 A(6,5,12) 121.6031 calculate D2E/DX2 analytically ! ! A5 A(11,5,12) 128.2981 calculate D2E/DX2 analytically ! ! A6 A(5,6,10) 101.6804 calculate D2E/DX2 analytically ! ! A7 A(10,7,11) 101.9227 calculate D2E/DX2 analytically ! ! A8 A(16,8,18) 111.973 calculate D2E/DX2 analytically ! ! A9 A(6,10,7) 115.928 calculate D2E/DX2 analytically ! ! A10 A(6,10,32) 121.0901 calculate D2E/DX2 analytically ! ! A11 A(7,10,32) 122.9793 calculate D2E/DX2 analytically ! ! A12 A(5,11,7) 110.7234 calculate D2E/DX2 analytically ! ! A13 A(5,11,33) 122.3665 calculate D2E/DX2 analytically ! ! A14 A(7,11,33) 126.9016 calculate D2E/DX2 analytically ! ! A15 A(5,12,13) 112.8543 calculate D2E/DX2 analytically ! ! A16 A(5,12,44) 107.5216 calculate D2E/DX2 analytically ! ! A17 A(5,12,45) 108.098 calculate D2E/DX2 analytically ! ! A18 A(13,12,44) 110.7316 calculate D2E/DX2 analytically ! ! A19 A(13,12,45) 109.1314 calculate D2E/DX2 analytically ! ! A20 A(44,12,45) 108.3735 calculate D2E/DX2 analytically ! ! A21 A(4,13,12) 109.8363 calculate D2E/DX2 analytically ! ! A22 A(4,13,14) 110.3667 calculate D2E/DX2 analytically ! ! A23 A(4,13,26) 106.8307 calculate D2E/DX2 analytically ! ! A24 A(12,13,14) 108.9852 calculate D2E/DX2 analytically ! ! A25 A(12,13,26) 110.4288 calculate D2E/DX2 analytically ! ! A26 A(14,13,26) 110.3792 calculate D2E/DX2 analytically ! ! A27 A(13,14,15) 111.1713 calculate D2E/DX2 analytically ! ! A28 A(13,14,16) 110.3131 calculate D2E/DX2 analytically ! ! A29 A(13,14,35) 107.6912 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 110.2172 calculate D2E/DX2 analytically ! ! A31 A(15,14,35) 109.1411 calculate D2E/DX2 analytically ! ! A32 A(16,14,35) 108.2173 calculate D2E/DX2 analytically ! ! A33 A(14,15,46) 110.3062 calculate D2E/DX2 analytically ! ! A34 A(14,15,47) 110.7363 calculate D2E/DX2 analytically ! ! A35 A(14,15,48) 110.6553 calculate D2E/DX2 analytically ! ! A36 A(46,15,47) 108.5101 calculate D2E/DX2 analytically ! ! A37 A(46,15,48) 108.3273 calculate D2E/DX2 analytically ! ! A38 A(47,15,48) 108.2267 calculate D2E/DX2 analytically ! ! A39 A(1,16,8) 113.8585 calculate D2E/DX2 analytically ! ! A40 A(1,16,14) 122.6364 calculate D2E/DX2 analytically ! ! A41 A(8,16,14) 123.5045 calculate D2E/DX2 analytically ! ! A42 A(1,17,18) 110.7052 calculate D2E/DX2 analytically ! ! A43 A(1,17,36) 120.4393 calculate D2E/DX2 analytically ! ! A44 A(18,17,36) 128.8481 calculate D2E/DX2 analytically ! ! A45 A(8,18,17) 114.0937 calculate D2E/DX2 analytically ! ! A46 A(8,18,20) 119.6692 calculate D2E/DX2 analytically ! ! A47 A(17,18,20) 126.2356 calculate D2E/DX2 analytically ! ! A48 A(18,20,21) 121.2206 calculate D2E/DX2 analytically ! ! A49 A(18,20,25) 120.1481 calculate D2E/DX2 analytically ! ! A50 A(21,20,25) 118.6313 calculate D2E/DX2 analytically ! ! A51 A(20,21,22) 120.9705 calculate D2E/DX2 analytically ! ! A52 A(20,21,37) 120.1369 calculate D2E/DX2 analytically ! ! A53 A(22,21,37) 118.8894 calculate D2E/DX2 analytically ! ! A54 A(21,22,23) 119.8884 calculate D2E/DX2 analytically ! ! A55 A(21,22,38) 120.3473 calculate D2E/DX2 analytically ! ! A56 A(23,22,38) 119.7636 calculate D2E/DX2 analytically ! ! A57 A(19,23,22) 120.1093 calculate D2E/DX2 analytically ! ! A58 A(19,23,24) 120.2198 calculate D2E/DX2 analytically ! ! A59 A(22,23,24) 119.6709 calculate D2E/DX2 analytically ! ! A60 A(23,24,25) 119.9115 calculate D2E/DX2 analytically ! ! A61 A(23,24,39) 119.7568 calculate D2E/DX2 analytically ! ! A62 A(25,24,39) 120.3316 calculate D2E/DX2 analytically ! ! A63 A(20,25,24) 120.927 calculate D2E/DX2 analytically ! ! A64 A(20,25,40) 119.1989 calculate D2E/DX2 analytically ! ! A65 A(24,25,40) 119.8732 calculate D2E/DX2 analytically ! ! A66 A(13,26,27) 120.6415 calculate D2E/DX2 analytically ! ! A67 A(13,26,31) 122.3476 calculate D2E/DX2 analytically ! ! A68 A(27,26,31) 116.9958 calculate D2E/DX2 analytically ! ! A69 A(26,27,28) 119.8778 calculate D2E/DX2 analytically ! ! A70 A(26,27,41) 119.7258 calculate D2E/DX2 analytically ! ! A71 A(28,27,41) 120.396 calculate D2E/DX2 analytically ! ! A72 A(3,28,27) 118.5724 calculate D2E/DX2 analytically ! ! A73 A(3,28,29) 118.8755 calculate D2E/DX2 analytically ! ! A74 A(27,28,29) 122.5521 calculate D2E/DX2 analytically ! ! A75 A(28,29,30) 118.151 calculate D2E/DX2 analytically ! ! A76 A(28,29,42) 120.3566 calculate D2E/DX2 analytically ! ! A77 A(30,29,42) 121.4917 calculate D2E/DX2 analytically ! ! A78 A(29,30,31) 119.1625 calculate D2E/DX2 analytically ! ! A79 A(29,30,43) 121.4852 calculate D2E/DX2 analytically ! ! A80 A(31,30,43) 119.3515 calculate D2E/DX2 analytically ! ! A81 A(2,31,26) 119.0161 calculate D2E/DX2 analytically ! ! A82 A(2,31,30) 117.7078 calculate D2E/DX2 analytically ! ! A83 A(26,31,30) 123.2594 calculate D2E/DX2 analytically ! ! A84 L(9,19,23,38,-1) 179.9616 calculate D2E/DX2 analytically ! ! A85 L(9,19,23,38,-2) 180.0256 calculate D2E/DX2 analytically ! ! D1 D(17,1,16,8) 0.0054 calculate D2E/DX2 analytically ! ! D2 D(17,1,16,14) 179.7446 calculate D2E/DX2 analytically ! ! D3 D(16,1,17,18) 0.2639 calculate D2E/DX2 analytically ! ! D4 D(16,1,17,36) -178.8316 calculate D2E/DX2 analytically ! ! D5 D(34,4,13,12) 70.1409 calculate D2E/DX2 analytically ! ! D6 D(34,4,13,14) -50.0463 calculate D2E/DX2 analytically ! ! D7 D(34,4,13,26) -170.0712 calculate D2E/DX2 analytically ! ! D8 D(11,5,6,10) 0.5897 calculate D2E/DX2 analytically ! ! D9 D(12,5,6,10) 174.2583 calculate D2E/DX2 analytically ! ! D10 D(6,5,11,7) -0.7292 calculate D2E/DX2 analytically ! ! D11 D(6,5,11,33) -179.7333 calculate D2E/DX2 analytically ! ! D12 D(12,5,11,7) -173.8556 calculate D2E/DX2 analytically ! ! D13 D(12,5,11,33) 7.1404 calculate D2E/DX2 analytically ! ! D14 D(6,5,12,13) -77.2795 calculate D2E/DX2 analytically ! ! D15 D(6,5,12,44) 160.3152 calculate D2E/DX2 analytically ! ! D16 D(6,5,12,45) 43.5118 calculate D2E/DX2 analytically ! ! D17 D(11,5,12,13) 95.1203 calculate D2E/DX2 analytically ! ! D18 D(11,5,12,44) -27.285 calculate D2E/DX2 analytically ! ! D19 D(11,5,12,45) -144.0884 calculate D2E/DX2 analytically ! ! D20 D(5,6,10,7) -0.2889 calculate D2E/DX2 analytically ! ! D21 D(5,6,10,32) 179.1397 calculate D2E/DX2 analytically ! ! D22 D(11,7,10,6) -0.1247 calculate D2E/DX2 analytically ! ! D23 D(11,7,10,32) -179.5414 calculate D2E/DX2 analytically ! ! D24 D(10,7,11,5) 0.5043 calculate D2E/DX2 analytically ! ! D25 D(10,7,11,33) 179.4524 calculate D2E/DX2 analytically ! ! D26 D(18,8,16,1) -0.2748 calculate D2E/DX2 analytically ! ! D27 D(18,8,16,14) 179.9887 calculate D2E/DX2 analytically ! ! D28 D(16,8,18,17) 0.4892 calculate D2E/DX2 analytically ! ! D29 D(16,8,18,20) -179.9314 calculate D2E/DX2 analytically ! ! D30 D(5,12,13,4) 70.0304 calculate D2E/DX2 analytically ! ! D31 D(5,12,13,14) -168.9473 calculate D2E/DX2 analytically ! ! D32 D(5,12,13,26) -47.5396 calculate D2E/DX2 analytically ! ! D33 D(44,12,13,4) -169.3816 calculate D2E/DX2 analytically ! ! D34 D(44,12,13,14) -48.3592 calculate D2E/DX2 analytically ! ! D35 D(44,12,13,26) 73.0485 calculate D2E/DX2 analytically ! ! D36 D(45,12,13,4) -50.1699 calculate D2E/DX2 analytically ! ! D37 D(45,12,13,14) 70.8524 calculate D2E/DX2 analytically ! ! D38 D(45,12,13,26) -167.7399 calculate D2E/DX2 analytically ! ! D39 D(4,13,14,15) -56.9064 calculate D2E/DX2 analytically ! ! D40 D(4,13,14,16) 65.6777 calculate D2E/DX2 analytically ! ! D41 D(4,13,14,35) -176.4194 calculate D2E/DX2 analytically ! ! D42 D(12,13,14,15) -177.6039 calculate D2E/DX2 analytically ! ! D43 D(12,13,14,16) -55.0198 calculate D2E/DX2 analytically ! ! D44 D(12,13,14,35) 62.8832 calculate D2E/DX2 analytically ! ! D45 D(26,13,14,15) 60.9582 calculate D2E/DX2 analytically ! ! D46 D(26,13,14,16) -176.4577 calculate D2E/DX2 analytically ! ! D47 D(26,13,14,35) -58.5547 calculate D2E/DX2 analytically ! ! D48 D(4,13,26,27) 1.0519 calculate D2E/DX2 analytically ! ! D49 D(4,13,26,31) -177.4912 calculate D2E/DX2 analytically ! ! D50 D(12,13,26,27) 120.4574 calculate D2E/DX2 analytically ! ! D51 D(12,13,26,31) -58.0857 calculate D2E/DX2 analytically ! ! D52 D(14,13,26,27) -118.965 calculate D2E/DX2 analytically ! ! D53 D(14,13,26,31) 62.4918 calculate D2E/DX2 analytically ! ! D54 D(13,14,15,46) 58.5146 calculate D2E/DX2 analytically ! ! D55 D(13,14,15,47) 178.6504 calculate D2E/DX2 analytically ! ! D56 D(13,14,15,48) -61.3405 calculate D2E/DX2 analytically ! ! D57 D(16,14,15,46) -64.1248 calculate D2E/DX2 analytically ! ! D58 D(16,14,15,47) 56.0109 calculate D2E/DX2 analytically ! ! D59 D(16,14,15,48) 176.02 calculate D2E/DX2 analytically ! ! D60 D(35,14,15,46) 177.1595 calculate D2E/DX2 analytically ! ! D61 D(35,14,15,47) -62.7048 calculate D2E/DX2 analytically ! ! D62 D(35,14,15,48) 57.3043 calculate D2E/DX2 analytically ! ! D63 D(13,14,16,1) 130.6206 calculate D2E/DX2 analytically ! ! D64 D(13,14,16,8) -49.6655 calculate D2E/DX2 analytically ! ! D65 D(15,14,16,1) -106.2374 calculate D2E/DX2 analytically ! ! D66 D(15,14,16,8) 73.4765 calculate D2E/DX2 analytically ! ! D67 D(35,14,16,1) 13.0418 calculate D2E/DX2 analytically ! ! D68 D(35,14,16,8) -167.2443 calculate D2E/DX2 analytically ! ! D69 D(1,17,18,8) -0.4785 calculate D2E/DX2 analytically ! ! D70 D(1,17,18,20) 179.9745 calculate D2E/DX2 analytically ! ! D71 D(36,17,18,8) 178.5202 calculate D2E/DX2 analytically ! ! D72 D(36,17,18,20) -1.0268 calculate D2E/DX2 analytically ! ! D73 D(8,18,20,21) 172.2115 calculate D2E/DX2 analytically ! ! D74 D(8,18,20,25) -7.8126 calculate D2E/DX2 analytically ! ! D75 D(17,18,20,21) -8.2645 calculate D2E/DX2 analytically ! ! D76 D(17,18,20,25) 171.7114 calculate D2E/DX2 analytically ! ! D77 D(18,20,21,22) 179.727 calculate D2E/DX2 analytically ! ! D78 D(18,20,21,37) -0.9265 calculate D2E/DX2 analytically ! ! D79 D(25,20,21,22) -0.2492 calculate D2E/DX2 analytically ! ! D80 D(25,20,21,37) 179.0973 calculate D2E/DX2 analytically ! ! D81 D(18,20,25,24) -179.808 calculate D2E/DX2 analytically ! ! D82 D(18,20,25,40) -0.1567 calculate D2E/DX2 analytically ! ! D83 D(21,20,25,24) 0.1685 calculate D2E/DX2 analytically ! ! D84 D(21,20,25,40) 179.8198 calculate D2E/DX2 analytically ! ! D85 D(20,21,22,23) 0.1594 calculate D2E/DX2 analytically ! ! D86 D(20,21,22,38) 179.8552 calculate D2E/DX2 analytically ! ! D87 D(37,21,22,23) -179.1951 calculate D2E/DX2 analytically ! ! D88 D(37,21,22,38) 0.5006 calculate D2E/DX2 analytically ! ! D89 D(21,22,23,19) 179.918 calculate D2E/DX2 analytically ! ! D90 D(21,22,23,24) 0.0142 calculate D2E/DX2 analytically ! ! D91 D(38,22,23,19) 0.2205 calculate D2E/DX2 analytically ! ! D92 D(38,22,23,24) -179.6833 calculate D2E/DX2 analytically ! ! D93 D(19,23,24,25) -179.9972 calculate D2E/DX2 analytically ! ! D94 D(19,23,24,39) 0.1102 calculate D2E/DX2 analytically ! ! D95 D(22,23,24,25) -0.0936 calculate D2E/DX2 analytically ! ! D96 D(22,23,24,39) -179.9861 calculate D2E/DX2 analytically ! ! D97 D(23,24,25,20) 0.0005 calculate D2E/DX2 analytically ! ! D98 D(23,24,25,40) -179.6485 calculate D2E/DX2 analytically ! ! D99 D(39,24,25,20) 179.8923 calculate D2E/DX2 analytically ! ! D100 D(39,24,25,40) 0.2434 calculate D2E/DX2 analytically ! ! D101 D(13,26,27,28) -178.9685 calculate D2E/DX2 analytically ! ! D102 D(13,26,27,41) 0.8124 calculate D2E/DX2 analytically ! ! D103 D(31,26,27,28) -0.3498 calculate D2E/DX2 analytically ! ! D104 D(31,26,27,41) 179.4311 calculate D2E/DX2 analytically ! ! D105 D(13,26,31,2) 0.4671 calculate D2E/DX2 analytically ! ! D106 D(13,26,31,30) 178.9435 calculate D2E/DX2 analytically ! ! D107 D(27,26,31,2) -178.1262 calculate D2E/DX2 analytically ! ! D108 D(27,26,31,30) 0.3502 calculate D2E/DX2 analytically ! ! D109 D(26,27,28,3) -179.963 calculate D2E/DX2 analytically ! ! D110 D(26,27,28,29) 0.0701 calculate D2E/DX2 analytically ! ! D111 D(41,27,28,3) 0.2576 calculate D2E/DX2 analytically ! ! D112 D(41,27,28,29) -179.7093 calculate D2E/DX2 analytically ! ! D113 D(3,28,29,30) -179.7362 calculate D2E/DX2 analytically ! ! D114 D(3,28,29,42) -0.0255 calculate D2E/DX2 analytically ! ! D115 D(27,28,29,30) 0.2306 calculate D2E/DX2 analytically ! ! D116 D(27,28,29,42) 179.9413 calculate D2E/DX2 analytically ! ! D117 D(28,29,30,31) -0.2345 calculate D2E/DX2 analytically ! ! D118 D(28,29,30,43) 179.4468 calculate D2E/DX2 analytically ! ! D119 D(42,29,30,31) -179.9418 calculate D2E/DX2 analytically ! ! D120 D(42,29,30,43) -0.2605 calculate D2E/DX2 analytically ! ! D121 D(29,30,31,2) 178.4384 calculate D2E/DX2 analytically ! ! D122 D(29,30,31,26) -0.0567 calculate D2E/DX2 analytically ! ! D123 D(43,30,31,2) -1.2497 calculate D2E/DX2 analytically ! ! D124 D(43,30,31,26) -179.7448 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 -2.889674 8.119407 6.736368 2 9 0 -1.800403 10.944558 2.998097 3 9 0 2.388506 9.343132 -0.059905 4 8 0 1.183679 8.321244 4.464980 5 7 0 1.090543 11.287195 4.951609 6 7 0 2.380328 11.054774 5.310099 7 7 0 2.211472 12.976310 4.100031 8 7 0 -0.463713 7.306566 6.529693 9 7 0 3.547364 3.961499 12.095934 10 6 0 2.999984 12.099133 4.775775 11 6 0 1.016204 12.424399 4.228600 12 6 0 0.045005 10.325132 5.218333 13 6 0 0.055820 9.132674 4.225716 14 6 0 -1.258605 8.305598 4.409739 15 6 0 -1.273267 7.081875 3.494808 16 6 0 -1.412805 7.884441 5.841368 17 6 0 -2.155792 7.391281 8.101711 18 6 0 -0.861303 7.022424 7.819143 19 6 0 2.796129 4.484016 11.368212 20 6 0 0.074056 6.373918 8.739456 21 6 0 -0.235424 6.215456 10.099929 22 6 0 0.650157 5.596687 10.964109 23 6 0 1.880378 5.120060 10.482545 24 6 0 2.202558 5.275749 9.125814 25 6 0 1.307171 5.895385 8.270083 26 6 0 0.169786 9.633871 2.795873 27 6 0 1.242636 9.248763 1.990500 28 6 0 1.342337 9.732674 0.694829 29 6 0 0.408849 10.600435 0.148575 30 6 0 -0.661893 10.997113 0.942733 31 6 0 -0.758881 10.511882 2.236392 32 1 0 4.067036 12.233460 4.889197 33 1 0 0.080187 12.804400 3.841430 34 1 0 1.025747 7.877946 5.317613 35 1 0 -2.100002 8.956512 4.152017 36 1 0 -2.712276 7.262738 9.018870 37 1 0 -1.175975 6.589503 10.492051 38 1 0 0.401742 5.481733 12.013709 39 1 0 3.152314 4.907918 8.752311 40 1 0 1.554402 6.010293 7.220368 41 1 0 1.994363 8.576084 2.383322 42 1 0 0.522283 10.957522 -0.868334 43 1 0 -1.417956 11.680536 0.573516 44 1 0 -0.908601 10.855468 5.175075 45 1 0 0.182926 9.946826 6.234031 46 1 0 -0.411533 6.443132 3.702126 47 1 0 -2.183084 6.496686 3.646178 48 1 0 -1.232134 7.384600 2.445329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810682 0.000000 3 F 8.691721 5.427974 0.000000 4 O 4.668205 4.235359 4.792750 0.000000 5 N 5.390953 3.505877 5.529861 3.007050 0.000000 6 N 6.198673 4.778704 5.636198 3.101352 1.358705 7 N 7.520736 4.630056 5.525975 4.781128 2.198813 8 N 2.566848 5.243462 7.463616 2.829578 4.555378 9 N 9.351395 12.654341 13.344263 9.100870 10.523458 10 C 7.373616 5.247561 5.599397 4.203333 2.082337 11 C 6.330698 3.411355 5.456070 4.113370 1.349630 12 C 3.972655 2.952738 5.857996 2.424806 1.445634 13 C 4.000752 2.869762 4.883878 1.409870 2.497905 14 C 2.847500 3.041445 5.861366 2.442958 3.834323 15 C 3.767885 3.930002 5.581922 2.917851 5.039304 16 C 1.742807 4.195085 7.169572 2.971021 4.317077 17 C 1.712575 6.228880 9.543183 5.024212 5.969923 18 C 2.547560 6.285502 8.833252 4.137547 5.497338 19 C 8.185255 11.529333 12.424936 8.060950 9.506054 20 C 3.980300 7.574137 9.570876 4.826436 6.286599 21 C 4.688668 8.674651 10.949410 6.180683 7.347511 22 C 6.063688 9.902642 11.772281 7.067286 8.290114 23 C 6.766338 10.172998 11.368192 6.851573 8.321578 24 C 6.302910 9.257862 10.047668 5.660082 7.402571 25 C 4.991199 7.933788 9.079920 4.514294 6.334889 26 C 5.213578 2.374961 3.628046 2.353059 2.868531 27 C 6.393332 3.626439 2.350763 2.643259 3.598125 28 C 7.550678 4.080505 1.347530 4.028814 4.538734 29 C 7.773980 3.622015 2.354425 4.942310 4.899539 30 C 6.841813 2.350211 3.611907 4.792978 4.384777 31 C 5.523947 1.360945 4.067555 3.679543 3.375482 32 H 8.290554 6.297965 5.972024 4.878437 3.123912 33 H 6.256988 2.776120 5.703431 4.658884 2.134298 34 H 4.171533 4.771937 5.737733 0.973878 3.429451 35 H 2.828992 2.318106 6.167372 3.359177 4.031254 36 H 2.444415 7.115968 10.619330 6.085787 6.870246 37 H 4.402559 8.689980 11.473089 6.700184 7.609330 38 H 6.755818 10.769083 12.830814 8.102935 9.167938 39 H 7.133254 9.699557 9.894932 5.823017 7.706583 40 H 4.942917 7.309532 8.050212 3.615258 5.762649 41 H 6.558306 4.515293 2.590959 2.248433 3.842279 42 H 8.804990 4.510469 2.596652 5.985954 5.856905 43 H 7.268311 2.562523 4.511523 5.761670 5.061125 44 H 3.721333 2.354247 6.368916 3.362165 2.057401 45 H 3.610080 3.924325 6.696466 2.602607 2.065179 46 H 4.261186 4.763135 5.513900 2.579525 5.223254 47 H 3.561147 4.511099 6.537334 3.915934 5.947248 48 H 4.658368 3.647161 4.818826 3.285185 5.187149 6 7 8 9 10 6 N 0.000000 7 N 2.277076 0.000000 8 N 4.860560 6.723531 0.000000 9 N 9.885549 12.123773 7.632906 0.000000 10 C 1.326711 1.359345 6.167830 10.959263 0.000000 11 C 2.215028 1.322801 5.803223 11.828880 2.083407 12 C 2.448374 3.601795 3.330195 10.003186 3.474887 13 C 3.205260 4.408647 2.985447 10.043518 4.215512 14 C 4.648704 5.826912 2.474697 10.052170 5.714934 15 C 5.694556 6.874159 3.149030 10.341886 6.713749 16 C 4.972033 6.488048 1.307098 8.894512 6.194500 17 C 6.464569 8.141190 2.311179 7.761649 7.733547 18 C 5.750071 7.663061 1.378947 6.862692 7.067150 19 C 8.946982 11.193183 6.481098 1.169169 10.074314 20 C 6.244181 8.347718 2.458064 5.399035 7.553139 21 C 7.294081 9.364572 3.740216 4.834650 8.569255 22 C 8.046865 10.198633 4.881438 3.514068 9.278953 23 C 7.888281 10.127526 5.089265 2.593092 9.084504 24 C 6.927367 9.195500 4.239465 3.515304 8.131255 25 C 6.044209 8.267200 2.855945 4.836891 7.318627 26 C 3.636866 4.128100 4.445119 11.405041 4.243530 27 C 3.946614 4.391284 5.223795 11.635580 4.355530 28 C 4.911832 4.782465 6.572173 12.967412 5.000204 29 C 5.543869 4.950579 7.233920 14.023734 5.510994 30 C 5.322811 4.705527 6.698771 13.842384 5.414426 31 C 4.426854 4.285972 5.365967 12.596103 4.805923 32 H 2.100344 2.148889 6.891531 10.983281 1.081438 33 H 3.241732 2.153788 6.144002 12.583920 3.145730 34 H 3.453576 5.374176 2.003523 8.224521 4.691441 35 H 5.081065 5.894938 3.324621 10.952110 6.022873 36 H 7.353171 9.004619 3.354691 7.716838 8.603748 37 H 7.709640 9.650078 4.089226 5.638153 8.970533 38 H 8.939350 11.048534 5.844096 3.494682 10.145370 39 H 7.087216 9.360975 4.875367 3.497368 8.218858 40 H 5.456929 7.661177 2.496026 5.651601 6.718610 41 H 3.854724 4.728236 4.984597 10.864669 4.375726 42 H 6.452505 5.622590 8.308579 15.038873 6.268831 43 H 6.103586 5.223801 7.451056 14.731057 6.111661 44 H 3.297727 3.922823 3.824607 10.736885 4.121065 45 H 2.628645 4.224538 2.734325 9.028039 3.833373 46 H 5.625594 7.051305 2.956920 9.606632 6.691899 47 H 6.661045 7.842425 3.453520 10.519676 7.715413 48 H 5.892959 6.772273 4.156752 11.300238 6.750453 11 12 13 14 15 11 C 0.000000 12 C 2.515894 0.000000 13 C 3.428965 1.551567 0.000000 14 C 4.708724 2.536087 1.563851 0.000000 15 C 5.858557 3.902191 2.550780 1.528009 0.000000 16 C 5.395584 2.910387 2.515010 1.500237 2.483934 17 C 7.098931 4.665282 4.790304 3.907887 4.700866 18 C 6.752657 4.300405 4.266965 3.664481 4.344321 19 C 10.825520 8.916745 8.951791 8.914354 9.235765 20 C 7.605511 5.292565 5.290077 4.924817 5.461027 21 C 8.636553 6.387335 6.565162 6.147670 6.742064 22 C 9.597850 7.465812 7.632980 7.344477 7.854668 23 C 9.654636 7.627142 7.653626 7.541873 7.913449 24 C 8.746048 6.739415 6.595098 6.587944 6.859423 25 C 7.684157 5.525296 5.329430 5.224423 5.556049 26 C 3.249027 2.522245 1.519420 2.531634 3.013900 27 C 3.891662 3.607187 2.533416 3.605340 3.645286 28 C 4.454132 4.743012 3.805560 4.754155 4.659184 29 C 4.510247 5.090247 4.347646 5.119003 5.138779 30 C 3.956018 4.385433 3.843075 4.429497 4.713380 31 C 3.282917 3.094039 2.554087 3.137012 3.689600 32 H 3.127367 4.463942 5.113212 6.634789 7.549966 33 H 1.081863 2.836172 3.691861 4.728060 5.890609 34 H 4.675070 2.638263 1.925445 2.495072 3.040035 35 H 4.662923 2.758841 2.164263 1.094559 2.151669 36 H 7.968123 5.605794 5.842374 4.944168 5.711280 37 H 8.836429 6.577067 6.874008 6.320311 7.015219 38 H 10.449215 8.352419 8.608244 8.279573 8.828238 39 H 9.029088 7.175694 6.922926 7.061046 7.207857 40 H 7.097964 4.990417 4.578532 4.591413 4.798312 41 H 4.378513 3.859592 2.731695 3.842047 3.761046 42 H 5.326765 6.138015 5.431114 6.169466 6.105870 43 H 4.453999 5.054869 4.690648 5.111967 5.450006 44 H 2.657486 1.092012 2.190755 2.685158 4.146840 45 H 3.294613 1.092602 2.170789 2.845994 4.222770 46 H 6.171804 4.192521 2.779605 2.164955 1.092502 47 H 6.761098 4.700324 3.506706 2.170219 1.092303 48 H 5.799539 4.238792 2.807911 2.169757 1.093041 16 17 18 19 20 16 C 0.000000 17 C 2.429895 0.000000 18 C 2.226842 1.375355 0.000000 19 C 7.734599 6.606341 5.693524 0.000000 20 C 3.590453 2.532581 1.463704 4.229867 0.000000 21 C 4.723037 3.010523 2.498980 3.714397 1.404199 22 C 5.977634 4.391724 3.769357 2.450823 2.425915 23 C 6.326720 5.207445 4.269603 1.423923 2.805944 24 C 5.537483 4.951714 3.761051 2.451023 2.426061 25 C 4.153706 3.775999 2.485124 3.715826 1.403523 26 C 3.852289 6.212039 5.754654 10.339423 6.779575 27 C 4.872568 7.235085 6.584544 10.632857 7.428238 28 C 6.123204 8.519444 7.934566 11.982613 8.809415 29 C 6.565282 8.951448 8.558800 12.999613 9.580123 30 C 5.852283 8.153817 7.944995 12.769846 9.094198 31 C 4.508537 6.789070 6.584369 11.504929 7.752829 32 H 7.060400 8.514137 7.747774 10.180704 8.068619 33 H 5.516772 7.242338 7.080950 11.543725 8.083427 34 H 2.494172 4.255612 3.248158 7.159802 3.857049 35 H 2.115534 4.248899 4.326995 9.800449 5.695693 36 H 3.488790 1.080452 2.218827 6.601760 2.937978 37 H 4.833405 2.704924 2.725963 4.580212 2.163479 38 H 6.867560 5.048869 4.643640 2.673050 3.409414 39 H 6.178478 5.896301 4.631529 2.673854 3.409545 40 H 3.770728 4.055790 2.686740 4.590863 2.152040 41 H 4.903595 7.164322 6.333785 9.905357 6.995538 42 H 7.629449 10.017578 9.636990 14.028889 10.654575 43 H 6.493121 8.695736 8.631743 13.640890 9.852354 44 H 3.086287 4.703326 4.656776 9.626805 5.809881 45 H 2.637039 3.935561 3.486420 7.939203 4.365167 46 H 2.766997 4.826777 4.181830 8.537921 5.061154 47 H 2.708884 4.544538 4.408758 9.406020 5.572363 48 H 3.437377 5.731304 5.398756 10.210687 6.507199 21 22 23 24 25 21 C 0.000000 22 C 1.383451 0.000000 23 C 2.413070 1.404465 0.000000 24 C 2.788495 2.427402 1.403124 0.000000 25 C 2.414618 2.789026 2.413438 1.384898 0.000000 26 C 8.074588 9.124127 9.076648 7.949437 6.725838 27 C 8.783419 9.706408 9.464023 8.223078 7.119162 28 C 10.164450 11.092503 10.833516 9.575263 8.491790 29 C 10.893694 11.919375 11.789438 10.590585 9.428858 30 C 10.339263 11.459235 11.489600 10.387585 9.143025 31 C 8.975995 10.115215 10.199827 9.146111 7.873121 32 H 9.048716 9.624260 9.309537 8.356731 7.695352 33 H 9.092997 10.149313 10.314756 9.439797 8.297768 34 H 5.217755 6.101486 5.917166 4.760117 3.567468 35 H 6.809383 8.078144 8.404605 7.536491 6.159367 36 H 2.898324 4.226776 5.275025 5.302372 4.311182 37 H 1.085498 2.131497 3.391260 3.873891 3.403667 38 H 2.146366 1.084704 2.159082 3.409590 3.873712 39 H 3.873306 3.409875 2.157901 1.084823 2.147601 40 H 3.396681 3.873543 3.397143 2.142519 1.084541 41 H 8.372009 9.182244 8.806504 7.509778 6.504793 42 H 11.973475 12.990828 12.835998 11.618471 10.476257 43 H 11.046177 12.216986 12.333196 11.281455 10.006570 44 H 6.799784 7.974799 8.297141 7.511386 6.252291 45 H 5.389184 6.443265 6.650480 5.853229 4.671575 46 H 6.404274 7.387832 7.278561 6.132915 4.911232 47 H 6.747101 7.898695 8.071106 7.123971 5.824427 48 H 7.807254 8.905575 8.911381 7.802131 6.526377 26 27 28 29 30 26 C 0.000000 27 C 1.395687 0.000000 28 C 2.408116 1.386677 0.000000 29 C 2.828354 2.432058 1.386652 0.000000 30 C 2.446272 2.789583 2.382688 1.390873 0.000000 31 C 1.395114 2.379496 2.720055 2.393829 1.385067 32 H 5.131123 5.028727 5.592016 6.206658 6.282189 33 H 3.339681 4.173701 4.574890 4.313079 3.495627 34 H 3.189845 3.604977 4.991029 5.874645 5.631776 35 H 2.729447 3.991340 4.940068 5.002436 4.065921 36 H 7.256323 8.305636 9.582803 9.978164 9.130915 37 H 8.385129 9.230260 10.592779 11.206548 10.529994 38 H 10.112495 10.740686 12.127335 12.922173 12.414397 39 H 8.167574 8.259050 9.564377 10.675000 10.612068 40 H 5.884185 6.159253 7.515566 8.508346 8.317995 41 H 2.148998 1.082543 2.147987 3.406750 3.871999 42 H 3.911870 3.407594 2.148539 1.083736 2.164210 43 H 3.413010 3.872998 3.380548 2.164350 1.083983 44 H 2.883715 4.165433 5.138092 5.202539 4.241892 45 H 3.452396 4.429202 5.663290 6.124624 5.460280 46 H 3.367498 3.679335 4.789674 5.530273 5.330636 47 H 4.012598 4.695822 5.622336 5.982649 5.465938 48 H 2.673477 3.131526 3.899436 4.278960 3.953887 31 32 33 34 35 31 C 0.000000 32 H 5.769807 0.000000 33 H 2.921612 4.161580 0.000000 34 H 4.429044 5.329492 5.229068 0.000000 35 H 2.808451 7.022406 4.433501 3.506027 0.000000 36 H 7.770114 9.365966 8.081692 5.296281 5.189413 37 H 9.149585 9.525512 9.188778 5.769096 6.830270 38 H 11.056462 10.477541 10.977750 7.139252 8.952040 39 H 9.442408 8.332103 9.793322 5.014031 8.070976 40 H 7.103210 7.104611 7.729840 2.718102 5.607999 41 H 3.368865 4.894056 4.865059 3.167913 4.476252 42 H 3.388112 6.880585 5.078216 6.928434 6.007025 43 H 2.136654 7.001141 3.766532 6.552696 4.548754 44 H 2.962486 5.170836 2.560205 3.553541 2.464167 45 H 4.145769 4.703571 3.728381 2.414629 3.244575 46 H 4.338635 7.415835 6.381765 2.595045 3.061112 47 H 4.487499 8.574361 6.704310 3.872747 2.512671 48 H 3.169781 7.587169 5.748522 3.686655 2.477273 36 37 38 39 40 36 H 0.000000 37 H 2.232427 0.000000 38 H 4.673131 2.455970 0.000000 39 H 6.325318 4.958680 4.304837 0.000000 40 H 4.796641 4.300506 4.958238 2.472935 0.000000 41 H 8.240620 8.930231 10.239912 7.440451 5.493074 42 H 11.039501 12.289101 13.998065 11.664973 9.537685 43 H 9.618534 11.151435 13.138283 11.560641 9.228608 44 H 5.561987 6.822036 8.795507 8.041206 5.807351 45 H 4.831340 5.590077 7.306820 6.367857 4.283702 46 H 5.850892 6.834389 8.406433 6.368851 4.053427 47 H 5.452770 6.920178 8.816294 7.554023 5.194248 48 H 6.739221 8.086103 9.891630 8.070648 5.696885 41 42 43 44 45 41 H 0.000000 42 H 4.290866 0.000000 43 H 4.955496 2.523135 0.000000 44 H 4.627815 6.211331 4.702608 0.000000 45 H 4.470816 7.181940 6.132699 1.771567 0.000000 46 H 3.475207 6.491597 6.183162 4.678179 4.363461 47 H 4.834228 6.899194 6.074452 4.791744 4.919192 48 H 3.440023 5.179200 4.689699 4.427539 4.787657 46 47 48 46 H 0.000000 47 H 1.773243 0.000000 48 H 1.771804 1.770518 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): 0.2419190 0.0696877 0.0645811 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 3124.6907941913 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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-28393.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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1104 590. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 3.12D-15 for 1275 225. Error on total polarization charges = 0.00904 SCF Done: E(RM06L) = -1795.28692322 A.U. after 2 cycles NFock= 2 Conv=0.75D-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 0.13552425D+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= 7.4257, EpsInf= 1.9740) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 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= 6.25D+02 1.44D+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= 1.42D+02 2.04D+00. 144 vectors produced by pass 2 Test12= 4.98D-14 1.00D-09 XBig12= 2.80D+00 1.56D-01. 144 vectors produced by pass 3 Test12= 4.98D-14 1.00D-09 XBig12= 2.14D-02 7.64D-03. 144 vectors produced by pass 4 Test12= 4.98D-14 1.00D-09 XBig12= 4.16D-05 4.52D-04. 119 vectors produced by pass 5 Test12= 4.98D-14 1.00D-09 XBig12= 4.78D-08 1.61D-05. 26 vectors produced by pass 6 Test12= 4.98D-14 1.00D-09 XBig12= 3.49D-11 2.77D-07. 3 vectors produced by pass 7 Test12= 4.98D-14 1.00D-09 XBig12= 2.79D-14 1.40D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 868 with 147 vectors. Isotropic polarizability for W= 0.000000 368.45 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 -- -88.59238 -24.54441 -24.53179 -18.99265 -14.28250 Alpha occ. eigenvalues -- -14.21631 -14.21374 -14.19677 -14.18642 -10.15794 Alpha occ. eigenvalues -- -10.15453 -10.15349 -10.14754 -10.12916 -10.12242 Alpha occ. eigenvalues -- -10.11900 -10.11530 -10.11250 -10.10958 -10.10869 Alpha occ. eigenvalues -- -10.10366 -10.10066 -10.09482 -10.09481 -10.09412 Alpha occ. eigenvalues -- -10.08851 -10.08641 -10.08529 -10.08380 -10.08004 Alpha occ. eigenvalues -- -10.06574 -7.94650 -5.85795 -5.85378 -5.84992 Alpha occ. eigenvalues -- -1.21446 -1.20536 -1.04535 -1.01466 -0.95175 Alpha occ. eigenvalues -- -0.87624 -0.87287 -0.84673 -0.84575 -0.81411 Alpha occ. eigenvalues -- -0.79656 -0.78489 -0.77082 -0.74734 -0.73704 Alpha occ. 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C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 20 C -0.000000 -0.000000 -0.000000 -0.000581 0.000003 -0.003822 21 C -0.000000 -0.000000 0.000000 -0.000005 -0.000000 0.001582 22 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000056 23 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 24 C 0.000000 0.000000 -0.000000 0.000019 0.000000 -0.000000 25 C -0.000000 0.000000 -0.000000 0.000064 0.000000 -0.000151 26 C 0.461717 0.000003 -0.001365 0.006532 -0.008171 -0.000000 27 C -0.038854 0.000004 -0.000014 0.000215 -0.000028 0.000000 28 C -0.030753 -0.000000 0.000026 -0.000005 0.000007 -0.000000 29 C -0.039246 -0.000000 0.000076 0.000000 -0.000012 0.000000 30 C 0.523441 0.000000 -0.000424 0.000003 0.000145 -0.000000 31 C 4.589911 0.000000 -0.001773 -0.000111 0.000213 -0.000000 32 H 0.000000 0.502414 -0.000104 -0.000000 0.000000 -0.000000 33 H -0.001773 -0.000104 0.482643 -0.000000 -0.000015 -0.000000 34 H -0.000111 -0.000000 -0.000000 0.339729 0.000022 -0.000002 35 H 0.000213 0.000000 -0.000015 0.000022 0.573276 -0.000004 36 H -0.000000 -0.000000 -0.000000 -0.000002 -0.000004 0.454396 37 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000552 38 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000001 39 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 40 H -0.000000 -0.000000 0.000000 0.000603 -0.000000 -0.000003 41 H 0.003265 -0.000001 0.000000 -0.000247 -0.000020 0.000000 42 H 0.002040 0.000000 -0.000000 -0.000000 0.000000 -0.000000 43 H -0.029737 -0.000000 0.000039 -0.000000 0.000005 0.000000 44 H 0.000823 0.000006 0.000415 0.000074 0.000130 0.000000 45 H 0.000075 -0.000010 -0.000096 0.002817 0.000209 -0.000002 46 H 0.000021 -0.000000 0.000000 -0.000137 0.004845 -0.000000 47 H 0.000044 -0.000000 0.000000 -0.000060 -0.003405 0.000000 48 H 0.000564 -0.000000 0.000000 -0.000014 -0.003788 -0.000000 37 38 39 40 41 42 1 S -0.000025 -0.000000 -0.000000 0.000014 0.000000 -0.000000 2 F -0.000000 0.000000 0.000000 -0.000000 -0.000017 -0.000019 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000806 -0.000942 4 O 0.000000 -0.000000 -0.000000 0.000101 0.011787 0.000000 5 N -0.000000 0.000000 -0.000000 0.000000 -0.000076 0.000000 6 N -0.000000 0.000000 0.000000 -0.000001 0.000106 0.000000 7 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 8 N 0.000004 0.000001 -0.000001 0.008335 0.000004 0.000000 9 N -0.000000 0.000720 0.000707 -0.000000 -0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000051 0.000000 11 C -0.000000 -0.000000 0.000000 -0.000000 -0.000022 -0.000000 12 C 0.000000 -0.000000 -0.000000 0.000005 0.000432 -0.000000 13 C 0.000000 0.000000 0.000000 -0.000016 -0.010245 0.000008 14 C 0.000000 0.000000 -0.000000 0.000005 0.000342 -0.000000 15 C -0.000000 -0.000000 -0.000000 0.000002 0.000039 0.000000 16 C -0.000001 -0.000000 -0.000000 -0.000137 -0.000011 0.000000 17 C 0.003658 0.000001 0.000002 0.000300 0.000000 0.000000 18 C -0.008079 -0.000143 -0.000126 -0.009211 -0.000000 -0.000000 19 C -0.000172 -0.003491 -0.003619 -0.000158 -0.000000 0.000000 20 C -0.034872 0.001494 0.001522 -0.035401 -0.000000 -0.000000 21 C 0.372060 -0.024886 0.000431 0.003830 -0.000000 -0.000000 22 C -0.027608 0.375823 0.003318 0.000497 0.000000 -0.000000 23 C 0.002431 -0.035975 -0.036492 0.002597 -0.000000 0.000000 24 C 0.000562 0.003242 0.376652 -0.031908 0.000000 0.000000 25 C 0.003736 0.000503 -0.025127 0.376974 -0.000000 -0.000000 26 C 0.000000 0.000000 0.000000 -0.000001 -0.027209 0.000231 27 C -0.000000 -0.000000 0.000000 0.000000 0.370693 0.003923 28 C -0.000000 -0.000000 -0.000000 0.000000 -0.033679 -0.030332 29 C 0.000000 0.000000 0.000000 -0.000000 0.004357 0.371495 30 C 0.000000 -0.000000 -0.000000 0.000000 -0.000058 -0.024965 31 C -0.000000 -0.000000 -0.000000 -0.000000 0.003265 0.002040 32 H -0.000000 0.000000 0.000000 -0.000000 -0.000001 0.000000 33 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 34 H 0.000000 0.000000 -0.000000 0.000603 -0.000247 -0.000000 35 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000020 0.000000 36 H 0.000552 0.000001 0.000000 -0.000003 0.000000 -0.000000 37 H 0.534809 -0.003812 0.000017 -0.000148 0.000000 -0.000000 38 H -0.003812 0.502364 -0.000137 0.000016 -0.000000 0.000000 39 H 0.000017 -0.000137 0.502196 -0.003746 0.000000 -0.000000 40 H -0.000148 0.000016 -0.003746 0.522633 0.000000 0.000000 41 H 0.000000 -0.000000 0.000000 0.000000 0.493900 -0.000132 42 H -0.000000 0.000000 -0.000000 0.000000 -0.000132 0.499426 43 H -0.000000 -0.000000 -0.000000 -0.000000 0.000012 -0.004073 44 H -0.000000 0.000000 0.000000 -0.000000 -0.000018 0.000000 45 H -0.000000 0.000000 0.000000 0.000003 -0.000015 0.000000 46 H -0.000000 -0.000000 -0.000000 0.000042 0.000044 -0.000000 47 H 0.000000 -0.000000 0.000000 0.000000 0.000002 -0.000000 48 H 0.000000 0.000000 0.000000 -0.000000 -0.000021 0.000000 43 44 45 46 47 48 1 S 0.000000 0.000213 -0.001125 0.000071 0.001176 -0.000206 2 F -0.000320 0.007589 0.000165 -0.000004 -0.000001 0.000031 3 F -0.000020 -0.000000 -0.000000 0.000000 0.000000 -0.000000 4 O 0.000000 0.003336 -0.003211 0.010692 0.000192 -0.000015 5 N -0.000000 -0.034368 -0.031549 -0.000002 0.000001 0.000000 6 N 0.000000 0.003308 0.001509 -0.000000 0.000000 -0.000000 7 N -0.000000 0.000210 -0.000206 0.000000 0.000000 -0.000000 8 N 0.000000 0.000185 0.001971 0.003810 -0.000064 0.000067 9 N 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 10 C -0.000000 -0.000290 -0.000039 -0.000000 -0.000000 -0.000000 11 C -0.000013 -0.002406 0.003305 -0.000000 0.000000 0.000001 12 C 0.000004 0.375997 0.379117 0.000357 -0.000054 0.000031 13 C -0.000124 -0.033565 -0.035080 -0.006820 0.004455 -0.007454 14 C 0.000001 0.000338 -0.005967 -0.034545 -0.030930 -0.031224 15 C 0.000001 -0.000079 -0.000101 0.388818 0.388858 0.385697 16 C -0.000000 0.000860 0.002694 -0.008791 -0.003963 0.005599 17 C 0.000000 -0.000004 0.000000 0.000001 -0.000058 0.000001 18 C -0.000000 -0.000021 0.000567 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 0.003524 -0.004231 0.005035 -0.001372 -0.000024 0.007409 27 C 0.000362 -0.000249 -0.000036 0.000412 0.000022 -0.000014 28 C 0.001678 0.000002 0.000001 -0.000002 0.000001 -0.000067 29 C -0.022333 -0.000007 -0.000000 -0.000000 -0.000000 -0.000020 30 C 0.368294 0.000210 0.000001 0.000002 0.000000 -0.000065 31 C -0.029737 0.000823 0.000075 0.000021 0.000044 0.000564 32 H -0.000000 0.000006 -0.000010 -0.000000 -0.000000 -0.000000 33 H 0.000039 0.000415 -0.000096 0.000000 0.000000 0.000000 34 H -0.000000 0.000074 0.002817 -0.000137 -0.000060 -0.000014 35 H 0.000005 0.000130 0.000209 0.004845 -0.003405 -0.003788 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 0.000044 0.000002 -0.000021 42 H -0.004073 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.496645 -0.000001 -0.000000 0.000000 0.000000 -0.000001 44 H -0.000001 0.539164 -0.022450 -0.000016 -0.000007 -0.000004 45 H -0.000000 -0.022450 0.536120 -0.000002 0.000001 -0.000002 46 H 0.000000 -0.000016 -0.000002 0.551398 -0.027076 -0.026907 47 H 0.000000 -0.000007 0.000001 -0.027076 0.551065 -0.026251 48 H -0.000001 -0.000004 -0.000002 -0.026907 -0.026251 0.554841 Mulliken charges: 1 1 S 0.328130 2 F -0.337904 3 F -0.335176 4 O -0.621886 5 N -0.270650 6 N -0.300236 7 N -0.521530 8 N -0.545168 9 N -0.524968 10 C 0.188132 11 C 0.250061 12 C -0.088110 13 C 0.300957 14 C -0.146956 15 C -0.370824 16 C 0.073760 17 C -0.416135 18 C 0.308293 19 C 0.271964 20 C 0.071341 21 C -0.162380 22 C -0.137083 23 C 0.058887 24 C -0.132848 25 C -0.148262 26 C -0.033231 27 C -0.216950 28 C 0.421621 29 C -0.213931 30 C -0.206973 31 C 0.367883 32 H 0.168608 33 H 0.187717 34 H 0.362664 35 H 0.148413 36 H 0.211242 37 H 0.156887 38 H 0.184279 39 H 0.184403 40 H 0.164771 41 H 0.187541 42 H 0.183341 43 H 0.186058 44 H 0.164856 45 H 0.166342 46 H 0.145149 47 H 0.146091 48 H 0.141812 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.328130 2 F -0.337904 3 F -0.335176 4 O -0.259222 5 N -0.270650 6 N -0.300236 7 N -0.521530 8 N -0.545168 9 N -0.524968 10 C 0.356740 11 C 0.437778 12 C 0.243088 13 C 0.300957 14 C 0.001458 15 C 0.062228 16 C 0.073760 17 C -0.204893 18 C 0.308293 19 C 0.271964 20 C 0.071341 21 C -0.005493 22 C 0.047196 23 C 0.058887 24 C 0.051554 25 C 0.016509 26 C -0.033231 27 C -0.029409 28 C 0.421621 29 C -0.030590 30 C -0.020915 31 C 0.367883 APT charges: 1 1 S -0.174290 2 F -0.647790 3 F -0.671525 4 O -0.892260 5 N -0.295966 6 N -0.301451 7 N -0.608948 8 N -0.719484 9 N -0.614362 10 C 0.293888 11 C 0.375424 12 C 0.309856 13 C 0.661877 14 C 0.008986 15 C 0.012043 16 C 0.478430 17 C -0.056166 18 C 0.152829 19 C 0.532318 20 C 0.378507 21 C -0.201312 22 C 0.105118 23 C -0.189585 24 C 0.125423 25 C -0.212729 26 C -0.010896 27 C -0.151419 28 C 0.717263 29 C -0.096262 30 C -0.031453 31 C 0.525852 32 H 0.048131 33 H 0.092898 34 H 0.505726 35 H -0.003165 36 H 0.114311 37 H 0.041395 38 H 0.044654 39 H 0.044201 40 H 0.073721 41 H 0.125475 42 H 0.064909 43 H 0.065710 44 H 0.014925 45 H -0.016027 46 H 0.018392 47 H -0.017810 48 H -0.019362 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.174290 2 F -0.647790 3 F -0.671525 4 O -0.386534 5 N -0.295966 6 N -0.301451 7 N -0.608948 8 N -0.719484 9 N -0.614362 10 C 0.342019 11 C 0.468321 12 C 0.308754 13 C 0.661877 14 C 0.005821 15 C -0.006736 16 C 0.478430 17 C 0.058145 18 C 0.152829 19 C 0.532318 20 C 0.378507 21 C -0.159917 22 C 0.149772 23 C -0.189585 24 C 0.169625 25 C -0.139008 26 C -0.010896 27 C -0.025944 28 C 0.717263 29 C -0.031352 30 C 0.034257 31 C 0.525852 Electronic spatial extent (au): = 100249.9339 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.4053 Y= 0.7822 Z= -2.1686 Tot= 10.6577 Quadrupole moment (field-independent basis, Debye-Ang): XX= -194.6943 YY= -197.1592 ZZ= -224.9999 XY= -83.1106 XZ= -80.4545 YZ= 7.6097 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.9235 YY= 8.4586 ZZ= -19.3821 XY= -83.1106 XZ= -80.4545 YZ= 7.6097 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -260.8466 YYY= -5166.4797 ZZZ= -3855.2254 XYY= -865.8432 XXY= -1607.9485 XXZ= -1172.9624 XZZ= -917.8309 YZZ= -1425.6579 YYZ= -1044.0431 XYZ= -483.0910 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3616.4128 YYYY= -95714.5203 ZZZZ= -58843.8764 XXXY= -1821.0169 XXXZ= -2350.4615 YYYX= -10255.7503 YYYZ= -25243.2193 ZZZX= -11441.5579 ZZZY= -22556.7600 XXYY= -15335.6899 XXZZ= -10481.8346 YYZZ= -20327.8923 XXYZ= -8034.7819 YYXZ= -4226.5631 ZZXY= -4769.6237 N-N= 3.124690794191D+03 E-N=-1.045162549019D+04 KE= 1.783679449151D+03 Exact polarizability: 401.030 -85.164 275.687 36.851-111.513 428.647 Approx polarizability: 623.527-159.350 385.920 38.614-147.017 580.149 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 --- -8.2341 0.0004 0.0011 0.0018 3.4466 5.1660 Low frequencies --- 14.9099 25.7409 27.9488 Diagonal vibrational polarizability: 99.7929623 97.2722732 95.6363997 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 -- 14.8249 25.7281 27.9387 Red. masses -- 8.2657 5.7742 7.2912 Frc consts -- 0.0011 0.0023 0.0034 IR Inten -- 0.4294 0.2322 0.8128 Atom AN X Y Z X Y Z X Y Z 1 16 -0.08 -0.15 -0.07 0.02 0.07 0.01 -0.04 0.02 0.01 2 9 0.02 0.08 0.08 -0.08 -0.10 -0.03 -0.00 0.03 -0.10 3 9 -0.08 0.04 -0.05 0.08 0.18 0.05 0.01 -0.20 0.04 4 8 -0.04 -0.07 -0.06 -0.03 -0.04 -0.03 -0.04 0.08 0.07 5 7 0.09 -0.09 0.04 -0.02 -0.07 0.02 -0.03 0.03 0.06 6 7 0.08 -0.17 0.02 -0.04 -0.09 0.10 -0.09 0.04 0.27 7 7 0.17 -0.13 0.08 0.06 -0.12 0.03 0.11 -0.02 0.14 8 7 -0.02 0.02 -0.02 -0.03 -0.06 -0.04 -0.04 0.03 -0.01 9 7 0.08 0.25 0.05 0.03 0.07 -0.01 0.12 0.04 -0.15 10 6 0.13 -0.18 0.05 0.01 -0.11 0.10 -0.00 0.01 0.31 11 6 0.14 -0.07 0.07 0.04 -0.09 -0.02 0.09 -0.00 -0.01 12 6 0.05 -0.05 0.02 -0.05 -0.05 -0.02 -0.09 0.07 -0.01 13 6 -0.01 -0.02 -0.01 -0.04 -0.04 -0.03 -0.04 0.05 0.02 14 6 -0.04 0.02 -0.02 -0.03 -0.06 -0.03 -0.04 0.05 0.00 15 6 -0.09 0.04 -0.06 -0.00 -0.07 -0.02 -0.03 0.05 -0.00 16 6 -0.04 -0.02 -0.03 -0.03 -0.04 -0.03 -0.04 0.04 -0.00 17 6 -0.08 -0.14 -0.07 0.03 0.09 0.02 -0.02 0.01 0.00 18 6 -0.04 -0.05 -0.04 -0.00 0.01 -0.01 -0.02 0.01 -0.01 19 6 0.05 0.19 0.04 0.02 0.05 -0.01 0.09 0.03 -0.12 20 6 -0.02 0.00 -0.02 0.00 0.02 -0.01 -0.00 0.01 -0.04 21 6 -0.05 -0.05 -0.04 0.09 0.19 0.02 0.02 -0.02 -0.04 22 6 -0.03 0.01 -0.02 0.09 0.20 0.03 0.05 -0.01 -0.06 23 6 0.03 0.12 0.01 0.01 0.04 -0.01 0.05 0.02 -0.09 24 6 0.06 0.17 0.03 -0.07 -0.14 -0.06 0.03 0.05 -0.09 25 6 0.03 0.11 0.01 -0.08 -0.14 -0.05 -0.00 0.04 -0.07 26 6 -0.02 0.02 0.00 -0.03 -0.02 -0.02 -0.01 0.01 0.00 27 6 -0.05 0.01 -0.03 0.01 0.05 0.01 -0.01 -0.05 0.03 28 6 -0.05 0.05 -0.02 0.04 0.11 0.03 0.01 -0.14 0.00 29 6 -0.03 0.10 0.03 0.02 0.09 0.03 0.03 -0.16 -0.06 30 6 -0.01 0.11 0.06 -0.03 0.01 0.00 0.03 -0.09 -0.09 31 6 -0.00 0.07 0.04 -0.05 -0.04 -0.02 0.01 -0.02 -0.06 32 1 0.14 -0.23 0.05 0.00 -0.13 0.15 -0.02 0.01 0.47 33 1 0.16 -0.02 0.09 0.07 -0.09 -0.09 0.15 -0.02 -0.17 34 1 -0.02 -0.06 -0.05 -0.03 -0.05 -0.03 -0.07 0.08 0.06 35 1 -0.02 0.05 0.01 -0.04 -0.07 -0.04 -0.04 0.04 -0.00 36 1 -0.09 -0.21 -0.09 0.05 0.14 0.04 -0.02 -0.00 0.00 37 1 -0.10 -0.13 -0.06 0.15 0.32 0.05 0.02 -0.05 -0.02 38 1 -0.05 -0.03 -0.03 0.16 0.34 0.06 0.07 -0.04 -0.06 39 1 0.10 0.26 0.05 -0.13 -0.26 -0.08 0.03 0.08 -0.11 40 1 0.06 0.15 0.02 -0.14 -0.27 -0.09 -0.02 0.06 -0.07 41 1 -0.06 -0.03 -0.06 0.03 0.08 0.01 -0.02 -0.05 0.07 42 1 -0.04 0.13 0.04 0.04 0.13 0.04 0.04 -0.22 -0.08 43 1 0.01 0.14 0.09 -0.04 -0.01 0.00 0.04 -0.11 -0.14 44 1 0.07 -0.01 0.05 -0.04 -0.03 -0.05 -0.07 0.10 -0.09 45 1 0.04 -0.09 0.01 -0.08 -0.05 -0.02 -0.18 0.09 0.01 46 1 -0.11 0.01 -0.09 -0.00 -0.06 -0.00 -0.01 0.07 -0.01 47 1 -0.11 0.07 -0.06 -0.00 -0.07 -0.04 -0.01 0.03 0.01 48 1 -0.10 0.07 -0.05 0.02 -0.07 -0.03 -0.05 0.05 -0.00 4 5 6 A A A Frequencies -- 30.3905 33.7806 43.0883 Red. masses -- 6.5403 7.1243 6.2760 Frc consts -- 0.0036 0.0048 0.0069 IR Inten -- 0.4176 2.1194 0.3189 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.01 -0.06 0.07 0.00 -0.04 0.07 0.22 0.03 2 9 0.11 0.11 0.09 -0.09 -0.06 -0.00 0.02 -0.03 0.03 3 9 -0.15 -0.16 -0.12 -0.13 0.08 -0.13 -0.01 0.01 -0.03 4 8 0.05 -0.02 -0.03 0.07 0.08 -0.06 0.00 -0.09 -0.05 5 7 -0.00 -0.01 0.06 0.03 0.01 0.00 -0.03 -0.08 0.03 6 7 0.02 0.01 -0.00 -0.01 0.03 0.17 -0.02 -0.08 -0.01 7 7 -0.09 0.12 0.19 0.13 -0.04 0.05 -0.09 0.02 0.15 8 7 0.02 -0.04 -0.04 0.08 0.01 -0.00 -0.05 -0.11 -0.05 9 7 -0.03 0.07 0.06 -0.16 -0.12 0.13 0.04 0.08 -0.02 10 6 -0.04 0.08 0.08 0.05 0.00 0.19 -0.05 -0.02 0.06 11 6 -0.07 0.06 0.17 0.12 -0.03 -0.07 -0.07 -0.02 0.12 12 6 0.04 -0.05 0.04 0.00 0.03 -0.04 -0.01 -0.11 0.00 13 6 0.05 -0.01 -0.01 0.03 0.03 -0.04 0.00 -0.08 -0.03 14 6 0.05 -0.03 -0.04 0.07 -0.03 -0.03 -0.00 -0.09 -0.05 15 6 0.07 -0.01 -0.06 0.14 -0.05 -0.00 0.03 -0.10 -0.02 16 6 0.03 -0.04 -0.05 0.08 -0.01 -0.02 -0.01 -0.04 -0.04 17 6 0.01 -0.01 -0.05 0.06 0.03 -0.02 0.05 0.21 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 0.04 0.03 -0.10 -0.07 0.10 0.02 0.05 -0.02 20 6 0.00 -0.01 -0.03 0.04 0.03 0.03 -0.02 -0.00 -0.02 21 6 0.05 0.15 0.00 -0.02 -0.01 0.01 -0.08 -0.14 -0.05 22 6 0.05 0.17 0.02 -0.07 -0.04 0.03 -0.07 -0.13 -0.05 23 6 -0.02 0.02 0.01 -0.04 -0.03 0.07 0.00 0.02 -0.02 24 6 -0.07 -0.15 -0.02 0.03 0.03 0.10 0.05 0.14 0.01 25 6 -0.06 -0.16 -0.04 0.07 0.06 0.07 0.04 0.13 0.01 26 6 0.04 0.01 -0.00 -0.03 0.03 -0.05 0.01 -0.04 -0.02 27 6 -0.03 -0.06 -0.05 -0.04 0.06 -0.08 -0.00 -0.04 -0.03 28 6 -0.08 -0.08 -0.07 -0.12 0.04 -0.10 0.00 0.00 -0.02 29 6 -0.05 -0.03 -0.02 -0.18 -0.01 -0.08 0.01 0.03 0.01 30 6 0.02 0.05 0.03 -0.16 -0.05 -0.04 0.02 0.02 0.03 31 6 0.05 0.06 0.04 -0.09 -0.03 -0.03 0.02 -0.02 0.01 32 1 -0.04 0.11 0.06 0.04 0.01 0.31 -0.05 0.00 0.05 33 1 -0.09 0.07 0.24 0.16 -0.06 -0.20 -0.09 -0.02 0.17 34 1 0.05 -0.04 -0.04 0.11 0.08 -0.05 -0.01 -0.12 -0.07 35 1 0.05 -0.02 -0.05 0.04 -0.08 -0.04 0.00 -0.09 -0.08 36 1 0.01 -0.00 -0.05 0.06 0.04 -0.02 0.09 0.36 0.08 37 1 0.11 0.28 0.01 -0.04 -0.03 -0.03 -0.14 -0.27 -0.06 38 1 0.09 0.30 0.05 -0.12 -0.08 0.01 -0.12 -0.24 -0.07 39 1 -0.12 -0.26 -0.03 0.05 0.04 0.13 0.10 0.26 0.03 40 1 -0.11 -0.28 -0.06 0.13 0.10 0.09 0.09 0.23 0.03 41 1 -0.05 -0.11 -0.09 0.00 0.10 -0.10 -0.01 -0.06 -0.05 42 1 -0.09 -0.05 -0.03 -0.24 -0.03 -0.09 0.02 0.06 0.02 43 1 0.03 0.08 0.07 -0.21 -0.09 -0.03 0.03 0.05 0.05 44 1 0.02 -0.08 0.08 0.01 0.04 -0.08 -0.01 -0.13 0.03 45 1 0.07 -0.09 0.02 -0.04 0.03 -0.04 0.01 -0.14 -0.01 46 1 0.06 -0.01 -0.05 0.16 -0.01 0.02 0.01 -0.11 0.03 47 1 0.06 -0.02 -0.08 0.16 -0.09 0.00 0.01 -0.09 -0.05 48 1 0.08 -0.00 -0.06 0.13 -0.07 -0.01 0.08 -0.13 -0.03 7 8 9 A A A Frequencies -- 60.6498 78.4967 79.3851 Red. masses -- 9.2296 6.5578 5.9710 Frc consts -- 0.0200 0.0238 0.0222 IR Inten -- 2.5117 0.3642 0.6096 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.12 0.04 -0.02 0.00 0.01 -0.05 0.01 -0.09 2 9 -0.02 0.01 0.01 -0.08 -0.14 -0.06 0.02 -0.05 0.12 3 9 -0.03 0.01 -0.01 0.07 0.10 0.02 -0.04 0.02 -0.01 4 8 0.03 0.08 0.04 -0.00 -0.05 -0.03 0.10 0.03 0.07 5 7 0.03 0.07 -0.01 0.11 -0.01 -0.02 0.03 0.01 0.06 6 7 0.02 0.09 0.04 0.13 -0.07 -0.16 0.04 0.02 0.02 7 7 0.06 -0.02 -0.13 0.03 0.17 0.24 0.01 -0.05 -0.09 8 7 -0.02 -0.13 -0.03 -0.00 0.05 0.03 -0.03 0.03 0.04 9 7 0.13 0.37 0.16 0.03 0.03 -0.03 0.11 0.00 -0.23 10 6 0.04 0.04 -0.04 0.09 0.04 0.00 0.03 -0.02 -0.07 11 6 0.05 0.01 -0.11 0.04 0.14 0.21 0.01 -0.04 -0.01 12 6 0.02 0.08 0.01 0.09 0.01 -0.02 0.05 -0.01 0.08 13 6 0.03 0.07 0.03 0.03 0.00 -0.01 0.08 0.00 0.06 14 6 0.04 0.05 0.03 -0.00 0.06 0.03 0.10 -0.05 -0.01 15 6 0.04 0.07 0.00 -0.09 0.07 0.02 0.25 -0.09 0.05 16 6 0.03 0.01 0.01 0.00 0.06 0.03 -0.01 0.00 -0.01 17 6 -0.01 -0.05 -0.01 -0.04 -0.03 -0.00 -0.10 0.04 -0.04 18 6 -0.04 -0.16 -0.04 -0.02 0.01 0.01 -0.09 0.05 0.02 19 6 0.04 0.13 0.08 0.00 0.01 -0.02 0.02 0.02 -0.12 20 6 -0.09 -0.24 -0.05 -0.03 -0.01 0.01 -0.10 0.05 0.03 21 6 -0.10 -0.22 -0.05 -0.02 -0.01 0.01 -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 -0.02 -0.01 -0.01 -0.04 0.03 -0.05 24 6 -0.07 -0.18 -0.01 -0.03 -0.02 -0.01 -0.08 0.05 -0.06 25 6 -0.09 -0.26 -0.04 -0.04 -0.02 -0.01 -0.11 0.06 -0.02 26 6 0.01 0.05 0.02 0.02 -0.01 -0.01 0.06 0.01 0.07 27 6 0.01 0.05 0.02 0.06 0.06 0.01 0.05 0.04 0.05 28 6 -0.03 0.01 0.00 0.01 0.01 -0.02 -0.03 0.00 0.02 29 6 -0.06 -0.04 -0.02 -0.10 -0.15 -0.07 -0.10 -0.07 0.03 30 6 -0.06 -0.04 -0.01 -0.13 -0.20 -0.09 -0.08 -0.08 0.06 31 6 -0.02 0.01 0.01 -0.06 -0.11 -0.05 0.00 -0.04 0.08 32 1 0.04 0.04 -0.03 0.09 0.02 -0.06 0.03 -0.02 -0.12 33 1 0.07 -0.02 -0.16 0.01 0.20 0.35 -0.00 -0.05 0.00 34 1 0.02 0.03 0.01 0.01 -0.02 -0.01 0.09 0.03 0.07 35 1 0.03 0.05 0.04 0.02 0.10 0.06 0.09 -0.10 -0.12 36 1 -0.01 -0.03 -0.02 -0.05 -0.07 -0.02 -0.14 0.05 -0.06 37 1 -0.11 -0.23 -0.07 -0.01 0.00 0.02 -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 -0.04 -0.02 -0.02 -0.09 0.06 -0.09 40 1 -0.09 -0.30 -0.05 -0.05 -0.02 -0.01 -0.14 0.07 -0.02 41 1 0.03 0.08 0.03 0.12 0.15 0.04 0.09 0.08 0.04 42 1 -0.09 -0.08 -0.03 -0.14 -0.21 -0.10 -0.16 -0.11 0.01 43 1 -0.09 -0.08 -0.02 -0.20 -0.31 -0.13 -0.12 -0.13 0.07 44 1 0.02 0.08 0.00 0.10 0.04 -0.02 0.03 -0.03 0.09 45 1 0.02 0.10 0.02 0.08 0.01 -0.02 0.07 -0.02 0.07 46 1 0.06 0.08 -0.02 -0.12 0.02 -0.01 0.25 -0.06 0.19 47 1 0.06 0.05 0.01 -0.12 0.11 0.05 0.25 -0.12 -0.04 48 1 0.02 0.09 0.01 -0.12 0.07 0.02 0.38 -0.15 0.04 10 11 12 A A A Frequencies -- 96.4214 109.0169 138.5682 Red. masses -- 5.4446 4.7293 5.9907 Frc consts -- 0.0298 0.0331 0.0678 IR Inten -- 0.4732 0.3832 5.2280 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 -0.05 2 9 0.03 -0.05 0.01 -0.05 0.03 -0.11 0.02 0.05 -0.04 3 9 -0.01 0.05 -0.09 -0.01 -0.04 -0.02 0.01 0.01 -0.02 4 8 0.02 -0.11 -0.08 0.00 0.11 -0.00 0.00 0.02 -0.03 5 7 0.07 -0.02 -0.12 -0.04 0.02 -0.05 -0.04 0.01 0.05 6 7 0.04 0.14 0.07 -0.05 -0.12 -0.12 -0.04 -0.02 0.02 7 7 -0.02 0.10 0.01 0.06 0.02 0.10 -0.02 -0.04 -0.02 8 7 -0.00 0.06 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 -0.03 0.26 -0.09 -0.24 10 6 -0.01 0.21 0.14 0.02 -0.11 -0.03 -0.03 -0.04 -0.02 11 6 0.03 -0.04 -0.14 0.02 0.10 0.08 -0.03 -0.01 0.02 12 6 0.10 -0.05 -0.08 -0.09 0.07 -0.08 -0.03 -0.01 0.01 13 6 0.03 -0.08 -0.05 -0.05 0.04 -0.04 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 -0.09 -0.06 0.11 0.17 -0.14 0.13 -0.11 0.14 -0.17 16 6 0.00 0.04 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 0.00 -0.04 0.02 19 6 0.03 0.00 -0.02 0.03 -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 -0.01 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 0.03 -0.05 -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 0.01 -0.05 0.01 0.04 -0.02 27 6 -0.02 -0.08 -0.09 -0.06 -0.02 -0.05 0.02 0.04 -0.02 28 6 0.01 0.02 -0.06 -0.00 0.01 -0.03 0.01 0.01 -0.03 29 6 0.05 0.11 0.01 0.07 0.10 -0.02 -0.01 -0.02 -0.05 30 6 0.05 0.08 0.03 0.07 0.11 -0.04 -0.00 -0.01 -0.05 31 6 0.02 -0.03 -0.01 -0.01 0.05 -0.06 0.01 0.03 -0.03 32 1 -0.04 0.34 0.29 0.03 -0.21 -0.06 -0.02 -0.06 -0.04 33 1 0.04 -0.16 -0.27 0.04 0.22 0.15 -0.03 -0.00 0.03 34 1 0.04 -0.07 -0.06 0.04 0.15 0.02 0.02 0.01 -0.04 35 1 0.03 0.01 0.03 -0.03 -0.14 -0.06 0.01 0.06 0.11 36 1 -0.09 -0.07 0.01 -0.04 -0.04 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 -0.06 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 -0.12 -0.13 -0.09 -0.06 -0.05 0.02 0.05 -0.01 42 1 0.08 0.20 0.05 0.13 0.14 0.00 -0.02 -0.05 -0.06 43 1 0.08 0.14 0.08 0.11 0.16 -0.03 -0.01 -0.03 -0.06 44 1 0.09 -0.07 -0.03 -0.07 0.10 -0.17 -0.03 -0.02 0.00 45 1 0.16 -0.04 -0.08 -0.18 0.10 -0.06 -0.04 -0.03 0.00 46 1 -0.14 -0.12 0.14 0.20 -0.06 0.26 -0.04 0.14 -0.42 47 1 -0.14 0.01 0.14 0.20 -0.19 0.12 -0.06 0.08 -0.09 48 1 -0.07 -0.13 0.09 0.22 -0.24 0.10 -0.31 0.29 -0.14 13 14 15 A A A Frequencies -- 149.1989 159.2922 178.2807 Red. masses -- 8.5059 7.4612 7.5131 Frc consts -- 0.1116 0.1115 0.1407 IR Inten -- 7.8122 0.0680 1.7097 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.07 -0.01 -0.02 0.04 0.07 0.00 -0.06 -0.05 2 9 0.14 0.18 0.01 0.16 0.30 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 -0.06 -0.07 -0.02 0.02 5 7 -0.08 -0.04 0.12 -0.00 -0.02 -0.03 0.08 -0.03 -0.21 6 7 -0.07 -0.04 0.08 -0.01 -0.00 -0.00 0.06 0.02 -0.10 7 7 -0.09 -0.12 -0.04 -0.00 0.00 0.00 0.07 0.12 0.05 8 7 0.09 0.25 0.07 -0.08 -0.11 -0.01 0.00 -0.06 -0.05 9 7 0.07 0.20 0.08 -0.05 -0.15 -0.02 0.07 0.08 -0.02 10 6 -0.08 -0.08 -0.01 -0.01 0.01 0.02 0.05 0.10 0.05 11 6 -0.10 -0.09 0.04 0.00 -0.01 -0.03 0.09 0.03 -0.11 12 6 -0.02 -0.09 0.06 0.00 -0.02 -0.02 0.02 0.03 -0.07 13 6 0.01 -0.01 -0.03 -0.02 -0.00 -0.03 -0.08 -0.03 0.01 14 6 -0.00 0.02 -0.01 -0.01 -0.02 0.02 -0.04 -0.10 -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 0.02 -0.04 0.01 0.04 -0.03 -0.13 -0.07 17 6 0.06 0.10 0.04 -0.06 -0.13 0.00 0.08 0.14 0.02 18 6 0.10 0.22 0.06 -0.08 -0.17 -0.02 0.06 0.09 -0.00 19 6 -0.02 -0.06 -0.01 0.04 0.04 0.03 -0.03 -0.04 0.00 20 6 0.06 0.12 0.03 -0.05 -0.11 -0.01 0.05 0.08 0.00 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 -0.06 -0.05 -0.01 23 6 -0.07 -0.19 -0.06 0.07 0.13 0.05 -0.07 -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 0.03 -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 -0.05 -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 -0.08 0.06 30 6 -0.04 -0.09 -0.09 -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 0.02 0.05 32 1 -0.07 -0.08 -0.06 -0.01 0.02 0.04 0.03 0.15 0.17 33 1 -0.11 -0.11 0.06 0.01 -0.02 -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 -0.05 0.08 0.14 0.05 -0.09 -0.08 -0.02 39 1 -0.09 -0.20 -0.07 0.07 0.13 0.05 -0.03 -0.09 0.03 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 -0.19 -0.14 -0.12 -0.20 -0.15 -0.02 -0.07 0.07 43 1 -0.07 -0.13 -0.11 -0.08 -0.11 -0.13 -0.03 -0.01 0.01 44 1 -0.05 -0.14 0.11 0.00 -0.02 0.02 0.05 0.09 -0.05 45 1 0.01 -0.16 0.02 0.03 -0.03 -0.03 0.06 0.11 -0.05 46 1 -0.12 -0.08 0.11 -0.01 -0.15 0.37 0.18 0.06 -0.21 47 1 -0.12 0.05 0.07 0.00 -0.05 0.07 0.17 -0.17 -0.15 48 1 -0.03 -0.09 0.04 0.25 -0.26 0.12 0.02 0.04 -0.12 16 17 18 A A A Frequencies -- 192.5455 206.9547 219.8504 Red. masses -- 4.7237 4.1975 1.6055 Frc consts -- 0.1032 0.1059 0.0457 IR Inten -- 2.2253 6.5706 0.0553 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 -0.04 0.13 -0.04 0.05 -0.09 0.02 -0.01 -0.01 3 9 0.02 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 -0.02 0.02 5 7 -0.09 0.06 -0.08 0.05 -0.03 0.03 -0.01 0.02 -0.02 6 7 -0.12 -0.04 -0.05 0.06 0.02 0.01 -0.01 0.01 -0.01 7 7 0.07 0.02 0.03 -0.03 -0.00 -0.01 0.02 0.01 -0.00 8 7 -0.02 -0.02 0.03 -0.05 -0.07 0.09 -0.05 -0.05 -0.01 9 7 -0.04 0.00 0.05 -0.07 -0.01 0.14 0.02 0.00 0.03 10 6 -0.02 -0.07 0.02 0.01 0.04 -0.01 0.01 0.00 0.00 11 6 0.02 0.10 -0.04 -0.00 -0.05 0.02 0.01 0.03 -0.01 12 6 -0.10 0.07 -0.09 0.04 -0.03 0.03 -0.01 0.02 -0.01 13 6 0.01 -0.01 0.01 0.01 0.00 -0.00 -0.00 0.00 0.01 14 6 -0.00 -0.01 0.01 0.02 -0.04 0.01 -0.02 -0.01 -0.02 15 6 -0.06 0.04 -0.06 0.06 0.05 -0.11 0.02 0.03 -0.06 16 6 -0.00 -0.03 0.01 -0.00 -0.09 0.01 -0.05 -0.05 -0.02 17 6 -0.03 0.03 0.02 -0.08 0.08 0.05 0.00 0.04 0.04 18 6 -0.03 0.01 0.04 -0.09 0.01 0.11 -0.01 0.01 0.02 19 6 0.03 -0.01 -0.02 0.10 -0.03 -0.04 0.02 -0.03 0.01 20 6 -0.02 0.00 0.03 -0.08 0.00 0.11 0.01 0.02 0.02 21 6 0.01 -0.02 0.04 0.03 -0.06 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 0.12 -0.02 -0.06 0.01 -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 -0.10 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 0.04 -0.11 -0.07 -0.02 0.05 -0.01 0.05 0.04 0.00 28 6 0.01 -0.02 -0.05 -0.00 0.02 -0.02 0.02 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 -0.06 0.01 -0.00 -0.00 31 6 0.07 -0.07 0.04 -0.02 0.04 -0.05 0.03 0.00 -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 -0.06 -0.03 -0.09 0.03 0.02 0.04 -0.02 34 1 -0.02 0.08 0.14 0.07 0.02 -0.04 -0.06 -0.04 0.01 35 1 0.00 0.01 0.05 0.01 -0.04 0.05 -0.01 -0.00 -0.02 36 1 -0.03 0.06 0.02 -0.10 0.17 0.05 0.02 0.09 0.06 37 1 0.02 -0.03 0.06 0.05 -0.11 0.22 0.02 -0.00 0.04 38 1 0.07 -0.04 0.01 0.22 -0.10 0.05 0.02 -0.03 0.01 39 1 -0.01 0.02 -0.07 -0.03 0.06 -0.19 -0.00 -0.01 -0.00 40 1 -0.06 0.03 -0.01 -0.18 0.06 0.01 0.01 0.02 0.02 41 1 0.06 -0.12 -0.10 -0.02 0.05 -0.01 0.05 0.05 0.00 42 1 -0.05 0.02 0.02 0.02 -0.00 -0.05 -0.02 -0.03 -0.02 43 1 -0.01 -0.02 0.11 0.01 0.02 -0.07 -0.01 -0.02 -0.00 44 1 -0.10 0.05 -0.15 0.05 -0.02 0.04 -0.01 0.02 -0.03 45 1 -0.14 0.14 -0.06 0.05 -0.06 0.02 -0.02 0.04 -0.00 46 1 0.13 0.19 -0.38 0.25 0.21 -0.39 -0.27 -0.25 0.29 47 1 0.10 -0.14 0.17 0.23 -0.16 0.02 -0.23 0.30 -0.48 48 1 -0.45 0.12 -0.06 -0.24 0.18 -0.09 0.57 0.05 -0.03 19 20 21 A A A Frequencies -- 233.4665 257.7467 278.6420 Red. masses -- 3.4646 4.9729 6.7781 Frc consts -- 0.1113 0.1946 0.3101 IR Inten -- 1.4793 0.2311 0.6674 Atom AN X Y Z X Y Z X Y Z 1 16 -0.08 -0.04 0.14 -0.00 0.02 -0.04 -0.10 0.08 -0.06 2 9 0.03 -0.02 -0.03 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 -0.04 -0.01 0.03 -0.07 -0.09 -0.03 -0.11 -0.08 -0.03 5 7 0.04 -0.01 0.03 -0.04 -0.04 -0.16 -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 -0.09 -0.03 -0.05 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 0.00 -0.03 0.02 0.01 0.01 -0.11 -0.02 -0.02 0.00 12 6 0.03 -0.01 0.03 -0.03 -0.01 -0.05 0.00 -0.02 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 -0.03 -0.05 0.08 -0.07 15 6 0.12 -0.00 -0.03 -0.04 -0.09 0.05 0.18 0.10 -0.10 16 6 -0.12 -0.02 -0.00 0.01 0.03 -0.01 -0.07 0.17 -0.05 17 6 0.04 -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 0.05 0.03 -0.04 -0.01 -0.01 0.01 -0.00 -0.06 -0.05 21 6 0.01 0.05 -0.05 0.01 -0.02 0.01 0.02 -0.13 -0.04 22 6 -0.06 0.01 -0.02 0.02 -0.01 0.01 0.06 -0.02 0.03 23 6 -0.06 -0.03 0.02 0.03 0.00 0.02 0.13 0.04 0.14 24 6 0.00 -0.02 0.04 0.01 -0.01 0.01 0.05 -0.05 0.10 25 6 0.06 0.01 -0.00 -0.01 -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 0.04 -0.02 0.20 0.29 0.14 -0.05 -0.10 -0.03 28 6 0.03 0.02 -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 0.16 -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 -0.10 -0.05 0.00 -0.08 -0.07 -0.02 -0.14 -0.03 -0.00 35 1 -0.07 -0.04 -0.07 -0.04 -0.05 -0.04 -0.05 0.04 -0.16 36 1 0.11 0.00 0.12 -0.03 -0.00 -0.04 -0.08 -0.06 -0.11 37 1 0.01 0.08 -0.09 0.01 -0.04 0.02 0.00 -0.19 -0.04 38 1 -0.11 0.02 -0.03 0.02 -0.00 0.01 -0.00 0.04 0.02 39 1 0.01 -0.04 0.08 0.01 -0.00 0.00 0.05 -0.06 0.08 40 1 0.11 0.01 0.01 -0.00 -0.03 0.01 0.07 -0.22 0.03 41 1 0.07 0.05 -0.02 0.25 0.37 0.18 -0.07 -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 -0.01 -0.02 -0.06 -0.07 -0.02 0.01 0.01 0.02 44 1 0.04 0.02 0.05 -0.04 -0.03 -0.05 0.00 -0.02 0.05 45 1 0.03 -0.04 0.02 0.03 0.06 -0.03 0.04 -0.05 -0.02 46 1 0.42 0.32 -0.26 0.09 0.05 -0.08 0.27 0.23 -0.06 47 1 0.38 -0.35 0.19 0.08 -0.21 0.29 0.26 -0.06 -0.21 48 1 -0.25 0.03 -0.03 -0.31 -0.17 0.02 0.23 0.16 -0.08 22 23 24 A A A Frequencies -- 283.1015 290.7536 300.9813 Red. masses -- 6.9678 4.5344 7.1031 Frc consts -- 0.3290 0.2258 0.3791 IR Inten -- 0.5174 1.0133 6.1196 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.13 0.11 -0.04 -0.07 -0.10 -0.03 0.03 -0.04 2 9 0.00 0.02 -0.01 0.00 0.00 -0.02 -0.02 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 0.11 -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 -0.06 -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 -0.04 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 0.02 16 6 0.03 -0.03 0.05 -0.04 -0.06 -0.05 -0.03 0.03 -0.02 17 6 0.14 0.15 0.16 0.06 0.22 0.01 -0.02 0.02 -0.04 18 6 0.09 0.11 0.07 0.02 0.07 -0.01 -0.01 0.02 -0.02 19 6 -0.01 0.24 -0.04 0.06 0.05 0.06 0.02 -0.02 0.05 20 6 -0.04 -0.11 -0.02 -0.00 -0.03 -0.03 0.02 -0.00 -0.03 21 6 -0.14 -0.16 -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 0.02 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 0.00 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 -0.01 -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 0.00 0.00 30 6 0.00 0.00 -0.00 0.01 -0.00 -0.01 0.01 -0.00 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 -0.04 -0.06 0.02 0.08 0.11 -0.10 -0.39 -0.04 34 1 0.12 0.09 0.02 -0.12 -0.04 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 -0.04 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 0.02 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 0.05 0.01 0.00 -0.01 0.00 0.03 0.02 0.03 42 1 -0.01 -0.02 -0.01 0.01 -0.00 -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 0.01 0.01 -0.01 -0.04 0.02 0.03 -0.19 0.04 0.02 46 1 -0.01 -0.00 -0.08 -0.13 -0.14 0.13 -0.19 -0.11 0.05 47 1 -0.00 0.09 -0.26 -0.13 -0.12 0.38 -0.18 0.10 0.02 48 1 0.17 0.20 -0.04 -0.31 -0.36 0.06 -0.05 -0.05 0.01 25 26 27 A A A Frequencies -- 318.9402 342.1210 385.2779 Red. masses -- 7.1633 8.1115 4.5179 Frc consts -- 0.4293 0.5594 0.3951 IR Inten -- 5.5697 4.2543 5.6911 Atom AN X Y Z X Y Z X Y Z 1 16 -0.15 -0.00 0.06 0.09 -0.02 -0.01 -0.02 -0.06 -0.08 2 9 0.04 -0.09 0.14 0.18 -0.21 0.25 0.00 -0.04 -0.01 3 9 0.06 -0.11 0.14 0.06 -0.07 0.05 0.02 0.02 -0.01 4 8 0.30 0.25 -0.23 -0.23 0.20 -0.07 -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 0.12 -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 0.03 -0.03 -0.04 -0.07 12 6 0.02 -0.04 -0.03 -0.07 0.07 0.01 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 0.05 -0.03 -0.04 -0.14 0.02 -0.02 0.02 0.19 0.12 15 6 -0.12 -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 -0.03 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 0.00 -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 0.02 -0.04 -0.02 0.05 -0.11 0.01 0.04 0.01 27 6 -0.01 0.05 -0.02 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 -0.01 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 0.01 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 -0.21 0.06 -0.01 -0.04 -0.12 34 1 0.51 0.22 -0.22 -0.14 0.26 -0.02 -0.00 -0.07 -0.07 35 1 0.13 0.05 -0.09 -0.27 -0.12 0.06 0.02 0.21 0.16 36 1 0.04 0.11 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 0.01 0.06 -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 -0.03 0.01 -0.11 0.05 0.01 0.06 0.04 0.01 41 1 0.01 0.07 -0.05 0.02 0.05 -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 0.01 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 -0.10 -0.00 0.03 0.18 0.13 0.29 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 -0.07 -0.03 0.15 -0.06 0.01 0.10 0.10 0.18 28 29 30 A A A Frequencies -- 393.4319 406.8775 410.7728 Red. masses -- 6.4268 2.9955 7.1826 Frc consts -- 0.5861 0.2922 0.7141 IR Inten -- 0.5049 0.0098 10.5611 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 -0.14 -0.04 -0.00 0.00 0.00 0.10 -0.06 0.00 3 9 0.09 0.10 0.06 -0.00 0.00 -0.00 0.04 -0.14 0.25 4 8 0.00 -0.01 0.01 0.00 0.00 -0.00 0.02 -0.13 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 -0.01 -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 -0.06 0.03 14 6 0.00 -0.02 -0.03 -0.00 -0.01 -0.00 0.06 -0.00 0.01 15 6 -0.02 -0.04 -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 0.03 0.00 -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 0.00 -0.00 0.00 -0.10 0.13 -0.18 28 6 -0.13 -0.18 -0.09 0.00 -0.00 0.00 -0.13 0.17 -0.16 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 0.00 -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 -0.00 33 1 0.00 -0.02 -0.02 -0.00 -0.00 0.01 -0.00 0.02 0.00 34 1 -0.04 -0.05 -0.02 0.00 0.00 -0.00 -0.30 -0.24 0.17 35 1 0.00 -0.03 -0.04 -0.00 -0.01 -0.00 0.10 0.03 0.00 36 1 0.00 -0.04 0.00 0.00 0.03 0.01 -0.04 0.02 0.01 37 1 -0.00 -0.00 0.02 -0.20 -0.41 -0.09 -0.00 -0.01 -0.05 38 1 0.00 -0.01 0.00 0.19 0.39 0.09 -0.01 0.03 -0.01 39 1 -0.01 0.00 -0.01 -0.19 -0.40 -0.09 0.01 -0.03 0.02 40 1 -0.02 -0.00 0.00 0.19 0.39 0.09 0.06 0.00 -0.01 41 1 -0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.12 -0.34 42 1 -0.31 -0.42 -0.19 -0.00 -0.01 0.00 -0.18 0.26 -0.23 43 1 0.23 0.34 0.14 0.00 0.00 0.00 -0.16 0.04 0.07 44 1 -0.00 0.02 -0.10 -0.00 0.01 -0.03 0.00 -0.05 -0.11 45 1 -0.08 0.05 0.01 -0.03 0.01 -0.00 -0.04 0.03 -0.00 46 1 -0.03 -0.06 -0.04 -0.00 -0.01 -0.01 -0.01 -0.03 -0.05 47 1 -0.03 -0.03 0.02 -0.00 -0.00 -0.01 -0.01 0.04 0.01 48 1 -0.06 -0.06 -0.03 -0.00 0.00 -0.01 -0.02 0.03 0.00 31 32 33 A A A Frequencies -- 423.4332 443.4040 464.2800 Red. masses -- 2.2291 5.1305 10.6469 Frc consts -- 0.2355 0.5943 1.3522 IR Inten -- 6.5543 4.0981 3.1507 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 0.00 -0.02 -0.03 0.03 -0.02 0.00 -0.29 0.09 0.24 3 9 -0.00 0.02 -0.02 -0.01 0.02 -0.03 0.33 -0.15 -0.20 4 8 -0.01 0.06 0.07 -0.05 0.02 -0.03 -0.02 -0.02 0.13 5 7 -0.03 0.02 -0.06 0.00 0.01 0.00 -0.01 -0.00 -0.01 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 0.04 0.03 9 7 -0.01 -0.01 0.00 0.02 0.04 -0.05 0.01 0.04 -0.00 10 6 0.00 -0.02 0.02 0.01 0.01 -0.00 -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 0.02 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 0.02 0.03 0.01 17 6 -0.00 -0.05 -0.02 -0.15 0.06 0.08 0.01 0.05 0.04 18 6 0.02 0.02 -0.01 -0.11 -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 -0.08 -0.02 20 6 -0.00 0.02 0.02 0.08 -0.11 -0.11 -0.04 -0.11 -0.02 21 6 -0.01 -0.01 0.01 0.07 0.01 -0.14 0.00 -0.01 -0.00 22 6 -0.00 -0.01 0.01 -0.01 0.07 -0.05 0.03 0.06 0.02 23 6 0.01 0.01 0.00 -0.04 -0.02 -0.00 -0.02 -0.03 -0.01 24 6 -0.02 -0.01 -0.01 0.11 0.00 0.03 0.03 0.06 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 -0.01 -0.04 0.11 -0.05 27 6 -0.03 -0.02 -0.01 0.02 0.04 0.04 -0.07 0.07 -0.18 28 6 -0.01 -0.01 -0.01 -0.00 -0.02 0.01 0.23 -0.03 -0.23 29 6 0.02 0.02 -0.02 -0.00 -0.04 -0.03 0.07 -0.01 0.01 30 6 0.00 -0.00 -0.05 0.04 0.05 -0.02 -0.02 -0.09 0.07 31 6 0.01 0.01 -0.03 -0.01 -0.01 -0.04 -0.20 0.13 0.16 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 -0.01 0.02 0.15 0.25 0.11 -0.25 -0.14 0.04 35 1 -0.04 -0.06 -0.04 -0.05 -0.15 0.16 0.02 -0.02 -0.03 36 1 -0.00 -0.09 -0.03 -0.30 0.10 0.00 -0.01 0.05 0.03 37 1 -0.02 -0.03 0.02 0.07 0.11 -0.24 0.03 0.07 0.00 38 1 0.00 -0.03 0.00 -0.04 0.17 -0.05 0.07 0.15 0.04 39 1 -0.03 -0.03 -0.02 0.17 0.03 0.15 0.08 0.14 0.04 40 1 -0.03 -0.00 0.00 0.25 -0.03 -0.07 0.04 0.05 0.01 41 1 -0.05 -0.05 -0.01 0.06 0.10 0.07 -0.21 -0.02 -0.03 42 1 0.06 0.02 -0.02 0.02 -0.08 -0.04 -0.19 0.14 0.03 43 1 -0.01 -0.02 -0.06 0.09 0.11 -0.01 0.02 -0.16 -0.16 44 1 0.01 -0.17 0.63 -0.00 -0.00 0.16 0.01 -0.04 0.08 45 1 0.58 -0.21 0.06 0.10 -0.04 0.02 0.10 -0.07 -0.03 46 1 -0.05 -0.08 -0.04 -0.03 -0.09 -0.14 -0.02 -0.05 -0.04 47 1 -0.04 -0.04 -0.03 -0.04 0.00 -0.17 -0.02 0.00 -0.00 48 1 -0.03 -0.07 -0.04 0.03 0.16 0.00 -0.02 -0.03 -0.03 34 35 36 A A A Frequencies -- 468.2134 477.5565 530.2527 Red. masses -- 5.4361 3.3252 1.8859 Frc consts -- 0.7021 0.4468 0.3124 IR Inten -- 2.0120 4.5713 93.1164 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 0.03 -0.00 0.01 2 9 -0.04 0.02 0.05 -0.01 -0.05 -0.01 -0.01 0.02 -0.04 3 9 0.07 -0.03 -0.04 -0.02 0.00 0.00 0.04 -0.03 0.01 4 8 -0.00 -0.00 -0.00 -0.01 -0.02 -0.05 -0.04 -0.02 -0.05 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 0.00 -0.00 -0.01 7 7 -0.00 -0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 8 7 -0.05 -0.12 0.02 -0.02 -0.01 0.05 0.02 0.01 -0.01 9 7 -0.05 -0.10 -0.04 -0.01 -0.01 -0.02 0.04 -0.02 0.04 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 -0.01 0.02 0.04 13 6 -0.00 -0.00 0.01 0.01 0.03 0.02 -0.03 -0.00 0.04 14 6 0.01 0.00 0.07 0.03 -0.02 -0.01 -0.06 -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 0.03 0.01 -0.02 0.01 -0.01 -0.06 -0.02 17 6 -0.09 -0.11 -0.03 -0.04 -0.01 0.02 -0.01 -0.01 -0.00 18 6 -0.01 0.05 0.06 -0.02 0.00 0.04 -0.01 0.02 -0.03 19 6 0.09 0.26 0.09 -0.01 0.04 0.02 0.03 -0.04 0.03 20 6 0.17 0.27 0.04 0.04 0.02 -0.00 -0.04 0.02 -0.03 21 6 0.03 0.02 -0.03 0.02 0.00 -0.02 -0.02 0.01 -0.04 22 6 -0.08 -0.16 -0.06 -0.01 -0.01 -0.01 -0.01 0.02 -0.04 23 6 0.04 0.09 0.02 -0.00 0.01 0.00 0.01 -0.01 0.01 24 6 -0.05 -0.18 -0.04 0.01 -0.03 -0.00 -0.04 0.02 -0.00 25 6 0.06 0.02 -0.02 0.03 -0.01 -0.02 -0.04 0.02 -0.01 26 6 -0.04 -0.02 -0.02 0.11 0.17 0.07 0.04 -0.02 0.05 27 6 0.01 0.05 -0.02 -0.08 -0.13 -0.04 -0.01 0.01 -0.05 28 6 0.04 -0.02 -0.06 0.04 0.07 0.05 -0.01 0.03 -0.06 29 6 0.00 -0.02 -0.02 0.05 0.07 0.04 -0.03 0.04 -0.02 30 6 0.03 0.02 0.02 -0.09 -0.13 -0.07 0.01 -0.05 0.07 31 6 -0.06 -0.01 0.01 0.14 0.18 0.06 0.04 -0.03 0.07 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 -0.02 34 1 0.03 0.01 0.01 -0.04 -0.12 -0.11 0.45 0.68 0.39 35 1 -0.00 0.01 0.11 0.01 -0.05 -0.00 -0.07 -0.01 0.04 36 1 -0.13 -0.08 -0.04 -0.07 0.00 0.01 -0.00 -0.03 -0.00 37 1 -0.07 -0.16 -0.11 0.00 -0.01 -0.05 -0.01 0.00 -0.02 38 1 -0.22 -0.40 -0.12 -0.03 -0.04 -0.02 -0.04 0.04 -0.04 39 1 -0.16 -0.45 -0.06 0.01 -0.06 0.02 -0.05 0.03 -0.04 40 1 -0.01 -0.18 -0.06 0.03 -0.03 -0.02 -0.03 0.01 -0.01 41 1 0.03 0.11 0.03 -0.28 -0.43 -0.17 0.02 -0.00 -0.13 42 1 -0.05 0.02 -0.01 0.01 -0.03 -0.00 -0.12 0.10 -0.02 43 1 0.08 0.08 0.02 -0.32 -0.46 -0.21 -0.05 -0.08 0.14 44 1 0.00 0.01 -0.03 -0.01 0.08 -0.15 -0.01 0.02 0.02 45 1 -0.02 0.01 -0.00 -0.17 0.12 0.05 -0.02 0.06 0.06 46 1 0.02 0.05 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 -0.04 -0.02 48 1 0.03 0.08 0.06 -0.06 -0.04 -0.02 0.03 -0.00 0.01 37 38 39 A A A Frequencies -- 542.2135 555.8789 569.6055 Red. masses -- 6.6890 2.0320 3.3966 Frc consts -- 1.1587 0.3699 0.6493 IR Inten -- 17.7304 66.0675 68.0430 Atom AN X Y Z X Y Z X Y Z 1 16 0.13 -0.08 0.06 -0.01 -0.00 0.00 0.01 0.01 -0.02 2 9 0.00 -0.02 0.05 -0.02 -0.01 0.03 -0.01 0.00 -0.05 3 9 -0.03 0.02 -0.01 -0.04 0.01 0.01 -0.01 -0.04 0.00 4 8 0.03 -0.01 0.06 -0.00 -0.04 0.08 0.03 0.10 0.01 5 7 -0.00 0.00 0.00 -0.01 0.01 0.01 -0.00 -0.01 -0.01 6 7 -0.01 0.00 0.01 -0.01 0.02 0.03 -0.00 0.03 0.04 7 7 -0.00 -0.01 -0.00 0.00 -0.01 -0.01 0.02 -0.00 -0.02 8 7 -0.02 -0.02 0.04 -0.01 -0.02 -0.01 0.01 -0.00 -0.01 9 7 0.17 -0.13 0.15 -0.02 0.00 -0.01 0.03 0.04 0.01 10 6 -0.00 -0.01 -0.00 0.00 -0.01 -0.01 0.01 -0.00 -0.02 11 6 -0.00 0.01 0.01 -0.01 0.02 0.02 0.00 0.03 0.03 12 6 0.02 -0.03 -0.05 0.06 -0.08 -0.10 0.01 -0.07 -0.06 13 6 0.03 -0.01 -0.04 0.02 -0.03 -0.09 -0.07 -0.06 -0.04 14 6 0.06 -0.00 0.00 0.00 0.03 -0.03 -0.09 -0.01 0.07 15 6 0.01 0.00 -0.01 0.00 0.02 0.01 0.01 0.05 0.04 16 6 0.04 0.03 0.02 0.01 0.03 -0.01 -0.03 -0.03 0.03 17 6 -0.08 0.01 0.09 0.01 0.01 0.01 -0.00 -0.02 -0.03 18 6 -0.11 0.04 -0.02 -0.01 -0.03 -0.01 0.02 0.04 0.00 19 6 0.13 -0.07 0.19 0.00 0.03 -0.01 -0.06 -0.13 -0.01 20 6 -0.13 0.10 -0.14 0.01 -0.01 0.01 0.02 0.05 0.01 21 6 -0.06 0.08 -0.19 0.01 0.00 0.02 -0.02 -0.03 -0.01 22 6 -0.04 0.05 -0.19 -0.00 -0.02 0.02 0.01 0.03 -0.01 23 6 0.05 -0.04 0.04 -0.01 -0.01 -0.00 0.05 0.08 0.02 24 6 -0.15 0.07 -0.04 0.01 -0.02 0.00 0.01 0.03 0.00 25 6 -0.14 0.10 -0.07 0.02 0.00 0.01 -0.03 -0.03 -0.01 26 6 -0.05 0.03 -0.05 -0.03 0.00 -0.07 -0.06 -0.15 -0.04 27 6 -0.00 -0.01 0.05 0.01 -0.04 0.03 0.00 -0.02 -0.03 28 6 0.02 -0.01 0.06 0.04 0.04 0.07 0.11 0.18 0.05 29 6 0.03 -0.04 0.02 0.01 -0.03 0.02 -0.06 -0.04 -0.01 30 6 -0.02 0.05 -0.09 -0.03 0.04 -0.06 0.02 -0.00 0.07 31 6 -0.04 0.06 -0.06 -0.00 0.10 -0.03 0.09 0.06 0.08 32 1 -0.00 -0.01 -0.01 0.00 -0.02 -0.02 0.02 -0.02 -0.04 33 1 -0.01 0.01 0.03 -0.01 0.05 0.05 0.00 0.07 0.08 34 1 -0.24 -0.33 -0.15 0.23 0.66 0.48 -0.16 -0.33 -0.24 35 1 0.06 -0.00 0.00 0.01 0.04 -0.02 -0.08 0.01 0.09 36 1 -0.09 0.03 0.08 0.02 0.05 0.02 -0.00 -0.04 -0.03 37 1 -0.03 0.07 -0.12 0.01 0.01 0.01 -0.09 -0.16 -0.03 38 1 -0.21 0.13 -0.22 0.01 -0.02 0.02 -0.05 -0.09 -0.03 39 1 -0.19 0.12 -0.20 0.01 -0.02 0.02 -0.05 -0.08 -0.04 40 1 -0.07 0.06 -0.06 0.01 0.01 0.01 -0.09 -0.16 -0.04 41 1 -0.05 -0.03 0.12 -0.07 -0.10 0.05 -0.08 -0.17 -0.13 42 1 0.12 -0.13 -0.01 0.02 -0.19 -0.03 -0.32 -0.30 -0.13 43 1 0.03 0.05 -0.19 -0.05 -0.04 -0.18 -0.13 -0.18 0.05 44 1 0.01 -0.04 -0.04 0.02 -0.14 0.01 0.00 -0.07 0.11 45 1 0.02 -0.05 -0.06 0.12 -0.16 -0.13 0.14 -0.18 -0.12 46 1 -0.02 -0.05 -0.06 0.01 0.05 0.06 0.06 0.13 0.06 47 1 -0.02 0.04 0.01 0.01 0.01 0.01 0.06 -0.06 -0.09 48 1 -0.02 0.03 0.00 0.02 -0.02 -0.00 0.10 0.14 0.07 40 41 42 A A A Frequencies -- 570.6653 574.8021 582.6101 Red. masses -- 3.9308 7.0645 4.9041 Frc consts -- 0.7542 1.3752 0.9808 IR Inten -- 0.8556 0.1615 4.4799 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.02 -0.01 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 -0.07 3 9 0.01 -0.03 0.02 0.00 -0.01 0.03 0.01 -0.01 0.06 4 8 -0.01 0.08 -0.01 -0.02 0.03 0.00 -0.06 0.07 -0.00 5 7 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 6 7 0.00 0.01 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 -0.01 0.02 0.02 -0.02 -0.01 -0.01 -0.12 -0.03 0.05 9 7 -0.05 -0.09 -0.02 0.08 -0.01 -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 0.01 -0.03 -0.02 0.02 -0.02 -0.02 0.04 -0.03 -0.05 13 6 -0.05 -0.01 -0.04 0.00 0.03 -0.05 0.01 0.07 -0.12 14 6 -0.05 0.00 -0.01 -0.01 0.04 -0.08 -0.01 0.08 -0.15 15 6 0.00 -0.00 -0.01 -0.00 -0.01 -0.02 -0.01 -0.03 -0.05 16 6 0.01 0.07 0.02 0.01 0.06 -0.02 0.02 0.15 -0.02 17 6 0.00 0.05 0.03 -0.00 0.00 0.01 -0.09 0.01 0.11 18 6 -0.03 -0.06 -0.01 -0.02 -0.02 0.01 -0.10 -0.04 0.06 19 6 0.14 0.26 0.04 -0.36 0.08 0.40 -0.00 -0.09 -0.10 20 6 -0.05 -0.12 -0.03 -0.07 0.02 0.11 0.08 0.06 -0.01 21 6 0.04 0.06 0.01 -0.07 0.02 0.09 0.06 -0.03 -0.02 22 6 -0.03 -0.04 0.00 0.13 -0.02 -0.19 -0.02 -0.02 0.08 23 6 -0.10 -0.19 -0.04 0.11 -0.02 -0.13 0.01 0.10 0.06 24 6 -0.03 -0.04 -0.00 0.20 -0.06 -0.15 -0.03 0.00 0.04 25 6 0.04 0.07 0.01 -0.04 -0.00 0.11 0.04 -0.02 -0.05 26 6 0.01 -0.08 -0.01 0.05 0.01 -0.01 0.13 0.03 -0.03 27 6 0.03 -0.01 -0.03 0.04 -0.01 -0.02 0.10 -0.03 -0.03 28 6 0.03 0.08 0.00 -0.03 -0.03 -0.01 -0.07 -0.08 -0.04 29 6 -0.06 -0.00 0.02 -0.03 0.02 0.04 -0.06 0.04 0.10 30 6 0.00 -0.02 0.09 -0.02 -0.01 0.05 -0.06 -0.03 0.11 31 6 0.06 -0.01 0.07 0.00 -0.03 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 0.03 0.04 -0.00 -0.00 0.00 -0.01 -0.00 0.01 34 1 -0.13 -0.19 -0.17 -0.05 0.05 0.01 -0.16 0.04 -0.04 35 1 -0.06 -0.01 -0.02 -0.02 0.04 -0.08 -0.03 0.05 -0.18 36 1 -0.02 0.05 0.02 0.01 0.06 0.03 -0.16 0.21 0.10 37 1 0.18 0.38 0.07 -0.04 -0.06 0.25 -0.04 -0.19 -0.12 38 1 0.10 0.24 0.06 0.30 -0.13 -0.16 -0.15 -0.18 0.03 39 1 0.10 0.22 0.07 0.15 -0.02 -0.30 -0.09 -0.19 0.08 40 1 0.19 0.37 0.08 -0.22 0.07 0.07 0.01 -0.21 -0.08 41 1 0.02 -0.07 -0.10 0.07 0.01 -0.02 0.16 0.03 -0.05 42 1 -0.21 -0.06 -0.02 -0.02 0.09 0.07 -0.04 0.23 0.17 43 1 -0.08 -0.09 0.14 -0.02 0.02 0.10 -0.05 0.04 0.22 44 1 -0.00 -0.03 0.13 0.01 -0.02 0.07 0.02 -0.05 0.15 45 1 0.12 -0.13 -0.07 0.08 -0.08 -0.06 0.18 -0.19 -0.14 46 1 0.02 0.03 0.00 0.00 0.01 0.04 -0.01 -0.01 0.05 47 1 0.02 -0.05 -0.07 0.00 -0.01 0.03 -0.00 -0.01 0.05 48 1 0.04 0.02 -0.01 -0.00 -0.10 -0.04 -0.01 -0.20 -0.10 43 44 45 A A A Frequencies -- 621.7550 638.2177 650.1177 Red. masses -- 4.4184 5.4634 4.8117 Frc consts -- 1.0064 1.3111 1.1982 IR Inten -- 0.1983 3.9058 12.4016 Atom AN X Y Z X Y Z X Y Z 1 16 -0.10 -0.02 0.01 0.15 -0.06 -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 -0.03 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 -0.03 -0.08 -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 0.03 0.07 8 7 0.07 -0.06 -0.01 -0.16 0.09 -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 -0.03 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 0.19 0.28 0.13 -0.12 0.12 -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 -0.19 -0.08 -0.08 -0.05 -0.02 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 0.01 -0.03 -0.02 22 6 -0.03 -0.02 -0.05 0.03 -0.04 0.07 0.01 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 0.01 -0.02 -0.01 -0.04 26 6 -0.03 -0.04 0.01 -0.11 -0.06 0.05 0.03 -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 0.15 0.07 29 6 -0.02 -0.02 -0.03 0.02 -0.08 -0.12 -0.11 -0.07 0.05 30 6 0.04 0.00 0.03 0.13 0.03 -0.02 -0.04 0.12 0.06 31 6 0.01 -0.02 0.01 -0.04 -0.05 -0.03 -0.06 -0.08 -0.04 32 1 0.00 0.02 0.01 -0.00 0.02 0.02 -0.02 0.03 0.05 33 1 0.00 -0.03 -0.02 0.03 -0.09 -0.15 0.03 -0.23 -0.32 34 1 0.06 0.12 0.07 0.22 0.04 0.04 -0.14 0.08 0.04 35 1 0.06 -0.15 -0.01 0.06 0.13 -0.23 0.12 -0.01 -0.01 36 1 0.25 0.41 0.14 -0.11 0.22 0.07 -0.04 -0.26 -0.07 37 1 -0.09 -0.11 -0.02 0.04 -0.07 0.04 0.04 0.05 -0.02 38 1 -0.13 -0.20 -0.09 0.04 -0.11 0.06 0.02 0.10 0.03 39 1 -0.11 -0.18 -0.08 0.00 -0.07 0.03 0.01 0.10 0.01 40 1 -0.08 -0.10 -0.01 0.01 -0.04 -0.00 0.02 0.04 -0.03 41 1 -0.05 -0.04 -0.04 -0.19 -0.08 -0.03 -0.01 -0.19 -0.07 42 1 -0.10 -0.09 -0.06 -0.10 -0.31 -0.22 -0.24 -0.24 -0.02 43 1 0.01 -0.02 0.04 0.13 0.01 -0.05 -0.03 0.13 0.07 44 1 -0.02 0.07 0.10 -0.03 0.08 -0.09 0.00 0.07 0.14 45 1 0.02 0.06 0.07 -0.20 0.22 0.20 0.05 -0.04 0.00 46 1 -0.06 -0.24 -0.30 0.01 0.04 0.06 -0.09 -0.16 -0.04 47 1 -0.08 0.04 -0.15 0.02 -0.04 0.04 -0.08 0.19 0.22 48 1 -0.06 0.15 -0.02 -0.02 -0.16 -0.08 -0.12 -0.15 -0.05 46 47 48 A A A Frequencies -- 662.4453 672.4162 694.5436 Red. masses -- 7.4134 4.3367 3.8326 Frc consts -- 1.9168 1.1553 1.0893 IR Inten -- 1.3833 22.4290 28.8717 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 0.02 0.03 -0.02 0.00 -0.01 5 7 -0.02 0.04 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 0.10 -0.05 0.13 0.23 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 0.01 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 0.01 -0.07 -0.10 12 6 -0.01 -0.00 0.00 -0.06 -0.11 -0.03 0.02 0.02 -0.02 13 6 0.01 0.00 -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 0.03 0.00 17 6 -0.04 0.02 0.04 0.02 0.01 -0.01 -0.01 -0.01 -0.00 18 6 -0.03 -0.01 0.01 -0.00 -0.06 -0.03 0.02 0.05 0.02 19 6 0.19 -0.04 -0.24 -0.02 0.00 0.03 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 0.01 -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 0.01 -0.01 -0.02 30 6 -0.02 0.02 -0.00 -0.04 -0.03 -0.03 0.03 -0.02 0.01 31 6 -0.01 -0.00 -0.01 0.05 0.09 0.02 0.00 -0.01 0.01 32 1 0.00 0.00 0.00 0.05 -0.02 -0.07 0.11 -0.40 -0.66 33 1 0.03 -0.08 -0.14 0.16 -0.26 -0.55 0.03 -0.21 -0.29 34 1 -0.00 -0.00 0.00 0.01 -0.06 -0.02 0.00 0.03 0.01 35 1 -0.01 0.02 -0.02 -0.10 -0.01 0.07 0.01 -0.01 -0.02 36 1 -0.14 0.00 -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 0.02 -0.09 0.32 -0.02 -0.00 -0.03 0.01 0.00 0.00 41 1 0.01 -0.03 -0.01 0.08 0.10 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 0.01 44 1 -0.01 -0.02 -0.00 -0.09 -0.16 -0.02 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 -0.03 -0.02 47 1 0.01 -0.01 0.01 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 -- 697.1482 712.6443 721.5177 Red. masses -- 6.1696 5.0579 5.0640 Frc consts -- 1.7667 1.5134 1.5532 IR Inten -- 14.1268 25.2491 11.4501 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 -0.01 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 -0.03 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 -0.03 -0.07 0.00 -0.03 -0.02 0.01 0.02 -0.02 7 7 0.02 -0.02 -0.05 -0.02 -0.02 0.01 0.03 0.02 -0.02 8 7 -0.11 -0.24 -0.08 0.05 0.04 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 0.04 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 -0.02 -0.02 0.07 0.01 -0.11 -0.04 -0.16 -0.09 13 6 -0.02 -0.02 -0.02 0.01 0.06 -0.07 -0.00 -0.02 -0.06 14 6 0.03 -0.01 -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 0.00 0.00 -0.01 18 6 0.11 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 0.00 -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 0.01 -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 -0.06 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 0.11 0.17 -0.02 0.02 0.04 0.02 0.02 0.02 33 1 0.01 0.02 0.01 -0.02 -0.05 -0.04 0.06 0.03 -0.06 34 1 0.05 0.13 0.07 -0.18 0.02 -0.03 -0.06 -0.05 -0.03 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 -0.11 -0.32 -0.10 0.02 -0.01 0.00 37 1 0.01 0.04 -0.00 0.01 0.06 -0.00 -0.02 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 -0.15 -0.04 -0.01 0.00 -0.01 40 1 0.03 0.02 0.02 0.02 0.03 0.00 -0.01 0.01 -0.02 41 1 -0.02 0.12 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 0.01 -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 0.17 0.13 47 1 -0.03 0.01 -0.07 -0.04 0.18 0.24 0.07 -0.16 -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 -- 727.5947 761.5991 767.1505 Red. masses -- 1.5822 2.9005 4.6482 Frc consts -- 0.4935 0.9912 1.6117 IR Inten -- 31.4685 33.1224 19.1156 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 -0.00 -0.07 0.03 0.05 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 0.00 5 7 0.00 0.01 0.01 -0.01 -0.01 -0.00 0.08 0.11 0.03 6 7 -0.00 -0.01 -0.00 0.00 0.01 -0.00 -0.05 -0.09 0.01 7 7 -0.01 -0.01 0.00 0.01 0.01 -0.00 -0.09 -0.08 0.04 8 7 0.03 0.04 0.02 0.01 0.04 0.02 -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 -0.00 -0.07 -0.07 0.04 11 6 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.09 -0.01 -0.03 12 6 0.02 0.01 -0.02 -0.03 -0.02 0.00 0.28 0.22 -0.08 13 6 0.01 0.02 -0.01 -0.01 -0.01 -0.00 0.05 0.05 0.01 14 6 0.01 0.01 -0.01 0.02 0.00 -0.00 -0.18 -0.05 0.08 15 6 0.00 0.01 0.01 0.00 0.00 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 -0.16 -0.05 0.02 -0.03 -0.01 19 6 0.01 0.02 0.00 0.03 0.05 0.02 0.01 -0.00 0.01 20 6 0.03 0.06 0.01 0.09 0.18 0.05 0.02 0.01 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 0.10 0.03 -0.01 0.02 0.01 23 6 -0.04 -0.08 -0.02 -0.08 -0.17 -0.04 -0.02 -0.02 -0.01 24 6 0.02 0.04 0.01 0.04 0.10 0.01 0.00 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 -0.01 -0.01 -0.00 -0.00 0.01 0.00 0.06 -0.01 -0.02 27 6 -0.01 0.01 -0.00 -0.01 0.00 0.00 0.08 -0.04 -0.02 28 6 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 29 6 0.02 -0.00 -0.01 -0.00 -0.00 0.00 0.02 -0.00 -0.05 30 6 0.03 -0.02 0.01 -0.00 -0.00 0.00 0.03 -0.00 -0.03 31 6 0.01 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 0.01 0.00 -0.15 -0.14 -0.02 34 1 -0.04 -0.02 -0.02 -0.01 -0.00 -0.00 -0.01 -0.04 -0.02 35 1 0.01 0.02 0.01 0.02 -0.00 -0.01 -0.21 -0.08 0.09 36 1 0.27 0.85 0.28 -0.21 -0.60 -0.21 -0.02 -0.15 -0.05 37 1 -0.06 -0.14 -0.03 -0.19 -0.37 -0.08 -0.05 -0.02 -0.02 38 1 0.03 0.08 0.01 0.02 0.05 0.02 -0.00 0.01 0.01 39 1 0.05 0.11 0.03 0.02 0.03 0.00 0.00 0.00 -0.01 40 1 -0.04 -0.10 -0.02 -0.20 -0.38 -0.10 -0.05 -0.03 -0.04 41 1 0.00 0.02 -0.00 -0.01 0.00 0.01 0.10 -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 0.01 -0.06 44 1 0.02 0.01 0.00 -0.03 -0.02 0.01 0.29 0.24 -0.08 45 1 0.03 -0.02 -0.03 -0.02 -0.03 0.00 0.27 0.26 -0.06 46 1 -0.01 0.01 0.04 -0.01 -0.02 -0.02 0.06 0.05 -0.03 47 1 -0.00 0.03 0.06 -0.01 0.03 0.02 0.05 -0.30 -0.29 48 1 -0.01 -0.06 -0.01 -0.01 0.01 0.00 0.10 0.08 0.01 55 56 57 A A A Frequencies -- 778.7039 784.7814 789.6781 Red. masses -- 5.5616 5.6268 3.7018 Frc consts -- 1.9870 2.0418 1.3601 IR Inten -- 54.8854 4.5709 10.6623 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 0.03 0.03 0.05 -0.03 -0.03 3 9 -0.10 0.03 0.09 -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 0.09 -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 0.01 8 7 0.05 -0.03 0.02 0.03 0.02 -0.06 0.15 -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 0.06 -0.08 0.06 -0.09 0.11 -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 -0.07 0.04 -0.03 -0.08 0.04 0.01 18 6 -0.01 -0.00 0.03 -0.09 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 -0.00 0.19 -0.02 0.00 0.06 25 6 0.01 -0.00 -0.02 -0.08 -0.02 0.24 -0.01 -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 -0.12 0.01 -0.01 -0.04 -0.01 0.01 0.05 30 6 0.04 0.01 -0.10 0.02 -0.01 -0.02 -0.03 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 0.04 -0.00 -0.02 -0.02 -0.02 0.01 0.02 34 1 0.10 -0.09 -0.03 -0.03 0.02 -0.00 0.07 -0.15 -0.04 35 1 -0.01 0.14 0.01 0.02 -0.17 0.05 -0.15 0.22 0.10 36 1 -0.03 -0.03 -0.00 -0.01 -0.06 -0.01 -0.09 -0.11 -0.01 37 1 -0.02 0.01 -0.02 0.26 -0.23 0.12 0.07 -0.08 -0.01 38 1 -0.01 0.01 -0.00 0.04 -0.03 -0.12 -0.02 0.01 -0.06 39 1 0.01 -0.01 -0.00 -0.11 0.05 0.06 -0.04 -0.00 0.03 40 1 -0.01 -0.01 -0.02 0.18 -0.16 0.29 0.07 -0.10 0.08 41 1 0.45 -0.02 -0.23 0.05 -0.11 -0.11 -0.06 0.12 0.13 42 1 0.14 -0.13 -0.18 0.08 0.04 -0.02 -0.08 -0.06 0.02 43 1 0.02 -0.06 -0.21 0.07 0.05 -0.01 -0.08 -0.06 -0.00 44 1 -0.15 0.06 0.17 0.01 -0.01 0.03 0.04 0.05 -0.06 45 1 -0.12 0.05 0.19 0.06 -0.05 -0.05 -0.03 0.11 0.07 46 1 0.04 0.16 0.18 -0.03 -0.15 -0.21 0.09 0.29 0.36 47 1 0.06 -0.09 0.02 -0.06 0.10 -0.05 0.12 -0.27 -0.03 48 1 0.08 -0.16 -0.06 -0.06 0.30 0.13 0.17 -0.40 -0.17 58 59 60 A A A Frequencies -- 819.6485 833.6882 842.2755 Red. masses -- 1.4626 1.3763 1.3573 Frc consts -- 0.5789 0.5636 0.5673 IR Inten -- 52.7404 15.9860 11.1114 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 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 5 7 0.00 0.00 0.00 -0.01 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 0.00 0.00 0.00 -0.00 15 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 16 6 0.01 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 17 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.02 18 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.04 -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 0.03 0.06 0.01 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.04 -0.10 -0.03 22 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.03 -0.08 -0.02 23 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 0.03 0.01 24 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.04 0.01 25 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.03 0.01 26 6 -0.02 -0.03 -0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.00 27 6 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 28 6 0.04 0.06 0.03 -0.00 -0.00 -0.00 0.00 0.00 0.00 29 6 -0.06 -0.08 -0.04 0.01 0.00 0.00 0.00 -0.00 0.00 30 6 -0.06 -0.08 -0.04 0.01 0.00 0.01 0.00 -0.00 0.00 31 6 0.05 0.07 0.03 -0.01 -0.01 -0.00 0.00 0.00 0.00 32 1 -0.00 0.00 0.00 -0.01 0.04 0.06 0.00 -0.00 -0.00 33 1 -0.01 0.04 0.07 -0.13 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 -0.00 -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 0.29 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 -0.23 -0.05 40 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.11 -0.24 -0.04 41 1 -0.06 -0.10 -0.04 0.00 0.00 -0.00 0.00 0.00 0.00 42 1 0.36 0.53 0.23 -0.03 -0.04 -0.02 0.00 0.00 0.00 43 1 0.37 0.53 0.22 -0.02 -0.04 -0.02 0.00 0.00 0.00 44 1 -0.00 0.02 0.02 -0.01 -0.01 -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 -- 857.2910 872.0073 875.2618 Red. masses -- 1.6385 1.7299 2.8231 Frc consts -- 0.7095 0.7750 1.2742 IR Inten -- 35.2412 35.0763 27.7677 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 -0.01 -0.01 0.02 -0.05 -0.03 0.04 -0.09 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 0.01 -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 0.01 0.01 -0.02 -0.00 0.02 -0.04 -0.00 0.03 9 7 0.00 0.01 0.00 -0.01 0.00 -0.01 -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 0.00 12 6 -0.00 0.00 0.00 -0.01 -0.02 0.00 -0.02 0.02 0.02 13 6 0.00 0.00 -0.00 0.02 0.03 -0.01 -0.00 -0.01 -0.02 14 6 -0.00 0.00 -0.00 -0.01 0.01 -0.00 0.01 0.03 -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 -0.03 0.00 0.02 -0.04 0.00 0.03 17 6 0.02 0.01 0.03 0.06 -0.06 0.09 0.12 -0.12 0.19 18 6 -0.02 -0.07 -0.02 0.04 -0.01 0.03 0.07 -0.03 0.06 19 6 -0.02 -0.03 -0.01 -0.00 0.01 -0.00 -0.00 0.01 -0.00 20 6 0.05 0.11 0.03 0.00 -0.02 0.00 0.01 -0.03 0.01 21 6 -0.01 -0.04 -0.01 0.02 0.00 -0.02 0.04 0.00 -0.04 22 6 -0.00 -0.01 -0.01 0.02 0.01 -0.04 0.03 0.02 -0.09 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 -0.04 0.02 0.02 -0.08 0.04 0.04 25 6 -0.05 -0.09 -0.02 -0.02 0.01 0.03 -0.05 0.02 0.06 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 0.05 0.10 0.03 28 6 0.00 0.00 0.00 0.04 0.05 0.02 -0.03 -0.04 -0.02 29 6 -0.00 -0.00 0.00 -0.01 -0.03 -0.00 0.02 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 -0.01 -0.00 32 1 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.04 -0.07 33 1 0.00 -0.00 -0.00 0.01 0.00 -0.01 0.00 -0.01 -0.00 34 1 -0.00 0.00 0.00 -0.03 0.01 0.00 0.00 0.03 0.02 35 1 0.00 0.01 0.00 -0.01 0.00 -0.01 0.04 0.07 -0.05 36 1 0.02 -0.06 0.02 0.14 -0.07 0.14 0.29 -0.16 0.30 37 1 0.06 0.11 0.02 0.01 -0.05 -0.00 0.03 -0.09 -0.00 38 1 0.06 0.13 0.02 -0.04 -0.02 -0.06 -0.08 -0.05 -0.12 39 1 0.28 0.64 0.13 -0.07 -0.01 -0.03 -0.14 -0.01 -0.06 40 1 0.26 0.55 0.13 -0.04 -0.03 0.03 -0.07 -0.04 0.05 41 1 0.00 0.01 0.01 0.46 0.72 0.31 -0.39 -0.55 -0.24 42 1 0.00 0.00 0.00 0.10 0.15 0.08 -0.09 -0.12 -0.04 43 1 0.00 0.00 0.00 -0.04 -0.08 -0.03 0.06 0.07 0.03 44 1 -0.00 0.00 0.00 -0.01 -0.03 -0.03 -0.02 0.03 0.07 45 1 -0.00 -0.00 0.00 -0.03 -0.02 0.01 0.02 -0.01 0.00 46 1 0.00 0.01 0.01 0.00 0.00 0.00 -0.00 0.02 0.06 47 1 0.00 -0.01 0.00 0.00 -0.02 -0.02 0.01 -0.00 0.04 48 1 0.00 -0.02 -0.01 0.01 -0.02 -0.01 0.00 -0.12 -0.06 64 65 66 A A A Frequencies -- 878.7166 897.9905 927.5928 Red. masses -- 1.3730 4.2395 4.9287 Frc consts -- 0.6246 2.0142 2.4986 IR Inten -- 7.4517 24.4162 4.5413 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 0.16 -0.17 -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 -0.15 -0.07 0.35 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 0.00 0.01 -0.00 27 6 0.00 0.00 0.00 0.06 -0.10 0.13 -0.00 0.01 -0.00 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 0.51 0.82 0.01 -0.08 -0.02 -0.00 0.01 -0.01 33 1 0.01 -0.04 -0.06 -0.01 0.09 0.00 -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 0.07 0.08 -0.07 -0.05 -0.14 -0.08 36 1 0.01 -0.01 0.02 0.03 -0.04 0.08 0.14 -0.19 0.52 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 -0.09 0.04 40 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.06 -0.01 -0.06 41 1 -0.01 -0.02 -0.01 0.12 -0.08 0.04 -0.01 -0.00 -0.00 42 1 -0.00 -0.00 -0.00 0.08 0.02 -0.17 0.08 0.13 0.06 43 1 -0.00 0.00 0.00 -0.18 0.08 0.11 -0.08 -0.14 -0.07 44 1 0.00 0.00 -0.00 0.17 -0.21 -0.53 -0.02 0.02 0.08 45 1 -0.01 -0.00 0.00 -0.23 0.10 0.08 0.07 -0.01 -0.04 46 1 -0.00 -0.00 0.00 -0.06 -0.09 0.03 -0.01 -0.08 -0.15 47 1 0.00 0.00 0.01 -0.02 0.13 0.18 -0.05 0.09 -0.05 48 1 -0.00 -0.01 -0.01 -0.07 -0.23 -0.11 -0.05 0.28 0.14 67 68 69 A A A Frequencies -- 931.1643 943.8904 965.0939 Red. masses -- 1.3370 2.4673 6.6749 Frc consts -- 0.6830 1.2951 3.6630 IR Inten -- 2.0410 19.4555 16.1559 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 -0.00 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 0.08 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 0.02 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 -0.01 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 0.01 -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 -0.01 0.01 -0.01 0.08 -0.06 -0.31 -0.33 0.11 33 1 0.01 0.01 -0.01 -0.03 -0.05 0.05 -0.06 -0.46 0.31 34 1 -0.03 0.01 -0.00 0.10 -0.04 0.01 -0.00 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 -0.00 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 0.04 0.08 0.09 0.19 -0.00 -0.01 0.00 42 1 -0.36 -0.52 -0.20 -0.08 -0.15 -0.19 0.00 0.01 -0.00 43 1 0.40 0.53 0.21 -0.01 0.21 0.24 -0.01 -0.01 0.01 44 1 0.02 -0.03 -0.10 -0.15 0.09 0.52 0.08 0.05 -0.01 45 1 -0.08 0.03 0.05 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 -0.02 -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 -- 968.3480 979.2423 998.5976 Red. masses -- 1.3112 1.3141 2.3630 Frc consts -- 0.7244 0.7425 1.3884 IR Inten -- 0.0547 0.1290 7.8265 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 0.02 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 0.00 0.01 0.00 -0.00 0.00 0.01 22 6 -0.05 -0.10 -0.03 -0.00 -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 0.01 0.00 -0.10 0.06 0.01 35 1 -0.00 -0.00 -0.01 0.00 0.00 0.01 0.24 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 -0.01 -0.02 -0.00 -0.00 -0.01 0.02 38 1 0.30 0.65 0.14 0.01 0.01 0.00 0.01 -0.01 0.05 39 1 0.02 0.04 0.01 -0.29 -0.60 -0.14 0.05 -0.01 -0.00 40 1 -0.01 -0.02 -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 0.14 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 0.18 -0.27 -0.15 73 74 75 A A A Frequencies -- 1013.3678 1029.1686 1036.3663 Red. masses -- 2.9010 2.1540 3.0609 Frc consts -- 1.7552 1.3442 1.9370 IR Inten -- 25.8019 32.5558 5.1818 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 -0.01 0.00 0.01 0.00 -0.00 -0.00 4 8 0.06 -0.06 0.00 0.06 -0.04 0.01 0.01 -0.00 0.00 5 7 -0.00 -0.05 -0.01 -0.02 -0.01 -0.00 0.02 -0.02 0.02 6 7 -0.07 0.07 -0.05 0.01 0.01 -0.00 -0.09 0.07 -0.06 7 7 0.02 -0.00 0.01 0.00 -0.00 -0.00 0.02 -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 0.02 -0.01 11 6 0.03 -0.04 0.03 0.01 -0.02 0.01 0.03 -0.06 0.04 12 6 -0.01 -0.03 0.05 -0.02 -0.03 -0.07 0.02 0.03 0.01 13 6 0.11 0.23 -0.08 -0.04 0.11 0.10 -0.05 -0.05 -0.04 14 6 -0.09 0.02 -0.01 -0.08 0.07 0.04 0.02 -0.02 -0.01 15 6 0.01 -0.04 0.05 0.10 -0.01 -0.09 -0.00 0.03 -0.00 16 6 0.00 -0.01 -0.02 -0.07 0.00 0.10 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 -0.10 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 -0.02 0.00 0.01 0.02 -0.00 -0.01 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 0.03 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 -0.14 0.09 33 1 0.04 -0.04 0.03 0.01 -0.00 0.02 -0.01 -0.13 0.08 34 1 -0.21 0.10 0.04 0.13 -0.07 0.00 0.01 -0.00 0.00 35 1 -0.31 -0.31 -0.11 -0.25 -0.18 -0.07 0.03 0.02 0.04 36 1 -0.04 0.03 -0.02 -0.04 0.02 -0.03 0.09 -0.04 0.02 37 1 0.00 0.01 -0.00 0.00 0.01 -0.04 0.05 0.05 -0.40 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 0.05 -0.40 40 1 -0.00 -0.01 -0.00 -0.02 0.01 0.01 -0.39 0.16 0.10 41 1 -0.15 -0.16 0.27 0.05 -0.00 -0.17 0.00 0.01 0.05 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 0.00 -0.15 -0.01 -0.00 0.04 44 1 -0.00 -0.04 -0.11 -0.07 -0.10 0.04 0.09 0.15 0.02 45 1 -0.18 -0.12 0.03 0.05 -0.12 -0.11 0.01 0.03 0.01 46 1 -0.01 -0.16 -0.23 -0.17 -0.36 -0.07 0.00 0.06 0.07 47 1 -0.08 0.04 -0.15 -0.09 0.38 0.34 0.02 0.01 0.04 48 1 -0.08 0.28 0.14 -0.24 -0.36 -0.20 0.02 -0.04 -0.02 76 77 78 A A A Frequencies -- 1038.2959 1065.5367 1080.5108 Red. masses -- 3.7234 2.3744 2.3400 Frc consts -- 2.3650 1.5883 1.6096 IR Inten -- 64.0055 30.3027 99.1300 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 0.22 -0.18 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 0.02 0.03 0.00 -0.03 -0.15 0.01 0.11 9 7 0.01 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 -0.05 -0.05 0.02 0.02 0.02 -0.01 0.01 0.00 -0.00 11 6 -0.08 0.16 -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 0.10 0.01 0.09 0.07 14 6 -0.04 0.00 -0.03 -0.03 0.04 -0.04 -0.03 -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 0.00 0.05 -0.03 0.05 -0.06 0.04 -0.06 21 6 0.07 -0.02 -0.07 0.03 -0.01 -0.02 -0.02 0.01 0.02 22 6 -0.05 0.01 0.07 -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 0.06 -0.01 -0.06 -0.03 0.01 -0.01 0.05 -0.02 0.00 25 6 -0.05 0.01 0.08 -0.02 0.00 0.03 0.02 0.00 -0.04 26 6 -0.02 -0.03 -0.02 0.02 -0.07 0.08 -0.00 -0.04 0.04 27 6 0.01 0.00 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 -0.04 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 -0.07 0.33 -0.21 0.02 -0.03 0.03 0.01 -0.02 0.01 33 1 0.02 0.34 -0.22 -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 -0.11 -0.11 -0.08 0.02 0.03 -0.21 -0.20 -0.18 0.20 36 1 -0.00 0.01 -0.02 -0.27 0.13 -0.11 0.65 -0.31 0.25 37 1 0.03 0.03 -0.23 -0.00 0.04 -0.15 0.02 -0.08 0.21 38 1 -0.20 0.09 0.04 -0.06 0.04 -0.04 0.02 -0.01 0.04 39 1 0.02 0.04 -0.21 -0.05 0.04 -0.08 0.08 -0.06 0.10 40 1 -0.22 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 -0.29 0.06 0.01 -0.19 42 1 0.01 0.02 -0.00 0.23 -0.17 0.05 0.08 -0.06 0.03 43 1 -0.02 -0.01 0.02 0.02 0.05 -0.18 0.03 0.02 -0.11 44 1 -0.14 -0.28 -0.13 -0.14 -0.15 0.11 -0.05 -0.09 0.00 45 1 -0.13 -0.01 0.07 0.22 -0.05 -0.14 0.05 -0.06 -0.07 46 1 0.01 -0.03 -0.10 0.06 -0.02 -0.20 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 0.02 0.05 0.03 79 80 81 A A A Frequencies -- 1111.8554 1122.3180 1131.8708 Red. masses -- 1.7398 2.3471 2.0024 Frc consts -- 1.2672 1.7418 1.5115 IR Inten -- 29.4026 15.8520 12.3811 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 0.06 -0.04 0.05 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 -0.10 -0.08 -0.04 0.13 -0.08 0.01 14 6 -0.03 -0.06 -0.03 -0.00 0.24 0.01 -0.05 -0.01 -0.08 15 6 0.02 0.06 -0.01 0.04 -0.15 0.02 0.01 0.03 0.02 16 6 -0.05 -0.00 0.08 -0.02 -0.05 0.01 -0.07 -0.01 0.10 17 6 -0.00 0.01 -0.02 0.01 0.01 -0.05 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 0.02 -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 0.01 -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 -0.03 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 -0.01 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 0.10 -0.06 -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 -0.20 0.10 0.06 -0.39 36 1 0.10 -0.05 0.03 0.28 -0.10 0.10 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 0.05 -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 -0.09 0.06 -0.06 41 1 -0.06 0.06 -0.05 -0.00 0.04 -0.00 -0.06 -0.04 0.17 42 1 0.63 -0.40 -0.07 0.15 -0.10 -0.01 -0.37 0.24 0.03 43 1 -0.29 0.03 0.40 -0.08 0.00 0.13 0.16 -0.01 -0.24 44 1 -0.01 0.00 -0.01 0.11 0.19 0.02 -0.14 -0.18 0.00 45 1 -0.02 0.02 0.05 -0.12 -0.06 0.02 0.19 0.19 0.03 46 1 -0.04 0.01 0.09 0.04 -0.29 -0.42 -0.02 -0.03 -0.04 47 1 0.01 0.10 0.13 -0.10 -0.01 -0.28 -0.01 0.06 0.01 48 1 -0.04 -0.13 -0.06 -0.08 0.29 0.13 -0.05 0.04 0.02 82 83 84 A A A Frequencies -- 1144.3021 1163.0830 1170.1138 Red. masses -- 1.4037 1.8499 1.8624 Frc consts -- 1.0829 1.4744 1.5024 IR Inten -- 16.5234 94.5348 26.8734 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 0.01 0.01 -0.01 0.00 5 7 -0.01 0.01 -0.01 -0.06 0.04 -0.02 0.04 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 0.00 -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 0.02 0.01 -0.00 0.15 -0.08 0.08 11 6 0.00 -0.01 0.01 0.02 -0.05 0.04 -0.12 0.05 -0.05 12 6 -0.00 0.01 0.00 -0.00 0.00 -0.02 -0.04 -0.03 0.01 13 6 0.03 -0.03 -0.01 0.01 -0.07 0.07 -0.02 0.02 0.01 14 6 -0.02 0.03 -0.03 -0.04 0.03 0.05 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 0.03 0.06 0.00 -0.07 -0.01 -0.00 0.01 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 -0.06 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 0.01 -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 -0.03 0.02 -0.01 0.02 -0.01 -0.01 32 1 0.00 0.02 -0.01 0.02 0.07 -0.03 0.19 -0.45 0.31 33 1 -0.01 -0.04 0.02 -0.08 -0.20 0.12 -0.49 -0.51 0.24 34 1 0.02 -0.00 -0.00 0.20 -0.11 -0.03 -0.00 0.00 0.00 35 1 0.01 0.04 -0.12 -0.10 0.00 0.18 0.03 0.01 -0.04 36 1 0.08 -0.03 0.03 -0.03 0.01 -0.00 0.00 -0.00 -0.00 37 1 -0.15 0.12 -0.29 -0.00 0.00 -0.02 0.00 -0.00 0.00 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 -0.43 -0.01 -0.00 0.01 0.00 -0.00 0.00 40 1 0.49 -0.28 0.14 -0.06 0.03 -0.00 0.01 -0.00 0.00 41 1 -0.02 -0.00 0.05 -0.21 -0.02 0.40 -0.01 0.00 0.01 42 1 -0.07 0.04 0.01 0.13 -0.07 -0.05 -0.01 0.01 0.01 43 1 0.03 -0.00 -0.04 -0.23 -0.03 0.45 -0.01 -0.00 0.03 44 1 -0.03 -0.04 -0.00 -0.14 -0.25 -0.04 -0.05 -0.06 0.00 45 1 0.04 0.06 0.02 0.21 0.32 0.07 -0.07 -0.08 -0.00 46 1 -0.00 -0.05 -0.07 -0.04 -0.13 -0.06 0.01 0.03 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 -- 1183.6738 1201.2296 1212.6790 Red. masses -- 2.5321 1.2194 1.9565 Frc consts -- 2.0903 1.0367 1.6952 IR Inten -- 16.5010 12.2640 152.4510 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 0.04 3 9 -0.03 0.01 0.03 -0.00 0.00 0.00 -0.04 0.01 0.03 4 8 0.01 -0.03 0.01 -0.00 -0.00 0.00 -0.02 0.01 -0.01 5 7 0.01 -0.01 0.02 0.00 -0.00 0.00 0.05 -0.04 0.02 6 7 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.01 0.01 -0.01 7 7 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.02 -0.00 -0.00 8 7 0.06 -0.03 0.03 0.00 -0.01 0.01 -0.01 0.01 -0.01 9 7 -0.00 0.00 -0.00 0.02 -0.02 0.02 -0.00 0.00 -0.00 10 6 -0.03 0.00 -0.01 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 11 6 0.02 0.00 0.00 0.00 0.00 -0.00 -0.01 0.04 -0.03 12 6 0.02 -0.04 -0.07 -0.00 -0.00 -0.00 -0.02 0.02 0.01 13 6 -0.11 0.12 0.16 -0.00 0.00 0.00 0.06 -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 -0.01 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 -0.01 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 0.05 -0.02 -0.04 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 0.03 -0.05 31 6 0.00 0.01 -0.03 0.00 -0.00 -0.00 0.14 -0.07 -0.07 32 1 -0.03 0.00 -0.01 -0.00 -0.00 0.00 -0.01 -0.12 0.07 33 1 0.10 0.13 -0.06 0.00 0.01 -0.00 0.07 0.19 -0.09 34 1 0.24 -0.13 -0.01 0.01 -0.01 -0.00 0.10 -0.04 -0.01 35 1 0.24 0.02 -0.46 0.01 0.01 -0.03 -0.01 0.03 0.08 36 1 0.07 -0.03 0.01 0.09 -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 -0.02 0.01 0.01 0.56 -0.28 0.09 -0.02 0.01 -0.01 39 1 0.00 0.00 -0.03 0.10 -0.15 0.47 -0.01 0.01 -0.02 40 1 0.09 -0.04 0.01 -0.33 0.16 -0.02 -0.00 0.00 0.00 41 1 -0.11 -0.03 0.19 -0.01 -0.00 0.01 -0.42 0.01 0.61 42 1 0.08 -0.04 -0.01 -0.01 0.00 0.00 -0.29 0.17 0.07 43 1 -0.19 -0.03 0.37 -0.00 0.00 0.00 -0.02 0.03 -0.05 44 1 0.05 0.02 0.02 0.00 0.01 0.00 0.07 0.18 0.08 45 1 -0.01 -0.09 -0.09 -0.00 -0.01 -0.00 -0.09 -0.29 -0.10 46 1 0.10 0.29 0.09 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 0.00 0.01 0.00 -0.04 -0.03 -0.02 88 89 90 A A A Frequencies -- 1225.7343 1233.4521 1239.1581 Red. masses -- 1.8716 2.3647 2.3278 Frc consts -- 1.6567 2.1197 2.1060 IR Inten -- 43.3303 12.1410 13.5113 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 0.04 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 0.04 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 -0.00 0.01 -0.01 -0.01 0.02 -0.02 11 6 0.02 -0.01 0.01 -0.01 0.02 -0.02 -0.03 0.08 -0.06 12 6 0.01 -0.04 0.03 -0.02 -0.02 0.01 -0.07 -0.03 -0.00 13 6 -0.09 0.04 -0.05 -0.00 0.01 0.00 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 0.00 -0.01 0.02 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 0.03 -0.02 0.02 18 6 0.02 -0.00 -0.02 -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 -0.00 0.00 -0.00 20 6 -0.02 0.02 -0.03 0.11 -0.08 0.13 -0.03 0.02 -0.03 21 6 -0.01 0.00 -0.00 0.05 -0.03 0.01 -0.02 0.01 -0.00 22 6 0.00 -0.01 0.02 -0.02 0.03 -0.07 0.01 -0.01 0.02 23 6 0.01 -0.01 0.01 -0.08 0.06 -0.07 0.03 -0.02 0.03 24 6 0.02 -0.01 0.00 -0.07 0.04 -0.02 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 -0.01 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 -0.01 -0.10 0.04 0.07 32 1 -0.04 0.55 -0.34 -0.02 0.27 -0.17 -0.04 0.42 -0.27 33 1 -0.24 -0.43 0.23 -0.14 -0.19 0.09 -0.24 -0.25 0.11 34 1 -0.16 0.07 0.02 -0.04 0.03 0.01 0.25 -0.12 -0.03 35 1 -0.01 -0.04 0.01 0.06 0.04 0.00 0.00 0.04 0.00 36 1 -0.15 0.08 -0.07 0.60 -0.32 0.32 -0.15 0.08 -0.08 37 1 -0.00 -0.00 0.03 0.04 -0.02 -0.05 -0.02 0.01 -0.01 38 1 0.02 -0.01 0.02 -0.08 0.06 -0.09 0.02 -0.02 0.02 39 1 0.03 -0.02 0.05 -0.13 0.10 -0.20 0.03 -0.03 0.05 40 1 -0.02 0.01 -0.02 0.13 -0.08 0.08 -0.05 0.04 -0.03 41 1 -0.04 0.03 0.00 0.02 0.00 -0.03 -0.03 -0.03 0.10 42 1 -0.16 0.09 0.06 -0.01 0.01 0.00 0.16 -0.09 -0.06 43 1 -0.03 0.00 0.04 -0.02 -0.00 0.03 0.06 0.01 -0.11 44 1 -0.06 -0.17 -0.15 0.02 0.04 0.01 0.07 0.24 0.17 45 1 0.01 0.15 0.09 -0.06 -0.10 -0.02 -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 0.02 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 -- 1246.5006 1264.9298 1304.5267 Red. masses -- 2.3653 1.4856 5.9891 Frc consts -- 2.1653 1.4005 6.0050 IR Inten -- 7.9696 29.6667 18.8393 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 -0.05 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 0.02 0.00 -0.02 5 7 -0.00 0.00 -0.00 0.04 -0.01 0.01 -0.05 -0.02 -0.00 6 7 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.03 -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 0.08 -0.00 0.02 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 0.01 -0.01 0.03 0.01 0.00 13 6 -0.01 0.00 -0.00 0.06 -0.03 0.02 -0.00 -0.00 -0.07 14 6 0.00 -0.01 0.01 -0.04 -0.02 0.01 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 -0.02 -0.01 -0.00 0.01 17 6 -0.05 0.03 -0.02 0.01 -0.01 0.00 0.00 0.00 -0.00 18 6 -0.03 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 0.01 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 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 23 6 0.18 -0.12 0.17 -0.00 0.00 -0.00 0.00 -0.00 0.00 24 6 0.00 -0.01 0.05 0.00 -0.00 -0.00 0.00 -0.00 -0.00 25 6 0.00 0.02 -0.07 -0.00 0.00 -0.00 -0.00 0.00 -0.00 26 6 -0.00 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 -0.02 28 6 0.00 -0.00 0.00 0.03 -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 -0.04 -0.11 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 0.04 -0.11 -0.14 0.03 0.17 32 1 0.00 -0.00 0.00 -0.01 -0.03 0.01 0.08 0.17 -0.09 33 1 0.00 0.00 0.00 0.01 0.05 -0.03 0.02 0.01 -0.01 34 1 -0.04 0.02 0.00 -0.02 0.01 0.00 -0.36 0.18 0.02 35 1 0.04 0.02 -0.03 0.08 0.14 0.01 -0.15 -0.20 -0.02 36 1 0.31 -0.16 0.17 -0.04 0.02 -0.03 0.01 -0.00 0.00 37 1 -0.23 0.20 -0.52 0.01 -0.01 0.02 -0.00 0.01 -0.02 38 1 -0.04 0.02 0.00 0.01 -0.01 0.01 0.00 -0.00 0.00 39 1 -0.06 0.08 -0.23 0.01 -0.01 0.02 0.01 -0.01 0.01 40 1 -0.45 0.26 -0.16 0.02 -0.01 0.00 0.03 -0.02 0.00 41 1 0.02 0.00 -0.04 0.29 0.02 -0.50 0.13 -0.03 -0.12 42 1 -0.03 0.01 0.01 -0.35 0.21 0.07 -0.31 0.25 -0.09 43 1 -0.02 -0.00 0.04 -0.27 -0.05 0.55 -0.24 0.15 0.04 44 1 -0.00 -0.00 -0.00 0.01 0.07 0.06 0.05 0.05 -0.00 45 1 0.00 0.01 0.00 0.00 -0.10 -0.05 -0.05 -0.01 0.00 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 0.01 -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 -- 1309.3282 1319.0561 1321.2279 Red. masses -- 3.4285 1.5220 1.4342 Frc consts -- 3.4630 1.5602 1.4751 IR Inten -- 32.7121 3.0513 18.2085 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 0.01 0.01 -0.00 0.00 8 7 -0.00 0.00 0.00 0.01 0.01 -0.04 -0.00 -0.01 0.04 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 6 0.30 -0.01 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 -0.03 -0.01 -0.00 -0.03 -0.01 13 6 0.01 0.01 0.02 -0.02 0.05 0.01 -0.02 0.05 0.01 14 6 -0.03 -0.03 -0.01 -0.06 -0.07 -0.02 -0.06 -0.07 -0.04 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 0.01 17 6 0.00 -0.00 -0.00 0.04 -0.01 -0.01 -0.03 0.01 0.01 18 6 -0.00 -0.00 0.01 -0.03 -0.02 0.09 0.03 0.01 -0.06 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 -0.08 0.03 0.05 0.06 -0.02 -0.06 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 -0.01 0.01 -0.02 0.01 -0.01 23 6 0.00 -0.00 -0.00 0.04 -0.01 -0.03 -0.04 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 -0.02 0.02 -0.02 0.02 -0.01 0.02 26 6 0.01 0.01 -0.03 -0.01 0.00 0.01 -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 -0.02 0.02 -0.00 -0.02 29 6 -0.02 0.00 0.02 -0.01 0.01 -0.00 -0.00 0.00 -0.01 30 6 0.02 -0.02 0.00 -0.01 0.00 0.01 -0.01 0.01 0.00 31 6 0.02 -0.00 -0.03 0.00 -0.01 0.02 -0.00 -0.01 0.02 32 1 0.29 0.59 -0.32 -0.02 -0.03 0.01 -0.01 -0.02 0.01 33 1 0.19 0.24 -0.11 -0.02 -0.03 0.02 -0.01 -0.02 0.01 34 1 0.05 -0.03 -0.00 -0.21 0.11 0.02 -0.17 0.08 0.01 35 1 0.10 0.14 0.02 0.32 0.48 0.17 0.32 0.52 0.18 36 1 -0.00 -0.00 -0.00 0.04 -0.01 -0.02 -0.05 0.01 -0.00 37 1 -0.00 0.00 -0.01 -0.09 0.11 -0.34 0.09 -0.11 0.35 38 1 -0.00 0.00 0.00 -0.19 0.10 -0.02 0.23 -0.12 0.04 39 1 0.00 -0.01 0.01 0.10 -0.12 0.31 -0.09 0.11 -0.30 40 1 0.01 -0.01 0.00 0.34 -0.18 0.04 -0.31 0.16 -0.04 41 1 -0.02 0.00 0.01 -0.03 -0.01 0.06 -0.02 -0.01 0.04 42 1 0.03 -0.03 0.02 0.07 -0.04 -0.01 0.05 -0.03 -0.01 43 1 0.02 -0.02 0.01 0.03 0.01 -0.07 0.02 0.01 -0.06 44 1 0.19 0.27 0.06 0.03 0.04 0.04 0.03 0.05 0.04 45 1 0.01 0.02 -0.02 0.00 0.10 0.03 0.00 0.10 0.03 46 1 -0.01 -0.03 -0.00 -0.02 -0.09 -0.01 -0.01 -0.09 -0.04 47 1 -0.01 0.03 0.01 -0.04 0.12 0.03 -0.05 0.13 0.00 48 1 -0.04 0.01 0.01 -0.11 0.06 0.03 -0.11 0.07 0.04 97 98 99 A A A Frequencies -- 1349.7774 1353.0713 1373.0580 Red. masses -- 3.1656 2.2814 1.4223 Frc consts -- 3.3980 2.4609 1.5798 IR Inten -- 11.2590 3.4894 9.4490 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 0.05 0.00 0.01 0.21 0.03 0.05 -0.07 -0.01 0.02 6 7 -0.02 -0.01 -0.00 -0.09 -0.02 -0.01 0.04 0.00 0.00 7 7 -0.03 -0.00 -0.00 -0.11 -0.02 -0.01 0.07 0.01 0.01 8 7 0.02 0.03 -0.12 -0.01 -0.00 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 -0.00 0.04 0.03 -0.01 -0.05 -0.00 -0.01 12 6 -0.03 -0.02 -0.01 -0.11 -0.09 -0.04 -0.02 -0.11 -0.06 13 6 -0.01 -0.01 0.01 -0.00 0.00 0.00 0.05 0.01 0.01 14 6 0.01 0.01 0.07 0.02 0.03 -0.01 0.02 0.02 -0.02 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 0.01 -0.01 -0.00 0.02 17 6 0.09 -0.02 -0.04 -0.02 0.00 0.01 -0.00 0.00 -0.00 18 6 -0.07 -0.06 0.24 0.01 0.01 -0.04 -0.00 0.00 -0.00 19 6 0.02 -0.00 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 20 6 -0.12 0.06 -0.00 0.02 -0.01 -0.00 -0.01 0.00 0.01 21 6 0.01 0.02 -0.11 -0.00 -0.00 0.02 0.00 0.00 -0.01 22 6 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.01 -0.00 -0.00 23 6 -0.12 0.02 0.17 0.02 -0.00 -0.03 -0.01 0.00 0.01 24 6 0.07 -0.03 -0.03 -0.01 0.00 0.01 0.00 0.00 -0.01 25 6 0.04 -0.01 -0.04 -0.01 0.00 0.01 0.01 -0.00 -0.00 26 6 -0.00 0.01 -0.01 -0.01 -0.00 0.00 0.01 -0.02 -0.01 27 6 0.01 -0.00 -0.01 0.00 0.00 -0.01 -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 0.00 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 0.04 0.06 -0.03 0.16 0.21 -0.10 -0.09 -0.05 0.02 34 1 -0.16 0.09 0.02 -0.25 0.12 0.01 0.01 -0.01 -0.00 35 1 -0.01 -0.13 -0.20 -0.10 -0.09 0.06 -0.14 -0.15 0.09 36 1 0.08 -0.01 -0.05 -0.01 0.00 0.01 0.00 0.00 0.00 37 1 0.11 -0.10 0.23 -0.02 0.02 -0.04 0.00 0.00 -0.01 38 1 0.56 -0.28 0.08 -0.10 0.05 -0.01 0.01 -0.00 -0.00 39 1 -0.01 0.10 -0.40 0.00 -0.02 0.07 -0.00 0.00 -0.01 40 1 -0.04 0.04 -0.07 0.00 -0.01 0.01 0.01 -0.00 -0.00 41 1 -0.02 -0.00 0.04 -0.02 -0.00 0.03 -0.01 0.00 -0.02 42 1 0.04 -0.02 0.00 0.02 -0.01 -0.00 -0.04 0.03 0.01 43 1 0.01 -0.00 -0.01 0.01 0.00 -0.03 -0.02 0.00 0.02 44 1 -0.05 -0.06 0.01 -0.17 -0.17 0.08 0.36 0.62 0.35 45 1 0.10 0.13 0.03 0.41 0.65 0.17 0.06 0.45 0.14 46 1 -0.02 0.02 0.08 0.01 0.00 -0.04 -0.03 -0.04 -0.09 47 1 0.03 -0.04 0.05 -0.00 -0.02 -0.03 0.04 -0.08 -0.09 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 -- 1377.7783 1391.0532 1393.9354 Red. masses -- 1.8780 1.3412 3.7929 Frc consts -- 2.1004 1.5291 4.3422 IR Inten -- 5.6283 13.3100 14.9168 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 -0.01 0.01 -0.00 5 7 0.02 0.01 -0.01 -0.00 -0.01 0.01 -0.00 -0.00 0.00 6 7 -0.01 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 0.00 -0.01 0.03 0.03 0.03 -0.11 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 0.00 -0.00 13 6 -0.00 -0.01 -0.00 0.02 -0.00 -0.00 0.01 -0.02 0.02 14 6 0.04 0.01 -0.15 -0.00 0.01 0.01 0.05 0.01 -0.10 15 6 0.02 -0.02 0.05 -0.00 -0.11 -0.08 0.00 -0.06 -0.01 16 6 -0.07 0.01 0.07 -0.01 0.00 -0.01 -0.06 0.00 0.07 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 -0.03 0.01 0.01 -0.04 -0.05 -0.05 0.21 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 -0.02 -0.00 0.04 0.09 0.00 -0.20 21 6 0.01 0.00 -0.04 0.00 0.00 -0.01 -0.00 -0.01 0.07 22 6 0.05 -0.02 -0.02 0.02 -0.01 -0.01 -0.14 0.06 0.03 23 6 -0.07 0.01 0.08 -0.02 0.01 0.03 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 -0.00 0.01 -0.00 -0.00 0.03 -0.02 -0.01 27 6 -0.02 0.01 0.02 -0.00 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 0.01 33 1 0.03 0.01 -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 -0.25 0.02 0.80 -0.02 -0.03 -0.03 -0.23 -0.07 0.56 36 1 -0.01 0.01 -0.00 -0.03 0.01 -0.00 0.18 -0.08 0.03 37 1 -0.00 0.02 -0.10 -0.01 0.01 -0.04 0.03 -0.07 0.23 38 1 0.04 -0.01 -0.03 -0.02 0.01 -0.02 0.12 -0.08 0.09 39 1 0.00 0.02 -0.08 0.00 0.00 -0.01 -0.01 -0.01 0.03 40 1 0.05 -0.02 -0.02 0.01 -0.01 -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 -0.07 -0.13 -0.10 0.04 0.08 0.05 0.01 0.02 -0.02 45 1 0.01 -0.09 -0.03 0.03 0.08 0.02 0.02 -0.03 -0.01 46 1 0.09 0.01 -0.19 0.20 0.35 0.41 0.18 0.20 0.07 47 1 -0.08 0.10 -0.14 -0.20 0.35 0.40 -0.17 0.24 0.09 48 1 -0.01 0.00 0.05 0.02 0.53 0.11 0.02 0.24 0.08 103 104 105 A A A Frequencies -- 1401.8188 1405.5398 1442.6577 Red. masses -- 4.6861 8.5463 2.1536 Frc consts -- 5.4256 9.9476 2.6409 IR Inten -- 20.3203 3.8302 11.2418 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 0.05 -0.02 6 7 0.08 0.15 -0.07 0.03 0.05 -0.02 -0.01 -0.02 0.01 7 7 -0.23 -0.05 -0.01 -0.06 -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 -0.07 -0.25 0.15 -0.02 -0.08 0.04 0.00 0.02 -0.01 11 6 0.30 0.06 0.01 0.08 0.02 -0.00 -0.00 -0.03 0.02 12 6 -0.01 -0.07 0.01 -0.01 -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 -0.09 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 0.02 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 0.02 -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 0.01 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 0.06 -0.04 -0.00 -0.26 0.19 -0.05 0.09 -0.03 -0.07 27 6 -0.03 0.00 0.05 0.12 0.04 -0.28 -0.09 0.05 0.02 28 6 -0.02 0.03 -0.03 0.11 -0.20 0.30 0.02 -0.06 0.12 29 6 0.05 -0.03 -0.00 -0.24 0.17 -0.01 0.08 -0.02 -0.07 30 6 -0.02 -0.00 0.03 0.12 0.03 -0.26 -0.07 0.05 0.00 31 6 -0.03 0.03 -0.04 0.13 -0.21 0.28 -0.01 -0.03 0.09 32 1 -0.12 0.32 -0.23 -0.04 0.10 -0.07 0.01 -0.06 0.04 33 1 0.05 -0.37 0.25 -0.00 -0.11 0.08 0.05 0.05 -0.02 34 1 0.05 -0.03 -0.01 0.22 -0.11 0.00 0.63 -0.33 -0.04 35 1 -0.00 -0.04 -0.09 -0.17 -0.11 0.23 0.19 0.16 -0.15 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 0.00 -0.02 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 -0.03 40 1 -0.00 0.00 0.00 -0.01 0.01 0.00 0.02 -0.00 -0.00 41 1 0.00 0.00 -0.02 -0.05 0.03 0.01 0.03 0.07 -0.23 42 1 -0.06 0.04 0.01 0.07 -0.03 -0.06 -0.24 0.18 -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 0.27 0.25 0.09 0.18 0.09 0.02 0.02 -0.18 45 1 -0.30 -0.04 0.06 -0.08 -0.11 -0.03 0.16 0.14 0.06 46 1 0.02 0.05 0.11 0.07 0.08 0.04 -0.05 -0.03 0.13 47 1 -0.02 0.04 0.10 -0.06 0.09 0.04 0.02 -0.02 -0.04 48 1 0.01 0.10 0.01 -0.00 0.10 0.03 -0.14 0.04 -0.00 106 107 108 A A A Frequencies -- 1461.2371 1461.9060 1476.5674 Red. masses -- 3.3889 1.3508 1.0588 Frc consts -- 4.2633 1.7009 1.3601 IR Inten -- 40.1256 40.3378 7.3216 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 2 9 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 3 9 -0.00 -0.00 0.01 0.00 0.00 -0.01 0.00 -0.00 -0.00 4 8 -0.00 -0.00 0.00 0.01 0.00 -0.01 0.00 -0.00 -0.00 5 7 -0.00 0.01 -0.00 0.01 -0.04 0.01 0.00 0.02 -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 0.04 -0.00 -0.00 0.01 0.01 -0.00 0.01 9 7 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 -0.00 -0.01 0.00 0.01 0.01 -0.01 0.00 0.01 -0.00 11 6 0.00 -0.01 0.00 -0.00 0.02 -0.01 0.00 -0.01 0.01 12 6 -0.02 -0.01 0.02 0.06 0.04 -0.05 -0.00 -0.00 0.00 13 6 0.01 0.00 -0.01 -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 -0.04 0.04 -0.10 -0.00 0.01 -0.02 0.00 -0.00 0.00 19 6 0.01 -0.00 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 20 6 -0.02 -0.01 0.07 -0.00 -0.00 0.01 -0.00 0.00 -0.00 21 6 0.14 -0.10 0.16 0.02 -0.02 0.03 -0.00 0.00 -0.00 22 6 -0.12 0.09 -0.14 -0.02 0.02 -0.03 -0.00 0.00 0.00 23 6 -0.05 0.02 0.04 -0.01 0.00 0.01 0.00 -0.00 0.00 24 6 0.12 -0.09 0.14 0.02 -0.02 0.02 0.00 -0.00 -0.00 25 6 -0.12 0.09 -0.13 -0.02 0.02 -0.02 -0.00 0.00 -0.00 26 6 -0.04 0.01 0.04 0.04 -0.01 -0.04 0.01 -0.00 -0.01 27 6 0.03 -0.02 0.00 -0.03 0.02 -0.00 -0.01 0.01 -0.00 28 6 0.00 0.02 -0.05 -0.01 -0.02 0.06 -0.00 -0.00 0.01 29 6 -0.03 0.01 0.02 0.03 -0.01 -0.02 0.01 -0.00 -0.01 30 6 0.02 -0.01 0.00 -0.02 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 0.01 0.00 0.00 -0.02 0.01 33 1 0.01 0.00 0.00 -0.02 -0.01 0.00 0.02 0.01 -0.00 34 1 0.03 -0.01 -0.00 -0.12 0.05 -0.00 -0.00 0.01 0.01 35 1 0.00 0.00 -0.02 -0.00 -0.01 -0.00 -0.01 0.07 0.09 36 1 -0.08 0.05 -0.05 -0.01 0.01 -0.01 0.01 -0.00 0.00 37 1 -0.02 0.11 -0.46 -0.00 0.02 -0.08 0.00 -0.00 0.01 38 1 0.28 -0.11 -0.10 0.05 -0.02 -0.02 0.01 -0.00 0.00 39 1 -0.01 0.10 -0.44 -0.00 0.02 -0.08 0.00 -0.00 0.01 40 1 0.29 -0.12 -0.07 0.05 -0.02 -0.01 0.01 -0.00 0.00 41 1 0.01 -0.02 0.04 -0.02 0.03 -0.03 -0.00 0.01 -0.01 42 1 0.09 -0.06 0.01 -0.10 0.07 -0.01 -0.02 0.02 -0.00 43 1 0.01 -0.02 0.02 -0.02 0.02 -0.00 -0.00 0.00 -0.00 44 1 0.08 0.14 -0.22 -0.20 -0.36 0.60 0.01 0.01 -0.02 45 1 0.22 -0.07 -0.04 -0.58 0.18 0.10 -0.01 -0.03 -0.00 46 1 -0.01 -0.01 -0.00 0.01 0.01 -0.02 -0.19 -0.29 -0.25 47 1 0.01 -0.01 0.02 -0.01 0.01 -0.01 0.23 -0.23 0.57 48 1 0.02 0.01 0.00 0.01 -0.02 -0.00 0.55 0.23 0.07 109 110 111 A A A Frequencies -- 1479.2534 1481.1323 1493.9397 Red. masses -- 1.1201 2.8469 2.0891 Frc consts -- 1.4441 3.6796 2.7471 IR Inten -- 3.8245 7.1592 164.9387 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 0.01 -0.02 0.00 0.02 -0.04 -0.01 0.05 5 7 0.01 0.02 -0.01 0.05 0.21 -0.12 -0.00 -0.10 0.06 6 7 -0.01 -0.01 0.01 -0.03 -0.10 0.06 0.01 0.04 -0.02 7 7 -0.00 -0.00 0.00 -0.05 -0.01 0.00 0.02 0.00 0.00 8 7 0.01 -0.01 0.01 -0.01 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 -0.01 0.02 0.10 -0.06 -0.01 -0.04 0.02 11 6 0.00 -0.01 0.01 0.02 -0.13 0.08 -0.01 0.06 -0.04 12 6 0.01 -0.00 -0.01 0.01 -0.07 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 -0.01 -0.01 0.02 -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 0.01 -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 -0.01 -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 0.03 -0.05 0.01 0.07 -0.07 0.01 0.10 27 6 0.02 -0.01 -0.00 0.04 -0.02 -0.00 0.04 -0.03 0.02 28 6 0.00 0.01 -0.03 0.00 0.02 -0.06 0.02 0.03 -0.09 29 6 -0.02 0.00 0.02 -0.04 0.01 0.04 -0.05 0.02 0.04 30 6 0.01 -0.01 -0.01 0.03 -0.02 -0.02 0.03 -0.02 -0.01 31 6 0.00 0.01 -0.02 0.00 0.01 -0.03 0.01 0.01 -0.04 32 1 0.01 -0.02 0.02 0.05 -0.25 0.17 -0.02 0.09 -0.06 33 1 0.02 0.01 -0.00 0.20 0.12 -0.02 -0.08 -0.03 0.00 34 1 0.08 -0.04 -0.01 0.23 -0.13 -0.02 0.62 -0.33 -0.04 35 1 -0.06 -0.04 0.11 0.03 0.01 -0.05 0.10 0.11 -0.04 36 1 0.01 -0.01 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 0.01 -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 -0.03 0.02 -0.00 41 1 0.00 -0.01 0.03 0.01 -0.03 0.06 0.05 -0.04 0.02 42 1 0.04 -0.03 0.01 0.10 -0.08 0.03 0.14 -0.11 0.02 43 1 -0.00 -0.01 0.03 -0.00 -0.02 0.06 0.02 -0.02 0.03 44 1 -0.02 -0.03 0.10 0.08 0.10 0.35 -0.14 -0.24 0.18 45 1 -0.11 0.03 0.03 -0.55 -0.10 0.08 -0.03 0.37 0.11 46 1 -0.34 -0.31 0.50 0.15 0.15 -0.17 0.04 0.01 -0.13 47 1 0.25 -0.36 -0.07 -0.12 0.16 -0.02 -0.02 0.06 0.13 48 1 -0.40 0.34 0.06 0.11 -0.15 -0.03 0.17 -0.01 0.00 112 113 114 A A A Frequencies -- 1512.8594 1530.8496 1549.2650 Red. masses -- 3.6224 3.4762 8.3099 Frc consts -- 4.8848 4.7998 11.7516 IR Inten -- 6.9394 271.1344 33.7232 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 0.01 0.00 0.00 -0.01 5 7 0.00 -0.01 0.01 -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 0.01 -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 0.00 -0.00 -0.00 -0.01 0.01 11 6 -0.00 0.01 -0.00 0.00 -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 0.00 -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 0.01 -0.00 -0.01 20 6 0.01 -0.01 0.03 -0.00 0.00 -0.00 0.02 -0.01 -0.01 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 -0.12 -0.00 0.00 -0.01 27 6 0.00 -0.00 0.00 -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 0.02 -0.01 33 1 -0.01 -0.00 -0.00 0.01 0.01 0.00 0.01 0.02 -0.01 34 1 0.13 -0.06 -0.00 0.03 -0.01 0.01 -0.14 0.09 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 -0.07 38 1 0.36 -0.19 0.09 -0.00 0.00 -0.00 0.09 -0.03 -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 0.31 -0.14 -0.15 0.01 -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 0.01 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 0.04 -0.05 -0.01 -0.00 0.01 -0.06 -0.05 0.12 47 1 -0.03 0.05 -0.04 0.01 -0.01 0.01 0.05 -0.07 0.08 48 1 0.01 -0.08 -0.02 0.00 0.02 0.00 -0.02 0.20 0.05 115 116 117 A A A Frequencies -- 1555.4449 1570.3086 1615.7267 Red. masses -- 4.2156 3.9894 7.2291 Frc consts -- 6.0092 5.7961 11.1191 IR Inten -- 79.7949 17.3865 0.2230 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 -0.01 -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 0.24 -0.14 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 6 0.23 0.22 -0.10 -0.00 -0.00 -0.00 0.00 -0.00 0.00 12 6 0.02 0.01 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 0.32 -0.00 0.00 -0.00 0.00 -0.00 0.00 33 1 -0.19 -0.48 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 0.13 -0.10 0.19 -0.04 -0.01 0.05 37 1 -0.00 0.00 -0.00 -0.18 0.16 -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 0.11 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 -- 1657.6053 1672.4316 1686.0125 Red. masses -- 7.5826 6.0955 8.1909 Frc consts -- 12.2752 10.0451 13.7184 IR Inten -- 14.8123 141.6731 5.4308 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 0.03 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.02 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 -0.00 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 0.03 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 -0.26 0.18 -0.02 -0.00 0.00 -0.00 -0.04 0.16 -0.32 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 0.10 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 0.04 -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 0.08 -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 -0.05 -0.04 0.18 43 1 -0.05 0.12 -0.19 -0.00 0.00 0.00 -0.24 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 -0.00 -0.00 -0.00 -0.00 47 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 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 -- 2314.8208 3061.1241 3095.9424 Red. masses -- 12.6689 1.0359 1.0605 Frc consts -- 39.9966 5.7191 5.9886 IR Inten -- 227.9304 40.0728 33.8872 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 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 21 6 0.01 -0.01 0.01 -0.00 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 0.03 -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 0.10 -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 -0.09 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 -- 3107.0242 3160.5753 3168.7081 Red. masses -- 1.0841 1.1029 1.1031 Frc consts -- 6.1663 6.4908 6.5256 IR Inten -- 6.6301 35.9625 18.1587 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 0.01 -0.01 0.01 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 0.00 0.05 0.05 -0.06 -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 0.76 -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 -0.09 0.05 -0.00 45 1 -0.00 0.01 -0.04 -0.00 0.00 -0.00 -0.01 0.03 -0.08 46 1 -0.07 0.05 -0.02 0.06 -0.02 -0.00 0.64 -0.48 0.16 47 1 -0.04 -0.03 0.01 -0.58 -0.36 0.09 0.35 0.23 -0.07 48 1 0.01 0.02 -0.05 -0.02 -0.20 0.69 -0.03 -0.09 0.33 127 128 129 A A A Frequencies -- 3171.5306 3199.7951 3208.1502 Red. masses -- 1.1051 1.0876 1.0884 Frc consts -- 6.5492 6.5609 6.6000 IR Inten -- 9.1976 11.1885 4.9954 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 0.00 -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 -0.00 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 -0.02 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 0.00 -0.00 -0.01 -0.00 0.02 0.00 0.00 -0.00 37 1 -0.00 0.00 0.00 0.74 -0.29 -0.31 -0.05 0.02 0.02 38 1 -0.00 -0.00 0.00 -0.12 -0.05 0.50 0.01 0.00 -0.04 39 1 0.00 -0.00 -0.00 0.06 -0.02 -0.02 0.73 -0.28 -0.29 40 1 0.00 -0.00 -0.00 -0.01 -0.00 0.03 -0.13 -0.06 0.52 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 0.04 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 0.09 -0.06 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 47 1 0.04 0.03 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 48 1 -0.00 -0.01 0.04 0.00 0.00 -0.00 -0.00 0.00 -0.00 130 131 132 A A A Frequencies -- 3217.3107 3218.7925 3224.1997 Red. masses -- 1.0960 1.0888 1.0953 Frc consts -- 6.6842 6.6464 6.7086 IR Inten -- 18.6761 5.7593 5.8588 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 0.03 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 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 37 1 -0.44 0.18 0.18 -0.00 0.00 0.00 0.07 -0.03 -0.03 38 1 -0.19 -0.09 0.82 -0.00 -0.00 0.00 0.03 0.01 -0.11 39 1 -0.06 0.02 0.02 -0.00 0.00 0.00 -0.46 0.18 0.18 40 1 -0.03 -0.01 0.11 -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 -0.21 0.59 0.00 0.00 -0.00 43 1 0.00 -0.00 0.00 -0.53 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 -- 3232.4138 3249.7678 3251.3557 Red. masses -- 1.0971 1.0944 1.0909 Frc consts -- 6.7541 6.8100 6.7945 IR Inten -- 4.2992 15.4951 6.7599 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 -0.07 -0.01 -0.01 -0.00 -0.00 -0.00 11 6 -0.00 0.00 -0.00 -0.04 0.02 -0.02 -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 0.81 0.10 0.08 0.02 0.00 0.00 33 1 0.00 -0.00 0.00 0.49 -0.20 0.20 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 -0.01 0.69 -0.62 0.37 42 1 -0.08 -0.25 0.72 0.00 0.00 -0.00 -0.00 -0.01 0.02 43 1 0.44 -0.40 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 -- 3254.1089 3276.1515 3645.7203 Red. masses -- 1.0997 1.0949 1.0667 Frc consts -- 6.8609 6.9238 8.3537 IR Inten -- 2.0793 3.5235 556.5907 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 0.05 0.01 0.01 -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 -0.56 -0.07 -0.06 0.00 0.00 0.00 -0.00 -0.00 -0.00 33 1 0.71 -0.29 0.29 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 -0.12 -0.46 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 -- 7460.10511******************** X 0.04930 0.98696 -0.15322 Y -0.54016 0.15539 0.82709 Z 0.84012 0.04199 0.54078 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01161 0.00334 0.00310 Rotational constants (GHZ): 0.24192 0.06969 0.06458 Zero-point vibrational energy 939903.3 (Joules/Mol) 224.64229 (Kcal/Mol) Warning -- explicit consideration of 42 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 21.33 37.02 40.20 43.73 48.60 (Kelvin) 61.99 87.26 112.94 114.22 138.73 156.85 199.37 214.66 229.19 256.51 277.03 297.76 316.32 335.91 370.84 400.90 407.32 418.33 433.04 458.88 492.24 554.33 566.06 585.41 591.01 609.23 637.96 668.00 673.65 687.10 762.92 780.12 799.79 819.54 821.06 827.01 838.25 894.57 918.25 935.37 953.11 967.46 999.29 1003.04 1025.34 1038.10 1046.85 1095.77 1103.76 1120.38 1129.13 1136.17 1179.29 1199.49 1211.85 1233.45 1254.62 1259.31 1264.28 1292.01 1334.60 1339.74 1358.05 1388.55 1393.24 1408.91 1436.76 1458.01 1480.74 1491.10 1493.88 1533.07 1554.61 1599.71 1614.77 1628.51 1646.40 1673.42 1683.53 1703.04 1728.30 1744.77 1763.56 1774.66 1782.87 1793.44 1819.95 1876.92 1883.83 1897.83 1900.95 1942.03 1946.77 1975.52 1982.32 2001.42 2005.56 2016.90 2022.26 2075.66 2102.39 2103.36 2124.45 2128.32 2131.02 2149.45 2176.67 2202.55 2229.05 2237.94 2259.32 2324.67 2384.92 2406.26 2425.80 3330.51 4404.27 4454.37 4470.31 4547.36 4559.06 4563.13 4603.79 4615.81 4628.99 4631.12 4638.90 4650.72 4675.69 4677.98 4681.94 4713.65 5245.38 Zero-point correction= 0.357990 (Hartree/Particle) Thermal correction to Energy= 0.384487 Thermal correction to Enthalpy= 0.385431 Thermal correction to Gibbs Free Energy= 0.297948 Sum of electronic and zero-point Energies= -1794.928933 Sum of electronic and thermal Energies= -1794.902436 Sum of electronic and thermal Enthalpies= -1794.901492 Sum of electronic and thermal Free Energies= -1794.988976 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 241.269 101.855 184.124 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 36.933 Vibrational 239.492 95.893 103.077 Vibration 1 0.593 1.986 7.229 Vibration 2 0.593 1.985 6.134 Vibration 3 0.593 1.984 5.971 Vibration 4 0.594 1.984 5.804 Vibration 5 0.594 1.983 5.594 Vibration 6 0.595 1.980 5.112 Vibration 7 0.597 1.973 4.436 Vibration 8 0.600 1.964 3.928 Vibration 9 0.600 1.963 3.906 Vibration 10 0.603 1.952 3.525 Vibration 11 0.606 1.942 3.286 Vibration 12 0.614 1.915 2.824 Vibration 13 0.618 1.904 2.682 Vibration 14 0.621 1.892 2.558 Vibration 15 0.629 1.869 2.346 Vibration 16 0.635 1.850 2.203 Vibration 17 0.641 1.830 2.070 Vibration 18 0.647 1.811 1.960 Vibration 19 0.654 1.790 1.852 Vibration 20 0.667 1.750 1.677 Vibration 21 0.679 1.713 1.542 Vibration 22 0.682 1.705 1.515 Vibration 23 0.687 1.691 1.470 Vibration 24 0.693 1.672 1.411 Vibration 25 0.705 1.637 1.316 Vibration 26 0.721 1.591 1.202 Vibration 27 0.754 1.502 1.018 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 1.375 0.816 Vibration 33 0.822 1.329 0.754 Vibration 34 0.825 1.321 0.743 Vibration 35 0.834 1.300 0.717 Vibration 36 0.885 1.183 0.587 Vibration 37 0.897 1.157 0.561 Vibration 38 0.911 1.127 0.532 Vibration 39 0.926 1.097 0.505 Vibration 40 0.927 1.095 0.503 Vibration 41 0.931 1.086 0.495 Vibration 42 0.939 1.069 0.481 Q Log10(Q) Ln(Q) Total Bot 0.898961-137 -137.046259 -315.560674 Total V=0 0.414660D+28 27.617692 63.592086 Vib (Bot) 0.951471-153 -153.021605 -352.345266 Vib (Bot) 1 0.139752D+02 1.145357 2.637282 Vib (Bot) 2 0.804925D+01 0.905756 2.085579 Vib (Bot) 3 0.741149D+01 0.869906 2.003032 Vib (Bot) 4 0.681262D+01 0.833314 1.918776 Vib (Bot) 5 0.612764D+01 0.787294 1.812810 Vib (Bot) 6 0.480065D+01 0.681300 1.568751 Vib (Bot) 7 0.340458D+01 0.532063 1.225121 Vib (Bot) 8 0.262420D+01 0.418997 0.964775 Vib (Bot) 9 0.259448D+01 0.414050 0.953386 Vib (Bot) 10 0.212989D+01 0.328357 0.756070 Vib (Bot) 11 0.187910D+01 0.273951 0.630795 Vib (Bot) 12 0.146797D+01 0.166716 0.383879 Vib (Bot) 13 0.135936D+01 0.133335 0.307016 Vib (Bot) 14 0.126942D+01 0.103606 0.238562 Vib (Bot) 15 0.112726D+01 0.052025 0.119792 Vib (Bot) 16 0.103847D+01 0.016396 0.037753 Vib (Bot) 17 0.960871D+00 -0.017335 -0.039915 Vib (Bot) 18 0.899775D+00 -0.045866 -0.105610 Vib (Bot) 19 0.842337D+00 -0.074514 -0.171575 Vib (Bot) 20 0.754407D+00 -0.122394 -0.281823 Vib (Bot) 21 0.690488D+00 -0.160844 -0.370356 Vib (Bot) 22 0.678010D+00 -0.168764 -0.388593 Vib (Bot) 23 0.657445D+00 -0.182141 -0.419395 Vib (Bot) 24 0.631506D+00 -0.199623 -0.459649 Vib (Bot) 25 0.589769D+00 -0.229318 -0.528024 Vib (Bot) 26 0.542017D+00 -0.265987 -0.612458 Vib (Bot) 27 0.467546D+00 -0.330175 -0.760257 Vib (Bot) 28 0.455196D+00 -0.341801 -0.787026 Vib (Bot) 29 0.435842D+00 -0.360671 -0.830475 Vib (Bot) 30 0.430456D+00 -0.366071 -0.842910 Vib (Bot) 31 0.413589D+00 -0.383431 -0.882882 Vib (Bot) 32 0.388814D+00 -0.410258 -0.944655 Vib (Bot) 33 0.365048D+00 -0.437650 -1.007727 Vib (Bot) 34 0.360792D+00 -0.442743 -1.019454 Vib (Bot) 35 0.350946D+00 -0.454760 -1.047124 Vib (Bot) 36 0.301537D+00 -0.520659 -1.198861 Vib (Bot) 37 0.291588D+00 -0.535231 -1.232414 Vib (Bot) 38 0.280718D+00 -0.551729 -1.270404 Vib (Bot) 39 0.270301D+00 -0.568152 -1.308218 Vib (Bot) 40 0.269517D+00 -0.569414 -1.311124 Vib (Bot) 41 0.266482D+00 -0.574332 -1.322449 Vib (Bot) 42 0.260866D+00 -0.583582 -1.343747 Vib (V=0) 0.438881D+12 11.642347 26.807494 Vib (V=0) 1 0.144841D+02 1.160892 2.673052 Vib (V=0) 2 0.856477D+01 0.932716 2.147657 Vib (V=0) 3 0.792834D+01 0.899182 2.070444 Vib (V=0) 4 0.733094D+01 0.865160 1.992104 Vib (V=0) 5 0.664801D+01 0.822692 1.894318 Vib (V=0) 6 0.532662D+01 0.726452 1.672716 Vib (V=0) 7 0.394110D+01 0.595617 1.371459 Vib (V=0) 8 0.317141D+01 0.501252 1.154175 Vib (V=0) 9 0.314222D+01 0.497236 1.144929 Vib (V=0) 10 0.268779D+01 0.429396 0.988720 Vib (V=0) 11 0.244449D+01 0.388188 0.893836 Vib (V=0) 12 0.205078D+01 0.311920 0.718222 Vib (V=0) 13 0.194840D+01 0.289679 0.667009 Vib (V=0) 14 0.186434D+01 0.270526 0.622909 Vib (V=0) 15 0.173318D+01 0.238842 0.549955 Vib (V=0) 16 0.165258D+01 0.218161 0.502335 Vib (V=0) 17 0.158318D+01 0.199530 0.459434 Vib (V=0) 18 0.152937D+01 0.184512 0.424854 Vib (V=0) 19 0.147956D+01 0.170132 0.391743 Vib (V=0) 20 0.140506D+01 0.147694 0.340079 Vib (V=0) 21 0.135251D+01 0.131141 0.301962 Vib (V=0) 22 0.134244D+01 0.127893 0.294485 Vib (V=0) 23 0.132597D+01 0.122535 0.282147 Vib (V=0) 24 0.130548D+01 0.115770 0.266571 Vib (V=0) 25 0.127319D+01 0.104894 0.241528 Vib (V=0) 26 0.123742D+01 0.092516 0.213025 Vib (V=0) 27 0.118454D+01 0.073551 0.169357 Vib (V=0) 28 0.117617D+01 0.070470 0.162262 Vib (V=0) 29 0.116329D+01 0.065689 0.151255 Vib (V=0) 30 0.115977D+01 0.064371 0.148219 Vib (V=0) 31 0.114889D+01 0.060278 0.138795 Vib (V=0) 32 0.113338D+01 0.054377 0.125208 Vib (V=0) 33 0.111908D+01 0.048861 0.112507 Vib (V=0) 34 0.111658D+01 0.047890 0.110270 Vib (V=0) 35 0.111087D+01 0.045663 0.105144 Vib (V=0) 36 0.108389D+01 0.034984 0.080554 Vib (V=0) 37 0.107881D+01 0.032946 0.075860 Vib (V=0) 38 0.107341D+01 0.030767 0.070844 Vib (V=0) 39 0.106839D+01 0.028728 0.066149 Vib (V=0) 40 0.106801D+01 0.028577 0.065800 Vib (V=0) 41 0.106658D+01 0.027993 0.064457 Vib (V=0) 42 0.106396D+01 0.026925 0.061998 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.263028D+08 7.420002 17.085186 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000679 0.000000053 0.000001647 2 9 -0.000001195 0.000000357 0.000001340 3 9 -0.000002848 0.000000438 -0.000001008 4 8 -0.000000560 0.000000042 -0.000000493 5 7 -0.000000196 -0.000000070 -0.000000119 6 7 0.000000001 -0.000000064 -0.000000812 7 7 -0.000000417 0.000000049 -0.000000551 8 7 0.000000538 -0.000000062 0.000000300 9 7 0.000003253 -0.000000801 -0.000002143 10 6 -0.000000215 -0.000000002 -0.000001112 11 6 -0.000000358 0.000000103 0.000000077 12 6 -0.000000042 0.000000010 0.000000348 13 6 -0.000000608 0.000000143 0.000000231 14 6 -0.000000564 0.000000155 0.000000827 15 6 -0.000001097 0.000000288 0.000000700 16 6 0.000000144 0.000000049 0.000000878 17 6 0.000001300 -0.000000152 0.000001191 18 6 0.000001159 -0.000000156 0.000000469 19 6 0.000002922 -0.000000709 -0.000001670 20 6 0.000001624 -0.000000315 -0.000000085 21 6 0.000002313 -0.000000423 0.000000105 22 6 0.000002756 -0.000000562 -0.000000450 23 6 0.000002481 -0.000000573 -0.000001143 24 6 0.000001768 -0.000000453 -0.000001288 25 6 0.000001366 -0.000000329 -0.000000783 26 6 -0.000001361 0.000000250 0.000000212 27 6 -0.000001782 0.000000293 -0.000000406 28 6 -0.000002443 0.000000423 -0.000000423 29 6 -0.000002712 0.000000528 0.000000167 30 6 -0.000002250 0.000000488 0.000000773 31 6 -0.000001578 0.000000376 0.000000737 32 1 -0.000000136 -0.000000128 -0.000001602 33 1 -0.000000660 0.000000172 0.000000542 34 1 -0.000000134 0.000000001 -0.000000444 35 1 -0.000000653 0.000000246 0.000001313 36 1 0.000001803 -0.000000198 0.000001477 37 1 0.000002540 -0.000000416 0.000000602 38 1 0.000003292 -0.000000643 -0.000000336 39 1 0.000001548 -0.000000455 -0.000001835 40 1 0.000000799 -0.000000227 -0.000000894 41 1 -0.000001598 0.000000211 -0.000000858 42 1 -0.000003206 0.000000610 0.000000148 43 1 -0.000002402 0.000000557 0.000001234 44 1 -0.000000026 0.000000096 0.000000895 45 1 0.000000468 -0.000000070 0.000000224 46 1 -0.000001016 0.000000206 0.000000191 47 1 -0.000001052 0.000000296 0.000001122 48 1 -0.000001642 0.000000370 0.000000706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003292 RMS 0.000001127 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000082 RMS 0.000000017 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 --- 0.00169 0.00219 0.00291 0.00308 0.00604 Eigenvalues --- 0.00689 0.00769 0.00903 0.01349 0.01444 Eigenvalues --- 0.01497 0.01557 0.01681 0.01721 0.01801 Eigenvalues --- 0.01813 0.01949 0.01986 0.02208 0.02268 Eigenvalues --- 0.02273 0.02342 0.02370 0.02483 0.02523 Eigenvalues --- 0.02607 0.02660 0.02792 0.02826 0.03294 Eigenvalues --- 0.03641 0.03841 0.03875 0.04216 0.04237 Eigenvalues --- 0.04384 0.04540 0.04648 0.04799 0.05103 Eigenvalues --- 0.05589 0.05700 0.06271 0.06685 0.07129 Eigenvalues --- 0.07750 0.07951 0.08118 0.08289 0.09358 Eigenvalues --- 0.10155 0.10765 0.10789 0.11220 0.11439 Eigenvalues --- 0.11488 0.11758 0.11766 0.11937 0.12224 Eigenvalues --- 0.12660 0.13258 0.14611 0.15330 0.15508 Eigenvalues --- 0.16276 0.17147 0.17257 0.17689 0.18120 Eigenvalues --- 0.18295 0.18740 0.19169 0.19321 0.19582 Eigenvalues --- 0.19640 0.20238 0.20824 0.21434 0.21736 Eigenvalues --- 0.22424 0.22686 0.23235 0.23258 0.24224 Eigenvalues --- 0.26383 0.27231 0.28133 0.28431 0.29707 Eigenvalues --- 0.30190 0.31037 0.31488 0.33314 0.34089 Eigenvalues --- 0.34380 0.34728 0.34763 0.34825 0.34958 Eigenvalues --- 0.35004 0.35200 0.35274 0.36083 0.36276 Eigenvalues --- 0.36333 0.36652 0.36679 0.36860 0.37064 Eigenvalues --- 0.37078 0.37162 0.37603 0.37891 0.38438 Eigenvalues --- 0.38676 0.40637 0.41174 0.41505 0.41605 Eigenvalues --- 0.43245 0.43965 0.44850 0.46351 0.46987 Eigenvalues --- 0.47273 0.47819 0.48115 0.48240 0.48673 Eigenvalues --- 0.48906 0.51858 0.52537 0.52676 0.53624 Eigenvalues --- 0.57008 0.60612 1.20321 Angle between quadratic step and forces= 76.92 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000255 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 3.29343 -0.00000 0.00000 -0.00000 -0.00000 3.29343 R2 3.23630 0.00000 0.00000 -0.00000 -0.00000 3.23630 R3 2.57181 0.00000 0.00000 0.00000 0.00000 2.57181 R4 2.54646 0.00000 0.00000 0.00000 0.00000 2.54646 R5 2.66427 -0.00000 0.00000 -0.00000 -0.00000 2.66427 R6 1.84036 -0.00000 0.00000 -0.00000 -0.00000 1.84036 R7 2.56758 -0.00000 0.00000 -0.00000 -0.00000 2.56758 R8 2.55043 0.00000 0.00000 0.00000 0.00000 2.55043 R9 2.73185 0.00000 0.00000 0.00000 0.00000 2.73185 R10 2.50712 0.00000 0.00000 0.00000 0.00000 2.50712 R11 2.56879 -0.00000 0.00000 -0.00000 -0.00000 2.56879 R12 2.49973 0.00000 0.00000 0.00000 0.00000 2.49973 R13 2.47006 0.00000 0.00000 0.00000 0.00000 2.47006 R14 2.60583 0.00000 0.00000 0.00000 0.00000 2.60583 R15 2.20941 -0.00000 0.00000 -0.00000 -0.00000 2.20941 R16 2.04362 -0.00000 0.00000 -0.00000 -0.00000 2.04362 R17 2.04442 0.00000 0.00000 0.00000 0.00000 2.04442 R18 2.93204 0.00000 0.00000 -0.00000 -0.00000 2.93204 R19 2.06360 -0.00000 0.00000 0.00000 0.00000 2.06360 R20 2.06472 0.00000 0.00000 -0.00000 -0.00000 2.06472 R21 2.95525 -0.00000 0.00000 -0.00000 -0.00000 2.95525 R22 2.87129 0.00000 0.00000 0.00000 0.00000 2.87129 R23 2.88752 -0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83504 0.00000 0.00000 0.00000 0.00000 2.83504 R25 2.06842 -0.00000 0.00000 -0.00000 -0.00000 2.06842 R26 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R27 2.06415 0.00000 0.00000 0.00000 0.00000 2.06415 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59904 0.00000 0.00000 0.00000 0.00000 2.59904 R30 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R31 2.76600 0.00000 0.00000 0.00000 0.00000 2.76600 R32 2.69082 0.00000 0.00000 0.00000 0.00000 2.69082 R33 2.65355 0.00000 0.00000 0.00000 0.00000 2.65355 R34 2.65227 0.00000 0.00000 0.00000 0.00000 2.65227 R35 2.61434 0.00000 0.00000 0.00000 0.00000 2.61434 R36 2.05129 0.00000 0.00000 0.00000 0.00000 2.05129 R37 2.65405 0.00000 0.00000 0.00000 0.00000 2.65405 R38 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R39 2.65152 0.00000 0.00000 -0.00000 -0.00000 2.65152 R40 2.61708 0.00000 0.00000 0.00000 0.00000 2.61708 R41 2.05002 -0.00000 0.00000 -0.00000 -0.00000 2.05002 R42 2.04949 0.00000 0.00000 0.00000 0.00000 2.04949 R43 2.63747 0.00000 0.00000 0.00000 0.00000 2.63747 R44 2.63638 0.00000 0.00000 0.00000 0.00000 2.63638 R45 2.62044 0.00000 0.00000 0.00000 0.00000 2.62044 R46 2.04571 0.00000 0.00000 0.00000 0.00000 2.04571 R47 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R48 2.62837 -0.00000 0.00000 -0.00000 -0.00000 2.62837 R49 2.04796 -0.00000 0.00000 -0.00000 -0.00000 2.04796 R50 2.61740 -0.00000 0.00000 -0.00000 -0.00000 2.61740 R51 2.04843 -0.00000 0.00000 -0.00000 -0.00000 2.04843 A1 1.55976 0.00000 0.00000 0.00000 0.00000 1.55976 A2 1.85545 -0.00000 0.00000 -0.00000 -0.00000 1.85545 A3 1.91534 -0.00000 0.00000 -0.00000 -0.00000 1.91534 A4 2.12237 -0.00000 0.00000 -0.00000 -0.00000 2.12237 A5 2.23922 0.00000 0.00000 0.00000 0.00000 2.23922 A6 1.77466 0.00000 0.00000 0.00000 0.00000 1.77466 A7 1.77889 -0.00000 0.00000 -0.00000 -0.00000 1.77889 A8 1.95430 -0.00000 0.00000 -0.00000 -0.00000 1.95430 A9 2.02333 0.00000 0.00000 0.00000 0.00000 2.02333 A10 2.11342 -0.00000 0.00000 -0.00000 -0.00000 2.11342 A11 2.14639 -0.00000 0.00000 -0.00000 -0.00000 2.14639 A12 1.93249 0.00000 0.00000 0.00000 0.00000 1.93249 A13 2.13570 -0.00000 0.00000 -0.00000 -0.00000 2.13570 A14 2.21485 -0.00000 0.00000 -0.00000 -0.00000 2.21485 A15 1.96968 -0.00000 0.00000 -0.00000 -0.00000 1.96968 A16 1.87661 0.00000 0.00000 0.00000 0.00000 1.87661 A17 1.88667 0.00000 0.00000 -0.00000 -0.00000 1.88667 A18 1.93263 0.00000 0.00000 0.00000 0.00000 1.93263 A19 1.90470 -0.00000 0.00000 0.00000 0.00000 1.90470 A20 1.89148 -0.00000 0.00000 -0.00000 -0.00000 1.89148 A21 1.91701 0.00000 0.00000 0.00000 0.00000 1.91701 A22 1.92626 -0.00000 0.00000 -0.00000 -0.00000 1.92626 A23 1.86455 -0.00000 0.00000 -0.00000 -0.00000 1.86455 A24 1.90215 -0.00000 0.00000 0.00000 0.00000 1.90215 A25 1.92735 0.00000 0.00000 -0.00000 -0.00000 1.92735 A26 1.92648 0.00000 0.00000 0.00000 0.00000 1.92648 A27 1.94031 -0.00000 0.00000 -0.00000 -0.00000 1.94031 A28 1.92533 -0.00000 0.00000 0.00000 0.00000 1.92533 A29 1.87957 0.00000 0.00000 0.00000 0.00000 1.87957 A30 1.92365 0.00000 0.00000 0.00000 0.00000 1.92365 A31 1.90487 -0.00000 0.00000 -0.00000 -0.00000 1.90487 A32 1.88875 0.00000 0.00000 0.00000 0.00000 1.88875 A33 1.92521 -0.00000 0.00000 -0.00000 -0.00000 1.92521 A34 1.93271 0.00000 0.00000 0.00000 0.00000 1.93271 A35 1.93130 0.00000 0.00000 0.00000 0.00000 1.93130 A36 1.89386 -0.00000 0.00000 0.00000 0.00000 1.89386 A37 1.89067 0.00000 0.00000 0.00000 0.00000 1.89067 A38 1.88891 -0.00000 0.00000 -0.00000 -0.00000 1.88891 A39 1.98721 0.00000 0.00000 0.00000 0.00000 1.98721 A40 2.14041 -0.00000 0.00000 -0.00000 -0.00000 2.14041 A41 2.15556 -0.00000 0.00000 0.00000 0.00000 2.15556 A42 1.93217 -0.00000 0.00000 -0.00000 -0.00000 1.93217 A43 2.10206 -0.00000 0.00000 -0.00000 -0.00000 2.10206 A44 2.24882 0.00000 0.00000 0.00000 0.00000 2.24882 A45 1.99131 -0.00000 0.00000 -0.00000 -0.00000 1.99131 A46 2.08862 -0.00000 0.00000 -0.00000 -0.00000 2.08862 A47 2.20323 0.00000 0.00000 0.00000 0.00000 2.20323 A48 2.11570 0.00000 0.00000 0.00000 0.00000 2.11570 A49 2.09698 -0.00000 0.00000 0.00000 0.00000 2.09698 A50 2.07051 -0.00000 0.00000 -0.00000 -0.00000 2.07051 A51 2.11133 -0.00000 0.00000 -0.00000 -0.00000 2.11133 A52 2.09679 -0.00000 0.00000 -0.00000 -0.00000 2.09679 A53 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A54 2.09245 0.00000 0.00000 0.00000 0.00000 2.09245 A55 2.10046 -0.00000 0.00000 -0.00000 -0.00000 2.10046 A56 2.09027 -0.00000 0.00000 0.00000 0.00000 2.09027 A57 2.09630 0.00000 0.00000 0.00000 0.00000 2.09630 A58 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A59 2.08865 -0.00000 0.00000 -0.00000 -0.00000 2.08865 A60 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A61 2.09015 -0.00000 0.00000 0.00000 0.00000 2.09015 A62 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A63 2.11057 -0.00000 0.00000 0.00000 0.00000 2.11057 A64 2.08041 -0.00000 0.00000 0.00000 0.00000 2.08041 A65 2.09218 0.00000 0.00000 -0.00000 -0.00000 2.09218 A66 2.10559 -0.00000 0.00000 -0.00000 -0.00000 2.10559 A67 2.13537 0.00000 0.00000 0.00000 0.00000 2.13537 A68 2.04196 -0.00000 0.00000 -0.00000 -0.00000 2.04196 A69 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A70 2.08961 -0.00000 0.00000 -0.00000 -0.00000 2.08961 A71 2.10131 -0.00000 0.00000 -0.00000 -0.00000 2.10131 A72 2.06948 0.00000 0.00000 0.00000 0.00000 2.06948 A73 2.07477 0.00000 0.00000 -0.00000 -0.00000 2.07477 A74 2.13894 -0.00000 0.00000 -0.00000 -0.00000 2.13894 A75 2.06212 0.00000 0.00000 -0.00000 -0.00000 2.06212 A76 2.10062 -0.00000 0.00000 0.00000 0.00000 2.10062 A77 2.12043 -0.00000 0.00000 0.00000 0.00000 2.12043 A78 2.07978 0.00000 0.00000 0.00000 0.00000 2.07978 A79 2.12032 -0.00000 0.00000 -0.00000 -0.00000 2.12032 A80 2.08308 -0.00000 0.00000 -0.00000 -0.00000 2.08308 A81 2.07722 0.00000 0.00000 0.00000 0.00000 2.07722 A82 2.05439 -0.00000 0.00000 -0.00000 -0.00000 2.05439 A83 2.15128 0.00000 0.00000 0.00000 0.00000 2.15128 A84 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 A85 3.14204 0.00000 0.00000 -0.00000 -0.00000 3.14204 D1 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D2 3.13713 -0.00000 0.00000 -0.00000 -0.00000 3.13713 D3 0.00461 0.00000 0.00000 0.00000 0.00000 0.00461 D4 -3.12120 0.00000 0.00000 -0.00000 -0.00000 -3.12120 D5 1.22419 -0.00000 0.00000 -0.00000 -0.00000 1.22419 D6 -0.87347 0.00000 0.00000 -0.00000 -0.00000 -0.87347 D7 -2.96830 0.00000 0.00000 -0.00000 -0.00000 -2.96830 D8 0.01029 -0.00000 0.00000 -0.00000 -0.00000 0.01029 D9 3.04138 -0.00000 0.00000 -0.00000 -0.00000 3.04138 D10 -0.01273 0.00000 0.00000 0.00000 0.00000 -0.01273 D11 -3.13694 0.00000 0.00000 -0.00000 -0.00000 -3.13694 D12 -3.03435 0.00000 0.00000 0.00000 0.00000 -3.03435 D13 0.12462 -0.00000 0.00000 -0.00000 -0.00000 0.12462 D14 -1.34878 0.00000 0.00000 -0.00000 -0.00000 -1.34878 D15 2.79803 -0.00000 0.00000 -0.00000 -0.00000 2.79803 D16 0.75942 -0.00000 0.00000 -0.00000 -0.00000 0.75942 D17 1.66016 0.00000 0.00000 -0.00000 -0.00000 1.66016 D18 -0.47621 -0.00000 0.00000 -0.00000 -0.00000 -0.47621 D19 -2.51482 0.00000 0.00000 -0.00000 -0.00000 -2.51482 D20 -0.00504 0.00000 0.00000 0.00000 0.00000 -0.00504 D21 3.12658 0.00000 0.00000 0.00000 0.00000 3.12658 D22 -0.00218 -0.00000 0.00000 -0.00000 -0.00000 -0.00218 D23 -3.13359 0.00000 0.00000 0.00000 0.00000 -3.13359 D24 0.00880 -0.00000 0.00000 -0.00000 -0.00000 0.00880 D25 3.13203 0.00000 0.00000 0.00000 0.00000 3.13203 D26 -0.00480 0.00000 0.00000 0.00000 0.00000 -0.00480 D27 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D28 0.00854 0.00000 0.00000 0.00000 0.00000 0.00854 D29 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D30 1.22226 0.00000 0.00000 -0.00000 -0.00000 1.22226 D31 -2.94869 -0.00000 0.00000 -0.00000 -0.00000 -2.94869 D32 -0.82972 0.00000 0.00000 -0.00000 -0.00000 -0.82972 D33 -2.95627 0.00000 0.00000 -0.00000 -0.00000 -2.95627 D34 -0.84403 -0.00000 0.00000 -0.00000 -0.00000 -0.84403 D35 1.27494 0.00000 0.00000 -0.00000 -0.00000 1.27494 D36 -0.87563 0.00000 0.00000 -0.00000 -0.00000 -0.87563 D37 1.23661 -0.00000 0.00000 -0.00000 -0.00000 1.23661 D38 -2.92761 0.00000 0.00000 -0.00000 -0.00000 -2.92761 D39 -0.99320 0.00000 0.00000 0.00000 0.00000 -0.99320 D40 1.14629 0.00000 0.00000 0.00000 0.00000 1.14629 D41 -3.07910 0.00000 0.00000 0.00000 0.00000 -3.07910 D42 -3.09977 0.00000 0.00000 0.00000 0.00000 -3.09977 D43 -0.96028 0.00000 0.00000 0.00000 0.00000 -0.96028 D44 1.09752 0.00000 0.00000 0.00000 0.00000 1.09752 D45 1.06392 -0.00000 0.00000 -0.00000 -0.00000 1.06392 D46 -3.07977 -0.00000 0.00000 -0.00000 -0.00000 -3.07977 D47 -1.02197 -0.00000 0.00000 0.00000 0.00000 -1.02197 D48 0.01836 -0.00000 0.00000 -0.00000 -0.00000 0.01836 D49 -3.09781 -0.00000 0.00000 -0.00000 -0.00000 -3.09781 D50 2.10238 -0.00000 0.00000 -0.00000 -0.00000 2.10238 D51 -1.01379 -0.00000 0.00000 -0.00000 -0.00000 -1.01379 D52 -2.07633 0.00000 0.00000 -0.00000 -0.00000 -2.07633 D53 1.09069 0.00000 0.00000 -0.00000 -0.00000 1.09069 D54 1.02127 -0.00000 0.00000 -0.00000 -0.00000 1.02127 D55 3.11804 -0.00000 0.00000 -0.00000 -0.00000 3.11804 D56 -1.07059 -0.00000 0.00000 -0.00000 -0.00000 -1.07059 D57 -1.11919 0.00000 0.00000 -0.00000 -0.00000 -1.11919 D58 0.97758 0.00000 0.00000 -0.00000 -0.00000 0.97758 D59 3.07213 0.00000 0.00000 -0.00000 -0.00000 3.07213 D60 3.09202 -0.00000 0.00000 -0.00000 -0.00000 3.09202 D61 -1.09440 -0.00000 0.00000 -0.00000 -0.00000 -1.09441 D62 1.00015 -0.00000 0.00000 -0.00000 -0.00000 1.00015 D63 2.27976 0.00000 0.00000 0.00000 0.00000 2.27976 D64 -0.86683 0.00000 0.00000 0.00000 0.00000 -0.86683 D65 -1.85419 -0.00000 0.00000 0.00000 0.00000 -1.85419 D66 1.28241 -0.00000 0.00000 0.00000 0.00000 1.28241 D67 0.22762 0.00000 0.00000 0.00000 0.00000 0.22762 D68 -2.91896 0.00000 0.00000 0.00000 0.00000 -2.91896 D69 -0.00835 -0.00000 0.00000 -0.00000 -0.00000 -0.00835 D70 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D71 3.11576 0.00000 0.00000 0.00000 0.00000 3.11576 D72 -0.01792 0.00000 0.00000 0.00000 0.00000 -0.01792 D73 3.00566 0.00000 0.00000 0.00000 0.00000 3.00566 D74 -0.13636 0.00000 0.00000 0.00000 0.00000 -0.13636 D75 -0.14424 0.00000 0.00000 0.00000 0.00000 -0.14424 D76 2.99693 0.00000 0.00000 0.00000 0.00000 2.99693 D77 3.13683 0.00000 0.00000 0.00000 0.00000 3.13683 D78 -0.01617 0.00000 0.00000 0.00000 0.00000 -0.01617 D79 -0.00435 -0.00000 0.00000 0.00000 0.00000 -0.00435 D80 3.12584 -0.00000 0.00000 0.00000 0.00000 3.12584 D81 -3.13824 -0.00000 0.00000 -0.00000 -0.00000 -3.13824 D82 -0.00274 -0.00000 0.00000 -0.00000 -0.00000 -0.00274 D83 0.00294 -0.00000 0.00000 -0.00000 -0.00000 0.00294 D84 3.13845 0.00000 0.00000 0.00000 0.00000 3.13845 D85 0.00278 0.00000 0.00000 0.00000 0.00000 0.00278 D86 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D87 -3.12754 0.00000 0.00000 -0.00000 -0.00000 -3.12754 D88 0.00874 -0.00000 0.00000 -0.00000 -0.00000 0.00874 D89 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D90 0.00025 -0.00000 0.00000 -0.00000 -0.00000 0.00025 D91 0.00385 -0.00000 0.00000 -0.00000 -0.00000 0.00385 D92 -3.13606 0.00000 0.00000 -0.00000 -0.00000 -3.13606 D93 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D94 0.00192 -0.00000 0.00000 0.00000 0.00000 0.00192 D95 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D96 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D97 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D98 -3.13546 -0.00000 0.00000 -0.00000 -0.00000 -3.13546 D99 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D100 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D101 -3.12359 0.00000 0.00000 0.00000 0.00000 -3.12359 D102 0.01418 -0.00000 0.00000 0.00000 0.00000 0.01418 D103 -0.00610 0.00000 0.00000 -0.00000 -0.00000 -0.00610 D104 3.13166 -0.00000 0.00000 -0.00000 -0.00000 3.13166 D105 0.00815 -0.00000 0.00000 -0.00000 -0.00000 0.00815 D106 3.12315 -0.00000 0.00000 -0.00000 -0.00000 3.12315 D107 -3.10889 -0.00000 0.00000 0.00000 0.00000 -3.10889 D108 0.00611 -0.00000 0.00000 0.00000 0.00000 0.00611 D109 -3.14095 -0.00000 0.00000 -0.00000 -0.00000 -3.14095 D110 0.00122 -0.00000 0.00000 0.00000 0.00000 0.00122 D111 0.00450 0.00000 0.00000 0.00000 0.00000 0.00450 D112 -3.13652 0.00000 0.00000 0.00000 0.00000 -3.13652 D113 -3.13699 0.00000 0.00000 0.00000 0.00000 -3.13699 D114 -0.00044 0.00000 0.00000 -0.00000 -0.00000 -0.00044 D115 0.00402 0.00000 0.00000 0.00000 0.00000 0.00402 D116 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D117 -0.00409 0.00000 0.00000 -0.00000 -0.00000 -0.00409 D118 3.13194 0.00000 0.00000 -0.00000 -0.00000 3.13194 D119 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D120 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00455 D121 3.11434 0.00000 0.00000 -0.00000 -0.00000 3.11434 D122 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D123 -0.02181 0.00000 0.00000 -0.00000 -0.00000 -0.02181 D124 -3.13714 -0.00000 0.00000 0.00000 0.00000 -3.13714 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.080746D-13 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7428 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7126 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3609 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3475 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4099 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9739 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3587 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3496 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4456 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3267 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3593 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3228 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3071 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3789 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1692 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0814 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0819 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5516 -DE/DX = 0.0 ! ! R19 R(12,44) 1.092 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0926 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5639 -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) 1.5002 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0946 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0925 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0923 -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) 1.4637 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4239 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4042 -DE/DX = 0.0 ! ! R34 R(20,25) 1.4035 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3835 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0855 -DE/DX = 0.0 ! ! R37 R(22,23) 1.4045 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0847 -DE/DX = 0.0 ! ! R39 R(23,24) 1.4031 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3849 -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) 1.3951 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3867 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0825 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3867 -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) 1.084 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.3675 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.3095 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.741 -DE/DX = 0.0 ! ! A4 A(6,5,12) 121.6031 -DE/DX = 0.0 ! ! A5 A(11,5,12) 128.2981 -DE/DX = 0.0 ! ! A6 A(5,6,10) 101.6804 -DE/DX = 0.0 ! ! A7 A(10,7,11) 101.9227 -DE/DX = 0.0 ! ! A8 A(16,8,18) 111.973 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.928 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.0901 -DE/DX = 0.0 ! ! A11 A(7,10,32) 122.9793 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.7234 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.3665 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.9016 -DE/DX = 0.0 ! ! A15 A(5,12,13) 112.8543 -DE/DX = 0.0 ! ! A16 A(5,12,44) 107.5216 -DE/DX = 0.0 ! ! A17 A(5,12,45) 108.098 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.7316 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.1314 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.3735 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.8363 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.3667 -DE/DX = 0.0 ! ! A23 A(4,13,26) 106.8307 -DE/DX = 0.0 ! ! A24 A(12,13,14) 108.9852 -DE/DX = 0.0 ! ! A25 A(12,13,26) 110.4288 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.3792 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.1713 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.3131 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.6912 -DE/DX = 0.0 ! ! A30 A(15,14,16) 110.2172 -DE/DX = 0.0 ! ! A31 A(15,14,35) 109.1411 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.2173 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.3062 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.7363 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.6553 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.5101 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.3273 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.2267 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.8585 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.6364 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.5045 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.7052 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.4393 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.8481 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.0937 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.6692 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.2356 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.2206 -DE/DX = 0.0 ! ! A49 A(18,20,25) 120.1481 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.6313 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.9705 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.1369 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.8894 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.8884 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.3473 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.7636 -DE/DX = 0.0 ! ! A57 A(19,23,22) 120.1093 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.2198 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.6709 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.9115 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.7568 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.3316 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.927 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.1989 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.8732 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.6414 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.3476 -DE/DX = 0.0 ! ! A68 A(27,26,31) 116.9958 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.8778 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.7258 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.396 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.5724 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.8755 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.5521 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.151 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.3566 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.4917 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.1625 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.4852 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.3515 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.0161 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.7078 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.2594 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9616 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0256 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.0054 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 179.7445 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.2639 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.8316 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 70.1409 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -50.0463 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -170.0713 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.5897 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 174.2583 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.7292 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.7333 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -173.8556 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 7.1404 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -77.2795 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 160.3152 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 43.5118 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 95.1202 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -27.2851 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -144.0885 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.2889 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.1397 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.1247 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.5414 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.5043 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.4524 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.2747 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) 179.9887 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.4892 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) -179.9314 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 70.0303 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) -168.9474 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -47.5397 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) -169.3816 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -48.3593 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 73.0484 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -50.17 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 70.8523 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) -167.7399 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -56.9064 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 65.6777 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -176.4193 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) -177.6039 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -55.0198 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 62.8832 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 60.9582 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -176.4577 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -58.5547 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) 1.0519 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -177.4913 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 120.4574 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -58.0858 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -118.965 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 62.4918 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 58.5146 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 178.6503 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -61.3406 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.1248 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 56.0109 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 176.02 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 177.1595 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -62.7048 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 57.3043 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 130.6207 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -49.6654 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -106.2373 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 73.4766 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 13.0419 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -167.2443 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.4785 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) 179.9745 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 178.5202 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.0268 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 172.2115 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -7.8126 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -8.2644 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 171.7115 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.7271 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -0.9264 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.2492 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 179.0973 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.808 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) -0.1567 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.1685 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.8198 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.1594 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8552 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -179.1951 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.5006 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.918 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0142 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.2205 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.6833 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) -179.9972 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.1102 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.0936 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) -179.9861 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) 0.0005 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.6485 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.8924 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2434 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -178.9685 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.8124 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) -0.3498 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.4311 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) 0.4671 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 178.9435 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -178.1262 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.3502 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) -179.963 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) 0.0701 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.2576 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.7092 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.7362 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) -0.0255 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.2306 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.9413 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) -0.2345 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) 179.4468 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9418 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) -0.2605 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 178.4384 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) -0.0567 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -1.2497 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) -179.7448 -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 0.419305D+01 0.106577D+02 0.355501D+02 x -0.409378D+01 -0.104053D+02 -0.347085D+02 y 0.307754D+00 0.782232D+00 0.260925D+01 z -0.853186D+00 -0.216858D+01 -0.723361D+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 0.368455D+03 0.545994D+02 0.607500D+02 aniso 0.288225D+03 0.427105D+02 0.475219D+02 xx 0.401030D+03 0.594265D+02 0.661210D+02 yx -0.851644D+02 -0.126201D+02 -0.140417D+02 yy 0.275687D+03 0.408526D+02 0.454547D+02 zx 0.368513D+02 0.546080D+01 0.607596D+01 zy -0.111513D+03 -0.165245D+02 -0.183860D+02 zz 0.428647D+03 0.635190D+02 0.706744D+02 ---------------------------------------------------------------------- Dipole orientation: 16 -12.65047965 -15.88395461 3.86733093 9 -5.00747986 -20.80289054 3.68690416 9 2.10043102 -17.83737461 -3.08784801 8 -6.83637030 -16.40695847 -2.74657493 7 -7.43706512 -22.04372068 -2.35048257 7 -7.61777605 -21.80132358 -4.90019987 7 -5.23536162 -25.22941184 -3.85686025 7 -11.40729067 -14.59908718 -0.64180472 7 -20.47707182 -9.52947796 -10.64644485 6 -6.27093558 -23.76165564 -5.69315097 6 -6.00437882 -24.07446126 -1.77759182 6 -8.44828718 -20.15317304 -0.65747470 6 -6.74684722 -17.77338396 -0.46114565 6 -7.69596306 -16.09505811 1.77847665 6 -6.15138222 -13.66435782 1.98760390 6 -10.44528417 -15.48396262 1.45407818 6 -14.96305245 -14.78610359 1.88734343 6 -13.97452258 -14.19864779 -0.44347966 6 -19.37085569 -10.32700813 -8.90813494 6 -15.37788606 -13.21152706 -2.61302409 6 -18.02738771 -13.06729165 -2.58713794 6 -19.34340411 -12.12272767 -4.63913582 6 -18.02511055 -11.29769656 -6.78981668 6 -15.37783409 -11.43866391 -6.84095761 6 -14.08116304 -12.38492796 -4.77399738 6 -4.00762629 -18.53077483 -0.05210065 6 -2.14345403 -17.81529661 -1.77523067 6 0.34067087 -18.55717227 -1.39385627 6 1.07930693 -20.00886320 0.65881619 6 -0.76204215 -20.74478935 2.38397502 6 -3.24153864 -20.00045521 1.99818440 1 -6.04576108 -24.15015669 -7.68682875 1 -5.61512573 -24.63032316 0.15092389 1 -8.52140850 -15.67348503 -2.84452719 1 -7.47787514 -17.18918040 3.52022294 1 -16.88834416 -14.60887320 2.54355973 1 -19.07837087 -13.71952974 -0.95073131 1 -21.39045641 -12.02409521 -4.60034414 1 -14.35688534 -10.80173716 -8.50064577 1 -12.03436678 -12.48332450 -4.81056703 1 -2.64848693 -16.68887614 -3.40650344 1 3.04024706 -20.55235904 0.89007556 1 -0.30105567 -21.89420815 4.01566066 1 -8.68354425 -21.03757705 1.19210455 1 -10.31060367 -19.59787369 -1.35495899 1 -6.26711483 -12.58842823 0.22940574 1 -6.85403665 -12.48208352 3.52683523 1 -4.16488138 -14.09293185 2.35724105 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.419305D+01 0.106577D+02 0.355501D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.419305D+01 0.106577D+02 0.355501D+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 0.368455D+03 0.545994D+02 0.607500D+02 aniso 0.288225D+03 0.427105D+02 0.475219D+02 xx 0.422803D+03 0.626530D+02 0.697108D+02 yx -0.789768D+02 -0.117031D+02 -0.130215D+02 yy 0.250885D+03 0.371774D+02 0.413654D+02 zx 0.514993D+02 0.763141D+01 0.849109D+01 zy -0.917336D+02 -0.135935D+02 -0.151248D+02 zz 0.431676D+03 0.639678D+02 0.711738D+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,-2.8896739344,8.11940687 18,6.7363680562\F,-1.8004030571,10.9445580189,2.9980973994\F,2.3885063 197,9.343131961,-0.0599050892\O,1.1836786528,8.3212438234,4.4649802782 \N,1.0905427463,11.2871950198,4.9516088971\N,2.3803276933,11.054774214 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,10.9971131243,0.9427328673\C,-0.7588808822,10.5118817224,2.2363924089 \H,4.0670356741,12.2334602205,4.889197319\H,0.0801874261,12.8043998899 ,3.8414295421\H,1.0257469008,7.8779458607,5.3176126403\H,-2.1000023857 ,8.9565118196,4.1520168213\H,-2.7122755042,7.2627384959,9.0188695754\H ,-1.1759745785,6.5895029072,10.4920505293\H,0.4017424347,5.4817331257, 12.013709072\H,3.1523141991,4.9079175919,8.7523112608\H,1.5544022934,6 .0102929648,7.2203675276\H,1.9943630409,8.5760841694,2.3833222383\H,0. 5222830757,10.9575222263,-0.8683340364\H,-1.4179563564,11.6805358466,0 .5735159143\H,-0.9086005692,10.8554675986,5.1750747379\H,0.1829261292, 9.9468260667,6.2340307861\H,-0.4115327673,6.4431320154,3.7021262138\H, -2.1830839807,6.4966863372,3.6461776556\H,-1.2321339733,7.3846003727,2 .4453292289\\Version=ES64L-G16RevA.03\HF=-1795.2869232\RMSD=7.505e-09\ RMSF=1.127e-06\ZeroPoint=0.3579903\Thermal=0.3844867\Dipole=-4.0937777 ,0.3077538,-0.8531857\DipoleDeriv=-0.2871167,0.0446992,0.2658365,0.268 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Job cpu time: 0 days 5 hours 0 minutes 25.2 seconds. Elapsed time: 0 days 1 hours 15 minutes 15.2 seconds. File lengths (MBytes): RWF= 1790 Int= 0 D2E= 0 Chk= 42 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 11 18:02:40 2024.