Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_M06L_opt_n-hexane.com Output=Isavuconazole_GALJUC_2113413_M06L_opt_n-hexane.log Initial command: /opt/g16/l1.exe "/tmp/Gau-22561.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= 22563. 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=n-hexane) ---------------------------------------------------------------------- 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=142,74=-53,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=142/2; 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=142,74=-53,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=142/2; 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 : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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 = 0.00496 SCF Done: E(RM06L) = -1795.27796272 A.U. after 15 cycles NFock= 15 Conv=0.96D-08 -V/T= 2.0065 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.59725 -24.54801 -24.53358 -18.99522 -14.27940 Alpha occ. eigenvalues -- -14.21760 -14.21255 -14.19316 -14.18124 -10.16199 Alpha occ. eigenvalues -- -10.15748 -10.15586 -10.15248 -10.12709 -10.12648 Alpha occ. eigenvalues -- -10.12054 -10.11696 -10.11503 -10.10739 -10.10610 Alpha occ. eigenvalues -- -10.10455 -10.10391 -10.09790 -10.09736 -10.09602 Alpha occ. eigenvalues -- -10.09246 -10.09115 -10.08816 -10.08786 -10.08237 Alpha occ. eigenvalues -- -10.07041 -7.95143 -5.86287 -5.85874 -5.85481 Alpha occ. eigenvalues -- -1.21803 -1.20844 -1.04268 -1.01785 -0.95612 Alpha occ. eigenvalues -- -0.87361 -0.87031 -0.84957 -0.84724 -0.81257 Alpha occ. eigenvalues -- -0.79836 -0.78955 -0.77322 -0.75073 -0.73975 Alpha occ. eigenvalues -- -0.72974 -0.71075 -0.70526 -0.64619 -0.63602 Alpha occ. eigenvalues -- -0.61916 -0.60337 -0.59995 -0.58602 -0.57624 Alpha occ. eigenvalues -- -0.56566 -0.56079 -0.53460 -0.53069 -0.51419 Alpha occ. eigenvalues -- -0.50584 -0.50492 -0.49510 -0.48215 -0.47096 Alpha occ. eigenvalues -- -0.46051 -0.45164 -0.44462 -0.44135 -0.43315 Alpha occ. eigenvalues -- -0.43121 -0.42349 -0.42016 -0.41471 -0.40880 Alpha occ. eigenvalues -- -0.40841 -0.40566 -0.40141 -0.39682 -0.39390 Alpha occ. eigenvalues -- -0.38406 -0.38061 -0.37769 -0.37033 -0.35905 Alpha occ. eigenvalues -- -0.35574 -0.35335 -0.34730 -0.34249 -0.33746 Alpha occ. eigenvalues -- -0.32996 -0.32747 -0.32520 -0.31791 -0.31554 Alpha occ. eigenvalues -- -0.30484 -0.29826 -0.29029 -0.27550 -0.27066 Alpha occ. eigenvalues -- -0.26560 -0.25937 -0.25748 -0.24964 -0.24418 Alpha occ. eigenvalues -- -0.23590 -0.22593 -0.22011 Alpha virt. eigenvalues -- -0.09398 -0.06741 -0.05199 -0.04758 -0.03136 Alpha virt. eigenvalues -- -0.02217 -0.01961 -0.00165 0.00539 0.02604 Alpha virt. eigenvalues -- 0.05158 0.06044 0.07164 0.07802 0.08443 Alpha virt. eigenvalues -- 0.09475 0.09802 0.10546 0.11080 0.11273 Alpha virt. eigenvalues -- 0.12176 0.12386 0.12630 0.13517 0.14198 Alpha virt. eigenvalues -- 0.14355 0.14539 0.14892 0.15581 0.15894 Alpha virt. eigenvalues -- 0.16406 0.16707 0.16968 0.18131 0.19032 Alpha virt. eigenvalues -- 0.19879 0.20235 0.20568 0.21046 0.21545 Alpha virt. eigenvalues -- 0.22834 0.23414 0.23985 0.24409 0.25263 Alpha virt. eigenvalues -- 0.26355 0.27933 0.28161 0.29236 0.29740 Alpha virt. eigenvalues -- 0.30828 0.31220 0.32116 0.32916 0.34189 Alpha virt. eigenvalues -- 0.35464 0.36390 0.37323 0.37869 0.39121 Alpha virt. eigenvalues -- 0.40413 0.41232 0.42762 0.44933 0.46261 Alpha virt. eigenvalues -- 0.46916 0.47782 0.48702 0.49104 0.49725 Alpha virt. eigenvalues -- 0.50242 0.51122 0.51640 0.51852 0.52214 Alpha virt. eigenvalues -- 0.53131 0.53483 0.53559 0.54185 0.54581 Alpha virt. eigenvalues -- 0.55008 0.55539 0.55940 0.56388 0.56558 Alpha virt. eigenvalues -- 0.56654 0.57280 0.57598 0.58132 0.58377 Alpha virt. eigenvalues -- 0.58951 0.59301 0.59653 0.60056 0.60735 Alpha virt. eigenvalues -- 0.61686 0.61947 0.63102 0.63401 0.63752 Alpha virt. eigenvalues -- 0.64452 0.64953 0.65295 0.65575 0.66826 Alpha virt. eigenvalues -- 0.68255 0.68716 0.69463 0.70153 0.71377 Alpha virt. eigenvalues -- 0.71547 0.71754 0.72433 0.73237 0.74339 Alpha virt. eigenvalues -- 0.74805 0.75144 0.75773 0.76279 0.76637 Alpha virt. eigenvalues -- 0.77440 0.77811 0.78026 0.78607 0.79178 Alpha virt. eigenvalues -- 0.79301 0.79879 0.80151 0.81100 0.81232 Alpha virt. eigenvalues -- 0.81837 0.82753 0.83205 0.83491 0.83937 Alpha virt. eigenvalues -- 0.84492 0.84862 0.85542 0.86321 0.86347 Alpha virt. eigenvalues -- 0.86870 0.87102 0.87666 0.88013 0.89213 Alpha virt. eigenvalues -- 0.90174 0.90878 0.91732 0.92170 0.92446 Alpha virt. eigenvalues -- 0.93835 0.94143 0.94656 0.96363 0.96613 Alpha virt. eigenvalues -- 0.98267 0.98671 1.00127 1.00551 1.00824 Alpha virt. eigenvalues -- 1.03300 1.03824 1.05135 1.06923 1.08373 Alpha virt. eigenvalues -- 1.09085 1.09986 1.10269 1.10754 1.12478 Alpha virt. eigenvalues -- 1.12983 1.13714 1.15269 1.16089 1.16433 Alpha virt. eigenvalues -- 1.17248 1.18766 1.19084 1.19920 1.20055 Alpha virt. eigenvalues -- 1.20763 1.22301 1.23066 1.25308 1.25656 Alpha virt. eigenvalues -- 1.26565 1.27238 1.27706 1.28097 1.29285 Alpha virt. eigenvalues -- 1.30119 1.31178 1.32468 1.32899 1.33020 Alpha virt. eigenvalues -- 1.33411 1.33524 1.34068 1.34437 1.35053 Alpha virt. eigenvalues -- 1.35746 1.36963 1.37982 1.38842 1.39808 Alpha virt. eigenvalues -- 1.41002 1.42169 1.42906 1.43821 1.44693 Alpha virt. eigenvalues -- 1.46064 1.46342 1.47112 1.48236 1.48552 Alpha virt. eigenvalues -- 1.49837 1.50896 1.52297 1.53537 1.54226 Alpha virt. eigenvalues -- 1.54722 1.55939 1.58654 1.60599 1.60775 Alpha virt. eigenvalues -- 1.61446 1.63759 1.65453 1.67281 1.67488 Alpha virt. eigenvalues -- 1.68865 1.72416 1.72709 1.73314 1.73667 Alpha virt. eigenvalues -- 1.75193 1.75538 1.76362 1.77209 1.78019 Alpha virt. eigenvalues -- 1.78322 1.78947 1.79773 1.80560 1.80949 Alpha virt. eigenvalues -- 1.81784 1.82005 1.82868 1.84276 1.84769 Alpha virt. eigenvalues -- 1.85332 1.85970 1.86621 1.87955 1.88140 Alpha virt. eigenvalues -- 1.88975 1.90025 1.90935 1.91212 1.91660 Alpha virt. eigenvalues -- 1.92006 1.92087 1.92362 1.92961 1.93528 Alpha virt. eigenvalues -- 1.94286 1.95826 1.96379 1.96629 1.97380 Alpha virt. eigenvalues -- 1.98107 1.99359 2.01054 2.01065 2.02434 Alpha virt. eigenvalues -- 2.03291 2.04075 2.04920 2.05780 2.06310 Alpha virt. eigenvalues -- 2.07133 2.07459 2.08377 2.08731 2.10334 Alpha virt. eigenvalues -- 2.10627 2.11589 2.13072 2.14366 2.15118 Alpha virt. eigenvalues -- 2.15762 2.17270 2.20133 2.21302 2.22342 Alpha virt. eigenvalues -- 2.22754 2.24040 2.24572 2.25997 2.26519 Alpha virt. eigenvalues -- 2.26771 2.27667 2.28575 2.29548 2.30412 Alpha virt. eigenvalues -- 2.30483 2.31849 2.33014 2.33083 2.33615 Alpha virt. eigenvalues -- 2.35776 2.35910 2.36226 2.36843 2.37332 Alpha virt. eigenvalues -- 2.39319 2.39903 2.40669 2.41319 2.41462 Alpha virt. eigenvalues -- 2.42228 2.43956 2.44633 2.46105 2.46883 Alpha virt. eigenvalues -- 2.47814 2.48782 2.49545 2.50028 2.50863 Alpha virt. eigenvalues -- 2.52112 2.53256 2.53617 2.55070 2.55813 Alpha virt. eigenvalues -- 2.57443 2.58069 2.58420 2.59304 2.60864 Alpha virt. eigenvalues -- 2.61049 2.61595 2.63372 2.64116 2.64796 Alpha virt. eigenvalues -- 2.65409 2.65972 2.66686 2.67035 2.68027 Alpha virt. eigenvalues -- 2.68678 2.70768 2.71314 2.72594 2.72788 Alpha virt. eigenvalues -- 2.74604 2.76437 2.77638 2.78305 2.78709 Alpha virt. eigenvalues -- 2.79967 2.81517 2.82845 2.84428 2.85511 Alpha virt. eigenvalues -- 2.85928 2.86285 2.87376 2.89637 2.91659 Alpha virt. eigenvalues -- 2.92844 2.94252 2.95877 2.96522 2.98537 Alpha virt. eigenvalues -- 2.99776 3.00899 3.06150 3.07982 3.09965 Alpha virt. eigenvalues -- 3.10563 3.11040 3.12400 3.13254 3.16824 Alpha virt. eigenvalues -- 3.17834 3.22187 3.22465 3.24488 3.26460 Alpha virt. eigenvalues -- 3.30477 3.30731 3.31013 3.34024 3.38358 Alpha virt. eigenvalues -- 3.40554 3.42390 3.43642 3.46042 3.49331 Alpha virt. eigenvalues -- 3.49940 3.50984 3.51335 3.51939 3.54006 Alpha virt. eigenvalues -- 3.57004 3.58408 3.65749 3.80897 3.85977 Alpha virt. eigenvalues -- 3.86877 4.01752 4.12451 4.14146 4.14372 Alpha virt. eigenvalues -- 4.17143 4.18440 4.20911 4.22595 4.22835 Alpha virt. eigenvalues -- 4.26839 4.30303 4.32970 4.34727 4.38948 Alpha virt. eigenvalues -- 4.41372 4.46127 4.48123 4.50767 4.51986 Alpha virt. eigenvalues -- 4.53487 4.55428 4.61285 4.72392 4.73041 Alpha virt. eigenvalues -- 4.76479 4.83969 4.94849 5.00032 5.35243 Alpha virt. eigenvalues -- 5.77749 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.349511 -0.000068 0.000000 -0.000366 -0.000022 -0.000002 2 F -0.000068 9.156914 0.000000 0.000018 -0.000066 -0.000001 3 F 0.000000 0.000000 9.135880 0.000000 -0.000000 -0.000000 4 O -0.000366 0.000018 0.000000 8.266980 -0.002256 0.002476 5 N -0.000022 -0.000066 -0.000000 -0.002256 6.755376 0.270593 6 N -0.000002 -0.000001 -0.000000 0.002476 0.270593 6.825265 7 N -0.000000 -0.000000 0.000000 -0.000067 -0.082596 -0.066151 8 N -0.078141 -0.000000 0.000000 -0.011582 -0.000014 -0.000028 9 N -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 10 C -0.000000 0.000000 -0.000000 0.000333 -0.119481 0.456456 11 C -0.000000 0.000020 -0.000001 0.000829 0.363409 -0.105661 12 C 0.000817 -0.005465 0.000000 -0.055858 0.239249 -0.051071 13 C 0.001779 0.001189 -0.000034 0.220975 -0.054288 -0.001906 14 C -0.060788 -0.007031 0.000000 -0.049484 0.003776 -0.000007 15 C 0.001082 -0.000074 -0.000000 -0.004901 -0.000089 0.000000 16 C 0.289053 0.000249 -0.000000 -0.007789 0.000018 -0.000043 17 C 0.305571 -0.000000 0.000000 -0.000034 0.000000 0.000001 18 C -0.086933 0.000000 -0.000000 0.000414 0.000000 -0.000003 19 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 20 C 0.002393 -0.000000 -0.000000 0.000067 0.000000 -0.000004 21 C 0.000257 -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 -0.000238 -0.055604 0.003241 -0.050423 -0.002824 0.000021 27 C 0.000003 0.002998 -0.033271 -0.007558 0.000392 0.000046 28 C 0.000000 -0.000077 0.258951 0.000541 -0.000021 0.000001 29 C 0.000000 0.002986 -0.039007 -0.000007 0.000017 0.000000 30 C -0.000001 -0.040289 0.003175 -0.000069 0.000001 0.000000 31 C -0.000014 0.250725 0.000141 0.002248 -0.000805 -0.000012 32 H 0.000000 -0.000000 0.000000 0.000002 0.005133 -0.048186 33 H -0.000000 -0.000045 -0.000001 0.000026 -0.046546 0.002932 34 H 0.000734 0.000002 0.000000 0.282344 -0.000774 0.002715 35 H -0.004813 0.014345 -0.000000 0.003437 -0.000035 -0.000002 36 H -0.030277 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000031 -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 0.000136 0.000000 -0.000006 41 H 0.000000 -0.000016 -0.000791 0.011581 -0.000063 0.000020 42 H -0.000000 -0.000020 -0.000881 0.000000 0.000000 0.000000 43 H 0.000000 -0.000152 -0.000020 0.000000 -0.000000 0.000000 44 H 0.000146 0.012215 -0.000000 0.003285 -0.033537 0.002850 45 H -0.001753 0.000137 -0.000000 -0.002457 -0.033324 0.004304 46 H 0.000111 -0.000006 0.000000 0.011292 -0.000002 -0.000000 47 H 0.001328 -0.000002 0.000000 0.000179 0.000001 -0.000000 48 H -0.000229 0.000072 -0.000000 0.000068 -0.000000 -0.000000 7 8 9 10 11 12 1 S -0.000000 -0.078141 -0.000000 -0.000000 -0.000000 0.000817 2 F -0.000000 -0.000000 0.000000 0.000000 0.000020 -0.005465 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000001 0.000000 4 O -0.000067 -0.011582 0.000000 0.000333 0.000829 -0.055858 5 N -0.082596 -0.000014 -0.000000 -0.119481 0.363409 0.239249 6 N -0.066151 -0.000028 -0.000000 0.456456 -0.105661 -0.051071 7 N 6.761899 0.000000 0.000000 0.446961 0.506010 0.005979 8 N 0.000000 6.995640 -0.000000 0.000000 -0.000003 -0.005063 9 N 0.000000 -0.000000 6.721115 -0.000000 -0.000000 0.000000 10 C 0.446961 0.000000 -0.000000 4.729970 -0.129092 0.009213 11 C 0.506010 -0.000003 -0.000000 -0.129092 4.736381 -0.035290 12 C 0.005979 -0.005063 0.000000 0.009213 -0.035290 5.063264 13 C 0.000029 -0.001589 -0.000000 0.000233 -0.004287 0.330499 14 C -0.000000 -0.061033 0.000000 0.000006 0.000116 -0.071720 15 C 0.000000 -0.003544 -0.000000 -0.000000 -0.000001 0.004877 16 C -0.000000 0.400451 0.000000 0.000001 -0.000010 -0.006559 17 C 0.000000 -0.110495 -0.000000 0.000000 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-0.000043 -0.000019 35 H 0.000003 0.000063 0.000310 0.004861 -0.003357 -0.003792 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 -0.000017 42 H -0.004241 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.507622 0.000003 -0.000000 0.000000 0.000000 -0.000001 44 H 0.000003 0.546408 -0.022929 -0.000014 -0.000001 -0.000003 45 H -0.000000 -0.022929 0.539530 -0.000003 -0.000003 -0.000003 46 H 0.000000 -0.000014 -0.000003 0.542600 -0.027145 -0.026399 47 H 0.000000 -0.000001 -0.000003 -0.027145 0.559450 -0.026894 48 H -0.000001 -0.000003 -0.000003 -0.026399 -0.026894 0.557686 Mulliken charges: 1 1 S 0.310804 2 F -0.332952 3 F -0.327384 4 O -0.614298 5 N -0.261224 6 N -0.294603 7 N -0.502667 8 N -0.536104 9 N -0.498939 10 C 0.194335 11 C 0.264006 12 C -0.109076 13 C 0.315089 14 C -0.141846 15 C -0.369990 16 C 0.071677 17 C -0.413253 18 C 0.309695 19 C 0.264677 20 C 0.072585 21 C -0.157267 22 C -0.134564 23 C 0.066260 24 C -0.130733 25 C -0.142585 26 C -0.050782 27 C -0.210580 28 C 0.425364 29 C -0.211722 30 C -0.203528 31 C 0.362680 32 H 0.160743 33 H 0.166952 34 H 0.360544 35 H 0.141968 36 H 0.196677 37 H 0.141917 38 H 0.176189 39 H 0.178258 40 H 0.160766 41 H 0.194042 42 H 0.176105 43 H 0.176913 44 H 0.161808 45 H 0.162705 46 H 0.151995 47 H 0.139573 48 H 0.139769 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.310804 2 F -0.332952 3 F -0.327384 4 O -0.253754 5 N -0.261224 6 N -0.294603 7 N -0.502667 8 N -0.536104 9 N -0.498939 10 C 0.355078 11 C 0.430958 12 C 0.215437 13 C 0.315089 14 C 0.000122 15 C 0.061347 16 C 0.071677 17 C -0.216575 18 C 0.309695 19 C 0.264677 20 C 0.072585 21 C -0.015350 22 C 0.041625 23 C 0.066260 24 C 0.047525 25 C 0.018181 26 C -0.050782 27 C -0.016537 28 C 0.425364 29 C -0.035617 30 C -0.026615 31 C 0.362680 Electronic spatial extent (au): = 99959.0872 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.0268 Y= 0.7517 Z= -2.9359 Tot= 9.5220 Quadrupole moment (field-independent basis, Debye-Ang): XX= -196.8173 YY= -189.4173 ZZ= -229.4699 XY= -72.9066 XZ= -70.5890 YZ= -6.1397 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.4175 YY= 15.8176 ZZ= -24.2351 XY= -72.9066 XZ= -70.5890 YZ= -6.1397 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -265.9293 YYY= -4951.1305 ZZZ= -3851.8691 XYY= -772.4105 XXY= -1645.6363 XXZ= -1177.2646 XZZ= -829.2654 YZZ= -1567.3797 YYZ= -1162.0730 XYZ= -423.2539 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4002.7129 YYYY= -90744.8783 ZZZZ= -58302.4861 XXXY= -1978.4538 XXXZ= -2533.2758 YYYX= -9303.9960 YYYZ= -26167.9121 ZZZX= -10756.3943 ZZZY= -24021.9063 XXYY= -15788.8419 XXZZ= -10509.5985 YYZZ= -21608.8082 XXYZ= -8236.7266 YYXZ= -3785.1932 ZZXY= -4353.6409 N-N= 3.125193200368D+03 E-N=-1.045270808703D+04 KE= 1.783700958005D+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 0.000389207 -0.000239315 0.000263046 2 9 0.000456497 -0.000144616 -0.000210462 3 9 0.001268059 -0.000334394 -0.000715371 4 8 0.001286224 0.000061731 0.000316527 5 7 0.000381933 0.000769291 -0.000898771 6 7 0.000331367 0.000747783 -0.000609516 7 7 0.001080860 0.000034638 0.000435396 8 7 0.000740645 0.000016327 -0.000366663 9 7 0.000316543 -0.000163745 0.000275788 10 6 0.001349368 -0.000036023 0.000845268 11 6 -0.002344990 -0.001088681 -0.000061198 12 6 -0.001217955 -0.000336416 -0.000019439 13 6 -0.000867516 0.000210474 -0.000399426 14 6 -0.000043770 0.000216825 0.000036385 15 6 0.000056385 0.000078392 -0.000079526 16 6 -0.000619047 0.000174475 0.000166184 17 6 -0.000094558 -0.000017645 0.000059135 18 6 -0.000250396 0.000145475 -0.000047371 19 6 -0.000614274 0.000350552 -0.000592464 20 6 -0.000097360 0.000002619 -0.000077329 21 6 -0.000468809 0.000169715 0.000373990 22 6 -0.000114155 -0.000089920 0.000684253 23 6 -0.000127399 0.000063407 -0.000082048 24 6 0.000775954 -0.000219151 -0.000309992 25 6 0.000181614 -0.000014362 -0.000160633 26 6 -0.000111900 0.000108321 0.000212164 27 6 0.000254951 0.000093318 -0.000155282 28 6 -0.001578083 0.000384871 0.000938551 29 6 0.000230607 -0.000038453 -0.000186923 30 6 -0.000129112 0.000030934 0.000030767 31 6 -0.000269113 0.000105649 0.000063305 32 1 0.000122337 0.000007068 0.000068425 33 1 -0.000028267 -0.000038873 0.000233147 34 1 -0.000543163 -0.000638779 0.000278780 35 1 0.000194466 -0.000182500 0.000062332 36 1 -0.000126203 0.000088079 -0.000016646 37 1 0.000191623 -0.000175272 0.000043583 38 1 -0.000196891 0.000092387 -0.000107272 39 1 -0.000085431 0.000045546 -0.000180018 40 1 0.000196002 -0.000097003 0.000061066 41 1 -0.000000570 -0.000084061 -0.000199615 42 1 -0.000148747 0.000049063 0.000013465 43 1 0.000128759 -0.000018996 -0.000083757 44 1 0.000300393 -0.000145400 0.000234776 45 1 -0.000162367 0.000089505 -0.000159062 46 1 -0.000013670 -0.000169258 0.000025236 47 1 0.000099432 0.000153793 0.000017222 48 1 -0.000079480 -0.000017375 -0.000020005 ------------------------------------------------------------------- Cartesian Forces: Max 0.002344990 RMS 0.000454799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001940840 RMS 0.000287795 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=-1.35747900D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03068325 RMS(Int)= 0.00020664 Iteration 2 RMS(Cart)= 0.00035713 RMS(Int)= 0.00000098 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30093 -0.00015 0.00000 -0.00051 -0.00051 3.30042 R2 3.23871 -0.00034 0.00000 -0.00105 -0.00105 3.23766 R3 2.57217 -0.00052 0.00000 -0.00098 -0.00098 2.57119 R4 2.53766 0.00149 0.00000 0.00263 0.00263 2.54030 R5 2.65595 0.00102 0.00000 0.00228 0.00228 2.65823 R6 1.83638 0.00054 0.00000 0.00101 0.00101 1.83739 R7 2.56755 0.00077 0.00000 0.00131 0.00131 2.56886 R8 2.55514 -0.00122 0.00000 -0.00233 -0.00233 2.55281 R9 2.72712 0.00097 0.00000 0.00249 0.00249 2.72961 R10 2.50522 0.00008 0.00000 0.00015 0.00015 2.50537 R11 2.56785 0.00014 0.00000 0.00041 0.00041 2.56826 R12 2.49393 0.00194 0.00000 0.00319 0.00319 2.49712 R13 2.46688 0.00019 0.00000 0.00031 0.00031 2.46719 R14 2.60490 0.00024 0.00000 0.00052 0.00052 2.60542 R15 2.20826 0.00045 0.00000 0.00037 0.00037 2.20863 R16 2.04298 0.00014 0.00000 0.00039 0.00039 2.04338 R17 2.04577 -0.00016 0.00000 -0.00046 -0.00046 2.04531 R18 2.92980 0.00003 0.00000 0.00010 0.00010 2.92990 R19 2.06591 -0.00037 0.00000 -0.00107 -0.00107 2.06484 R20 2.06507 -0.00016 0.00000 -0.00047 -0.00047 2.06460 R21 2.95450 -0.00029 0.00000 -0.00109 -0.00109 2.95341 R22 2.87276 0.00033 0.00000 0.00109 0.00109 2.87385 R23 2.88876 -0.00001 0.00000 -0.00002 -0.00002 2.88874 R24 2.83457 -0.00004 0.00000 -0.00013 -0.00013 2.83445 R25 2.06894 -0.00027 0.00000 -0.00079 -0.00079 2.06815 R26 2.06403 0.00008 0.00000 0.00024 0.00024 2.06427 R27 2.06492 -0.00016 0.00000 -0.00047 -0.00047 2.06445 R28 2.06582 0.00001 0.00000 0.00004 0.00004 2.06586 R29 2.59845 0.00006 0.00000 0.00011 0.00011 2.59857 R30 2.04178 0.00004 0.00000 0.00010 0.00010 2.04188 R31 2.76611 -0.00006 0.00000 -0.00017 -0.00017 2.76595 R32 2.69325 -0.00047 0.00000 -0.00113 -0.00113 2.69212 R33 2.65173 0.00044 0.00000 0.00097 0.00097 2.65270 R34 2.65036 0.00052 0.00000 0.00114 0.00114 2.65151 R35 2.61437 -0.00011 0.00000 -0.00023 -0.00023 2.61414 R36 2.05268 -0.00021 0.00000 -0.00058 -0.00058 2.05210 R37 2.65268 0.00039 0.00000 0.00087 0.00087 2.65356 R38 2.05037 -0.00007 0.00000 -0.00020 -0.00020 2.05017 R39 2.65009 0.00034 0.00000 0.00075 0.00075 2.65084 R40 2.61732 -0.00015 0.00000 -0.00031 -0.00031 2.61701 R41 2.05041 -0.00003 0.00000 -0.00008 -0.00008 2.05033 R42 2.04970 -0.00003 0.00000 -0.00008 -0.00008 2.04962 R43 2.63728 0.00026 0.00000 0.00058 0.00058 2.63787 R44 2.63825 0.00005 0.00000 0.00012 0.00012 2.63837 R45 2.62122 -0.00007 0.00000 -0.00016 -0.00016 2.62106 R46 2.04584 -0.00003 0.00000 -0.00008 -0.00008 2.04576 R47 2.62163 -0.00010 0.00000 -0.00023 -0.00023 2.62141 R48 2.62815 -0.00008 0.00000 -0.00019 -0.00019 2.62796 R49 2.04820 -0.00001 0.00000 -0.00003 -0.00003 2.04817 R50 2.61789 0.00009 0.00000 0.00019 0.00019 2.61808 R51 2.04891 -0.00008 0.00000 -0.00022 -0.00022 2.04869 A1 1.55816 0.00016 0.00000 0.00046 0.00046 1.55862 A2 1.86458 -0.00040 0.00000 -0.00248 -0.00248 1.86209 A3 1.91419 -0.00027 0.00000 -0.00140 -0.00140 1.91279 A4 2.09560 0.00080 0.00000 0.00346 0.00346 2.09907 A5 2.26876 -0.00053 0.00000 -0.00190 -0.00190 2.26687 A6 1.77307 0.00106 0.00000 0.00398 0.00398 1.77705 A7 1.77867 0.00046 0.00000 0.00261 0.00261 1.78128 A8 1.95703 -0.00039 0.00000 -0.00137 -0.00137 1.95566 A9 2.02585 -0.00110 0.00000 -0.00455 -0.00455 2.02129 A10 2.11298 0.00055 0.00000 0.00227 0.00227 2.11525 A11 2.14433 0.00055 0.00000 0.00229 0.00229 2.14662 A12 1.93289 -0.00015 0.00000 -0.00062 -0.00062 1.93226 A13 2.14041 -0.00004 0.00000 -0.00042 -0.00042 2.13999 A14 2.20986 0.00019 0.00000 0.00103 0.00103 2.21089 A15 1.95561 -0.00023 0.00000 -0.00086 -0.00086 1.95475 A16 1.90850 -0.00014 0.00000 -0.00223 -0.00223 1.90627 A17 1.85688 0.00027 0.00000 0.00294 0.00294 1.85981 A18 1.92833 0.00022 0.00000 0.00079 0.00079 1.92912 A19 1.91797 -0.00000 0.00000 0.00065 0.00065 1.91862 A20 1.89435 -0.00013 0.00000 -0.00126 -0.00126 1.89309 A21 1.91935 0.00000 0.00000 -0.00106 -0.00107 1.91828 A22 1.92651 -0.00018 0.00000 -0.00208 -0.00209 1.92443 A23 1.86132 0.00019 0.00000 0.00310 0.00310 1.86442 A24 1.91467 -0.00011 0.00000 -0.00197 -0.00197 1.91270 A25 1.90861 -0.00006 0.00000 0.00031 0.00031 1.90893 A26 1.93274 0.00017 0.00000 0.00184 0.00184 1.93458 A27 1.93456 0.00019 0.00000 0.00062 0.00061 1.93517 A28 1.93186 -0.00042 0.00000 -0.00309 -0.00309 1.92876 A29 1.88346 0.00011 0.00000 0.00127 0.00127 1.88473 A30 1.92304 0.00016 0.00000 0.00043 0.00043 1.92347 A31 1.90527 -0.00015 0.00000 -0.00014 -0.00014 1.90512 A32 1.88435 0.00011 0.00000 0.00099 0.00099 1.88533 A33 1.92032 0.00017 0.00000 0.00140 0.00140 1.92171 A34 1.93721 -0.00018 0.00000 -0.00160 -0.00160 1.93561 A35 1.93096 0.00004 0.00000 0.00043 0.00043 1.93139 A36 1.89614 -0.00003 0.00000 -0.00054 -0.00054 1.89561 A37 1.88885 -0.00001 0.00000 0.00085 0.00085 1.88970 A38 1.88918 0.00001 0.00000 -0.00053 -0.00053 1.88865 A39 1.98562 0.00012 0.00000 0.00050 0.00050 1.98612 A40 2.12811 0.00040 0.00000 0.00160 0.00160 2.12971 A41 2.16943 -0.00052 0.00000 -0.00208 -0.00208 2.16735 A42 1.93292 -0.00013 0.00000 -0.00064 -0.00064 1.93228 A43 2.10565 -0.00008 0.00000 -0.00059 -0.00059 2.10505 A44 2.24442 0.00021 0.00000 0.00125 0.00125 2.24568 A45 1.99102 0.00024 0.00000 0.00105 0.00105 1.99207 A46 2.08855 -0.00008 0.00000 -0.00034 -0.00034 2.08820 A47 2.20357 -0.00017 0.00000 -0.00070 -0.00070 2.20287 A48 2.11664 -0.00019 0.00000 -0.00077 -0.00077 2.11586 A49 2.09737 -0.00006 0.00000 -0.00026 -0.00026 2.09711 A50 2.06917 0.00024 0.00000 0.00104 0.00104 2.07021 A51 2.11220 -0.00014 0.00000 -0.00058 -0.00058 2.11162 A52 2.09378 0.00022 0.00000 0.00122 0.00122 2.09501 A53 2.07712 -0.00008 0.00000 -0.00063 -0.00063 2.07649 A54 2.09435 -0.00026 0.00000 -0.00110 -0.00110 2.09325 A55 2.10291 -0.00011 0.00000 -0.00094 -0.00094 2.10197 A56 2.08591 0.00037 0.00000 0.00204 0.00204 2.08795 A57 2.09742 -0.00023 0.00000 -0.00095 -0.00095 2.09647 A58 2.10126 -0.00033 0.00000 -0.00134 -0.00134 2.09991 A59 2.08450 0.00056 0.00000 0.00230 0.00230 2.08680 A60 2.09621 -0.00038 0.00000 -0.00167 -0.00167 2.09454 A61 2.08583 0.00040 0.00000 0.00212 0.00212 2.08795 A62 2.10114 -0.00001 0.00000 -0.00045 -0.00045 2.10069 A63 2.10991 -0.00001 0.00000 0.00002 0.00002 2.10994 A64 2.07752 0.00024 0.00000 0.00143 0.00143 2.07895 A65 2.09573 -0.00022 0.00000 -0.00145 -0.00145 2.09428 A66 2.10249 0.00033 0.00000 0.00132 0.00131 2.10381 A67 2.13634 -0.00005 0.00000 -0.00020 -0.00020 2.13614 A68 2.04355 -0.00028 0.00000 -0.00104 -0.00104 2.04251 A69 2.09396 0.00000 0.00000 0.00004 0.00004 2.09399 A70 2.08620 0.00017 0.00000 0.00105 0.00105 2.08724 A71 2.10293 -0.00017 0.00000 -0.00104 -0.00105 2.10188 A72 2.07306 -0.00025 0.00000 -0.00097 -0.00097 2.07209 A73 2.07489 0.00002 0.00000 0.00009 0.00009 2.07498 A74 2.13524 0.00023 0.00000 0.00088 0.00088 2.13612 A75 2.06458 -0.00015 0.00000 -0.00074 -0.00074 2.06385 A76 2.09634 0.00023 0.00000 0.00135 0.00135 2.09770 A77 2.12226 -0.00008 0.00000 -0.00062 -0.00062 2.12164 A78 2.08080 0.00001 0.00000 0.00006 0.00006 2.08086 A79 2.12232 -0.00014 0.00000 -0.00089 -0.00089 2.12144 A80 2.08005 0.00013 0.00000 0.00083 0.00083 2.08088 A81 2.08290 -0.00019 0.00000 -0.00080 -0.00080 2.08211 A82 2.05196 0.00000 0.00000 -0.00001 -0.00001 2.05195 A83 2.14824 0.00019 0.00000 0.00080 0.00080 2.14904 A84 3.13954 0.00003 0.00000 0.00164 0.00164 3.14118 A85 3.14417 -0.00004 0.00000 -0.00247 -0.00247 3.14170 D1 -0.00096 -0.00001 0.00000 -0.00071 -0.00071 -0.00167 D2 3.13321 0.00003 0.00000 0.00218 0.00218 3.13539 D3 0.00506 0.00000 0.00000 0.00025 0.00025 0.00531 D4 -3.11719 -0.00002 0.00000 -0.00084 -0.00084 -3.11802 D5 1.12709 0.00029 0.00000 0.02196 0.02196 1.14905 D6 -0.98783 0.00055 0.00000 0.02647 0.02647 -0.96137 D7 -3.08841 0.00033 0.00000 0.02355 0.02355 -3.06486 D8 0.01234 -0.00001 0.00000 -0.00088 -0.00089 0.01146 D9 3.06072 -0.00002 0.00000 0.00070 0.00070 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-0.00906 -3.10162 D47 -1.03410 0.00005 0.00000 -0.00886 -0.00886 -1.04295 D48 -0.04534 0.00003 0.00000 0.00971 0.00972 -0.03563 D49 3.14061 0.00000 0.00000 0.00766 0.00766 -3.13491 D50 2.02936 0.00011 0.00000 0.01037 0.01037 2.03974 D51 -1.06787 0.00008 0.00000 0.00832 0.00832 -1.05954 D52 -2.14191 0.00004 0.00000 0.00930 0.00930 -2.13261 D53 1.04405 0.00001 0.00000 0.00725 0.00725 1.05129 D54 1.00940 -0.00008 0.00000 0.00213 0.00213 1.01153 D55 3.10872 -0.00013 0.00000 0.00135 0.00135 3.11007 D56 -1.07684 -0.00021 0.00000 -0.00009 -0.00009 -1.07693 D57 -1.13500 0.00021 0.00000 0.00535 0.00535 -1.12966 D58 0.96432 0.00017 0.00000 0.00456 0.00456 0.96888 D59 3.06194 0.00008 0.00000 0.00312 0.00312 3.06506 D60 3.08170 0.00008 0.00000 0.00398 0.00398 3.08567 D61 -1.10216 0.00003 0.00000 0.00319 0.00319 -1.09898 D62 0.99546 -0.00005 0.00000 0.00175 0.00175 0.99721 D63 2.32850 -0.00000 0.00000 0.00555 0.00555 2.33405 D64 -0.82132 0.00004 0.00000 0.00876 0.00876 -0.81256 D65 -1.80870 0.00006 0.00000 0.00451 0.00451 -1.80419 D66 1.32466 0.00010 0.00000 0.00772 0.00772 1.33239 D67 0.27058 0.00004 0.00000 0.00518 0.00518 0.27576 D68 -2.87924 0.00008 0.00000 0.00839 0.00839 -2.87085 D69 -0.00817 0.00000 0.00000 0.00022 0.00022 -0.00795 D70 -3.13931 0.00001 0.00000 0.00012 0.00011 -3.13920 D71 3.11213 0.00003 0.00000 0.00139 0.00139 3.11352 D72 -0.01901 0.00003 0.00000 0.00128 0.00128 -0.01773 D73 2.98821 0.00004 0.00000 0.00334 0.00334 2.99155 D74 -0.15642 0.00004 0.00000 0.00344 0.00344 -0.15298 D75 -0.16436 0.00004 0.00000 0.00346 0.00346 -0.16091 D76 2.97419 0.00004 0.00000 0.00356 0.00356 2.97775 D77 3.13187 0.00001 0.00000 0.00046 0.00046 3.13234 D78 -0.02384 0.00004 0.00000 0.00180 0.00181 -0.02203 D79 -0.00673 0.00001 0.00000 0.00037 0.00037 -0.00636 D80 3.12074 0.00004 0.00000 0.00171 0.00171 3.12245 D81 -3.13348 -0.00001 0.00000 -0.00042 -0.00042 -3.13390 D82 0.00167 -0.00001 0.00000 -0.00045 -0.00045 0.00123 D83 0.00516 -0.00001 0.00000 -0.00033 -0.00033 0.00483 D84 3.14031 -0.00001 0.00000 -0.00035 -0.00035 3.13996 D85 0.00322 -0.00000 0.00000 -0.00008 -0.00008 0.00314 D86 3.13861 0.00001 0.00000 0.00034 0.00034 3.13896 D87 -3.12439 -0.00003 0.00000 -0.00143 -0.00142 -3.12581 D88 0.01101 -0.00002 0.00000 -0.00100 -0.00100 0.01001 D89 -3.14107 -0.00001 0.00000 -0.00026 -0.00026 -3.14133 D90 0.00195 -0.00000 0.00000 -0.00025 -0.00025 0.00170 D91 0.00666 -0.00001 0.00000 -0.00067 -0.00067 0.00599 D92 -3.13351 -0.00001 0.00000 -0.00066 -0.00066 -3.13416 D93 3.13953 0.00001 0.00000 0.00030 0.00030 3.13983 D94 -0.00078 0.00002 0.00000 0.00071 0.00071 -0.00006 D95 -0.00349 0.00001 0.00000 0.00029 0.00029 -0.00320 D96 3.13939 0.00001 0.00000 0.00070 0.00070 3.14009 D97 -0.00011 0.00000 0.00000 0.00001 0.00001 -0.00011 D98 -3.13520 -0.00000 0.00000 0.00002 0.00002 -3.13518 D99 3.14018 -0.00001 0.00000 -0.00041 -0.00041 3.13977 D100 0.00510 -0.00001 0.00000 -0.00040 -0.00040 0.00470 D101 -3.09966 -0.00003 0.00000 -0.00198 -0.00198 -3.10164 D102 0.02650 0.00004 0.00000 0.00125 0.00125 0.02775 D103 -0.00013 -0.00001 0.00000 -0.00002 -0.00002 -0.00015 D104 3.12603 0.00006 0.00000 0.00321 0.00321 3.12924 D105 -0.02954 0.00004 0.00000 0.00222 0.00222 -0.02733 D106 3.09761 0.00004 0.00000 0.00186 0.00186 3.09947 D107 -3.12819 0.00001 0.00000 0.00018 0.00018 -3.12801 D108 -0.00103 0.00000 0.00000 -0.00018 -0.00018 -0.00122 D109 3.14122 -0.00001 0.00000 -0.00039 -0.00039 3.14083 D110 0.00148 0.00001 0.00000 0.00019 0.00019 0.00167 D111 0.01521 -0.00008 0.00000 -0.00367 -0.00367 0.01154 D112 -3.12453 -0.00007 0.00000 -0.00310 -0.00309 -3.12762 D113 -3.14138 0.00001 0.00000 0.00043 0.00043 -3.14094 D114 -0.00175 0.00002 0.00000 0.00082 0.00082 -0.00093 D115 -0.00164 -0.00000 0.00000 -0.00015 -0.00015 -0.00179 D116 3.13799 0.00000 0.00000 0.00024 0.00025 3.13823 D117 0.00047 -0.00000 0.00000 -0.00006 -0.00006 0.00041 D118 3.14050 -0.00001 0.00000 -0.00018 -0.00018 3.14033 D119 -3.13913 -0.00001 0.00000 -0.00046 -0.00046 -3.13959 D120 0.00091 -0.00001 0.00000 -0.00058 -0.00058 0.00033 D121 3.12827 -0.00000 0.00000 -0.00014 -0.00014 3.12813 D122 0.00087 0.00000 0.00000 0.00022 0.00022 0.00110 D123 -0.01181 -0.00000 0.00000 -0.00002 -0.00002 -0.01183 D124 -3.13921 0.00001 0.00000 0.00034 0.00034 -3.13886 Item Value Threshold Converged? Maximum Force 0.001941 0.000002 NO RMS Force 0.000288 0.000001 NO Maximum Displacement 0.159413 0.000006 NO RMS Displacement 0.030721 0.000004 NO Predicted change in Energy=-6.892841D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.957837 7.984066 6.686842 2 9 0 -2.027190 10.813289 2.883776 3 9 0 2.341222 9.533505 -0.073376 4 8 0 1.095143 8.380337 4.406478 5 7 0 1.136838 11.148584 5.056453 6 7 0 2.180588 10.868453 5.881090 7 7 0 2.743118 12.496352 4.395379 8 7 0 -0.477215 7.348578 6.493096 9 7 0 3.713096 4.234122 12.063051 10 6 0 3.107688 11.707391 5.440216 11 6 0 1.498401 12.109393 4.178376 12 6 0 -0.078633 10.371713 5.130803 13 6 0 -0.052118 9.158064 4.166328 14 6 0 -1.341244 8.298345 4.370360 15 6 0 -1.338369 7.083507 3.442485 16 6 0 -1.458799 7.858430 5.799496 17 6 0 -2.181389 7.303107 8.053888 18 6 0 -0.862270 7.029760 7.778003 19 6 0 2.934611 4.712835 11.334501 20 6 0 0.110397 6.442241 8.700548 21 6 0 -0.189062 6.269647 10.061077 22 6 0 0.729997 5.703823 10.926415 23 6 0 1.985284 5.296287 10.446883 24 6 0 2.297454 5.469274 9.090280 25 6 0 1.369025 6.035237 8.232637 26 6 0 0.045394 9.655234 2.732425 27 6 0 1.158729 9.346786 1.948921 28 6 0 1.257782 9.845726 0.658559 29 6 0 0.281490 10.656476 0.098353 30 6 0 -0.833336 10.971745 0.867570 31 6 0 -0.930156 10.470572 2.155538 32 1 0 4.085456 11.753382 5.899651 33 1 0 0.825814 12.490243 3.420738 34 1 0 0.996969 8.005859 5.298389 35 1 0 -2.206687 8.926328 4.137117 36 1 0 -2.730612 7.126753 8.967545 37 1 0 -1.149469 6.592806 10.451483 38 1 0 0.490036 5.576894 11.976809 39 1 0 3.267587 5.156050 8.718894 40 1 0 1.608414 6.163411 7.182568 41 1 0 1.945934 8.727090 2.359088 42 1 0 0.396902 11.029308 -0.912784 43 1 0 -1.627703 11.601724 0.483614 44 1 0 -0.932255 11.017377 4.910874 45 1 0 -0.163930 10.025024 6.163359 46 1 0 -0.449536 6.474845 3.623497 47 1 0 -2.223807 6.465173 3.607188 48 1 0 -1.331110 7.397861 2.395478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.830518 0.000000 3 F 8.728192 5.428225 0.000000 4 O 4.667306 4.241089 4.790783 0.000000 5 N 5.425745 3.852794 5.511277 2.843835 0.000000 6 N 5.947465 5.166462 6.104389 3.089238 1.359380 7 N 7.623150 5.279534 5.376779 4.433680 2.198552 8 N 2.568048 5.237732 7.472353 2.809059 4.371402 9 N 9.352382 12.668678 13.313841 9.092188 10.175427 10 C 7.225498 5.805323 5.976032 4.023461 2.084176 11 C 6.570295 3.973119 5.042117 3.757726 1.350889 12 C 4.051164 3.006825 5.800153 2.422391 1.444446 13 C 4.021749 2.878475 4.883045 1.406677 2.483568 14 C 2.842223 3.000899 5.901946 2.438034 3.838682 15 C 3.736247 3.833784 5.648288 2.921135 5.025574 16 C 1.746506 4.189949 7.192820 2.955589 4.256120 17 C 1.713298 6.251016 9.564575 5.019929 5.897706 18 C 2.548085 6.294886 8.841678 4.125859 5.326160 19 C 8.186736 11.543386 12.398816 8.051815 9.168683 20 C 3.980741 7.583546 9.566308 4.813001 6.040089 21 C 4.689436 8.691204 10.943594 6.170793 7.113951 22 C 6.064125 9.919312 11.758313 7.057382 8.016695 23 C 6.767313 10.185178 11.347095 6.840337 8.001624 24 C 6.302284 9.261843 10.024594 5.644275 7.062107 25 C 4.990908 7.935639 9.064927 4.495998 6.023983 26 C 5.239237 2.378992 3.627419 2.351550 2.970261 27 C 6.422695 3.629692 2.350072 2.641525 3.592174 28 C 7.587978 4.083970 1.344267 4.027494 4.588413 29 C 7.813015 3.621212 2.352244 4.939917 5.055349 30 C 6.877765 2.348507 3.609949 4.791481 4.632450 31 C 5.552199 1.360614 4.067932 3.679354 3.625944 32 H 8.027166 6.880678 6.606608 4.748576 3.125878 33 H 6.729716 3.352631 4.821577 4.235038 2.138305 34 H 4.191511 4.780958 5.744265 0.972306 3.155126 35 H 2.820138 2.272378 6.227390 3.357491 4.118587 36 H 2.447085 7.148257 10.642096 6.083684 6.813878 37 H 4.402082 8.709366 11.471935 6.691460 7.422174 38 H 6.757666 10.790713 12.817512 8.095391 8.908053 39 H 7.133220 9.699877 9.865307 5.806245 7.339212 40 H 4.940768 7.301958 8.033883 3.589553 5.440102 41 H 6.582439 4.518101 2.592960 2.244078 3.714034 42 H 8.847717 4.509630 2.592761 5.983238 6.016105 43 H 7.303201 2.557734 4.510004 5.760216 5.362731 44 H 4.056849 2.312934 6.144939 3.364333 2.078353 45 H 3.499351 3.853409 6.739009 2.716043 2.044414 46 H 4.237146 4.675283 5.550730 2.574878 5.139434 47 H 3.511425 4.412266 6.618210 3.914352 5.943790 48 H 4.626628 3.519675 4.913475 3.300922 5.219146 6 7 8 9 10 6 N 0.000000 7 N 2.274606 0.000000 8 N 4.452863 6.424215 0.000000 9 N 9.196715 11.313642 7.634326 0.000000 10 C 1.325783 1.359064 5.741022 10.003910 0.000000 11 C 2.214621 1.321418 5.650340 11.361904 2.084143 12 C 2.431822 3.607938 3.339769 10.005163 3.468777 13 C 3.294058 4.360043 2.978052 10.038938 4.255142 14 C 4.614225 5.857124 2.480849 10.061896 5.706066 15 C 5.714514 6.845833 3.180893 10.389921 6.718531 16 C 4.723562 6.413889 1.305580 8.894731 5.983008 17 C 6.038177 8.037739 2.311352 7.761251 7.362291 18 C 5.252888 7.370522 1.378731 6.863759 6.565520 19 C 8.258323 10.429345 6.482816 1.168755 9.148572 20 C 5.641488 7.881495 2.457555 5.400153 6.880067 21 C 6.651056 8.914576 3.738664 4.835090 7.860660 22 C 7.364301 9.635639 4.880256 3.514377 8.473171 23 C 7.206501 9.435887 5.090013 2.593362 8.211502 24 C 6.282014 8.462892 4.239804 3.516676 7.272795 25 C 5.435843 7.639285 2.856479 4.838466 6.556973 26 C 3.993125 4.256181 4.442570 11.397415 4.573962 27 C 4.338389 4.291294 5.226727 11.617218 4.643279 28 C 5.401145 4.816208 6.579345 12.945312 5.454557 29 C 6.090284 5.282915 7.239514 14.006304 6.134112 30 C 5.850623 5.249845 6.700799 13.834898 6.081277 31 C 4.869782 4.755377 5.363432 12.594122 5.350048 32 H 2.100468 2.148654 6.369650 9.729615 1.081308 33 H 3.243292 2.150817 6.129762 12.295914 3.146124 34 H 3.151975 4.901938 2.008123 8.207557 4.263402 35 H 5.105044 6.108383 3.321296 10.949021 6.137994 36 H 6.902638 8.927430 3.354087 7.711734 8.216449 37 H 7.089354 9.310235 4.085577 5.639599 8.330376 38 H 8.247203 10.508727 5.843418 3.492648 9.336066 39 H 6.470414 8.535097 4.876977 3.497401 7.327712 40 H 4.915145 7.011570 2.495965 5.654286 6.001611 41 H 4.128558 4.357673 4.986178 10.838659 4.441308 42 H 7.025961 5.986112 8.316184 15.018122 6.940372 43 H 6.646316 5.933493 7.451628 14.727154 6.855874 44 H 3.263937 3.995180 4.021265 10.897039 4.132488 45 H 2.507552 4.205252 2.714817 9.130840 3.749238 46 H 5.596255 6.859110 2.999796 9.673387 6.582845 47 H 6.630098 7.852815 3.487041 10.570053 7.698421 48 H 6.043718 6.825947 4.185934 11.354084 6.895318 11 12 13 14 15 11 C 0.000000 12 C 2.532525 0.000000 13 C 3.333856 1.550439 0.000000 14 C 4.756525 2.543879 1.562880 0.000000 15 C 5.817932 3.905080 2.546012 1.528656 0.000000 16 C 5.426209 2.944249 2.516950 1.499924 2.484051 17 C 7.187547 4.730999 4.804974 3.907009 4.692967 18 C 6.658285 4.334791 4.269687 3.667528 4.361912 19 C 10.391434 8.921234 8.947811 8.924017 9.282369 20 C 7.381951 5.312209 5.287840 4.929798 5.491573 21 C 8.459098 6.414572 6.565803 6.150398 6.766759 22 C 9.335834 7.485466 7.631662 7.348703 7.886119 23 C 9.270904 7.634161 7.649164 7.549985 7.956282 24 C 8.297980 6.734772 6.585815 6.597076 6.908150 25 C 7.304049 5.524682 5.320391 5.233011 5.601286 26 C 3.197640 2.506181 1.520777 2.539044 3.005455 27 C 3.566209 3.564536 2.533508 3.634895 3.686280 28 C 4.191801 4.697194 3.806988 4.788193 4.703200 29 C 4.498715 5.053349 4.347983 5.142382 5.154927 30 C 4.206266 4.370900 3.844677 4.435603 4.690804 31 C 3.560267 3.096299 2.556737 3.129377 3.646241 32 H 3.127680 4.454186 5.182625 6.612495 7.567250 33 H 1.082329 2.868887 3.525633 4.813516 5.823826 34 H 4.283090 2.604280 1.926064 2.532593 3.122325 35 H 4.884802 2.757747 2.167192 1.094420 2.152319 36 H 8.102308 5.681843 5.861078 4.943388 5.697938 37 H 8.763322 6.613355 6.876620 6.318678 7.028693 38 H 10.222812 8.377438 8.609432 8.283595 8.857066 39 H 8.490895 7.160638 6.911036 7.072842 7.264325 40 H 6.662730 4.976513 4.563225 4.600755 4.849570 41 H 3.866532 3.806056 2.728382 3.877445 3.829067 42 H 5.319755 6.097829 5.431442 6.196041 6.127714 43 H 4.866367 5.050635 4.692156 5.108931 5.408597 44 H 2.763538 1.092667 2.187701 2.802243 4.218582 45 H 3.323868 1.092538 2.179966 2.753604 4.175521 46 H 5.987528 4.194654 2.766274 2.162891 1.092364 47 H 6.785154 4.710014 3.504359 2.172986 1.092459 48 H 5.777837 4.230190 2.805360 2.170515 1.093204 16 17 18 19 20 16 C 0.000000 17 C 2.431625 0.000000 18 C 2.226440 1.375102 0.000000 19 C 7.735187 6.606466 5.695008 0.000000 20 C 3.589439 2.532102 1.463676 4.231400 0.000000 21 C 4.722027 3.011016 2.498680 3.715186 1.403746 22 C 5.976493 4.391502 3.769074 2.451309 2.425624 23 C 6.326492 5.207199 4.270411 1.424606 2.806795 24 C 5.535952 4.949453 3.760457 2.452488 2.425237 25 C 4.152205 3.774240 2.484843 3.717710 1.403118 26 C 3.859795 6.229689 5.759759 10.332986 6.778350 27 C 4.888106 7.252836 6.590239 10.616797 7.424275 28 C 6.144785 8.543049 7.944229 11.963865 8.807598 29 C 6.584884 8.977828 8.569615 12.985260 9.580544 30 C 5.865818 8.180422 7.955764 12.764327 9.097394 31 C 4.514551 6.810942 6.592110 11.503970 7.755472 32 H 6.776389 7.982420 7.093716 8.968353 7.200996 33 H 5.686091 7.577316 7.186951 11.294368 8.060182 34 H 2.510705 4.264808 3.249311 7.143747 3.847804 35 H 2.112639 4.239879 4.319778 9.797388 5.688978 36 H 3.491332 1.080517 2.217007 6.597290 2.934480 37 H 4.830991 2.705153 2.724134 4.581891 2.162338 38 H 6.867500 5.050310 4.644299 2.671161 3.409814 39 H 6.177741 5.894356 4.631607 2.673708 3.409176 40 H 3.767464 4.052248 2.685030 4.593639 2.150829 41 H 4.917640 7.175881 6.334949 9.881790 6.985975 42 H 7.651980 10.046560 9.649440 14.011917 10.655488 43 H 6.503797 8.723172 8.642735 13.638668 9.856940 44 H 3.323529 5.023412 4.911865 9.796065 6.031635 45 H 2.550139 3.879828 3.473667 8.034988 4.398740 46 H 2.769095 4.828425 4.211674 8.603297 5.107938 47 H 2.707880 4.525159 4.423600 9.454699 5.602798 48 H 3.437407 5.722723 5.415431 10.262158 6.537971 21 22 23 24 25 21 C 0.000000 22 C 1.383342 0.000000 23 C 2.413309 1.404202 0.000000 24 C 2.786720 2.425557 1.402764 0.000000 25 C 2.413665 2.788303 2.414272 1.384863 0.000000 26 C 8.076280 9.122708 9.070637 7.938284 6.716301 27 C 8.780228 9.697958 9.450138 8.205535 7.106031 28 C 10.163121 11.084349 10.818408 9.556577 8.479319 29 C 10.895942 11.915405 11.778227 10.574778 9.418342 30 C 10.346274 11.461910 11.485586 10.377475 9.135848 31 C 8.983013 10.119599 10.198991 9.138987 7.866992 32 H 8.103105 8.551294 8.172033 7.270975 6.746777 33 H 9.155320 10.119282 10.122455 9.143491 8.069482 34 H 5.206178 6.086487 5.901317 4.743834 3.554094 35 H 6.798681 8.068656 8.400177 7.534741 6.157711 36 H 2.896535 4.223472 5.270552 5.295635 4.305638 37 H 1.085924 2.132661 3.392294 3.872528 3.402495 38 H 2.147349 1.084905 2.157586 3.407402 3.873180 39 H 3.871689 3.407722 2.156366 1.084986 2.148012 40 H 3.395294 3.872884 3.398483 2.143820 1.084611 41 H 8.361690 9.166119 8.785465 7.486379 6.486715 42 H 11.975949 12.986084 12.823125 11.601180 10.465395 43 H 11.055701 12.222769 12.332030 11.273354 10.000676 44 H 7.043995 8.196564 8.478815 7.660281 6.414960 45 H 5.412549 6.492964 6.732656 5.948120 4.748711 46 H 6.446114 7.437633 7.340023 6.200229 4.974393 47 H 6.769867 7.929419 8.115674 7.176204 5.872654 48 H 7.831893 8.938390 8.957690 7.855336 6.574185 26 27 28 29 30 26 C 0.000000 27 C 1.395899 0.000000 28 C 2.409791 1.387006 0.000000 29 C 2.827820 2.430934 1.387189 0.000000 30 C 2.446028 2.788930 2.384193 1.390657 0.000000 31 C 1.396164 2.380971 2.723684 2.394715 1.385428 32 H 5.545778 5.474094 6.253314 7.023420 7.080064 33 H 3.019952 3.486889 3.848337 3.833697 3.402540 34 H 3.195325 3.611536 4.998115 5.880312 5.637256 35 H 2.752514 4.036212 4.994818 5.049362 4.093869 36 H 7.278471 8.325659 9.609336 10.009709 9.164781 37 H 8.389876 9.230696 10.596117 11.213758 10.541652 38 H 10.113811 10.733954 12.120855 12.920656 12.420584 39 H 8.152484 8.236631 9.539464 10.652944 10.596376 40 H 5.868529 6.142244 7.499672 8.493202 8.304302 41 H 2.147762 1.082568 2.148650 3.406440 3.871362 42 H 3.911418 3.405968 2.147347 1.083846 2.164824 43 H 3.412511 3.872476 3.382331 2.164933 1.084120 44 H 2.748977 3.992024 4.924552 4.976323 4.044771 45 H 3.457147 4.468883 5.688254 6.114036 5.421232 46 H 3.339736 3.693071 4.802982 5.517888 5.288152 47 H 4.011355 4.742900 5.678382 6.012941 5.454183 48 H 2.665338 3.193277 3.963747 4.300678 3.918537 31 32 33 34 35 31 C 0.000000 32 H 6.389081 0.000000 33 H 2.960276 4.160919 0.000000 34 H 4.434651 4.893281 4.864624 0.000000 35 H 2.817956 7.119679 4.733999 3.529763 0.000000 36 H 7.799115 8.790702 8.496014 5.303809 5.181313 37 H 9.160123 8.646106 9.386846 5.758323 6.814268 38 H 11.064464 9.381252 11.005157 7.124474 8.941576 39 H 9.430951 7.220930 9.371398 4.997697 8.073126 40 H 7.089923 6.247351 7.402205 2.705293 5.609232 41 H 3.369430 5.125581 4.067320 3.171782 4.521653 42 H 3.389377 7.780681 4.593225 6.933975 6.058276 43 H 2.135746 7.873795 3.928856 6.557531 4.565200 44 H 2.809071 5.166895 2.735076 3.597404 2.568145 45 H 4.104661 4.595003 3.818228 2.484529 3.079877 46 H 4.283892 7.321884 6.152450 2.691030 3.059600 47 H 4.452419 8.545604 6.755473 3.950604 2.517618 48 H 3.108036 7.783893 5.624574 3.770478 2.477126 36 37 38 39 40 36 H 0.000000 37 H 2.233200 0.000000 38 H 4.672291 2.458998 0.000000 39 H 6.318536 4.957471 4.301849 0.000000 40 H 4.789710 4.298384 4.957773 2.475465 0.000000 41 H 8.252446 8.923202 10.224672 7.412572 5.472872 42 H 11.073942 12.297170 13.995681 11.640671 9.522576 43 H 9.654992 11.165858 13.148267 11.546880 9.215406 44 H 5.901493 7.093825 9.030459 8.154437 5.930985 45 H 4.780302 5.580270 7.349131 6.481742 4.369445 46 H 5.846977 6.864780 8.453811 6.443547 4.123001 47 H 5.424755 6.929276 8.843332 7.615692 5.249793 48 H 6.724892 8.098168 9.921411 8.133839 5.751600 41 42 43 44 45 41 H 0.000000 42 H 4.290088 0.000000 43 H 4.954978 2.525196 0.000000 44 H 4.476717 5.973424 4.519485 0.000000 45 H 4.539673 7.169025 6.073559 1.773078 0.000000 46 H 3.522729 6.483629 6.126324 4.746047 4.374498 47 H 4.905177 6.937550 6.041210 4.908184 4.842482 48 H 3.536551 5.207498 4.627706 4.425744 4.739327 46 47 48 46 H 0.000000 47 H 1.774372 0.000000 48 H 1.771204 1.770609 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): 0.2371517 0.0722498 0.0648754 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 3125.8213641989 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 : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-22563.chk" B after Tr= 0.004777 -0.003758 0.005619 Rot= 1.000000 0.000182 0.000132 0.000029 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1910. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 3137 2674. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1910. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2191 1145. Error on total polarization charges = 0.00496 SCF Done: E(RM06L) = -1795.27800312 A.U. after 11 cycles NFock= 11 Conv=0.40D-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 0.000319247 -0.000113004 -0.000182497 2 9 0.000015260 -0.000145723 0.000029791 3 9 0.000364524 -0.000128130 -0.000217323 4 8 0.000924873 0.000900516 -0.001011334 5 7 0.001305864 0.000185308 0.000516139 6 7 -0.000093835 -0.000506378 0.000559876 7 7 0.000230319 0.000620423 -0.000394188 8 7 -0.000272828 -0.000334609 0.000469879 9 7 -0.000026013 -0.000069706 0.000048601 10 6 -0.001187751 -0.000107009 -0.000520833 11 6 0.000063282 -0.000039835 0.000223585 12 6 -0.000169806 -0.000122369 -0.000263644 13 6 -0.000194038 0.000100952 0.000162749 14 6 0.000267904 0.000032754 -0.000196807 15 6 -0.000075257 -0.000007476 -0.000017202 16 6 -0.000896161 0.000474530 0.000018852 17 6 0.000156524 -0.000021652 -0.000070479 18 6 0.000027404 -0.000085050 0.000305030 19 6 0.000132487 0.000096856 -0.000050655 20 6 0.000082248 -0.000046129 0.000002650 21 6 -0.000054874 0.000039769 -0.000123738 22 6 0.000157314 -0.000084530 0.000054970 23 6 -0.000178545 0.000009479 0.000000703 24 6 0.000153605 -0.000090327 0.000102884 25 6 -0.000204663 0.000117951 0.000016812 26 6 -0.000064934 -0.000286033 0.000054319 27 6 -0.000037001 -0.000065823 0.000104932 28 6 -0.000565063 0.000208399 0.000426127 29 6 0.000235589 -0.000062477 -0.000141321 30 6 -0.000066965 -0.000034063 0.000074782 31 6 -0.000156251 -0.000123980 0.000027448 32 1 -0.000116341 -0.000032253 -0.000042961 33 1 0.000134764 0.000105220 0.000014781 34 1 -0.000272019 -0.000470976 0.000194903 35 1 -0.000073542 0.000087397 -0.000096988 36 1 -0.000001684 0.000036772 -0.000051756 37 1 0.000012249 -0.000029941 -0.000010118 38 1 0.000010085 0.000000744 -0.000036961 39 1 -0.000047466 0.000012336 0.000017204 40 1 0.000041773 -0.000044219 0.000029481 41 1 0.000037377 -0.000027561 0.000026013 42 1 -0.000044905 0.000018118 0.000025193 43 1 0.000014683 0.000002407 -0.000020646 44 1 0.000106409 0.000149740 -0.000018534 45 1 0.000043350 -0.000059350 -0.000091454 46 1 0.000004696 -0.000013640 0.000001165 47 1 -0.000026246 -0.000054657 0.000003316 48 1 -0.000015643 0.000007226 0.000047254 ------------------------------------------------------------------- Cartesian Forces: Max 0.001305864 RMS 0.000280681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000929902 RMS 0.000230129 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= -4.04D-05 DEPred=-6.89D-05 R= 5.86D-01 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 5.0454D-01 3.7521D-01 Trust test= 5.86D-01 RLast= 1.25D-01 DXMaxT set to 3.75D-01 ITU= 1 0 Eigenvalues --- 0.00192 0.00310 0.00387 0.00561 0.00777 Eigenvalues --- 0.01045 0.01212 0.01275 0.01297 0.01474 Eigenvalues --- 0.01681 0.01702 0.01755 0.01767 0.01804 Eigenvalues --- 0.01971 0.02048 0.02049 0.02124 0.02133 Eigenvalues --- 0.02153 0.02160 0.02173 0.02174 0.02193 Eigenvalues --- 0.02202 0.02209 0.02210 0.02217 0.02230 Eigenvalues --- 0.02235 0.02245 0.02256 0.02258 0.02319 Eigenvalues --- 0.02425 0.02472 0.02511 0.04157 0.04393 Eigenvalues --- 0.04722 0.05054 0.05373 0.05579 0.05648 Eigenvalues --- 0.05818 0.06369 0.07295 0.09479 0.12667 Eigenvalues --- 0.15485 0.15997 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16006 0.16410 Eigenvalues --- 0.17107 0.17581 0.18238 0.21918 0.22031 Eigenvalues --- 0.22382 0.22882 0.23417 0.23509 0.23672 Eigenvalues --- 0.23849 0.24500 0.24560 0.24701 0.24972 Eigenvalues --- 0.24986 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.26382 0.27605 0.29233 0.29550 Eigenvalues --- 0.30202 0.31575 0.33215 0.33756 0.34348 Eigenvalues --- 0.34441 0.34478 0.34485 0.34554 0.34876 Eigenvalues --- 0.35258 0.35392 0.35399 0.35438 0.35489 Eigenvalues --- 0.35533 0.35670 0.35691 0.35924 0.36007 Eigenvalues --- 0.36558 0.38578 0.41429 0.41710 0.42264 Eigenvalues --- 0.42969 0.43076 0.44388 0.45139 0.45261 Eigenvalues --- 0.46395 0.46648 0.46694 0.46929 0.47168 Eigenvalues --- 0.47666 0.48021 0.48378 0.48534 0.51008 Eigenvalues --- 0.52482 0.52889 0.53541 0.55628 0.58115 Eigenvalues --- 0.61582 0.63549 1.22294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.18862923D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.11844 -0.11844 Iteration 1 RMS(Cart)= 0.04582716 RMS(Int)= 0.00038682 Iteration 2 RMS(Cart)= 0.00070145 RMS(Int)= 0.00000147 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30042 -0.00035 -0.00006 -0.00110 -0.00116 3.29925 R2 3.23766 0.00005 -0.00012 -0.00063 -0.00075 3.23691 R3 2.57119 -0.00003 -0.00012 -0.00067 -0.00079 2.57040 R4 2.54030 0.00044 0.00031 0.00224 0.00255 2.54285 R5 2.65823 0.00016 0.00027 0.00171 0.00198 2.66021 R6 1.83739 0.00039 0.00012 0.00117 0.00129 1.83868 R7 2.56886 -0.00051 0.00016 0.00016 0.00031 2.56917 R8 2.55281 0.00020 -0.00028 -0.00122 -0.00150 2.55131 R9 2.72961 0.00039 0.00029 0.00230 0.00260 2.73220 R10 2.50537 -0.00005 0.00002 0.00003 0.00005 2.50541 R11 2.56826 0.00008 0.00005 0.00036 0.00041 2.56867 R12 2.49712 -0.00044 0.00038 0.00155 0.00193 2.49905 R13 2.46719 0.00051 0.00004 0.00078 0.00082 2.46801 R14 2.60542 0.00014 0.00006 0.00055 0.00062 2.60604 R15 2.20863 0.00004 0.00004 0.00026 0.00030 2.20893 R16 2.04338 -0.00012 0.00005 0.00001 0.00005 2.04343 R17 2.04531 -0.00006 -0.00005 -0.00041 -0.00046 2.04484 R18 2.92990 0.00012 0.00001 0.00037 0.00039 2.93029 R19 2.06484 0.00001 -0.00013 -0.00067 -0.00080 2.06404 R20 2.06460 -0.00007 -0.00006 -0.00045 -0.00051 2.06409 R21 2.95341 0.00050 -0.00013 0.00064 0.00051 2.95392 R22 2.87385 -0.00059 0.00013 -0.00068 -0.00055 2.87330 R23 2.88874 0.00003 -0.00000 0.00006 0.00006 2.88880 R24 2.83445 0.00061 -0.00001 0.00125 0.00123 2.83568 R25 2.06815 0.00013 -0.00009 -0.00024 -0.00033 2.06782 R26 2.06427 0.00001 0.00003 0.00018 0.00021 2.06447 R27 2.06445 0.00005 -0.00006 -0.00019 -0.00025 2.06420 R28 2.06586 -0.00004 0.00000 -0.00007 -0.00006 2.06579 R29 2.59857 -0.00017 0.00001 -0.00020 -0.00019 2.59838 R30 2.04188 -0.00005 0.00001 -0.00003 -0.00002 2.04186 R31 2.76595 0.00011 -0.00002 0.00011 0.00009 2.76604 R32 2.69212 0.00006 -0.00013 -0.00063 -0.00076 2.69135 R33 2.65270 -0.00004 0.00011 0.00056 0.00067 2.65337 R34 2.65151 -0.00007 0.00014 0.00062 0.00076 2.65226 R35 2.61414 0.00013 -0.00003 0.00004 0.00001 2.61415 R36 2.05210 -0.00002 -0.00007 -0.00042 -0.00049 2.05161 R37 2.65356 -0.00012 0.00010 0.00037 0.00048 2.65403 R38 2.05017 -0.00004 -0.00002 -0.00020 -0.00022 2.04995 R39 2.65084 -0.00007 0.00009 0.00036 0.00045 2.65129 R40 2.61701 0.00014 -0.00004 0.00001 -0.00002 2.61699 R41 2.05033 -0.00005 -0.00001 -0.00016 -0.00017 2.05016 R42 2.04962 -0.00003 -0.00001 -0.00010 -0.00011 2.04951 R43 2.63787 -0.00024 0.00007 -0.00001 0.00006 2.63793 R44 2.63837 -0.00014 0.00001 -0.00016 -0.00014 2.63823 R45 2.62106 -0.00014 -0.00002 -0.00031 -0.00033 2.62073 R46 2.04576 0.00005 -0.00001 0.00006 0.00005 2.04580 R47 2.62141 -0.00006 -0.00003 -0.00022 -0.00025 2.62116 R48 2.62796 0.00012 -0.00002 0.00008 0.00006 2.62802 R49 2.04817 -0.00002 -0.00000 -0.00006 -0.00007 2.04811 R50 2.61808 -0.00000 0.00002 0.00012 0.00014 2.61822 R51 2.04869 -0.00000 -0.00003 -0.00015 -0.00017 2.04852 A1 1.55862 0.00025 0.00005 0.00091 0.00096 1.55958 A2 1.86209 -0.00008 -0.00029 -0.00193 -0.00222 1.85987 A3 1.91279 0.00043 -0.00017 0.00035 0.00019 1.91298 A4 2.09907 -0.00012 0.00041 0.00201 0.00242 2.10149 A5 2.26687 -0.00030 -0.00022 -0.00194 -0.00217 2.26470 A6 1.77705 -0.00081 0.00047 0.00009 0.00056 1.77761 A7 1.78128 -0.00071 0.00031 -0.00042 -0.00011 1.78118 A8 1.95566 0.00032 -0.00016 0.00017 0.00001 1.95567 A9 2.02129 0.00093 -0.00054 -0.00005 -0.00059 2.02070 A10 2.11525 -0.00049 0.00027 -0.00010 0.00017 2.11541 A11 2.14662 -0.00044 0.00027 0.00015 0.00042 2.14704 A12 1.93226 0.00016 -0.00007 0.00004 -0.00004 1.93223 A13 2.13999 0.00008 -0.00005 0.00022 0.00017 2.14015 A14 2.21089 -0.00024 0.00012 -0.00028 -0.00016 2.21072 A15 1.95475 0.00076 -0.00010 0.00201 0.00191 1.95667 A16 1.90627 -0.00033 -0.00026 -0.00178 -0.00204 1.90423 A17 1.85981 -0.00025 0.00035 0.00027 0.00062 1.86043 A18 1.92912 -0.00000 0.00009 0.00176 0.00186 1.93097 A19 1.91862 -0.00036 0.00008 -0.00170 -0.00162 1.91700 A20 1.89309 0.00014 -0.00015 -0.00072 -0.00087 1.89222 A21 1.91828 -0.00020 -0.00013 -0.00029 -0.00042 1.91786 A22 1.92443 0.00081 -0.00025 0.00336 0.00311 1.92754 A23 1.86442 -0.00046 0.00037 -0.00129 -0.00092 1.86349 A24 1.91270 -0.00028 -0.00023 -0.00148 -0.00171 1.91099 A25 1.90893 0.00069 0.00004 0.00213 0.00217 1.91109 A26 1.93458 -0.00056 0.00022 -0.00239 -0.00217 1.93241 A27 1.93517 -0.00019 0.00007 0.00136 0.00142 1.93659 A28 1.92876 0.00087 -0.00037 0.00366 0.00329 1.93205 A29 1.88473 -0.00030 0.00015 -0.00217 -0.00202 1.88271 A30 1.92347 -0.00028 0.00005 0.00094 0.00098 1.92445 A31 1.90512 0.00019 -0.00002 -0.00135 -0.00137 1.90376 A32 1.88533 -0.00030 0.00012 -0.00267 -0.00255 1.88279 A33 1.92171 0.00001 0.00017 0.00094 0.00110 1.92281 A34 1.93561 0.00003 -0.00019 -0.00088 -0.00107 1.93454 A35 1.93139 -0.00004 0.00005 0.00012 0.00017 1.93156 A36 1.89561 -0.00002 -0.00006 -0.00045 -0.00051 1.89510 A37 1.88970 0.00001 0.00010 0.00061 0.00071 1.89041 A38 1.88865 -0.00000 -0.00006 -0.00035 -0.00041 1.88824 A39 1.98612 -0.00039 0.00006 -0.00069 -0.00063 1.98549 A40 2.12971 -0.00035 0.00019 -0.00002 0.00016 2.12987 A41 2.16735 0.00074 -0.00025 0.00069 0.00044 2.16779 A42 1.93228 0.00009 -0.00008 -0.00028 -0.00036 1.93193 A43 2.10505 -0.00008 -0.00007 -0.00062 -0.00069 2.10436 A44 2.24568 -0.00001 0.00015 0.00090 0.00105 2.24673 A45 1.99207 -0.00026 0.00012 -0.00011 0.00002 1.99208 A46 2.08820 0.00022 -0.00004 0.00041 0.00037 2.08858 A47 2.20287 0.00004 -0.00008 -0.00031 -0.00039 2.20248 A48 2.11586 -0.00005 -0.00009 -0.00064 -0.00073 2.11514 A49 2.09711 0.00013 -0.00003 0.00020 0.00017 2.09728 A50 2.07021 -0.00008 0.00012 0.00044 0.00056 2.07077 A51 2.11162 0.00004 -0.00007 -0.00024 -0.00031 2.11131 A52 2.09501 -0.00002 0.00014 0.00074 0.00088 2.09589 A53 2.07649 -0.00002 -0.00007 -0.00048 -0.00056 2.07593 A54 2.09325 0.00001 -0.00013 -0.00067 -0.00080 2.09245 A55 2.10197 -0.00001 -0.00011 -0.00061 -0.00072 2.10126 A56 2.08795 -0.00001 0.00024 0.00128 0.00152 2.08947 A57 2.09647 0.00004 -0.00011 -0.00048 -0.00059 2.09588 A58 2.09991 -0.00002 -0.00016 -0.00092 -0.00108 2.09883 A59 2.08680 -0.00002 0.00027 0.00140 0.00167 2.08847 A60 2.09454 0.00000 -0.00020 -0.00107 -0.00126 2.09327 A61 2.08795 -0.00000 0.00025 0.00135 0.00160 2.08956 A62 2.10069 -0.00000 -0.00005 -0.00029 -0.00034 2.10035 A63 2.10994 0.00004 0.00000 0.00015 0.00015 2.11009 A64 2.07895 0.00004 0.00017 0.00111 0.00128 2.08023 A65 2.09428 -0.00008 -0.00017 -0.00126 -0.00143 2.09285 A66 2.10381 -0.00018 0.00016 0.00041 0.00056 2.10437 A67 2.13614 -0.00003 -0.00002 -0.00013 -0.00016 2.13598 A68 2.04251 0.00021 -0.00012 -0.00010 -0.00023 2.04228 A69 2.09399 -0.00011 0.00000 -0.00039 -0.00038 2.09361 A70 2.08724 0.00005 0.00012 0.00085 0.00097 2.08821 A71 2.10188 0.00006 -0.00012 -0.00044 -0.00057 2.10131 A72 2.07209 -0.00009 -0.00012 -0.00089 -0.00101 2.07108 A73 2.07498 -0.00000 0.00001 0.00005 0.00006 2.07504 A74 2.13612 0.00010 0.00010 0.00085 0.00095 2.13706 A75 2.06385 -0.00006 -0.00009 -0.00058 -0.00067 2.06318 A76 2.09770 0.00008 0.00016 0.00114 0.00130 2.09900 A77 2.12164 -0.00002 -0.00007 -0.00056 -0.00063 2.12101 A78 2.08086 -0.00004 0.00001 -0.00003 -0.00002 2.08084 A79 2.12144 -0.00001 -0.00011 -0.00066 -0.00076 2.12068 A80 2.08088 0.00005 0.00010 0.00068 0.00078 2.08166 A81 2.08211 -0.00009 -0.00009 -0.00075 -0.00085 2.08126 A82 2.05195 0.00018 -0.00000 0.00052 0.00052 2.05247 A83 2.14904 -0.00009 0.00009 0.00025 0.00034 2.14938 A84 3.14118 -0.00011 0.00019 -0.00323 -0.00303 3.13815 A85 3.14170 0.00011 -0.00029 0.00290 0.00260 3.14431 D1 -0.00167 0.00004 -0.00008 0.00204 0.00195 0.00028 D2 3.13539 -0.00007 0.00026 -0.00259 -0.00233 3.13306 D3 0.00531 -0.00003 0.00003 -0.00143 -0.00140 0.00391 D4 -3.11802 -0.00002 -0.00010 -0.00163 -0.00173 -3.11975 D5 1.14905 0.00011 0.00260 0.02566 0.02827 1.17732 D6 -0.96137 0.00007 0.00313 0.02554 0.02867 -0.93270 D7 -3.06486 0.00057 0.00279 0.02730 0.03009 -3.03477 D8 0.01146 -0.00002 -0.00010 -0.00157 -0.00168 0.00978 D9 3.06143 0.00004 0.00008 0.00271 0.00280 3.06423 D10 -0.01383 -0.00001 0.00018 0.00126 0.00144 -0.01239 D11 3.13749 0.00005 0.00042 0.00428 0.00470 -3.14099 D12 -3.05226 -0.00009 -0.00008 -0.00385 -0.00392 -3.05619 D13 0.09906 -0.00003 0.00016 -0.00083 -0.00066 0.09840 D14 -1.58842 0.00017 0.00022 0.00562 0.00585 -1.58257 D15 2.55183 -0.00012 0.00036 0.00328 0.00364 2.55547 D16 0.51020 0.00001 0.00048 0.00488 0.00536 0.51557 D17 1.44061 0.00028 0.00047 0.01109 0.01156 1.45216 D18 -0.70233 -0.00001 0.00061 0.00874 0.00935 -0.69298 D19 -2.74396 0.00013 0.00073 0.01034 0.01107 -2.73288 D20 -0.00595 0.00004 0.00001 0.00146 0.00147 -0.00448 D21 3.12795 0.00001 0.00003 0.00064 0.00067 3.12862 D22 -0.00192 -0.00004 0.00010 -0.00075 -0.00066 -0.00257 D23 -3.13566 -0.00002 0.00007 0.00009 0.00016 -3.13550 D24 0.00933 0.00003 -0.00016 -0.00033 -0.00049 0.00884 D25 3.14071 -0.00004 -0.00041 -0.00351 -0.00392 3.13679 D26 -0.00249 -0.00005 0.00011 -0.00204 -0.00192 -0.00441 D27 -3.13943 0.00008 -0.00024 0.00270 0.00246 -3.13697 D28 0.00679 0.00002 -0.00009 0.00090 0.00081 0.00760 D29 3.13878 0.00002 -0.00008 0.00061 0.00053 3.13931 D30 0.94913 -0.00043 0.00482 0.00532 0.01014 0.95927 D31 3.06659 0.00027 0.00428 0.00835 0.01263 3.07922 D32 -1.09252 -0.00017 0.00442 0.00581 0.01023 -1.08229 D33 3.07906 -0.00032 0.00447 0.00569 0.01017 3.08923 D34 -1.08667 0.00038 0.00394 0.00872 0.01266 -1.07401 D35 1.03741 -0.00005 0.00408 0.00618 0.01026 1.04767 D36 -1.11487 -0.00037 0.00440 0.00483 0.00923 -1.10564 D37 1.00259 0.00032 0.00386 0.00786 0.01172 1.01431 D38 3.12666 -0.00011 0.00400 0.00532 0.00932 3.13599 D39 -1.01738 0.00026 -0.00137 0.03653 0.03516 -0.98222 D40 1.12074 0.00037 -0.00151 0.04118 0.03968 1.16041 D41 -3.10379 0.00032 -0.00148 0.03873 0.03725 -3.06654 D42 -3.13113 0.00017 -0.00090 0.03571 0.03481 -3.09632 D43 -0.99301 0.00028 -0.00104 0.04036 0.03932 -0.95369 D44 1.06565 0.00024 -0.00102 0.03791 0.03690 1.10254 D45 1.04345 -0.00015 -0.00093 0.03556 0.03462 1.07807 D46 -3.10162 -0.00004 -0.00107 0.04020 0.03913 -3.06248 D47 -1.04295 -0.00008 -0.00105 0.03776 0.03671 -1.00625 D48 -0.03563 0.00007 0.00115 -0.01132 -0.01017 -0.04579 D49 -3.13491 -0.00002 0.00091 -0.01649 -0.01558 3.13269 D50 2.03974 -0.00006 0.00123 -0.01125 -0.01002 2.02971 D51 -1.05954 -0.00015 0.00099 -0.01643 -0.01544 -1.07498 D52 -2.13261 -0.00031 0.00110 -0.01323 -0.01213 -2.14474 D53 1.05129 -0.00040 0.00086 -0.01840 -0.01755 1.03374 D54 1.01153 0.00038 0.00025 0.00437 0.00462 1.01615 D55 3.11007 0.00037 0.00016 0.00386 0.00401 3.11408 D56 -1.07693 0.00037 -0.00001 0.00292 0.00291 -1.07402 D57 -1.12966 -0.00040 0.00063 -0.00185 -0.00121 -1.13087 D58 0.96888 -0.00040 0.00054 -0.00236 -0.00182 0.96706 D59 3.06506 -0.00041 0.00037 -0.00329 -0.00292 3.06214 D60 3.08567 0.00001 0.00047 0.00167 0.00214 3.08782 D61 -1.09898 0.00001 0.00038 0.00116 0.00154 -1.09744 D62 0.99721 0.00001 0.00021 0.00023 0.00044 0.99764 D63 2.33405 -0.00005 0.00066 0.00044 0.00110 2.33515 D64 -0.81256 -0.00018 0.00104 -0.00467 -0.00364 -0.81620 D65 -1.80419 0.00011 0.00053 0.00529 0.00582 -1.79837 D66 1.33239 -0.00002 0.00091 0.00017 0.00109 1.33347 D67 0.27576 -0.00000 0.00061 0.00258 0.00320 0.27896 D68 -2.87085 -0.00013 0.00099 -0.00253 -0.00154 -2.87239 D69 -0.00795 0.00001 0.00003 0.00064 0.00067 -0.00728 D70 -3.13920 0.00002 0.00001 0.00095 0.00097 -3.13823 D71 3.11352 0.00000 0.00016 0.00084 0.00100 3.11452 D72 -0.01773 0.00001 0.00015 0.00115 0.00130 -0.01643 D73 2.99155 0.00003 0.00040 0.00376 0.00415 2.99570 D74 -0.15298 0.00003 0.00041 0.00376 0.00416 -0.14882 D75 -0.16091 0.00002 0.00041 0.00343 0.00384 -0.15707 D76 2.97775 0.00002 0.00042 0.00343 0.00385 2.98160 D77 3.13234 0.00001 0.00005 0.00054 0.00059 3.13293 D78 -0.02203 0.00001 0.00021 0.00155 0.00176 -0.02027 D79 -0.00636 0.00001 0.00004 0.00054 0.00058 -0.00578 D80 3.12245 0.00001 0.00020 0.00155 0.00176 3.12421 D81 -3.13390 -0.00001 -0.00005 -0.00049 -0.00054 -3.13444 D82 0.00123 -0.00001 -0.00005 -0.00065 -0.00071 0.00052 D83 0.00483 -0.00001 -0.00004 -0.00050 -0.00054 0.00430 D84 3.13996 -0.00001 -0.00004 -0.00066 -0.00070 3.13926 D85 0.00314 -0.00000 -0.00001 -0.00009 -0.00010 0.00304 D86 3.13896 -0.00000 0.00004 0.00012 0.00016 3.13912 D87 -3.12581 -0.00001 -0.00017 -0.00110 -0.00126 -3.12707 D88 0.01001 -0.00001 -0.00012 -0.00089 -0.00100 0.00900 D89 -3.14133 -0.00001 -0.00003 -0.00045 -0.00048 3.14138 D90 0.00170 -0.00001 -0.00003 -0.00042 -0.00045 0.00125 D91 0.00599 -0.00001 -0.00008 -0.00065 -0.00073 0.00526 D92 -3.13416 -0.00001 -0.00008 -0.00062 -0.00070 -3.13486 D93 3.13983 0.00001 0.00004 0.00049 0.00053 3.14035 D94 -0.00006 0.00001 0.00008 0.00071 0.00079 0.00073 D95 -0.00320 0.00001 0.00003 0.00046 0.00050 -0.00271 D96 3.14009 0.00001 0.00008 0.00068 0.00076 3.14085 D97 -0.00011 -0.00000 0.00000 -0.00000 0.00000 -0.00011 D98 -3.13518 0.00000 0.00000 0.00015 0.00015 -3.13502 D99 3.13977 0.00000 -0.00005 -0.00022 -0.00026 3.13951 D100 0.00470 0.00001 -0.00005 -0.00006 -0.00011 0.00459 D101 -3.10164 -0.00001 -0.00023 -0.00235 -0.00258 -3.10422 D102 0.02775 -0.00004 0.00015 -0.00122 -0.00107 0.02668 D103 -0.00015 0.00006 -0.00000 0.00255 0.00255 0.00240 D104 3.12924 0.00004 0.00038 0.00368 0.00406 3.13330 D105 -0.02733 -0.00003 0.00026 0.00144 0.00170 -0.02563 D106 3.09947 0.00003 0.00022 0.00290 0.00312 3.10258 D107 -3.12801 -0.00010 0.00002 -0.00358 -0.00356 -3.13156 D108 -0.00122 -0.00004 -0.00002 -0.00212 -0.00214 -0.00335 D109 3.14083 -0.00002 -0.00005 -0.00098 -0.00103 3.13980 D110 0.00167 -0.00004 0.00002 -0.00131 -0.00129 0.00037 D111 0.01154 0.00001 -0.00043 -0.00213 -0.00256 0.00898 D112 -3.12762 -0.00001 -0.00037 -0.00246 -0.00282 -3.13045 D113 -3.14094 -0.00003 0.00005 -0.00087 -0.00082 3.14143 D114 -0.00093 -0.00000 0.00010 0.00035 0.00045 -0.00048 D115 -0.00179 -0.00001 -0.00002 -0.00054 -0.00055 -0.00234 D116 3.13823 0.00002 0.00003 0.00068 0.00071 3.13894 D117 0.00041 0.00003 -0.00001 0.00102 0.00102 0.00143 D118 3.14033 0.00003 -0.00002 0.00116 0.00114 3.14146 D119 -3.13959 0.00000 -0.00005 -0.00021 -0.00027 -3.13985 D120 0.00033 0.00001 -0.00007 -0.00008 -0.00015 0.00018 D121 3.12813 0.00005 -0.00002 0.00175 0.00173 3.12986 D122 0.00110 -0.00000 0.00003 0.00032 0.00035 0.00145 D123 -0.01183 0.00005 -0.00000 0.00162 0.00162 -0.01021 D124 -3.13886 -0.00001 0.00004 0.00019 0.00023 -3.13863 Item Value Threshold Converged? Maximum Force 0.000930 0.000002 NO RMS Force 0.000230 0.000001 NO Maximum Displacement 0.158639 0.000006 NO RMS Displacement 0.045751 0.000004 NO Predicted change in Energy=-6.051994D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.949496 7.977113 6.660588 2 9 0 -2.038805 10.789150 2.924823 3 9 0 2.301000 9.617453 -0.118262 4 8 0 1.124934 8.352467 4.350215 5 7 0 1.173264 11.115690 5.054765 6 7 0 2.243031 10.822376 5.840850 7 7 0 2.746529 12.500754 4.390886 8 7 0 -0.467933 7.341141 6.491548 9 7 0 3.669802 4.263920 12.121331 10 6 0 3.149295 11.683721 5.399789 11 6 0 1.498951 12.106867 4.197879 12 6 0 -0.035682 10.327310 5.140214 13 6 0 -0.026909 9.135993 4.147651 14 6 0 -1.315582 8.275667 4.354035 15 6 0 -1.310587 7.054188 3.434879 16 6 0 -1.443711 7.847586 5.786536 17 6 0 -2.184907 7.306376 8.038827 18 6 0 -0.863728 7.030957 7.775655 19 6 0 2.900689 4.739064 11.380340 20 6 0 0.100718 6.449092 8.710411 21 6 0 -0.213226 6.281644 10.068683 22 6 0 0.698002 5.721845 10.946145 23 6 0 1.959244 5.315645 10.480568 24 6 0 2.286290 5.482605 9.126469 25 6 0 1.365282 6.042651 8.257040 26 6 0 0.045764 9.662785 2.723191 27 6 0 1.150122 9.380625 1.917338 28 6 0 1.223764 9.904407 0.635334 29 6 0 0.230474 10.713675 0.103929 30 6 0 -0.876658 11.001007 0.894948 31 6 0 -0.948141 10.475604 2.174974 32 1 0 4.139424 11.725808 5.832411 33 1 0 0.799931 12.505897 3.474657 34 1 0 1.027968 7.937755 5.225037 35 1 0 -2.179705 8.901841 4.112025 36 1 0 -2.742375 7.137465 8.948880 37 1 0 -1.178567 6.602739 10.447741 38 1 0 0.446477 5.598953 11.994188 39 1 0 3.260527 5.169819 8.765878 40 1 0 1.616251 6.165916 7.209149 41 1 0 1.949752 8.760807 2.302595 42 1 0 0.325537 11.106105 -0.901858 43 1 0 -1.683952 11.627634 0.533378 44 1 0 -0.897384 10.973414 4.958506 45 1 0 -0.093570 9.955099 6.165477 46 1 0 -0.424497 6.443883 3.624272 47 1 0 -2.198361 6.439660 3.600378 48 1 0 -1.298603 7.360834 2.385666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.763702 0.000000 3 F 8.729904 5.428365 0.000000 4 O 4.698904 4.240097 4.790679 0.000000 5 N 5.424618 3.867903 5.502427 2.852039 0.000000 6 N 5.977444 5.180583 6.079984 3.093959 1.359546 7 N 7.619684 5.289456 5.370692 4.454156 2.198704 8 N 2.567331 5.203647 7.519187 2.854000 4.359483 9 N 9.350006 12.638932 13.429131 9.142363 10.154595 10 C 7.247332 5.817396 5.952978 4.036942 2.084802 11 C 6.550457 3.984065 5.046735 3.776058 1.350096 12 C 4.040455 3.022211 5.797891 2.423042 1.445820 13 C 4.024844 2.876798 4.883541 1.407725 2.486457 14 C 2.842358 2.980486 5.906055 2.441728 3.840717 15 C 3.734034 3.839323 5.677913 2.907771 5.028851 16 C 1.745890 4.146847 7.212622 2.985944 4.250241 17 C 1.712900 6.189031 9.591795 5.065098 5.890060 18 C 2.547354 6.247832 8.889284 4.175500 5.313908 19 C 8.184478 11.510774 12.505045 8.101397 9.146489 20 C 3.980003 7.542327 9.634584 4.866535 6.024221 21 C 4.687953 8.642054 11.010122 6.227347 7.101389 22 C 6.062711 9.874680 11.839191 7.113981 8.001736 23 C 6.765456 10.150515 11.443668 6.891994 7.981079 24 C 6.302110 9.237222 10.127300 5.691875 7.039122 25 C 4.990803 7.908831 9.154258 4.544920 6.002263 26 C 5.226487 2.377979 3.627947 2.351329 2.969583 27 C 6.424573 3.628805 2.350377 2.641332 3.585308 28 C 7.578539 4.082755 1.345617 4.027236 4.582698 29 C 7.784007 3.621155 2.353327 4.940275 5.055813 30 C 6.832510 2.348586 3.610862 4.791660 4.638901 31 C 5.510773 1.360196 4.068448 3.679270 3.633629 32 H 8.061723 6.892163 6.575369 4.760618 3.126513 33 H 6.687171 3.362731 4.848235 4.257137 2.137474 34 H 4.228779 4.777713 5.743939 0.972986 3.185808 35 H 2.818311 2.234108 6.203558 3.358451 4.127019 36 H 2.446260 7.079483 10.667662 6.130255 6.806073 37 H 4.400866 8.652188 11.525463 6.748888 7.414987 38 H 6.755409 10.740957 12.895698 8.153064 8.894840 39 H 7.132849 9.683891 9.981487 5.847058 7.313167 40 H 4.942408 7.286232 8.128526 3.632616 5.416444 41 H 6.603704 4.517735 2.591865 2.244953 3.704435 42 H 8.815159 4.509331 2.594718 5.983798 6.016651 43 H 7.243660 2.558903 4.510577 5.760626 5.372961 44 H 4.010744 2.339373 6.151574 3.365881 2.077761 45 H 3.509113 3.870584 6.733004 2.710785 2.045854 46 H 4.236228 4.687917 5.613059 2.563284 5.140519 47 H 3.506116 4.404532 6.646118 3.907093 5.945447 48 H 4.623873 3.548512 4.931442 3.273579 5.228112 6 7 8 9 10 6 N 0.000000 7 N 2.274392 0.000000 8 N 4.460015 6.431730 0.000000 9 N 9.192033 11.333916 7.634435 0.000000 10 C 1.325807 1.359283 5.756239 10.025144 0.000000 11 C 2.214255 1.322440 5.642845 11.358059 2.085012 12 C 2.434854 3.609162 3.306078 9.961491 3.471500 13 C 3.295973 4.367234 2.984937 10.048997 4.259934 14 C 4.621696 5.861183 2.482098 10.063750 5.713455 15 C 5.711054 6.858515 3.183651 10.394437 6.721905 16 C 4.737551 6.415444 1.306014 8.894960 5.996767 17 C 6.066301 8.037917 2.311554 7.758930 7.387787 18 C 5.269752 7.376266 1.379057 6.862527 6.587664 19 C 8.253796 10.446055 6.482184 1.168916 9.168264 20 C 5.652389 7.891846 2.458143 5.398862 6.903289 21 C 6.672782 8.926078 3.739426 4.833474 7.892247 22 C 7.380147 9.649948 4.881081 3.512577 8.503815 23 C 7.206359 9.451447 5.089804 2.593113 8.233039 24 C 6.269794 8.478914 4.240602 3.516888 7.286066 25 C 5.427171 7.652587 2.857221 4.838124 6.570256 26 C 3.986531 4.257864 4.455831 11.428317 4.569493 27 C 4.320537 4.289774 5.263174 11.689779 4.629083 28 C 5.383211 4.812899 6.612671 13.027905 5.438166 29 C 6.080663 5.282252 7.256958 14.065784 6.124267 30 C 5.850325 5.253408 6.699523 13.859665 6.080130 31 C 4.872625 4.760470 5.356143 12.603191 5.352379 32 H 2.100611 2.149115 6.394334 9.769894 1.081336 33 H 3.242784 2.151451 6.114231 12.285411 3.146683 34 H 3.190086 4.946739 2.048833 8.248347 4.308461 35 H 5.122293 6.107186 3.320856 10.948791 6.147800 36 H 6.934890 8.925707 3.354556 7.709586 8.244772 37 H 7.122929 9.320861 4.086772 5.637167 8.368309 38 H 8.268937 10.523084 5.843835 3.491175 9.371005 39 H 6.445347 8.552624 4.877359 3.499604 7.333066 40 H 4.893640 7.024978 2.497984 5.653688 6.005846 41 H 4.105523 4.356950 5.040633 10.935636 4.424357 42 H 7.015796 5.984930 8.334687 15.086519 6.929503 43 H 6.651233 5.939012 7.439927 14.736608 6.858964 44 H 3.265509 3.991624 3.965861 10.825089 4.132176 45 H 2.513416 4.206625 2.660685 9.056748 3.753743 46 H 5.585708 6.879593 3.004702 9.680679 6.586377 47 H 6.629772 7.862168 3.487967 10.572408 7.702953 48 H 6.038521 6.841255 4.189113 11.360418 6.896092 11 12 13 14 15 11 C 0.000000 12 C 2.531782 0.000000 13 C 3.340189 1.550643 0.000000 14 C 4.756477 2.542727 1.563149 0.000000 15 C 5.831401 3.904725 2.547506 1.528687 0.000000 16 C 5.415216 2.923920 2.520568 1.500577 2.485456 17 C 7.167176 4.706078 4.810999 3.908062 4.693013 18 C 6.644366 4.300832 4.277132 3.668918 4.363778 19 C 10.384466 8.876370 8.956317 8.924879 9.285742 20 C 7.370782 5.273091 5.296650 4.931561 5.494466 21 C 8.445775 6.378773 6.575762 6.152115 6.768189 22 C 9.324651 7.446975 7.642082 7.350676 7.888516 23 C 9.263085 7.590514 7.658048 7.551201 7.959652 24 C 8.294078 6.689764 6.594449 6.599303 6.913869 25 C 7.298587 5.480475 5.328606 5.235155 5.606846 26 C 3.203123 2.508032 1.520486 2.537126 3.025056 27 C 3.571407 3.562201 2.533682 3.638423 3.710840 28 C 4.197414 4.696700 3.806706 4.788508 4.731188 29 C 4.506711 5.058091 4.348220 5.137857 5.182851 30 C 4.216135 4.379884 3.844532 4.425540 4.713483 31 C 3.569513 3.105997 2.556302 3.118179 3.663989 32 H 3.128737 4.457179 5.186896 6.621643 7.568013 33 H 1.082083 2.866805 3.534521 4.810774 5.846110 34 H 4.319534 2.616968 1.925954 2.522906 3.074767 35 H 4.879762 2.772358 2.165786 1.094244 2.151212 36 H 8.078107 5.657493 5.866828 4.944071 5.697469 37 H 8.747874 6.583955 6.887295 6.320658 7.028618 38 H 10.209949 8.340671 8.619912 8.285022 8.858146 39 H 8.490724 7.114081 6.918511 7.074704 7.270865 40 H 6.661562 4.932198 4.571007 4.604169 4.858037 41 H 3.871878 3.801047 2.729869 3.886666 3.850250 42 H 5.327828 6.102757 5.431676 6.191047 6.156478 43 H 4.877408 5.062665 4.692231 5.095959 5.429044 44 H 2.757842 1.092245 2.188910 2.796089 4.225223 45 H 3.322299 1.092271 2.178761 2.755926 4.165643 46 H 6.008167 4.186916 2.771184 2.163798 1.092473 47 H 6.792964 4.707663 3.504985 2.172146 1.092326 48 H 5.799590 4.240575 2.805884 2.170641 1.093171 16 17 18 19 20 16 C 0.000000 17 C 2.432097 0.000000 18 C 2.227074 1.375002 0.000000 19 C 7.734815 6.604551 5.693625 0.000000 20 C 3.590277 2.531806 1.463725 4.229959 0.000000 21 C 4.722611 3.009638 2.498520 3.714359 1.404102 22 C 5.977230 4.390262 3.768923 2.450758 2.425725 23 C 6.326513 5.205680 4.269429 1.424203 2.805758 24 C 5.537255 4.949819 3.760944 2.451587 2.425680 25 C 4.153507 3.774714 2.485350 3.716425 1.403518 26 C 3.859736 6.227724 5.768976 10.360495 6.795413 27 C 4.903965 7.273071 6.625437 10.684427 7.472682 28 C 6.154739 8.554561 7.974868 12.039435 8.854790 29 C 6.580987 8.966960 8.579923 13.037771 9.605990 30 C 5.847499 8.148424 7.943902 12.783729 9.097068 31 C 4.493934 6.779260 6.575739 11.509133 7.747570 32 H 6.798096 8.024763 7.130873 9.007140 7.241393 33 H 5.663795 7.534981 7.158304 11.279925 8.036598 34 H 2.536259 4.317247 3.302491 7.185156 3.901762 35 H 2.111191 4.238551 4.319050 9.796302 5.688714 36 H 3.491592 1.080507 2.217457 6.596097 2.934944 37 H 4.831851 2.703829 2.724434 4.580759 2.162982 38 H 6.867612 5.048203 4.643629 2.671961 3.409615 39 H 6.178736 5.894594 4.631831 2.674032 3.409401 40 H 3.770306 4.054358 2.686916 4.591788 2.151933 41 H 4.948475 7.219081 6.392373 9.974174 7.058545 42 H 7.647405 10.033750 9.660249 14.072065 10.683353 43 H 6.476276 8.675021 8.617005 13.642871 9.842064 44 H 3.279467 4.959159 4.845661 9.722779 5.961752 45 H 2.531420 3.859905 3.425846 7.960364 4.336649 46 H 2.772105 4.830242 4.215633 8.609290 5.113188 47 H 2.707589 4.522301 4.423100 9.456223 5.603418 48 H 3.438590 5.722476 5.417556 10.267029 6.541542 21 22 23 24 25 21 C 0.000000 22 C 1.383347 0.000000 23 C 2.412971 1.404455 0.000000 24 C 2.788155 2.427162 1.403004 0.000000 25 C 2.414717 2.789169 2.413588 1.384851 0.000000 26 C 8.090454 9.141848 9.095929 7.968426 6.743143 27 C 8.826485 9.752458 9.513551 8.273874 7.167997 28 C 10.206734 11.139258 10.886978 9.632271 8.545384 29 C 10.914948 11.945317 11.823790 10.629990 9.464643 30 C 10.337792 11.461922 11.499991 10.402640 9.154888 31 C 8.968837 10.111451 10.201027 9.149582 7.873660 32 H 8.156622 8.604721 8.212718 7.298116 6.772958 33 H 9.124089 10.092417 10.105767 9.136677 8.060047 34 H 5.267274 6.144120 5.946709 4.778316 3.591412 35 H 6.798107 8.068381 8.399408 7.535312 6.158170 36 H 2.895338 4.222468 5.269755 5.296939 4.306983 37 H 1.085666 2.132110 3.391688 3.873718 3.403533 38 H 2.146821 1.084786 2.158651 3.409144 3.873931 39 H 3.873037 3.409521 2.157491 1.084896 2.147721 40 H 3.396661 3.873695 3.397467 2.142890 1.084552 41 H 8.434266 9.247330 8.874034 7.577936 6.571559 42 H 11.996603 13.019376 12.874706 11.663432 10.516894 43 H 11.030172 12.205645 12.331288 11.285628 10.007238 44 H 6.970989 8.122564 8.406179 7.593199 6.349205 45 H 5.361307 6.434424 6.660224 5.868083 4.670132 46 H 6.449914 7.442524 7.346016 6.208590 4.982654 47 H 6.767917 7.928712 8.117026 7.180928 5.877216 48 H 7.833993 8.941729 8.962355 7.862418 6.580799 26 27 28 29 30 26 C 0.000000 27 C 1.395930 0.000000 28 C 2.409401 1.386832 0.000000 29 C 2.828255 2.431302 1.387059 0.000000 30 C 2.446257 2.789042 2.383633 1.390688 0.000000 31 C 1.396089 2.380770 2.722853 2.394794 1.385505 32 H 5.539076 5.455604 6.231226 7.008553 7.075659 33 H 3.035911 3.509303 3.874163 3.859813 3.424988 34 H 3.193694 3.610771 4.997142 5.879411 5.635670 35 H 2.731411 4.016669 4.967506 5.015629 4.056354 36 H 7.273937 8.344212 9.617758 9.993011 9.125441 37 H 8.398306 9.268615 10.628054 11.219610 10.521015 38 H 10.130482 10.786058 12.172290 12.945474 12.414748 39 H 8.187522 8.311871 9.626550 10.721237 10.633465 40 H 5.900707 6.209259 7.572675 8.549073 8.334376 41 H 2.148403 1.082592 2.148171 3.406427 3.871506 42 H 3.911832 3.406624 2.147988 1.083811 2.164448 43 H 3.412892 3.872515 3.381526 2.164434 1.084029 44 H 2.757519 3.997245 4.932734 4.990637 4.063705 45 H 3.457484 4.463572 5.685105 6.117418 5.430066 46 H 3.375562 3.743996 4.860632 5.572515 5.331138 47 H 4.024187 4.763847 5.701482 6.032545 5.465540 48 H 2.687047 3.208604 3.986949 4.334275 3.956151 31 32 33 34 35 31 C 0.000000 32 H 6.389301 0.000000 33 H 2.977755 4.161701 0.000000 34 H 4.432670 4.939576 4.897322 0.000000 35 H 2.783100 7.132034 4.719501 3.529508 0.000000 36 H 7.761974 8.838802 8.446012 5.359380 5.179265 37 H 9.137333 8.707935 9.348028 5.824749 6.813916 38 H 11.051861 9.441594 10.973295 7.185369 8.940604 39 H 9.450093 7.235930 9.373879 5.018301 8.073566 40 H 7.105803 6.258930 7.403254 2.724370 5.611305 41 H 3.369658 5.103479 4.089195 3.172974 4.510692 42 H 3.389201 7.764030 4.619346 6.933303 6.022793 43 H 2.136218 7.874078 3.948689 6.556019 4.525752 44 H 2.828152 5.167131 2.726022 3.604614 2.579204 45 H 4.114041 4.600498 3.813847 2.492379 3.110945 46 H 4.316184 7.321475 6.186245 2.627500 3.059447 47 H 4.459111 8.549436 6.767924 3.910626 2.514849 48 H 3.141498 7.778508 5.662281 3.715884 2.476158 36 37 38 39 40 36 H 0.000000 37 H 2.231146 0.000000 38 H 4.670085 2.457610 0.000000 39 H 6.319807 4.958577 4.304070 0.000000 40 H 4.792513 4.300034 4.958468 2.473714 0.000000 41 H 8.296047 8.988161 10.304568 7.509151 5.560482 42 H 11.054376 12.302685 14.023243 11.718310 9.584355 43 H 9.597007 11.126526 13.123790 11.572610 9.235130 44 H 5.834516 7.022362 8.954976 8.091108 5.873311 45 H 4.764720 5.545568 7.296679 6.396168 4.286099 46 H 5.848509 6.866847 8.457422 6.452810 4.134400 47 H 5.421195 6.924808 8.840701 7.621965 5.258272 48 H 6.723849 8.098529 9.923367 8.142071 5.761093 41 42 43 44 45 41 H 0.000000 42 H 4.290340 0.000000 43 H 4.955061 2.523875 0.000000 44 H 4.478356 5.988073 4.541856 0.000000 45 H 4.530270 7.172705 6.086643 1.771965 0.000000 46 H 3.570998 6.541003 6.165316 4.745572 4.346938 47 H 4.927352 6.958153 6.048651 4.908358 4.834065 48 H 3.538168 5.241441 4.667445 4.453225 4.740177 46 47 48 46 H 0.000000 47 H 1.774029 0.000000 48 H 1.771723 1.770212 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): 0.2391310 0.0720471 0.0645508 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 3124.5822179776 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 : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-22563.chk" B after Tr= 0.004456 0.002840 -0.000160 Rot= 1.000000 0.000094 0.000228 -0.000063 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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 3.38D-15 for 1625 133. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2401 612. Error on total polarization charges = 0.00495 SCF Done: E(RM06L) = -1795.27792520 A.U. after 11 cycles NFock= 11 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 -0.000074168 0.000255808 -0.000247984 2 9 -0.000096712 0.000615908 0.000094062 3 9 -0.000450127 0.000106347 0.000260237 4 8 -0.000365559 -0.000343206 0.000838695 5 7 0.000773692 -0.000366411 0.000739956 6 7 -0.000212468 -0.000974980 0.000631003 7 7 -0.000469370 0.000418911 -0.000522291 8 7 0.000020388 -0.000188199 -0.000673626 9 7 -0.000120190 0.000133801 -0.000227970 10 6 -0.001796634 0.000058042 -0.000806407 11 6 0.001319978 0.000595178 0.000231981 12 6 0.001017084 0.000146727 -0.000164908 13 6 -0.000461822 0.000146197 0.000166624 14 6 -0.000019149 0.000031944 0.000296338 15 6 0.000133613 0.000034638 0.000157525 16 6 -0.000250108 -0.000444798 0.000116183 17 6 0.000020410 0.000006554 -0.000146672 18 6 0.000472142 -0.000174883 -0.000092182 19 6 0.000314987 -0.000328639 0.000573194 20 6 0.000184432 -0.000048212 0.000029009 21 6 0.000298983 -0.000096785 -0.000426851 22 6 0.000285155 -0.000024577 -0.000413426 23 6 0.000051481 0.000035191 -0.000049894 24 6 -0.000454978 0.000081828 0.000336968 25 6 -0.000388944 0.000130321 0.000127261 26 6 -0.000120494 -0.000643888 -0.000236412 27 6 -0.000040025 0.000000416 0.000193518 28 6 0.000439589 0.000018624 -0.000245395 29 6 0.000074039 -0.000063747 -0.000012842 30 6 0.000023063 -0.000061028 0.000098380 31 6 0.000039305 -0.000121852 -0.000037240 32 1 -0.000151872 -0.000030212 -0.000058080 33 1 0.000105036 0.000075926 -0.000211954 34 1 0.000068544 0.000661490 0.000017926 35 1 0.000110418 -0.000114839 0.000069389 36 1 0.000062546 0.000008052 -0.000038512 37 1 -0.000128328 0.000080595 -0.000027767 38 1 0.000155644 -0.000066536 0.000043991 39 1 0.000014804 -0.000018097 0.000146784 40 1 -0.000121049 0.000086107 0.000020022 41 1 0.000038820 0.000000789 0.000081904 42 1 0.000053617 -0.000019335 0.000020606 43 1 -0.000084309 0.000023962 0.000035357 44 1 -0.000341560 0.000315223 -0.000380922 45 1 0.000183370 0.000062620 -0.000138757 46 1 -0.000143001 0.000018579 -0.000143693 47 1 -0.000121933 -0.000082173 -0.000013926 48 1 0.000151660 0.000062619 -0.000009202 ------------------------------------------------------------------- Cartesian Forces: Max 0.001796634 RMS 0.000347522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001506717 RMS 0.000328073 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= 7.79D-05 DEPred=-6.05D-05 R=-1.29D+00 Trust test=-1.29D+00 RLast= 1.34D-01 DXMaxT set to 1.88D-01 ITU= -1 1 0 Eigenvalues --- 0.00205 0.00384 0.00423 0.00635 0.00796 Eigenvalues --- 0.01076 0.01209 0.01274 0.01412 0.01536 Eigenvalues --- 0.01688 0.01703 0.01757 0.01783 0.01805 Eigenvalues --- 0.01973 0.02047 0.02049 0.02124 0.02132 Eigenvalues --- 0.02154 0.02168 0.02173 0.02174 0.02195 Eigenvalues --- 0.02201 0.02209 0.02217 0.02230 0.02235 Eigenvalues --- 0.02244 0.02254 0.02258 0.02319 0.02356 Eigenvalues --- 0.02426 0.02473 0.02515 0.04215 0.04440 Eigenvalues --- 0.04852 0.05314 0.05404 0.05582 0.05637 Eigenvalues --- 0.05867 0.06362 0.07294 0.09490 0.12564 Eigenvalues --- 0.15077 0.15997 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16084 0.16434 Eigenvalues --- 0.17244 0.17805 0.19183 0.21754 0.22021 Eigenvalues --- 0.22385 0.22788 0.23321 0.23505 0.23727 Eigenvalues --- 0.23767 0.24396 0.24619 0.24903 0.24979 Eigenvalues --- 0.24993 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.26351 0.27481 0.28061 0.29141 0.29550 Eigenvalues --- 0.30202 0.32006 0.33479 0.33744 0.34421 Eigenvalues --- 0.34432 0.34477 0.34535 0.34616 0.34836 Eigenvalues --- 0.35249 0.35391 0.35399 0.35438 0.35490 Eigenvalues --- 0.35533 0.35670 0.35693 0.35924 0.36015 Eigenvalues --- 0.36570 0.38406 0.41424 0.41753 0.42270 Eigenvalues --- 0.42971 0.43048 0.44105 0.45142 0.45469 Eigenvalues --- 0.46357 0.46660 0.46701 0.46931 0.47160 Eigenvalues --- 0.47671 0.48025 0.48461 0.48596 0.51098 Eigenvalues --- 0.52347 0.52875 0.53537 0.55291 0.58366 Eigenvalues --- 0.62061 0.63770 1.22283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-2.23530769D-04. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.35787 0.34588 0.29625 Iteration 1 RMS(Cart)= 0.05493242 RMS(Int)= 0.00031612 Iteration 2 RMS(Cart)= 0.00087273 RMS(Int)= 0.00000121 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29925 -0.00033 0.00090 -0.00178 -0.00088 3.29837 R2 3.23691 0.00031 0.00079 -0.00078 0.00001 3.23693 R3 2.57040 0.00027 0.00080 -0.00094 -0.00014 2.57025 R4 2.54285 -0.00053 -0.00242 0.00317 0.00075 2.54359 R5 2.66021 -0.00030 -0.00195 0.00251 0.00056 2.66078 R6 1.83868 -0.00027 -0.00112 0.00153 0.00041 1.83908 R7 2.56917 -0.00091 -0.00059 0.00010 -0.00049 2.56868 R8 2.55131 0.00079 0.00165 -0.00170 -0.00005 2.55126 R9 2.73220 -0.00048 -0.00240 0.00311 0.00071 2.73291 R10 2.50541 -0.00005 -0.00007 0.00005 -0.00003 2.50539 R11 2.56867 -0.00005 -0.00039 0.00050 0.00011 2.56879 R12 2.49905 -0.00149 -0.00219 0.00208 -0.00011 2.49894 R13 2.46801 -0.00020 -0.00062 0.00092 0.00031 2.46831 R14 2.60604 -0.00028 -0.00055 0.00064 0.00009 2.60613 R15 2.20893 -0.00028 -0.00030 0.00035 0.00005 2.20898 R16 2.04343 -0.00016 -0.00015 -0.00001 -0.00016 2.04327 R17 2.04484 0.00010 0.00043 -0.00054 -0.00010 2.04474 R18 2.93029 -0.00022 -0.00028 0.00025 -0.00003 2.93026 R19 2.06404 0.00052 0.00083 -0.00067 0.00016 2.06420 R20 2.06409 -0.00016 0.00046 -0.00081 -0.00035 2.06375 R21 2.95392 -0.00011 -0.00000 0.00032 0.00031 2.95424 R22 2.87330 -0.00029 0.00003 -0.00076 -0.00074 2.87257 R23 2.88880 -0.00002 -0.00003 0.00005 0.00001 2.88881 R24 2.83568 -0.00077 -0.00075 0.00076 0.00000 2.83568 R25 2.06782 -0.00017 0.00045 -0.00066 -0.00021 2.06761 R26 2.06447 -0.00015 -0.00020 0.00016 -0.00005 2.06443 R27 2.06420 0.00014 0.00030 -0.00025 0.00005 2.06425 R28 2.06579 0.00003 0.00003 -0.00004 -0.00002 2.06578 R29 2.59838 0.00027 0.00009 -0.00004 0.00004 2.59842 R30 2.04186 -0.00007 -0.00002 -0.00006 -0.00008 2.04179 R31 2.76604 0.00015 -0.00001 0.00021 0.00020 2.76624 R32 2.69135 0.00042 0.00083 -0.00078 0.00004 2.69139 R33 2.65337 -0.00035 -0.00072 0.00072 0.00000 2.65337 R34 2.65226 -0.00055 -0.00083 0.00072 -0.00010 2.65216 R35 2.61415 0.00023 0.00006 0.00011 0.00017 2.61432 R36 2.05161 0.00013 0.00049 -0.00056 -0.00008 2.05154 R37 2.65403 -0.00044 -0.00057 0.00042 -0.00015 2.65389 R38 2.04995 0.00001 0.00020 -0.00028 -0.00008 2.04987 R39 2.65129 -0.00032 -0.00051 0.00045 -0.00006 2.65123 R40 2.61699 0.00027 0.00011 0.00009 0.00019 2.61718 R41 2.05016 -0.00003 0.00013 -0.00024 -0.00011 2.05005 R42 2.04951 -0.00004 0.00009 -0.00018 -0.00008 2.04943 R43 2.63793 -0.00018 -0.00021 0.00005 -0.00016 2.63777 R44 2.63823 0.00024 0.00005 0.00001 0.00006 2.63829 R45 2.62073 -0.00006 0.00026 -0.00045 -0.00020 2.62054 R46 2.04580 0.00006 -0.00001 0.00009 0.00008 2.04589 R47 2.62116 -0.00011 0.00023 -0.00040 -0.00018 2.62098 R48 2.62802 0.00009 0.00002 0.00010 0.00012 2.62814 R49 2.04811 -0.00002 0.00005 -0.00010 -0.00005 2.04806 R50 2.61822 -0.00008 -0.00015 0.00016 0.00001 2.61823 R51 2.04852 0.00006 0.00017 -0.00019 -0.00001 2.04851 A1 1.55958 -0.00049 -0.00076 0.00066 -0.00009 1.55949 A2 1.85987 -0.00044 0.00216 -0.00383 -0.00167 1.85821 A3 1.91298 0.00054 0.00029 0.00068 0.00098 1.91396 A4 2.10149 -0.00040 -0.00258 0.00292 0.00035 2.10183 A5 2.26470 -0.00014 0.00195 -0.00305 -0.00109 2.26361 A6 1.77761 -0.00129 -0.00154 -0.00022 -0.00176 1.77585 A7 1.78118 -0.00082 -0.00071 -0.00085 -0.00155 1.77962 A8 1.95567 -0.00006 0.00040 -0.00033 0.00008 1.95574 A9 2.02070 0.00136 0.00173 0.00030 0.00203 2.02274 A10 2.11541 -0.00071 -0.00078 -0.00035 -0.00113 2.11429 A11 2.14704 -0.00066 -0.00094 0.00004 -0.00091 2.14613 A12 1.93223 0.00020 0.00021 0.00010 0.00031 1.93253 A13 2.14015 0.00009 0.00002 0.00037 0.00039 2.14054 A14 2.21072 -0.00030 -0.00020 -0.00051 -0.00071 2.21001 A15 1.95667 0.00030 -0.00097 0.00242 0.00145 1.95811 A16 1.90423 -0.00008 0.00197 -0.00299 -0.00101 1.90321 A17 1.86043 -0.00018 -0.00127 0.00087 -0.00040 1.86004 A18 1.93097 -0.00020 -0.00142 0.00190 0.00048 1.93145 A19 1.91700 -0.00001 0.00085 -0.00172 -0.00087 1.91612 A20 1.89222 0.00017 0.00093 -0.00063 0.00030 1.89252 A21 1.91786 -0.00035 0.00059 -0.00166 -0.00107 1.91679 A22 1.92754 -0.00053 -0.00138 0.00221 0.00083 1.92837 A23 1.86349 0.00049 -0.00033 -0.00021 -0.00053 1.86296 A24 1.91099 0.00103 0.00168 -0.00028 0.00141 1.91239 A25 1.91109 -0.00053 -0.00148 0.00204 0.00055 1.91164 A26 1.93241 -0.00015 0.00085 -0.00211 -0.00126 1.93115 A27 1.93659 0.00018 -0.00110 0.00106 -0.00003 1.93656 A28 1.93205 -0.00013 -0.00119 0.00262 0.00142 1.93347 A29 1.88271 -0.00000 0.00092 -0.00147 -0.00055 1.88216 A30 1.92445 -0.00047 -0.00075 -0.00040 -0.00115 1.92330 A31 1.90376 -0.00011 0.00092 -0.00185 -0.00093 1.90283 A32 1.88279 0.00055 0.00134 -0.00008 0.00126 1.88404 A33 1.92281 0.00019 -0.00112 0.00185 0.00073 1.92355 A34 1.93454 0.00004 0.00116 -0.00135 -0.00019 1.93435 A35 1.93156 -0.00013 -0.00024 -0.00005 -0.00028 1.93128 A36 1.89510 -0.00007 0.00049 -0.00067 -0.00018 1.89491 A37 1.89041 -0.00009 -0.00071 0.00065 -0.00006 1.89036 A38 1.88824 0.00006 0.00042 -0.00045 -0.00003 1.88821 A39 1.98549 0.00056 0.00026 -0.00007 0.00019 1.98568 A40 2.12987 0.00095 -0.00058 0.00156 0.00097 2.13084 A41 2.16779 -0.00151 0.00034 -0.00155 -0.00121 2.16658 A42 1.93193 0.00031 0.00042 -0.00007 0.00034 1.93227 A43 2.10436 -0.00013 0.00062 -0.00107 -0.00046 2.10391 A44 2.24673 -0.00019 -0.00105 0.00117 0.00012 2.24685 A45 1.99208 -0.00033 -0.00032 -0.00020 -0.00052 1.99156 A46 2.08858 0.00023 -0.00014 0.00066 0.00053 2.08910 A47 2.20248 0.00009 0.00046 -0.00046 -0.00000 2.20247 A48 2.11514 0.00013 0.00070 -0.00082 -0.00013 2.11501 A49 2.09728 0.00014 -0.00003 0.00033 0.00030 2.09758 A50 2.07077 -0.00027 -0.00067 0.00049 -0.00018 2.07059 A51 2.11131 0.00016 0.00037 -0.00027 0.00010 2.11142 A52 2.09589 -0.00017 -0.00093 0.00098 0.00005 2.09594 A53 2.07593 0.00001 0.00055 -0.00070 -0.00015 2.07578 A54 2.09245 0.00020 0.00084 -0.00088 -0.00003 2.09241 A55 2.10126 0.00008 0.00074 -0.00080 -0.00006 2.10119 A56 2.08947 -0.00028 -0.00158 0.00168 0.00010 2.08957 A57 2.09588 0.00015 0.00066 -0.00066 -0.00000 2.09588 A58 2.09883 0.00030 0.00109 -0.00113 -0.00004 2.09880 A59 2.08847 -0.00045 -0.00175 0.00179 0.00004 2.08851 A60 2.09327 0.00030 0.00131 -0.00139 -0.00008 2.09319 A61 2.08956 -0.00030 -0.00166 0.00177 0.00012 2.08967 A62 2.10035 0.00000 0.00035 -0.00039 -0.00004 2.10032 A63 2.11009 0.00007 -0.00010 0.00025 0.00015 2.11023 A64 2.08023 -0.00018 -0.00125 0.00145 0.00020 2.08043 A65 2.09285 0.00011 0.00135 -0.00170 -0.00035 2.09250 A66 2.10437 -0.00062 -0.00075 0.00010 -0.00065 2.10372 A67 2.13598 0.00050 0.00016 0.00031 0.00048 2.13645 A68 2.04228 0.00011 0.00045 -0.00031 0.00015 2.04243 A69 2.09361 0.00001 0.00024 -0.00043 -0.00020 2.09341 A70 2.08821 -0.00006 -0.00093 0.00121 0.00028 2.08849 A71 2.10131 0.00005 0.00068 -0.00075 -0.00007 2.10124 A72 2.07108 0.00005 0.00093 -0.00128 -0.00034 2.07074 A73 2.07504 -0.00003 -0.00006 0.00005 -0.00001 2.07503 A74 2.13706 -0.00002 -0.00087 0.00122 0.00035 2.13742 A75 2.06318 0.00003 0.00065 -0.00088 -0.00023 2.06295 A76 2.09900 -0.00007 -0.00124 0.00164 0.00040 2.09939 A77 2.12101 0.00004 0.00059 -0.00075 -0.00016 2.12084 A78 2.08084 0.00006 -0.00000 0.00008 0.00007 2.08092 A79 2.12068 0.00004 0.00075 -0.00096 -0.00021 2.12047 A80 2.08166 -0.00010 -0.00075 0.00088 0.00014 2.08180 A81 2.08126 0.00048 0.00078 -0.00060 0.00018 2.08144 A82 2.05247 -0.00029 -0.00033 0.00025 -0.00008 2.05239 A83 2.14938 -0.00020 -0.00046 0.00032 -0.00013 2.14924 A84 3.13815 0.00017 0.00146 -0.00060 0.00086 3.13901 A85 3.14431 -0.00006 -0.00094 0.00173 0.00079 3.14509 D1 0.00028 0.00000 -0.00104 0.00245 0.00141 0.00169 D2 3.13306 -0.00011 0.00085 -0.00441 -0.00357 3.12949 D3 0.00391 0.00001 0.00083 -0.00154 -0.00072 0.00319 D4 -3.11975 -0.00002 0.00136 -0.00251 -0.00115 -3.12090 D5 1.17732 0.00009 -0.02466 0.03152 0.00686 1.18417 D6 -0.93270 -0.00063 -0.02625 0.03152 0.00526 -0.92743 D7 -3.03477 -0.00044 -0.02630 0.03293 0.00663 -3.02814 D8 0.00978 0.00006 0.00134 -0.00142 -0.00008 0.00970 D9 3.06423 0.00006 -0.00201 0.00445 0.00244 3.06666 D10 -0.01239 -0.00007 -0.00138 0.00120 -0.00017 -0.01256 D11 -3.14099 -0.00008 -0.00407 0.00525 0.00118 -3.13981 D12 -3.05619 -0.00007 0.00271 -0.00581 -0.00311 -3.05929 D13 0.09840 -0.00008 0.00002 -0.00177 -0.00176 0.09665 D14 -1.58257 -0.00004 -0.00431 0.00749 0.00317 -1.57940 D15 2.55547 0.00007 -0.00324 0.00555 0.00231 2.55778 D16 0.51557 0.00000 -0.00465 0.00734 0.00269 0.51826 D17 1.45216 0.00000 -0.00860 0.01500 0.00640 1.45856 D18 -0.69298 0.00011 -0.00752 0.01306 0.00553 -0.68745 D19 -2.73288 0.00004 -0.00893 0.01485 0.00591 -2.72697 D20 -0.00448 -0.00004 -0.00096 0.00127 0.00031 -0.00417 D21 3.12862 -0.00001 -0.00051 0.00079 0.00027 3.12889 D22 -0.00257 0.00000 0.00018 -0.00058 -0.00040 -0.00297 D23 -3.13550 -0.00003 -0.00027 -0.00009 -0.00036 -3.13586 D24 0.00884 0.00003 0.00071 -0.00040 0.00031 0.00916 D25 3.13679 0.00005 0.00354 -0.00463 -0.00109 3.13570 D26 -0.00441 -0.00001 0.00095 -0.00263 -0.00168 -0.00610 D27 -3.13697 0.00008 -0.00098 0.00438 0.00340 -3.13357 D28 0.00760 0.00002 -0.00030 0.00142 0.00112 0.00872 D29 3.13931 0.00004 -0.00014 0.00120 0.00106 3.14036 D30 0.95927 0.00009 -0.01856 0.01572 -0.00284 0.95643 D31 3.07922 -0.00013 -0.01881 0.01723 -0.00158 3.07764 D32 -1.08229 0.00000 -0.01764 0.01574 -0.00190 -1.08418 D33 3.08923 0.00005 -0.01772 0.01493 -0.00279 3.08644 D34 -1.07401 -0.00017 -0.01797 0.01644 -0.00153 -1.07555 D35 1.04767 -0.00003 -0.01680 0.01495 -0.00185 1.04582 D36 -1.10564 0.00013 -0.01692 0.01424 -0.00268 -1.10832 D37 1.01431 -0.00009 -0.01717 0.01575 -0.00142 1.01288 D38 3.13599 0.00005 -0.01600 0.01426 -0.00174 3.13425 D39 -0.98222 -0.00045 -0.01916 -0.02257 -0.04172 -1.02394 D40 1.16041 -0.00101 -0.02171 -0.02051 -0.04222 1.11819 D41 -3.06654 -0.00042 -0.02021 -0.02001 -0.04022 -3.10676 D42 -3.09632 -0.00034 -0.02010 -0.02174 -0.04184 -3.13816 D43 -0.95369 -0.00090 -0.02265 -0.01968 -0.04234 -0.99603 D44 1.10254 -0.00031 -0.02115 -0.01919 -0.04034 1.06220 D45 1.07807 -0.00026 -0.01990 -0.02275 -0.04264 1.03543 D46 -3.06248 -0.00082 -0.02245 -0.02069 -0.04314 -3.10562 D47 -1.00625 -0.00023 -0.02095 -0.02020 -0.04114 -1.04739 D48 -0.04579 0.00016 0.00365 0.00222 0.00587 -0.03993 D49 3.13269 0.00033 0.00774 -0.00112 0.00662 3.13931 D50 2.02971 -0.00026 0.00336 0.00123 0.00459 2.03431 D51 -1.07498 -0.00009 0.00745 -0.00211 0.00534 -1.06964 D52 -2.14474 0.00059 0.00504 0.00086 0.00590 -2.13884 D53 1.03374 0.00076 0.00912 -0.00247 0.00665 1.04039 D54 1.01615 -0.00015 -0.00360 0.00668 0.00308 1.01923 D55 3.11408 -0.00008 -0.00298 0.00618 0.00320 3.11729 D56 -1.07402 -0.00008 -0.00184 0.00470 0.00286 -1.07117 D57 -1.13087 0.00022 -0.00081 0.00289 0.00209 -1.12878 D58 0.96706 0.00028 -0.00018 0.00240 0.00221 0.96928 D59 3.06214 0.00029 0.00095 0.00091 0.00187 3.06401 D60 3.08782 -0.00012 -0.00256 0.00435 0.00180 3.08962 D61 -1.09744 -0.00005 -0.00193 0.00386 0.00192 -1.09551 D62 0.99764 -0.00004 -0.00080 0.00237 0.00157 0.99922 D63 2.33515 0.00005 -0.00235 -0.00084 -0.00319 2.33196 D64 -0.81620 -0.00006 -0.00026 -0.00842 -0.00868 -0.82488 D65 -1.79837 -0.00014 -0.00508 0.00203 -0.00305 -1.80141 D66 1.33347 -0.00025 -0.00299 -0.00555 -0.00854 1.32493 D67 0.27896 -0.00021 -0.00359 -0.00049 -0.00408 0.27488 D68 -2.87239 -0.00032 -0.00150 -0.00808 -0.00957 -2.88196 D69 -0.00728 -0.00002 -0.00049 0.00045 -0.00005 -0.00733 D70 -3.13823 -0.00004 -0.00066 0.00068 0.00002 -3.13821 D71 3.11452 0.00001 -0.00105 0.00148 0.00042 3.11494 D72 -0.01643 -0.00000 -0.00122 0.00171 0.00049 -0.01594 D73 2.99570 0.00004 -0.00366 0.00642 0.00276 2.99846 D74 -0.14882 0.00005 -0.00369 0.00658 0.00289 -0.14593 D75 -0.15707 0.00005 -0.00349 0.00617 0.00268 -0.15438 D76 2.98160 0.00006 -0.00352 0.00633 0.00281 2.98441 D77 3.13293 0.00001 -0.00052 0.00085 0.00034 3.13327 D78 -0.02027 -0.00000 -0.00167 0.00229 0.00062 -0.01965 D79 -0.00578 -0.00000 -0.00048 0.00069 0.00021 -0.00557 D80 3.12421 -0.00001 -0.00163 0.00213 0.00050 3.12471 D81 -3.13444 -0.00000 0.00047 -0.00078 -0.00030 -3.13474 D82 0.00052 0.00002 0.00059 -0.00070 -0.00012 0.00040 D83 0.00430 0.00000 0.00044 -0.00062 -0.00018 0.00412 D84 3.13926 0.00002 0.00055 -0.00055 0.00001 3.13927 D85 0.00304 -0.00000 0.00009 -0.00013 -0.00004 0.00300 D86 3.13912 -0.00001 -0.00021 0.00017 -0.00003 3.13909 D87 -3.12707 0.00001 0.00123 -0.00156 -0.00033 -3.12740 D88 0.00900 0.00001 0.00094 -0.00126 -0.00032 0.00869 D89 3.14138 0.00000 0.00039 -0.00060 -0.00022 3.14116 D90 0.00125 0.00000 0.00036 -0.00052 -0.00015 0.00110 D91 0.00526 0.00000 0.00067 -0.00090 -0.00023 0.00503 D92 -3.13486 0.00001 0.00064 -0.00081 -0.00017 -3.13503 D93 3.14035 0.00000 -0.00043 0.00068 0.00025 3.14060 D94 0.00073 -0.00001 -0.00072 0.00087 0.00015 0.00088 D95 -0.00271 -0.00000 -0.00040 0.00059 0.00019 -0.00252 D96 3.14085 -0.00002 -0.00070 0.00078 0.00008 3.14094 D97 -0.00011 -0.00000 -0.00000 -0.00002 -0.00002 -0.00013 D98 -3.13502 -0.00002 -0.00010 -0.00010 -0.00021 -3.13523 D99 3.13951 0.00001 0.00029 -0.00021 0.00008 3.13959 D100 0.00459 -0.00001 0.00019 -0.00029 -0.00010 0.00449 D101 -3.10422 0.00005 0.00225 -0.00206 0.00018 -3.10404 D102 0.02668 0.00006 0.00032 0.00042 0.00074 0.02741 D103 0.00240 -0.00010 -0.00163 0.00111 -0.00052 0.00188 D104 3.13330 -0.00009 -0.00356 0.00359 0.00003 3.13333 D105 -0.02563 0.00020 -0.00175 0.00441 0.00267 -0.02296 D106 3.10258 -0.00007 -0.00255 0.00259 0.00004 3.10262 D107 -3.13156 0.00038 0.00223 0.00118 0.00341 -3.12816 D108 -0.00335 0.00011 0.00143 -0.00065 0.00078 -0.00257 D109 3.13980 0.00004 0.00078 -0.00056 0.00021 3.14001 D110 0.00037 0.00002 0.00077 -0.00093 -0.00016 0.00022 D111 0.00898 0.00003 0.00273 -0.00307 -0.00034 0.00864 D112 -3.13045 0.00001 0.00273 -0.00344 -0.00071 -3.13116 D113 3.14143 0.00004 0.00040 -0.00016 0.00023 -3.14153 D114 -0.00048 -0.00004 -0.00053 0.00023 -0.00030 -0.00078 D115 -0.00234 0.00006 0.00040 0.00020 0.00060 -0.00174 D116 3.13894 -0.00002 -0.00053 0.00060 0.00007 3.13901 D117 0.00143 -0.00006 -0.00064 0.00029 -0.00035 0.00108 D118 3.14146 -0.00012 -0.00068 -0.00050 -0.00117 3.14029 D119 -3.13985 0.00002 0.00031 -0.00011 0.00019 -3.13966 D120 0.00018 -0.00005 0.00027 -0.00090 -0.00063 -0.00045 D121 3.12986 -0.00029 -0.00107 -0.00186 -0.00293 3.12693 D122 0.00145 -0.00003 -0.00029 -0.00005 -0.00034 0.00110 D123 -0.01021 -0.00023 -0.00103 -0.00109 -0.00212 -0.01233 D124 -3.13863 0.00004 -0.00025 0.00071 0.00046 -3.13817 Item Value Threshold Converged? Maximum Force 0.001507 0.000002 NO RMS Force 0.000328 0.000001 NO Maximum Displacement 0.217875 0.000006 NO RMS Displacement 0.055011 0.000004 NO Predicted change in Energy=-1.115771D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.946177 8.002899 6.699193 2 9 0 -2.028997 10.794332 2.875602 3 9 0 2.347445 9.521634 -0.073174 4 8 0 1.112701 8.397047 4.414226 5 7 0 1.143496 11.178133 5.042491 6 7 0 2.201670 10.907889 5.851745 7 7 0 2.720345 12.554707 4.368977 8 7 0 -0.471242 7.349623 6.503146 9 7 0 3.687548 4.180646 12.067297 10 6 0 3.110044 11.762976 5.402955 11 6 0 1.477700 12.150039 4.167049 12 6 0 -0.065368 10.389116 5.129521 13 6 0 -0.039121 9.169786 4.171925 14 6 0 -1.328382 8.310966 4.382130 15 6 0 -1.332761 7.095392 3.455162 16 6 0 -1.448636 7.872422 5.812148 17 6 0 -2.175580 7.311387 8.063761 18 6 0 -0.858696 7.028531 7.787167 19 6 0 2.915938 4.669979 11.338194 20 6 0 0.108512 6.429078 8.708015 21 6 0 -0.197418 6.246591 10.066181 22 6 0 0.716257 5.670640 10.930694 23 6 0 1.971917 5.262896 10.451802 24 6 0 2.291012 5.444480 9.097723 25 6 0 1.367554 6.020685 8.241390 26 6 0 0.053404 9.654668 2.734211 27 6 0 1.168041 9.346959 1.952364 28 6 0 1.260320 9.832975 0.656877 29 6 0 0.276433 10.628074 0.088147 30 6 0 -0.840581 10.940946 0.855334 31 6 0 -0.930787 10.453558 2.149147 32 1 0 4.093283 11.819619 5.849206 33 1 0 0.787888 12.529341 3.424706 34 1 0 1.000068 8.003310 5.297066 35 1 0 -2.192263 8.940549 4.148767 36 1 0 -2.727171 7.137450 8.976395 37 1 0 -1.158380 6.568268 10.455617 38 1 0 0.470813 5.536303 11.978730 39 1 0 3.260890 5.130465 8.726767 40 1 0 1.612664 6.155335 7.193559 41 1 0 1.960781 8.736702 2.366188 42 1 0 0.386005 10.990810 -0.927237 43 1 0 -1.640828 11.559089 0.464680 44 1 0 -0.924662 11.028715 4.915732 45 1 0 -0.139353 10.045589 6.163529 46 1 0 -0.448572 6.479766 3.635866 47 1 0 -2.222418 6.483638 3.621006 48 1 0 -1.324694 7.409008 2.407983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.822154 0.000000 3 F 8.728915 5.428470 0.000000 4 O 4.674496 4.240826 4.788115 0.000000 5 N 5.436193 3.861013 5.510310 2.851334 0.000000 6 N 5.971386 5.173863 6.086676 3.091382 1.359285 7 N 7.632714 5.280656 5.391780 4.457881 2.198870 8 N 2.567198 5.239436 7.477340 2.823041 4.404359 9 N 9.350533 12.684912 13.330907 9.109192 10.236451 10 C 7.245427 5.808229 5.966001 4.036885 2.083095 11 C 6.571240 3.975261 5.064037 3.778792 1.350071 12 C 4.056718 3.016652 5.800193 2.422361 1.446193 13 C 4.024883 2.877362 4.882660 1.408023 2.487956 14 C 2.842701 2.987908 5.901454 2.442811 3.842773 15 C 3.735026 3.808253 5.646214 2.931619 5.031922 16 C 1.745424 4.183023 7.194939 2.964770 4.270743 17 C 1.712908 6.250551 9.568315 5.030959 5.924192 18 C 2.547677 6.298757 8.847592 4.139562 5.362948 19 C 8.184929 11.557489 12.412939 8.067468 9.226781 20 C 3.980377 7.592195 9.575281 4.828864 6.087756 21 C 4.687953 8.702934 10.954851 6.187525 7.166283 22 C 6.062875 9.933436 11.771833 7.074944 8.073782 23 C 6.765895 10.198182 11.360150 6.856638 8.058347 24 C 6.302904 9.273521 10.036520 5.660496 7.115931 25 C 4.991575 7.944554 9.074625 4.512121 6.073090 26 C 5.238980 2.378070 3.627911 2.350781 2.972777 27 C 6.423836 3.628816 2.350386 2.639348 3.592031 28 C 7.586394 4.082469 1.346012 4.025090 4.588759 29 C 7.809141 3.621125 2.353578 4.938804 5.059633 30 C 6.871415 2.348470 3.611106 4.790871 4.639516 31 C 5.547112 1.360120 4.068661 3.679085 3.633057 32 H 8.052566 6.883011 6.588116 4.759941 3.124665 33 H 6.719686 3.353597 4.869670 4.261515 2.137627 34 H 4.187936 4.777921 5.741099 0.973202 3.188241 35 H 2.819973 2.254798 6.226668 3.359859 4.114950 36 H 2.445938 7.147021 10.645692 6.094636 6.839940 37 H 4.400580 8.722054 11.483407 6.708252 7.473381 38 H 6.755251 10.805686 12.831718 8.112804 8.966278 39 H 7.133695 9.710737 9.877029 5.820935 7.391314 40 H 4.943776 7.309359 8.042219 3.605541 5.484132 41 H 6.587233 4.517928 2.591547 2.242557 3.713642 42 H 8.842708 4.509148 2.595217 5.982217 6.020510 43 H 7.295175 2.558920 4.510747 5.760152 5.371587 44 H 4.052507 2.331657 6.153631 3.365714 2.077419 45 H 3.512517 3.865467 6.734624 2.710239 2.045747 46 H 4.235793 4.657384 5.552265 2.592177 5.156349 47 H 3.508165 4.378940 6.615137 3.925984 5.948805 48 H 4.625624 3.489287 4.909576 3.307888 5.219090 6 7 8 9 10 6 N 0.000000 7 N 2.275881 0.000000 8 N 4.497781 6.467905 0.000000 9 N 9.278832 11.415976 7.635295 0.000000 10 C 1.325794 1.359343 5.789103 10.111315 0.000000 11 C 2.214784 1.322383 5.683284 11.437157 2.083705 12 C 2.435198 3.609488 3.360074 10.038038 3.470662 13 C 3.296048 4.371632 2.989032 10.055669 4.261139 14 C 4.622233 5.865296 2.481447 10.063841 5.714725 15 C 5.724591 6.860528 3.177586 10.385958 6.731920 16 C 4.747669 6.433268 1.306176 8.895869 6.007113 17 C 6.081788 8.069318 2.311222 7.759260 7.405021 18 C 5.306705 7.418367 1.379105 6.862820 6.621958 19 C 8.338035 10.525074 6.483145 1.168940 9.250694 20 C 5.709583 7.948097 2.458651 5.399049 6.955795 21 C 6.726425 8.986868 3.739903 4.833793 7.944525 22 C 7.445197 9.719202 4.881836 3.512908 8.567536 23 C 7.285551 9.525304 5.090711 2.593160 8.308865 24 C 6.355564 8.549894 4.241633 3.516527 7.365155 25 C 5.503718 7.714860 2.858101 4.837942 6.638290 26 C 3.988060 4.265589 4.448973 11.413957 4.572767 27 C 4.325513 4.305730 5.233184 11.634026 4.638436 28 C 5.387785 4.828994 6.583632 12.962945 5.447168 29 C 6.083082 5.292459 7.242891 14.025158 6.128991 30 C 5.849829 5.256434 6.703118 13.853293 6.079805 31 C 4.871133 4.761642 5.366834 12.611430 5.350716 32 H 2.099871 2.148579 6.422101 9.858153 1.081252 33 H 3.243209 2.150972 6.155622 12.361356 3.145345 34 H 3.191879 4.953374 2.011639 8.226259 4.312574 35 H 5.106585 6.102814 3.322057 10.951347 6.136248 36 H 6.947885 8.958258 3.354280 7.710058 8.260632 37 H 7.163650 9.377054 4.087139 5.637488 8.410340 38 H 8.330050 10.593711 5.844452 3.491853 9.432805 39 H 6.539596 8.625653 4.878315 3.499048 7.420288 40 H 4.973345 7.082173 2.499132 5.653129 6.074047 41 H 4.113537 4.377814 4.995312 10.855915 4.438591 42 H 7.018413 5.995398 8.318877 15.037834 6.934549 43 H 6.649009 5.937560 7.453228 14.746313 6.855575 44 H 3.265680 3.989193 4.032517 10.923068 4.129815 45 H 2.514191 4.206419 2.737466 9.159542 3.753194 46 H 5.616242 6.890892 2.996408 9.668634 6.610496 47 H 6.642495 7.864365 3.481850 10.562732 7.712451 48 H 6.044576 6.832719 4.183571 11.351090 6.898825 11 12 13 14 15 11 C 0.000000 12 C 2.531454 0.000000 13 C 3.344050 1.550627 0.000000 14 C 4.760130 2.544112 1.563315 0.000000 15 C 5.827086 3.906198 2.547620 1.528695 0.000000 16 C 5.437628 2.951806 2.521947 1.500578 2.484468 17 C 7.207174 4.747122 4.812950 3.907852 4.690008 18 C 6.692820 4.357291 4.280964 3.668722 4.358380 19 C 10.461603 8.952336 8.963038 8.925125 9.277729 20 C 7.431315 5.340201 5.301829 4.931475 5.487595 21 C 8.512136 6.445817 6.581214 6.152167 6.761289 22 C 9.397303 7.518548 7.648240 7.350889 7.881115 23 C 9.336761 7.665203 7.664523 7.551399 7.951849 24 C 8.362866 6.763769 6.600826 6.599513 6.906210 25 C 7.360799 5.551593 5.334427 5.235203 5.599524 26 C 3.210688 2.508193 1.520097 2.535844 2.998520 27 C 3.585802 3.563946 2.532801 3.634442 3.685372 28 C 4.211573 4.698009 3.805776 4.784914 4.695619 29 C 4.516288 5.058595 4.347806 5.136410 5.138690 30 C 4.219454 4.378830 3.844363 4.426402 4.667937 31 C 3.570824 3.104148 2.556320 3.120096 3.625540 32 H 3.127315 4.456306 5.187643 6.622492 7.582329 33 H 1.082028 2.866183 3.539617 4.815594 5.833171 34 H 4.324399 2.618262 1.925233 2.520603 3.107896 35 H 4.875427 2.753890 2.165435 1.094132 2.150450 36 H 8.120147 5.697101 5.868469 4.943786 5.694748 37 H 8.811990 6.645363 6.892418 6.320850 7.022438 38 H 10.284827 8.411239 8.626032 8.285179 8.850697 39 H 8.558341 7.187320 6.924793 7.074805 7.263083 40 H 6.716729 5.000094 4.576634 4.604414 4.851272 41 H 3.889387 3.804177 2.729076 3.881220 3.837602 42 H 5.337356 6.103286 5.431236 6.189513 6.110145 43 H 4.876677 5.060796 4.692324 5.098465 5.381681 44 H 2.754856 1.092327 2.189303 2.798907 4.215548 45 H 3.321069 1.092088 2.177972 2.756101 4.178892 46 H 6.012044 4.202484 2.773305 2.164317 1.092447 47 H 6.789487 4.709697 3.505095 2.172035 1.092353 48 H 5.781444 4.227732 2.804377 2.170437 1.093163 16 17 18 19 20 16 C 0.000000 17 C 2.431660 0.000000 18 C 2.227304 1.375025 0.000000 19 C 7.735782 6.604733 5.693893 0.000000 20 C 3.590821 2.531917 1.463829 4.230120 0.000000 21 C 4.722888 3.009419 2.498524 3.714391 1.404104 22 C 5.977802 4.390225 3.769099 2.450709 2.425878 23 C 6.327416 5.205841 4.269674 1.424225 2.805896 24 C 5.538490 4.950238 3.761308 2.451549 2.425822 25 C 4.154645 3.775084 2.485611 3.716462 1.403464 26 C 3.860858 6.234055 5.767226 10.347451 6.789242 27 C 4.890724 7.257583 6.597552 10.631231 7.434746 28 C 6.144838 8.545510 7.949602 11.978653 8.816689 29 C 6.582831 8.979042 8.574388 13.001132 9.589676 30 C 5.861363 8.180302 7.959751 12.779938 9.106170 31 C 4.510877 6.812151 6.597218 11.518927 7.765007 32 H 6.804013 8.032872 7.157675 9.090241 7.287601 33 H 5.691117 7.584854 7.211187 11.354359 8.098649 34 H 2.505712 4.268266 3.256655 7.160788 3.861043 35 H 2.112041 4.240475 4.321131 9.798947 5.691028 36 H 3.491030 1.080466 2.217504 6.596301 2.935118 37 H 4.831860 2.703312 2.724385 4.580666 2.162984 38 H 6.867930 5.047900 4.643655 2.671973 3.409675 39 H 6.180045 5.895014 4.632115 2.674059 3.409433 40 H 3.772034 4.055181 2.687464 4.591602 2.151973 41 H 4.923997 7.183546 6.344629 9.896840 6.998200 42 H 7.649154 10.046786 9.653486 14.028338 10.664169 43 H 6.497990 8.722096 8.646185 13.654936 9.865586 44 H 3.322694 5.029255 4.924527 9.819967 6.050249 45 H 2.561317 3.902942 3.500899 8.062824 4.428882 46 H 2.770528 4.824977 4.207452 8.597739 5.102902 47 H 2.707132 4.519451 4.417414 9.447066 5.595880 48 H 3.437797 5.720259 5.412720 10.258358 6.534887 21 22 23 24 25 21 C 0.000000 22 C 1.383439 0.000000 23 C 2.412959 1.404377 0.000000 24 C 2.788113 2.427094 1.402970 0.000000 25 C 2.414545 2.789100 2.413591 1.384952 0.000000 26 C 8.089233 9.137516 9.084579 7.951532 6.727692 27 C 8.792655 9.712355 9.463944 8.218671 7.117285 28 C 10.174584 11.098304 10.832015 9.569174 8.489399 29 C 10.907937 11.930232 11.792588 10.587759 9.428359 30 C 10.358105 11.476618 11.499678 10.390139 9.145417 31 C 8.995323 10.134330 10.212872 9.151698 7.877066 32 H 8.200709 8.662319 8.287020 7.378580 6.839574 33 H 9.195269 10.167929 10.177585 9.199878 8.117824 34 H 5.221541 6.104070 5.918248 4.760162 3.568598 35 H 6.800927 8.071328 8.402011 7.537535 6.160152 36 H 2.894981 4.222324 5.269935 5.297455 4.307455 37 H 1.085626 2.132064 3.391573 3.873639 3.403379 38 H 2.146831 1.084743 2.158604 3.409069 3.873819 39 H 3.872939 3.409434 2.157484 1.084840 2.147744 40 H 3.396569 3.873585 3.397302 2.142735 1.084509 41 H 8.375462 9.181522 8.800262 7.500756 6.499744 42 H 11.987629 13.000916 12.837705 11.614244 10.475176 43 H 11.067741 12.237939 12.346521 11.286153 10.010070 44 H 7.065742 8.220788 8.501936 7.682010 6.433865 45 H 5.446691 6.526723 6.761723 5.973807 4.773691 46 H 6.439441 7.431422 7.334612 6.197502 4.971914 47 H 6.759963 7.920122 8.108171 7.172540 5.869427 48 H 7.827513 8.934429 8.954131 7.854001 6.572996 26 27 28 29 30 26 C 0.000000 27 C 1.395845 0.000000 28 C 2.409099 1.386728 0.000000 29 C 2.828235 2.431363 1.386964 0.000000 30 C 2.446201 2.789056 2.383437 1.390749 0.000000 31 C 1.396123 2.380833 2.722672 2.394902 1.385509 32 H 5.541734 5.464106 6.239608 7.012697 7.074873 33 H 3.046308 3.527019 3.892873 3.874148 3.431702 34 H 3.192394 3.608412 4.994673 5.877573 5.634419 35 H 2.748446 4.034972 4.990997 5.042899 4.083544 36 H 7.282365 8.330162 9.611468 10.010346 9.163920 37 H 8.403237 9.243304 10.607720 11.226092 10.553992 38 H 10.128982 10.748731 12.135446 12.936377 12.436232 39 H 8.164992 8.249325 9.551910 10.665666 10.608638 40 H 5.878980 6.152582 7.508488 8.501634 8.312255 41 H 2.148532 1.082636 2.148070 3.406433 3.871563 42 H 3.911790 3.406748 2.148122 1.083785 2.164384 43 H 3.412919 3.872528 3.381283 2.164360 1.084024 44 H 2.757472 3.998657 4.933740 4.990864 4.062217 45 H 3.456906 4.464445 5.685729 6.117388 5.428658 46 H 3.338408 3.697081 4.799864 5.506396 5.271353 47 H 4.002650 4.741116 5.668649 5.991802 5.424575 48 H 2.654914 3.190136 3.952757 4.278742 3.888402 31 32 33 34 35 31 C 0.000000 32 H 6.387318 0.000000 33 H 2.981571 4.160233 0.000000 34 H 4.431852 4.943384 4.902623 0.000000 35 H 2.806955 7.119594 4.720698 3.519658 0.000000 36 H 7.799672 8.844241 8.499963 5.308435 5.181051 37 H 9.173044 8.739317 9.421044 5.773118 6.817111 38 H 11.079918 9.495968 11.053255 7.142189 8.943668 39 H 9.443016 7.329257 9.432441 5.012723 8.075376 40 H 7.098588 6.328101 7.450668 2.717898 5.612989 41 H 3.369847 5.116967 4.108558 3.170312 4.524038 42 H 3.389206 7.768592 4.633357 6.931391 6.051186 43 H 2.136302 7.870262 3.949911 6.555140 4.553387 44 H 2.825746 5.164946 2.721739 3.605978 2.560369 45 H 4.111943 4.600129 3.811818 2.493981 3.081367 46 H 4.270116 7.351282 6.178251 2.679427 3.059245 47 H 4.426618 8.563039 6.756552 3.937385 2.513136 48 H 3.080819 7.787809 5.631566 3.755598 2.475605 36 37 38 39 40 36 H 0.000000 37 H 2.230062 0.000000 38 H 4.669560 2.457456 0.000000 39 H 6.320378 4.958442 4.304009 0.000000 40 H 4.793456 4.300026 4.958315 2.473405 0.000000 41 H 8.260105 8.937009 10.240289 7.426451 5.485266 42 H 11.073490 12.309077 14.011525 11.653686 9.530679 43 H 9.652996 11.178546 13.164586 11.559244 9.222992 44 H 5.905926 7.116216 9.055378 8.175095 5.947802 45 H 4.802737 5.617134 7.383936 6.503097 4.389146 46 H 5.843442 6.857162 8.446228 6.441893 4.124455 47 H 5.418712 6.917460 8.831902 7.613576 5.251549 48 H 6.721958 8.093140 9.916152 8.133041 5.753390 41 42 43 44 45 41 H 0.000000 42 H 4.290405 0.000000 43 H 4.955118 2.523574 0.000000 44 H 4.480991 5.988287 4.539390 0.000000 45 H 4.532499 7.172755 6.084570 1.772073 0.000000 46 H 3.537065 6.470545 6.105524 4.749491 4.381757 47 H 4.914267 6.914115 6.005069 4.900838 4.846760 48 H 3.543849 5.184544 4.593424 4.421664 4.739274 46 47 48 46 H 0.000000 47 H 1.773913 0.000000 48 H 1.771659 1.770210 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): 0.2367497 0.0718133 0.0646701 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 3122.7519622354 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 : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-22563.chk" B after Tr= -0.019695 -0.000517 -0.001434 Rot= 1.000000 -0.000143 -0.000309 0.000530 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 901. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2563 451. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 901. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2203 1151. Error on total polarization charges = 0.00496 SCF Done: E(RM06L) = -1795.27802338 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000099367 0.000317007 -0.000176847 2 9 -0.000225733 0.000197406 0.000207606 3 9 -0.000654869 0.000191703 0.000353262 4 8 -0.000778724 0.000211004 0.000198297 5 7 -0.000090228 -0.000784784 0.000582391 6 7 -0.000141136 -0.000459034 0.000185943 7 7 -0.000607694 -0.000109137 -0.000216244 8 7 -0.000195673 0.000161001 0.000219910 9 7 -0.000173753 0.000198754 -0.000233217 10 6 -0.000829805 0.000141313 -0.000434484 11 6 0.001072143 0.000690017 0.000138403 12 6 0.000734577 0.000010566 -0.000202795 13 6 0.000283286 -0.000062907 0.000063894 14 6 0.000269080 0.000033577 0.000157719 15 6 0.000013846 -0.000084157 0.000119066 16 6 0.000003411 -0.000132473 -0.000174307 17 6 0.000045175 -0.000057605 -0.000113510 18 6 0.000248895 -0.000091759 -0.000030322 19 6 0.000378497 -0.000434765 0.000533592 20 6 0.000148747 -0.000020978 0.000019020 21 6 0.000335107 -0.000136979 -0.000373396 22 6 0.000179085 0.000053053 -0.000500445 23 6 0.000096817 0.000035418 0.000008701 24 6 -0.000556839 0.000145455 0.000309816 25 6 -0.000287057 0.000105859 0.000114045 26 6 -0.000011359 -0.000019129 -0.000225987 27 6 -0.000047032 -0.000031487 0.000104932 28 6 0.000693570 -0.000147615 -0.000435816 29 6 0.000021818 -0.000070485 0.000007697 30 6 0.000040430 -0.000058363 0.000089680 31 6 0.000248599 0.000119123 -0.000102430 32 1 -0.000044663 -0.000004534 -0.000021618 33 1 0.000012838 0.000009900 -0.000233982 34 1 0.000338577 -0.000085262 -0.000195572 35 1 -0.000119522 0.000114248 -0.000037031 36 1 0.000041424 -0.000028002 -0.000015783 37 1 -0.000145688 0.000102531 -0.000016769 38 1 0.000151332 -0.000072956 0.000069991 39 1 0.000045887 -0.000028775 0.000134502 40 1 -0.000138795 0.000082967 -0.000072915 41 1 -0.000030067 0.000101327 0.000070449 42 1 0.000075202 -0.000026727 0.000011740 43 1 -0.000088973 0.000012879 0.000039743 44 1 -0.000250572 0.000200279 -0.000298469 45 1 -0.000002400 -0.000176948 0.000300962 46 1 0.000064220 0.000071456 -0.000015735 47 1 -0.000061204 -0.000152268 0.000022780 48 1 0.000038593 -0.000029715 0.000063531 ------------------------------------------------------------------- Cartesian Forces: Max 0.001072143 RMS 0.000267149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001104890 RMS 0.000187955 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= -9.82D-05 DEPred=-1.12D-04 R= 8.80D-01 TightC=F SS= 1.41D+00 RLast= 1.29D-01 DXNew= 3.1551D-01 3.8738D-01 Trust test= 8.80D-01 RLast= 1.29D-01 DXMaxT set to 3.16D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00239 0.00384 0.00472 0.00698 0.00782 Eigenvalues --- 0.01095 0.01201 0.01294 0.01461 0.01535 Eigenvalues --- 0.01690 0.01713 0.01763 0.01797 0.01805 Eigenvalues --- 0.01979 0.02049 0.02050 0.02124 0.02133 Eigenvalues --- 0.02154 0.02173 0.02173 0.02177 0.02198 Eigenvalues --- 0.02209 0.02211 0.02218 0.02230 0.02236 Eigenvalues --- 0.02244 0.02255 0.02260 0.02319 0.02338 Eigenvalues --- 0.02436 0.02485 0.02521 0.04223 0.04514 Eigenvalues --- 0.04897 0.05307 0.05405 0.05596 0.05647 Eigenvalues --- 0.05896 0.06475 0.07304 0.09544 0.12628 Eigenvalues --- 0.15753 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16075 0.16277 0.16511 Eigenvalues --- 0.17594 0.18784 0.19251 0.21956 0.22021 Eigenvalues --- 0.22385 0.22855 0.23255 0.23517 0.23734 Eigenvalues --- 0.23769 0.24388 0.24620 0.24931 0.24986 Eigenvalues --- 0.24992 0.24999 0.25000 0.25000 0.25212 Eigenvalues --- 0.26568 0.27304 0.28145 0.29189 0.29552 Eigenvalues --- 0.30110 0.31675 0.33631 0.33999 0.34431 Eigenvalues --- 0.34480 0.34528 0.34611 0.34797 0.34878 Eigenvalues --- 0.35296 0.35396 0.35399 0.35447 0.35495 Eigenvalues --- 0.35531 0.35692 0.35753 0.35926 0.36008 Eigenvalues --- 0.36577 0.39790 0.41450 0.41933 0.42270 Eigenvalues --- 0.42976 0.43031 0.44329 0.45142 0.46024 Eigenvalues --- 0.46404 0.46660 0.46723 0.46935 0.47199 Eigenvalues --- 0.47691 0.48023 0.48443 0.48820 0.51027 Eigenvalues --- 0.52772 0.52849 0.53534 0.56170 0.58762 Eigenvalues --- 0.62857 0.64850 1.22471 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-4.03379506D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.59564 0.14748 0.24185 0.01502 Iteration 1 RMS(Cart)= 0.01693734 RMS(Int)= 0.00003314 Iteration 2 RMS(Cart)= 0.00007894 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29837 -0.00009 0.00066 -0.00065 0.00002 3.29839 R2 3.23693 0.00023 0.00020 0.00024 0.00044 3.23737 R3 2.57025 0.00034 0.00028 0.00014 0.00041 2.57067 R4 2.54359 -0.00076 -0.00100 0.00001 -0.00099 2.54261 R5 2.66078 -0.00043 -0.00077 0.00003 -0.00074 2.66003 R6 1.83908 -0.00018 -0.00051 0.00016 -0.00035 1.83874 R7 2.56868 -0.00051 0.00010 -0.00059 -0.00049 2.56818 R8 2.55126 0.00061 0.00044 0.00036 0.00079 2.55206 R9 2.73291 -0.00080 -0.00099 -0.00028 -0.00127 2.73164 R10 2.50539 -0.00001 -0.00000 -0.00002 -0.00002 2.50537 R11 2.56879 -0.00013 -0.00016 -0.00004 -0.00020 2.56859 R12 2.49894 -0.00110 -0.00050 -0.00067 -0.00117 2.49777 R13 2.46831 -0.00011 -0.00034 0.00015 -0.00019 2.46812 R14 2.60613 -0.00030 -0.00020 -0.00015 -0.00036 2.60577 R15 2.20898 -0.00034 -0.00010 -0.00007 -0.00017 2.20881 R16 2.04327 -0.00005 0.00004 -0.00014 -0.00009 2.04318 R17 2.04474 0.00016 0.00017 0.00009 0.00026 2.04499 R18 2.93026 -0.00051 -0.00009 -0.00071 -0.00080 2.92946 R19 2.06420 0.00037 0.00016 0.00045 0.00061 2.06481 R20 2.06375 0.00034 0.00028 0.00018 0.00046 2.06421 R21 2.95424 -0.00031 -0.00024 -0.00022 -0.00046 2.95377 R22 2.87257 -0.00003 0.00042 -0.00048 -0.00006 2.87251 R23 2.88881 0.00004 -0.00002 0.00006 0.00004 2.88886 R24 2.83568 -0.00034 -0.00032 -0.00028 -0.00060 2.83508 R25 2.06761 0.00017 0.00018 0.00008 0.00026 2.06787 R26 2.06443 0.00001 -0.00004 -0.00000 -0.00004 2.06439 R27 2.06425 0.00014 0.00005 0.00017 0.00022 2.06447 R28 2.06578 -0.00007 0.00002 -0.00009 -0.00007 2.06571 R29 2.59842 0.00006 0.00003 0.00005 0.00008 2.59850 R30 2.04179 -0.00003 0.00003 -0.00007 -0.00004 2.04175 R31 2.76624 0.00000 -0.00010 0.00011 0.00001 2.76624 R32 2.69139 0.00042 0.00020 0.00037 0.00057 2.69196 R33 2.65337 -0.00036 -0.00019 -0.00027 -0.00046 2.65291 R34 2.65216 -0.00052 -0.00017 -0.00046 -0.00063 2.65154 R35 2.61432 0.00014 -0.00007 0.00020 0.00014 2.61446 R36 2.05154 0.00015 0.00016 0.00010 0.00027 2.05181 R37 2.65389 -0.00036 -0.00008 -0.00036 -0.00044 2.65345 R38 2.04987 0.00004 0.00009 -0.00001 0.00009 2.04995 R39 2.65123 -0.00028 -0.00010 -0.00025 -0.00036 2.65087 R40 2.61718 0.00018 -0.00007 0.00025 0.00018 2.61736 R41 2.05005 0.00000 0.00009 -0.00006 0.00002 2.05007 R42 2.04943 0.00005 0.00006 0.00001 0.00007 2.04949 R43 2.63777 -0.00013 0.00004 -0.00020 -0.00016 2.63760 R44 2.63829 -0.00000 0.00001 0.00001 0.00002 2.63831 R45 2.62054 0.00001 0.00017 -0.00012 0.00005 2.62059 R46 2.04589 -0.00005 -0.00004 -0.00001 -0.00005 2.04583 R47 2.62098 -0.00006 0.00014 -0.00015 -0.00002 2.62097 R48 2.62814 0.00012 -0.00006 0.00017 0.00011 2.62824 R49 2.04806 -0.00001 0.00004 -0.00004 -0.00001 2.04805 R50 2.61823 -0.00010 -0.00004 -0.00007 -0.00011 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Maximum Force 0.001105 0.000002 NO RMS Force 0.000188 0.000001 NO Maximum Displacement 0.071566 0.000006 NO RMS Displacement 0.016943 0.000004 NO Predicted change in Energy=-2.020667D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.948724 7.998056 6.689511 2 9 0 -2.022723 10.815243 2.888944 3 9 0 2.329435 9.524935 -0.087916 4 8 0 1.110387 8.388730 4.399579 5 7 0 1.145314 11.158704 5.051536 6 7 0 2.197061 10.878516 5.865334 7 7 0 2.732390 12.530744 4.393091 8 7 0 -0.472229 7.348976 6.497551 9 7 0 3.695938 4.210899 12.072373 10 6 0 3.111266 11.732091 5.425631 11 6 0 1.489590 12.133188 4.182238 12 6 0 -0.067319 10.375638 5.128120 13 6 0 -0.042025 9.161958 4.164024 14 6 0 -1.329607 8.300756 4.372951 15 6 0 -1.327674 7.081914 3.450238 16 6 0 -1.450546 7.866054 5.803751 17 6 0 -2.177663 7.310978 8.056347 18 6 0 -0.859646 7.030901 7.782132 19 6 0 2.920525 4.693765 11.343138 20 6 0 0.108715 6.437230 8.705517 21 6 0 -0.196931 6.257802 10.063903 22 6 0 0.718109 5.687196 10.930628 23 6 0 1.975167 5.281578 10.454290 24 6 0 2.293673 5.460526 9.099916 25 6 0 1.369040 6.031396 8.241126 26 6 0 0.047755 9.655621 2.729159 27 6 0 1.157131 9.345161 1.941096 28 6 0 1.248391 9.839659 0.648722 29 6 0 0.268657 10.646754 0.089823 30 6 0 -0.842321 10.964035 0.864034 31 6 0 -0.931482 10.468142 2.154620 32 1 0 4.092187 11.781748 5.877660 33 1 0 0.806601 12.518456 3.436468 34 1 0 1.003502 7.992828 5.281962 35 1 0 -2.194928 8.927355 4.136258 36 1 0 -2.729433 7.138198 8.969067 37 1 0 -1.159047 6.578327 10.451835 38 1 0 0.473012 5.555198 11.979088 39 1 0 3.264894 5.148444 8.730809 40 1 0 1.613892 6.164077 7.192946 41 1 0 1.946752 8.726391 2.348112 42 1 0 0.377572 11.015887 -0.923321 43 1 0 -1.638714 11.592332 0.481642 44 1 0 -0.922770 11.020394 4.912765 45 1 0 -0.147953 10.026658 6.160060 46 1 0 -0.440338 6.471719 3.633795 47 1 0 -2.214308 6.465929 3.617380 48 1 0 -1.319937 7.391926 2.402023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820615 0.000000 3 F 8.724897 5.428432 0.000000 4 O 4.676836 4.241033 4.786925 0.000000 5 N 5.425293 3.851133 5.521350 2.845878 0.000000 6 N 5.954446 5.164250 6.106626 3.086800 1.359023 7 N 7.621933 5.274136 5.410793 4.448283 2.198830 8 N 2.567329 5.238424 7.480140 2.826172 4.384225 9 N 9.352502 12.675007 13.340875 9.111044 10.201462 10 C 7.229377 5.799417 5.990158 4.029189 2.081751 11 C 6.563868 3.968115 5.073710 3.769881 1.350491 12 C 4.048868 3.005123 5.803029 2.421893 1.445523 13 C 4.022642 2.877906 4.882066 1.407629 2.486855 14 C 2.842467 3.000888 5.898011 2.441724 3.841038 15 C 3.736310 3.838735 5.644584 2.924578 5.029914 16 C 1.745432 4.185833 7.193878 2.967030 4.259796 17 C 1.713141 6.245473 9.567892 5.034359 5.905596 18 C 2.548226 6.294225 8.850316 4.143234 5.339923 19 C 8.186737 11.549094 12.424113 8.071082 9.194077 20 C 3.981004 7.585680 9.580709 4.832474 6.059574 21 C 4.689069 8.693895 10.959750 6.191486 7.137526 22 C 6.064059 9.923593 11.778494 7.078613 8.042613 23 C 6.767386 10.190144 11.369682 6.860157 8.026146 24 C 6.303320 9.267170 10.046739 5.662836 7.083597 25 C 4.991828 7.939465 9.082958 4.514578 6.042585 26 C 5.235532 2.378473 3.627541 2.350426 2.976126 27 C 6.420295 3.629192 2.350213 2.638387 3.600544 28 C 7.582771 4.082959 1.345489 4.024074 4.597312 29 C 7.805320 3.621311 2.353056 4.937730 5.064505 30 C 6.868053 2.348563 3.610714 4.790130 4.639371 31 C 5.543990 1.360338 4.068438 3.678725 3.630713 32 H 8.034292 6.874494 6.617294 4.752728 3.123255 33 H 6.717051 3.347506 4.868415 4.251412 2.138246 34 H 4.195391 4.780230 5.739429 0.973017 3.177417 35 H 2.819735 2.269266 6.218570 3.359250 4.119936 36 H 2.446185 7.140588 10.645074 6.098219 6.820937 37 H 4.401551 8.711757 11.486442 6.712502 7.446688 38 H 6.756882 10.794789 12.838135 8.116902 8.935449 39 H 7.134160 9.705611 9.889321 5.822449 7.358865 40 H 4.943116 7.306350 8.050982 3.606314 5.454494 41 H 6.583609 4.518024 2.591978 2.240991 3.723836 42 H 8.838934 4.509439 2.594342 5.980990 6.025673 43 H 7.291954 2.558600 4.510513 5.759414 5.368685 44 H 4.049178 2.312539 6.149800 3.364928 2.077344 45 H 3.498551 3.851861 6.739909 2.713949 2.045212 46 H 4.237818 4.682408 5.553819 2.581880 5.147049 47 H 3.510666 4.414052 6.613043 3.919515 5.946932 48 H 4.626326 3.528470 4.905858 3.300049 5.223600 6 7 8 9 10 6 N 0.000000 7 N 2.276825 0.000000 8 N 4.470175 6.445856 0.000000 9 N 9.232069 11.363081 7.635429 0.000000 10 C 1.325783 1.359239 5.762131 10.054320 0.000000 11 C 2.215294 1.321765 5.665519 11.396705 2.082484 12 C 2.433884 3.608756 3.346637 10.019419 3.468701 13 C 3.294622 4.370192 2.986189 10.051235 4.259165 14 C 4.616215 5.864557 2.480909 10.063008 5.709952 15 C 5.715823 6.860236 3.176354 10.383671 6.725364 16 C 4.731148 6.422325 1.306075 8.896184 5.991607 17 C 6.055252 8.048231 2.310799 7.761323 7.378325 18 C 5.274630 7.391657 1.378916 6.863813 6.589570 19 C 8.293424 10.476487 6.483875 1.168850 9.197353 20 C 5.670349 7.912750 2.458433 5.400041 6.914371 21 C 6.686568 8.949236 3.739694 4.835101 7.900986 22 C 7.402318 9.676304 4.881658 3.514328 8.518976 23 C 7.241096 9.479553 5.091136 2.593376 8.257557 24 C 6.310823 8.504979 4.241316 3.516165 7.314463 25 C 5.461189 7.675130 2.857682 4.838090 6.592442 26 C 3.993818 4.271097 4.448795 11.412707 4.579060 27 C 4.339617 4.317599 5.234583 11.638254 4.653822 28 C 5.402984 4.844017 6.585806 12.968162 5.465388 29 C 6.093355 5.304481 7.244531 14.026688 6.142412 30 C 5.853047 5.261880 6.703890 13.850181 6.085140 31 C 4.870892 4.763301 5.366671 12.606662 5.351718 32 H 2.099399 2.148019 6.392779 9.790262 1.081203 33 H 3.243789 2.150335 6.142407 12.326501 3.144299 34 H 3.176807 4.936783 2.017420 8.225684 4.294811 35 H 5.107476 6.109734 3.321849 10.951218 6.138789 36 H 6.920513 8.935918 3.353773 7.712651 8.232471 37 H 7.126786 9.342533 4.086805 5.639303 8.370161 38 H 8.287826 10.550373 5.844516 3.493294 9.384146 39 H 6.494994 8.578911 4.878101 3.497261 7.368325 40 H 4.932401 7.044478 2.497892 5.653196 6.030615 41 H 4.130999 4.390020 4.996658 10.863267 4.456619 42 H 7.029598 6.008677 8.320922 15.040195 6.949476 43 H 6.648823 5.940253 7.453719 14.740730 6.857468 44 H 3.265098 3.988911 4.024158 10.906955 4.128316 45 H 2.512293 4.205829 2.718278 9.140787 3.751053 46 H 5.599599 6.881462 2.995279 9.665904 6.595156 47 H 6.632074 7.864702 3.479943 10.559502 7.704803 48 H 6.043187 6.840553 4.182559 11.348727 6.900348 11 12 13 14 15 11 C 0.000000 12 C 2.531332 0.000000 13 C 3.342812 1.550206 0.000000 14 C 4.761489 2.543380 1.563069 0.000000 15 C 5.829938 3.905432 2.547345 1.528718 0.000000 16 C 5.429746 2.944114 2.520318 1.500261 2.483746 17 C 7.191049 4.734998 4.810120 3.907207 4.689477 18 C 6.671693 4.342675 4.277921 3.668230 4.357403 19 C 10.424542 8.935174 8.959973 8.925105 9.276223 20 C 7.403433 5.323516 5.298304 4.930784 5.486054 21 C 8.482836 6.429256 6.577742 6.151711 6.760052 22 C 9.364122 7.501166 7.644521 7.350304 7.879512 23 C 9.301558 7.647829 7.661191 7.551136 7.950265 24 C 8.327937 6.745945 6.596902 6.598429 6.903762 25 C 7.329460 5.534110 5.330505 5.234069 5.597184 26 C 3.213824 2.507325 1.520067 2.536698 3.005949 27 C 3.592540 3.566270 2.532380 3.631606 3.684298 28 C 4.219501 4.699295 3.805497 4.783741 4.699975 29 C 4.521949 5.056759 4.347443 5.138417 5.152547 30 C 4.220807 4.373702 3.844203 4.432042 4.689870 31 C 3.570043 3.097908 2.556356 3.126828 3.647209 32 H 3.125935 4.454261 5.185706 6.616441 7.573355 33 H 1.082164 2.866547 3.537737 4.819686 5.840489 34 H 4.311411 2.616889 1.926078 2.522799 3.101509 35 H 4.884174 2.758267 2.165826 1.094272 2.151372 36 H 8.103322 5.685134 5.865680 4.943212 5.694346 37 H 8.785193 6.629734 6.889081 6.320497 7.021709 38 H 10.251549 8.394305 8.622598 8.284977 8.849555 39 H 8.522198 7.169837 6.920949 7.073715 7.260470 40 H 6.686562 4.982693 4.572059 4.602386 4.848000 41 H 3.896060 3.808535 2.728093 3.875005 3.826337 42 H 5.343377 6.101457 5.430856 6.191679 6.124706 43 H 4.875779 5.053650 4.692129 5.106105 5.408621 44 H 2.755261 1.092650 2.188632 2.802382 4.220729 45 H 3.321265 1.092332 2.177863 2.751146 4.172097 46 H 6.006468 4.196753 2.770773 2.163915 1.092427 47 H 6.793803 4.709323 3.505168 2.172596 1.092472 48 H 5.791561 4.231216 2.805480 2.170396 1.093124 16 17 18 19 20 16 C 0.000000 17 C 2.431254 0.000000 18 C 2.227248 1.375065 0.000000 19 C 7.736568 6.606384 5.694968 0.000000 20 C 3.590694 2.532268 1.463834 4.231192 0.000000 21 C 4.723020 3.010441 2.498670 3.714995 1.403861 22 C 5.977905 4.391315 3.769334 2.451062 2.425908 23 C 6.327917 5.207167 4.270448 1.424526 2.806667 24 C 5.538091 4.950359 3.761124 2.452123 2.425602 25 C 4.154135 3.774993 2.485303 3.717369 1.403132 26 C 3.860126 6.231274 5.765853 10.347630 6.788123 27 C 4.889565 7.256380 6.598552 10.636890 7.437247 28 C 6.144404 8.544296 7.951005 11.985274 8.819713 29 C 6.583078 8.976491 8.574326 13.004136 9.590404 30 C 5.862442 8.176633 7.958010 12.778377 9.104136 31 C 4.511812 6.808159 6.594594 11.515652 7.761734 32 H 6.786752 8.002841 7.121671 9.026834 7.240766 33 H 5.687143 7.574097 7.195445 11.322980 8.076586 34 H 2.512108 4.275738 3.263046 7.162167 3.865392 35 H 2.112107 4.240292 4.321101 9.799503 5.690837 36 H 3.490638 1.080445 2.217303 6.597991 2.935286 37 H 4.831966 2.704203 2.724294 4.581364 2.162580 38 H 6.868400 5.049429 4.644149 2.671483 3.409832 39 H 6.179681 5.895157 4.632005 2.673870 3.409263 40 H 3.770593 4.054224 2.686432 4.592733 2.151289 41 H 4.921713 7.183185 6.346584 9.905594 7.002517 42 H 7.649638 10.044402 9.653793 14.032172 10.665407 43 H 6.499646 8.717604 8.643538 13.650970 9.862085 44 H 3.319980 5.021617 4.914601 9.805449 6.037742 45 H 2.547924 3.884655 3.480256 8.044849 4.407859 46 H 2.770090 4.825103 4.206804 8.595957 5.101472 47 H 2.706271 4.518837 4.415820 9.444279 5.593425 48 H 3.437093 5.719583 5.411818 10.256954 6.533493 21 22 23 24 25 21 C 0.000000 22 C 1.383511 0.000000 23 C 2.413178 1.404144 0.000000 24 C 2.787119 2.425961 1.402781 0.000000 25 C 2.413719 2.788477 2.414065 1.385048 0.000000 26 C 8.087244 9.135747 9.084317 7.951699 6.727748 27 C 8.794616 9.715201 9.468704 8.223796 7.121540 28 C 10.176654 11.101430 10.837595 9.575600 8.494824 29 C 10.906967 11.929890 11.794891 10.591479 9.431655 30 C 10.353876 11.472414 11.497894 10.390035 9.145630 31 C 8.990177 10.129013 10.209484 9.149589 7.875448 32 H 8.150775 8.605838 8.226756 7.319524 6.787345 33 H 9.172010 10.140828 10.148289 9.170628 8.092159 34 H 5.226692 6.107766 5.920133 4.759608 3.568962 35 H 6.801138 8.071424 8.402316 7.536866 6.159415 36 H 2.896089 4.223586 5.271261 5.297481 4.307249 37 H 1.085768 2.132386 3.391882 3.872782 3.402585 38 H 2.147186 1.084788 2.157858 3.407844 3.873240 39 H 3.871957 3.408162 2.156735 1.084853 2.147942 40 H 3.395624 3.872997 3.397894 2.143273 1.084546 41 H 8.379901 9.187266 8.807818 7.508202 6.505719 42 H 11.987014 13.001039 12.840741 11.618897 10.479278 43 H 11.061450 12.231376 12.342587 11.284386 10.009006 44 H 7.052896 8.206714 8.487670 7.667456 6.420318 45 H 5.426478 6.506867 6.742687 5.954314 4.753338 46 H 6.438268 7.429754 7.332820 6.194821 4.969430 47 H 6.758017 7.917645 8.105414 7.168747 5.865854 48 H 7.826352 8.932907 8.952669 7.851768 6.570903 26 27 28 29 30 26 C 0.000000 27 C 1.395759 0.000000 28 C 2.409070 1.386754 0.000000 29 C 2.827938 2.431201 1.386956 0.000000 30 C 2.445992 2.789019 2.383623 1.390807 0.000000 31 C 1.396134 2.380963 2.722970 2.394916 1.385450 32 H 5.548955 5.481609 6.261044 7.028985 7.081982 33 H 3.044989 3.525452 3.891357 3.872038 3.428204 34 H 3.192983 3.607464 4.993763 5.877212 5.635000 35 H 2.745893 4.028598 4.985143 5.039764 4.084735 36 H 7.279193 8.328773 9.609845 10.006972 9.159137 37 H 8.400347 9.244064 10.608160 11.223267 10.548017 38 H 10.126969 10.751424 12.138164 12.935235 12.431011 39 H 8.166054 8.255623 9.560017 10.671246 10.610206 40 H 5.879546 6.157098 7.514677 8.506374 8.314308 41 H 2.148222 1.082608 2.148255 3.406415 3.871494 42 H 3.911485 3.406453 2.147826 1.083782 2.164593 43 H 3.412676 3.872536 3.381590 2.164649 1.084076 44 H 2.751847 3.995399 4.928503 4.981955 4.049922 45 H 3.456451 4.468483 5.688549 6.116033 5.422980 46 H 3.345719 3.697811 4.806817 5.522076 5.292832 47 H 4.009988 4.739885 5.673206 6.007334 5.449424 48 H 2.664942 3.188017 3.957496 4.296953 3.918353 31 32 33 34 35 31 C 0.000000 32 H 6.389353 0.000000 33 H 2.977894 4.158993 0.000000 34 H 4.433013 4.924504 4.891414 0.000000 35 H 2.810197 7.120944 4.732324 3.523625 0.000000 36 H 7.794732 8.812143 8.488838 5.316008 5.181006 37 H 9.166581 8.693337 9.400227 5.779707 6.817440 38 H 11.073833 9.439056 11.026087 7.146674 8.944234 39 H 9.442193 7.268121 9.401613 5.009886 8.074635 40 H 7.098495 6.279343 7.425697 2.714547 5.611253 41 H 3.369773 5.137684 4.106607 3.167857 4.515681 42 H 3.389302 7.787056 4.631364 6.930816 6.048062 43 H 2.136080 7.873760 3.945664 6.555975 4.557159 44 H 2.812903 5.163378 2.722934 3.607351 2.569468 45 H 4.105164 4.597703 3.812897 2.496671 3.081291 46 H 4.289589 7.333152 6.177121 2.667378 3.059608 47 H 4.450058 8.552115 6.766957 3.931483 2.515597 48 H 3.110500 7.787276 5.645667 3.748800 2.476029 36 37 38 39 40 36 H 0.000000 37 H 2.231181 0.000000 38 H 4.671378 2.458233 0.000000 39 H 6.320431 4.957595 4.302484 0.000000 40 H 4.792494 4.298971 4.957771 2.474336 0.000000 41 H 8.259911 8.940385 10.246174 7.434920 5.490780 42 H 11.070198 12.306392 14.010724 11.660435 9.536369 43 H 9.647039 11.170276 13.156657 11.559318 9.224262 44 H 5.898226 7.104159 9.041542 8.160502 5.934450 45 H 4.785161 5.597555 7.364824 6.484847 4.369266 46 H 5.843739 6.856644 8.445007 6.438894 4.120930 47 H 5.418289 6.916356 8.830022 7.609507 5.246991 48 H 6.721393 8.092422 9.915059 8.130647 5.750470 41 42 43 44 45 41 H 0.000000 42 H 4.290267 0.000000 43 H 4.955088 2.524206 0.000000 44 H 4.480408 5.979198 4.524880 0.000000 45 H 4.539761 7.171404 6.076030 1.773019 0.000000 46 H 3.526291 6.487353 6.131301 4.749626 4.370938 47 H 4.902566 6.930939 6.036901 4.908080 4.838785 48 H 3.529159 5.203129 4.629568 4.430276 4.736898 46 47 48 46 H 0.000000 47 H 1.774055 0.000000 48 H 1.771366 1.770441 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): 0.2371391 0.0719547 0.0647494 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 3123.8105442466 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 : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-22563.chk" B after Tr= -0.004726 0.000131 0.001742 Rot= 1.000000 0.000058 -0.000114 0.000038 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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 1103 587. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 2955 2743. Error on total polarization charges = 0.00496 SCF Done: E(RM06L) = -1795.27804085 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 -0.000004741 0.000012376 -0.000095815 2 9 -0.000254302 -0.000120557 0.000047786 3 9 -0.000314928 0.000103155 0.000173488 4 8 -0.000347866 0.000031189 0.000138256 5 7 -0.000267945 -0.000535435 0.000119272 6 7 -0.000070903 0.000088170 -0.000092462 7 7 -0.000263973 -0.000167023 0.000071708 8 7 -0.000095740 -0.000058641 -0.000050717 9 7 -0.000165630 0.000039165 -0.000069871 10 6 0.000069314 0.000057589 -0.000076412 11 6 0.000290365 0.000306143 0.000066742 12 6 0.000270787 0.000157010 0.000045555 13 6 0.000197354 0.000034987 0.000103644 14 6 0.000225675 0.000002040 0.000019000 15 6 -0.000017601 -0.000014022 0.000024586 16 6 -0.000099489 -0.000013558 0.000030285 17 6 0.000043933 0.000061359 0.000030019 18 6 0.000078007 -0.000068549 -0.000039410 19 6 0.000326290 -0.000083935 0.000126141 20 6 0.000041539 -0.000007403 0.000008193 21 6 0.000141364 -0.000067991 -0.000120423 22 6 0.000016882 0.000045168 -0.000246643 23 6 -0.000020161 -0.000035959 0.000062372 24 6 -0.000242685 0.000063693 0.000096484 25 6 -0.000064033 0.000033993 0.000060202 26 6 0.000049926 0.000027306 -0.000062236 27 6 -0.000048421 -0.000087369 -0.000019137 28 6 0.000342768 -0.000092257 -0.000242246 29 6 -0.000006740 -0.000006959 0.000021489 30 6 0.000017540 -0.000029748 0.000026150 31 6 0.000145926 0.000055221 -0.000068140 32 1 0.000023452 0.000010092 0.000007513 33 1 -0.000025007 -0.000025878 -0.000099690 34 1 0.000107322 0.000066680 -0.000071731 35 1 -0.000108238 0.000177804 -0.000102117 36 1 0.000015456 0.000001740 0.000009914 37 1 -0.000066180 0.000038403 -0.000000617 38 1 0.000051148 -0.000031367 0.000037211 39 1 0.000032985 -0.000014919 0.000045312 40 1 -0.000044311 0.000027114 -0.000019139 41 1 -0.000026721 0.000052407 0.000035852 42 1 0.000032286 -0.000015026 -0.000000625 43 1 -0.000042433 0.000006971 0.000020421 44 1 0.000016719 0.000012073 -0.000048729 45 1 0.000031706 -0.000028557 0.000096257 46 1 0.000010888 0.000046765 -0.000005385 47 1 -0.000016337 -0.000050870 0.000004501 48 1 0.000034755 -0.000002590 0.000003194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000535435 RMS 0.000118856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371287 RMS 0.000075482 Search for a local minimum. Step number 5 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.75D-05 DEPred=-2.02D-05 R= 8.64D-01 TightC=F SS= 1.41D+00 RLast= 4.96D-02 DXNew= 5.3063D-01 1.4865D-01 Trust test= 8.64D-01 RLast= 4.96D-02 DXMaxT set to 3.16D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00248 0.00385 0.00644 0.00712 0.00863 Eigenvalues --- 0.01083 0.01200 0.01301 0.01536 0.01543 Eigenvalues --- 0.01691 0.01729 0.01762 0.01804 0.01901 Eigenvalues --- 0.02003 0.02049 0.02050 0.02124 0.02133 Eigenvalues --- 0.02154 0.02173 0.02174 0.02177 0.02185 Eigenvalues --- 0.02203 0.02209 0.02217 0.02230 0.02236 Eigenvalues --- 0.02245 0.02255 0.02258 0.02319 0.02430 Eigenvalues --- 0.02472 0.02509 0.02962 0.04237 0.04529 Eigenvalues --- 0.04969 0.05322 0.05372 0.05588 0.05643 Eigenvalues --- 0.05899 0.06538 0.07405 0.09535 0.12643 Eigenvalues --- 0.15802 0.15876 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16011 0.16122 0.16626 Eigenvalues --- 0.17430 0.18986 0.20534 0.21950 0.22001 Eigenvalues --- 0.22403 0.22912 0.23214 0.23505 0.23685 Eigenvalues --- 0.23845 0.23975 0.24592 0.24867 0.24973 Eigenvalues --- 0.24990 0.24996 0.24999 0.25000 0.25214 Eigenvalues --- 0.26502 0.27101 0.28041 0.29516 0.29588 Eigenvalues --- 0.30046 0.31773 0.33478 0.34230 0.34433 Eigenvalues --- 0.34486 0.34512 0.34588 0.34902 0.35233 Eigenvalues --- 0.35268 0.35395 0.35417 0.35459 0.35486 Eigenvalues --- 0.35531 0.35679 0.35734 0.35932 0.36220 Eigenvalues --- 0.36765 0.39129 0.41433 0.41637 0.42266 Eigenvalues --- 0.43021 0.43087 0.44407 0.44993 0.45147 Eigenvalues --- 0.46403 0.46661 0.46687 0.46938 0.47163 Eigenvalues --- 0.47638 0.47998 0.48368 0.48668 0.51041 Eigenvalues --- 0.52602 0.52840 0.53526 0.55766 0.58100 Eigenvalues --- 0.61988 0.63478 1.22302 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.26637483D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.65841 0.37986 0.01802 -0.23803 0.18174 Iteration 1 RMS(Cart)= 0.00678183 RMS(Int)= 0.00001311 Iteration 2 RMS(Cart)= 0.00002227 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29839 -0.00007 -0.00001 -0.00030 -0.00031 3.29808 R2 3.23737 0.00009 -0.00000 0.00033 0.00033 3.23770 R3 2.57067 0.00020 -0.00001 0.00037 0.00036 2.57103 R4 2.54261 -0.00037 0.00003 -0.00065 -0.00062 2.54199 R5 2.66003 -0.00024 -0.00003 -0.00043 -0.00046 2.65958 R6 1.83874 -0.00010 0.00002 -0.00018 -0.00016 1.83858 R7 2.56818 -0.00007 -0.00007 -0.00022 -0.00029 2.56789 R8 2.55206 0.00017 0.00007 0.00035 0.00042 2.55248 R9 2.73164 -0.00034 0.00015 -0.00110 -0.00095 2.73069 R10 2.50537 0.00003 -0.00002 0.00006 0.00004 2.50540 R11 2.56859 -0.00010 0.00002 -0.00020 -0.00018 2.56841 R12 2.49777 -0.00024 -0.00008 -0.00055 -0.00063 2.49715 R13 2.46812 -0.00008 0.00007 -0.00018 -0.00011 2.46801 R14 2.60577 -0.00010 0.00007 -0.00034 -0.00027 2.60550 R15 2.20881 -0.00017 0.00001 -0.00016 -0.00014 2.20866 R16 2.04318 0.00003 -0.00004 0.00006 0.00001 2.04319 R17 2.04499 0.00007 -0.00003 0.00026 0.00022 2.04522 R18 2.92946 -0.00006 0.00027 -0.00089 -0.00061 2.92885 R19 2.06481 0.00000 -0.00005 0.00032 0.00027 2.06508 R20 2.06421 0.00010 -0.00011 0.00048 0.00037 2.06458 R21 2.95377 -0.00014 0.00040 -0.00108 -0.00068 2.95309 R22 2.87251 0.00002 -0.00024 0.00027 0.00003 2.87254 R23 2.88886 -0.00000 -0.00001 0.00003 0.00002 2.88888 R24 2.83508 -0.00010 0.00030 -0.00084 -0.00054 2.83454 R25 2.06787 0.00021 0.00003 0.00042 0.00045 2.06832 R26 2.06439 -0.00002 -0.00002 -0.00001 -0.00003 2.06436 R27 2.06447 0.00004 -0.00000 0.00017 0.00017 2.06464 R28 2.06571 -0.00000 0.00001 -0.00007 -0.00005 2.06565 R29 2.59850 0.00002 -0.00006 0.00014 0.00009 2.59858 R30 2.04175 0.00000 -0.00001 -0.00001 -0.00002 2.04172 R31 2.76624 -0.00002 0.00004 -0.00006 -0.00002 2.76623 R32 2.69196 0.00016 -0.00003 0.00050 0.00047 2.69243 R33 2.65291 -0.00014 0.00002 -0.00039 -0.00037 2.65255 R34 2.65154 -0.00017 0.00004 -0.00055 -0.00051 2.65103 R35 2.61446 0.00001 0.00000 0.00009 0.00009 2.61455 R36 2.05181 0.00007 -0.00002 0.00023 0.00022 2.05202 R37 2.65345 -0.00011 0.00001 -0.00035 -0.00034 2.65311 R38 2.04995 0.00003 -0.00001 0.00008 0.00007 2.05002 R39 2.65087 -0.00011 0.00001 -0.00031 -0.00030 2.65058 R40 2.61736 0.00003 -0.00000 0.00014 0.00014 2.61750 R41 2.05007 0.00002 -0.00001 0.00003 0.00002 2.05010 R42 2.04949 0.00001 -0.00002 0.00006 0.00004 2.04954 R43 2.63760 -0.00003 -0.00005 -0.00004 -0.00010 2.63751 R44 2.63831 -0.00000 -0.00003 0.00005 0.00001 2.63833 R45 2.62059 0.00004 -0.00001 0.00005 0.00004 2.62062 R46 2.04583 -0.00004 0.00004 -0.00013 -0.00009 2.04574 R47 2.62097 -0.00001 0.00003 -0.00009 -0.00006 2.62091 R48 2.62824 0.00004 0.00001 0.00012 0.00012 2.62837 R49 2.04805 -0.00000 0.00000 -0.00002 -0.00002 2.04803 R50 2.61812 -0.00005 0.00001 -0.00012 -0.00011 2.61801 R51 2.04861 0.00003 -0.00000 0.00009 0.00008 2.04869 A1 1.55903 -0.00006 0.00013 -0.00048 -0.00035 1.55867 A2 1.86014 0.00013 -0.00040 0.00166 0.00126 1.86140 A3 1.91445 -0.00008 0.00013 -0.00002 0.00011 1.91456 A4 2.10111 0.00010 -0.00023 0.00051 0.00028 2.10139 A5 2.26380 -0.00002 0.00012 -0.00041 -0.00030 2.26350 A6 1.77452 0.00004 -0.00030 -0.00015 -0.00045 1.77407 A7 1.77884 0.00009 -0.00027 0.00005 -0.00022 1.77861 A8 1.95599 0.00004 0.00017 -0.00007 0.00010 1.95609 A9 2.02420 -0.00005 0.00037 0.00012 0.00049 2.02469 A10 2.11357 0.00003 -0.00020 -0.00002 -0.00022 2.11335 A11 2.14539 0.00002 -0.00017 -0.00010 -0.00027 2.14512 A12 1.93269 0.00001 0.00007 0.00000 0.00007 1.93276 A13 2.14076 -0.00000 0.00003 0.00011 0.00014 2.14089 A14 2.20966 -0.00000 -0.00010 -0.00009 -0.00019 2.20947 A15 1.95787 -0.00009 0.00040 -0.00076 -0.00036 1.95751 A16 1.90358 0.00002 0.00013 -0.00036 -0.00023 1.90335 A17 1.85985 0.00001 -0.00045 0.00055 0.00010 1.85995 A18 1.93070 0.00001 0.00024 -0.00052 -0.00028 1.93042 A19 1.91623 0.00003 -0.00028 0.00042 0.00014 1.91638 A20 1.89328 0.00001 -0.00007 0.00076 0.00069 1.89397 A21 1.91702 -0.00015 0.00005 -0.00052 -0.00047 1.91655 A22 1.92770 0.00009 0.00081 -0.00096 -0.00015 1.92755 A23 1.86294 0.00007 -0.00063 0.00119 0.00057 1.86350 A24 1.91218 0.00008 0.00039 -0.00040 -0.00001 1.91217 A25 1.91108 0.00017 0.00028 0.00025 0.00052 1.91161 A26 1.93239 -0.00026 -0.00093 0.00048 -0.00045 1.93194 A27 1.93646 0.00002 0.00000 -0.00007 -0.00007 1.93639 A28 1.93213 0.00005 0.00126 -0.00206 -0.00080 1.93133 A29 1.88283 -0.00007 -0.00059 0.00050 -0.00009 1.88274 A30 1.92274 -0.00008 0.00012 -0.00082 -0.00070 1.92204 A31 1.90391 0.00004 -0.00046 0.00126 0.00081 1.90472 A32 1.88437 0.00005 -0.00039 0.00131 0.00093 1.88529 A33 1.92299 -0.00006 0.00003 -0.00046 -0.00043 1.92256 A34 1.93497 0.00005 0.00001 0.00047 0.00048 1.93545 A35 1.93123 0.00000 -0.00006 0.00006 -0.00000 1.93123 A36 1.89501 0.00001 0.00003 -0.00002 0.00001 1.89502 A37 1.88997 -0.00000 0.00001 -0.00035 -0.00033 1.88964 A38 1.88847 0.00000 -0.00002 0.00028 0.00027 1.88874 A39 1.98593 0.00005 -0.00020 0.00052 0.00031 1.98624 A40 2.13088 0.00014 -0.00026 0.00091 0.00065 2.13153 A41 2.16632 -0.00019 0.00044 -0.00139 -0.00095 2.16538 A42 1.93264 0.00002 -0.00002 0.00028 0.00027 1.93290 A43 2.10398 0.00001 0.00003 -0.00009 -0.00006 2.10392 A44 2.24643 -0.00002 -0.00002 -0.00018 -0.00020 2.24623 A45 1.99116 -0.00005 -0.00007 -0.00025 -0.00032 1.99084 A46 2.08902 -0.00000 0.00013 -0.00017 -0.00003 2.08898 A47 2.20296 0.00005 -0.00006 0.00042 0.00036 2.20332 A48 2.11551 0.00005 -0.00008 0.00042 0.00035 2.11586 A49 2.09754 0.00001 0.00008 -0.00007 0.00002 2.09756 A50 2.07013 -0.00006 -0.00001 -0.00036 -0.00036 2.06977 A51 2.11168 0.00003 0.00000 0.00019 0.00019 2.11187 A52 2.09544 -0.00005 -0.00000 -0.00032 -0.00032 2.09512 A53 2.07601 0.00001 -0.00000 0.00013 0.00013 2.07613 A54 2.09293 0.00009 -0.00002 0.00044 0.00042 2.09335 A55 2.10161 0.00002 -0.00002 0.00030 0.00028 2.10190 A56 2.08863 -0.00011 0.00004 -0.00074 -0.00070 2.08793 A57 2.09629 0.00011 -0.00000 0.00042 0.00042 2.09671 A58 2.09947 0.00007 -0.00005 0.00048 0.00043 2.09990 A59 2.08742 -0.00017 0.00005 -0.00090 -0.00085 2.08657 A60 2.09399 0.00012 -0.00004 0.00065 0.00061 2.09460 A61 2.08871 -0.00011 0.00004 -0.00075 -0.00072 2.08799 A62 2.10048 -0.00000 0.00000 0.00011 0.00011 2.10059 A63 2.11021 0.00000 0.00002 -0.00001 0.00000 2.11022 A64 2.07976 -0.00006 0.00005 -0.00049 -0.00044 2.07932 A65 2.09319 0.00005 -0.00007 0.00051 0.00044 2.09363 A66 2.10328 0.00005 -0.00008 0.00006 -0.00002 2.10326 A67 2.13653 -0.00009 0.00002 -0.00016 -0.00013 2.13640 A68 2.04270 0.00004 0.00009 0.00009 0.00019 2.04288 A69 2.09344 -0.00001 -0.00005 0.00001 -0.00004 2.09340 A70 2.08814 -0.00004 -0.00001 -0.00020 -0.00021 2.08794 A71 2.10155 0.00005 0.00005 0.00019 0.00024 2.10179 A72 2.07110 0.00006 -0.00002 0.00024 0.00022 2.07132 A73 2.07493 -0.00003 0.00002 -0.00015 -0.00013 2.07481 A74 2.13715 -0.00004 -0.00000 -0.00009 -0.00010 2.13705 A75 2.06315 0.00003 0.00002 0.00007 0.00009 2.06324 A76 2.09892 -0.00005 0.00000 -0.00028 -0.00027 2.09865 A77 2.12111 0.00002 -0.00002 0.00020 0.00018 2.12129 A78 2.08094 -0.00000 -0.00002 0.00002 0.00001 2.08094 A79 2.12079 0.00004 -0.00000 0.00023 0.00023 2.12102 A80 2.08145 -0.00004 0.00002 -0.00025 -0.00024 2.08122 A81 2.08174 -0.00000 0.00000 0.00011 0.00011 2.08185 A82 2.05234 0.00003 0.00005 0.00002 0.00007 2.05240 A83 2.14899 -0.00002 -0.00004 -0.00010 -0.00015 2.14884 A84 3.14154 -0.00013 -0.00130 -0.00180 -0.00310 3.13844 A85 3.14225 0.00007 0.00160 -0.00087 0.00072 3.14297 D1 -0.00097 0.00003 0.00120 -0.00154 -0.00034 -0.00130 D2 3.12983 0.00003 -0.00078 0.00182 0.00104 3.13087 D3 0.00540 -0.00003 -0.00091 0.00093 0.00003 0.00543 D4 -3.11983 -0.00001 -0.00036 0.00021 -0.00014 -3.11997 D5 1.17925 -0.00007 -0.00046 -0.00070 -0.00116 1.17809 D6 -0.93182 -0.00014 -0.00150 0.00076 -0.00074 -0.93256 D7 -3.03362 0.00008 -0.00046 -0.00000 -0.00046 -3.03408 D8 0.01077 -0.00001 -0.00030 0.00037 0.00007 0.01084 D9 3.06726 0.00000 -0.00008 0.00117 0.00109 3.06835 D10 -0.01331 0.00001 0.00005 0.00004 0.00010 -0.01321 D11 3.14107 -0.00003 0.00045 -0.00201 -0.00156 3.13951 D12 -3.05945 -0.00002 -0.00017 -0.00091 -0.00108 -3.06053 D13 0.09493 -0.00006 0.00023 -0.00297 -0.00274 0.09219 D14 -1.58011 -0.00001 0.00035 -0.00033 0.00002 -1.58008 D15 2.55792 0.00001 -0.00031 0.00110 0.00079 2.55871 D16 0.51742 -0.00002 -0.00005 0.00010 0.00005 0.51747 D17 1.45728 0.00001 0.00061 0.00068 0.00129 1.45857 D18 -0.68788 0.00004 -0.00005 0.00211 0.00206 -0.68582 D19 -2.72838 0.00000 0.00021 0.00111 0.00132 -2.72706 D20 -0.00529 0.00001 0.00047 -0.00070 -0.00023 -0.00552 D21 3.12876 0.00000 0.00005 0.00002 0.00006 3.12882 D22 -0.00226 -0.00001 -0.00044 0.00073 0.00029 -0.00197 D23 -3.13616 0.00000 -0.00001 -0.00000 -0.00001 -3.13617 D24 0.00920 -0.00000 0.00021 -0.00043 -0.00022 0.00898 D25 3.13738 0.00004 -0.00021 0.00173 0.00152 3.13890 D26 -0.00378 -0.00002 -0.00114 0.00169 0.00055 -0.00323 D27 -3.13432 -0.00002 0.00089 -0.00177 -0.00088 -3.13520 D28 0.00815 -0.00001 0.00042 -0.00095 -0.00053 0.00762 D29 3.13979 0.00001 0.00039 -0.00042 -0.00003 3.13976 D30 0.94751 0.00001 -0.00388 0.00235 -0.00153 0.94598 D31 3.06789 0.00008 -0.00259 0.00057 -0.00202 3.06587 D32 -1.09289 -0.00009 -0.00331 0.00106 -0.00225 -1.09513 D33 3.07728 -0.00002 -0.00327 0.00099 -0.00228 3.07500 D34 -1.08552 0.00006 -0.00198 -0.00079 -0.00277 -1.08829 D35 1.03689 -0.00011 -0.00270 -0.00030 -0.00300 1.03388 D36 -1.11694 0.00003 -0.00339 0.00187 -0.00152 -1.11845 D37 1.00345 0.00010 -0.00209 0.00009 -0.00201 1.00144 D38 3.12586 -0.00007 -0.00282 0.00058 -0.00224 3.12362 D39 -1.01334 -0.00001 -0.00114 0.00057 -0.00057 -1.01391 D40 1.12708 -0.00007 -0.00010 -0.00197 -0.00207 1.12501 D41 -3.09784 -0.00002 -0.00021 -0.00124 -0.00146 -3.09930 D42 -3.12729 0.00007 -0.00198 0.00209 0.00012 -3.12717 D43 -0.98687 0.00001 -0.00094 -0.00044 -0.00138 -0.98825 D44 1.07140 0.00005 -0.00105 0.00028 -0.00077 1.07063 D45 1.04635 -0.00002 -0.00198 0.00174 -0.00024 1.04611 D46 -3.09642 -0.00008 -0.00095 -0.00079 -0.00174 -3.09816 D47 -1.03815 -0.00004 -0.00105 -0.00007 -0.00113 -1.03928 D48 -0.03201 -0.00006 -0.00482 -0.00182 -0.00664 -0.03864 D49 -3.13272 -0.00012 -0.00583 -0.00186 -0.00769 -3.14041 D50 2.04218 -0.00011 -0.00497 -0.00162 -0.00659 2.03560 D51 -1.05853 -0.00017 -0.00597 -0.00166 -0.00764 -1.06617 D52 -2.13080 -0.00007 -0.00489 -0.00165 -0.00655 -2.13735 D53 1.05167 -0.00013 -0.00590 -0.00170 -0.00760 1.04407 D54 1.01535 0.00000 0.00131 -0.00386 -0.00254 1.01281 D55 3.11357 0.00001 0.00137 -0.00387 -0.00250 3.11107 D56 -1.07418 0.00004 0.00132 -0.00317 -0.00185 -1.07603 D57 -1.13050 -0.00001 -0.00037 -0.00061 -0.00099 -1.13148 D58 0.96772 -0.00001 -0.00032 -0.00063 -0.00094 0.96678 D59 3.06316 0.00003 -0.00037 0.00008 -0.00030 3.06287 D60 3.08718 -0.00005 0.00030 -0.00249 -0.00219 3.08499 D61 -1.09779 -0.00005 0.00036 -0.00250 -0.00214 -1.09993 D62 0.99765 -0.00001 0.00030 -0.00180 -0.00150 0.99616 D63 2.32982 -0.00005 -0.00034 -0.00385 -0.00419 2.32563 D64 -0.82370 -0.00005 -0.00253 -0.00013 -0.00266 -0.82636 D65 -1.80499 -0.00005 0.00061 -0.00592 -0.00531 -1.81030 D66 1.32467 -0.00005 -0.00158 -0.00220 -0.00378 1.32090 D67 0.27249 -0.00002 -0.00010 -0.00408 -0.00418 0.26831 D68 -2.88103 -0.00002 -0.00230 -0.00035 -0.00265 -2.88368 D69 -0.00876 0.00003 0.00049 -0.00022 0.00027 -0.00849 D70 -3.13964 0.00002 0.00052 -0.00079 -0.00027 -3.13991 D71 3.11476 0.00001 -0.00012 0.00058 0.00046 3.11522 D72 -0.01611 -0.00000 -0.00008 0.00000 -0.00008 -0.01619 D73 2.99856 0.00002 -0.00030 0.00199 0.00169 3.00024 D74 -0.14574 0.00002 -0.00034 0.00213 0.00179 -0.14396 D75 -0.15430 0.00003 -0.00034 0.00259 0.00225 -0.15205 D76 2.98458 0.00003 -0.00038 0.00274 0.00235 2.98694 D77 3.13323 -0.00000 -0.00002 0.00007 0.00004 3.13327 D78 -0.02022 -0.00001 -0.00001 -0.00022 -0.00022 -0.02045 D79 -0.00570 -0.00000 0.00002 -0.00008 -0.00006 -0.00576 D80 3.12404 -0.00001 0.00004 -0.00036 -0.00032 3.12371 D81 -3.13467 0.00000 0.00001 -0.00003 -0.00002 -3.13469 D82 0.00059 0.00000 -0.00003 0.00015 0.00013 0.00072 D83 0.00428 0.00000 -0.00003 0.00011 0.00008 0.00436 D84 3.13955 0.00000 -0.00007 0.00030 0.00022 3.13977 D85 0.00294 0.00000 0.00003 -0.00006 -0.00003 0.00291 D86 3.13896 -0.00000 -0.00001 -0.00006 -0.00007 3.13889 D87 -3.12693 0.00001 0.00001 0.00023 0.00024 -3.12669 D88 0.00909 0.00000 -0.00003 0.00022 0.00020 0.00929 D89 3.14144 -0.00000 -0.00008 0.00018 0.00010 3.14154 D90 0.00132 -0.00000 -0.00006 0.00015 0.00009 0.00141 D91 0.00538 0.00000 -0.00005 0.00018 0.00014 0.00552 D92 -3.13474 0.00000 -0.00002 0.00015 0.00013 -3.13462 D93 3.14035 0.00000 0.00007 -0.00015 -0.00008 3.14027 D94 0.00046 -0.00000 0.00006 -0.00033 -0.00026 0.00020 D95 -0.00272 0.00000 0.00005 -0.00011 -0.00006 -0.00278 D96 3.14058 -0.00000 0.00004 -0.00029 -0.00025 3.14033 D97 -0.00012 -0.00000 -0.00000 -0.00002 -0.00002 -0.00015 D98 -3.13534 -0.00000 0.00004 -0.00020 -0.00016 -3.13551 D99 3.13975 0.00000 0.00001 0.00016 0.00017 3.13992 D100 0.00453 0.00000 0.00005 -0.00002 0.00002 0.00456 D101 -3.10311 -0.00002 -0.00010 -0.00056 -0.00066 -3.10377 D102 0.02790 -0.00005 -0.00043 -0.00112 -0.00155 0.02635 D103 -0.00026 0.00004 0.00086 -0.00053 0.00033 0.00007 D104 3.13075 0.00001 0.00053 -0.00109 -0.00056 3.13019 D105 -0.02285 -0.00009 -0.00024 -0.00130 -0.00155 -0.02440 D106 3.10167 0.00003 0.00017 0.00094 0.00111 3.10278 D107 -3.12490 -0.00016 -0.00121 -0.00135 -0.00256 -3.12746 D108 -0.00039 -0.00003 -0.00080 0.00090 0.00010 -0.00029 D109 3.14086 -0.00002 -0.00027 0.00018 -0.00008 3.14078 D110 0.00090 -0.00002 -0.00035 -0.00010 -0.00044 0.00046 D111 0.00993 0.00002 0.00007 0.00075 0.00082 0.01075 D112 -3.13002 0.00001 -0.00001 0.00047 0.00046 -3.12957 D113 -3.14083 -0.00002 -0.00035 0.00011 -0.00025 -3.14108 D114 -0.00116 0.00001 -0.00001 0.00001 0.00000 -0.00115 D115 -0.00088 -0.00001 -0.00027 0.00039 0.00012 -0.00076 D116 3.13879 0.00001 0.00007 0.00029 0.00037 3.13916 D117 0.00023 0.00003 0.00034 -0.00004 0.00031 0.00053 D118 3.13915 0.00005 0.00044 0.00040 0.00084 3.13999 D119 -3.13942 -0.00000 -0.00001 0.00006 0.00005 -3.13937 D120 -0.00049 0.00002 0.00009 0.00050 0.00059 0.00009 D121 3.12519 0.00012 0.00061 0.00159 0.00219 3.12738 D122 0.00041 -0.00000 0.00020 -0.00063 -0.00042 -0.00002 D123 -0.01380 0.00009 0.00051 0.00116 0.00167 -0.01213 D124 -3.13858 -0.00003 0.00011 -0.00106 -0.00095 -3.13953 Item Value Threshold Converged? Maximum Force 0.000371 0.000002 NO RMS Force 0.000075 0.000001 NO Maximum Displacement 0.035704 0.000006 NO RMS Displacement 0.006783 0.000004 NO Predicted change in Energy=-6.321917D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.947909 8.008114 6.693124 2 9 0 -2.032385 10.799211 2.879319 3 9 0 2.338630 9.532168 -0.079918 4 8 0 1.108000 8.391122 4.404285 5 7 0 1.144086 11.159314 5.053435 6 7 0 2.193250 10.878631 5.870132 7 7 0 2.733915 12.529486 4.397861 8 7 0 -0.473984 7.350432 6.496541 9 7 0 3.695768 4.202858 12.066294 10 6 0 3.109077 11.731298 5.431986 11 6 0 1.491581 12.133056 4.184240 12 6 0 -0.069728 10.378798 5.127814 13 6 0 -0.043548 9.164185 4.165438 14 6 0 -1.331347 8.303813 4.373740 15 6 0 -1.328427 7.083765 3.452604 16 6 0 -1.452172 7.869963 5.804507 17 6 0 -2.175920 7.319387 8.058827 18 6 0 -0.859441 7.034408 7.782061 19 6 0 2.922701 4.687872 11.336116 20 6 0 0.109218 6.438428 8.703632 21 6 0 -0.194143 6.258794 10.062302 22 6 0 0.721350 5.686011 10.927188 23 6 0 1.976797 5.278124 10.449072 24 6 0 2.292746 5.457464 9.094314 25 6 0 1.367822 6.030539 8.237191 26 6 0 0.047877 9.655325 2.729794 27 6 0 1.161618 9.349905 1.946020 28 6 0 1.253660 9.841563 0.652597 29 6 0 0.270186 10.640401 0.088511 30 6 0 -0.845411 10.952263 0.858386 31 6 0 -0.935100 10.459664 2.150134 32 1 0 4.088912 11.780427 5.886435 33 1 0 0.811378 12.517604 3.435387 34 1 0 1.000895 7.996871 5.287288 35 1 0 -2.196348 8.930821 4.135869 36 1 0 -2.726140 7.149404 8.972993 37 1 0 -1.155028 6.581228 10.452016 38 1 0 0.478103 5.553864 11.976099 39 1 0 3.262908 5.143846 8.723694 40 1 0 1.610942 6.163611 7.188633 41 1 0 1.954165 8.738010 2.357584 42 1 0 0.379844 11.007186 -0.925396 43 1 0 -1.645362 11.573438 0.471687 44 1 0 -0.923334 11.024904 4.908494 45 1 0 -0.153850 10.031258 6.160170 46 1 0 -0.440051 6.475278 3.636699 47 1 0 -2.214080 6.466480 3.620743 48 1 0 -1.321075 7.392415 2.404015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813888 0.000000 3 F 8.726072 5.428467 0.000000 4 O 4.672888 4.241042 4.787955 0.000000 5 N 5.418770 3.866060 5.515963 2.843516 0.000000 6 N 5.945477 5.177573 6.102229 3.084506 1.358868 7 N 7.615391 5.293151 5.402839 4.446313 2.198797 8 N 2.567391 5.235168 7.478006 2.821922 4.382726 9 N 9.353576 12.677702 13.333186 9.107386 10.202135 10 C 7.220779 5.815456 5.984216 4.027065 2.081264 11 C 6.558865 3.987517 5.066078 3.767973 1.350713 12 C 4.044041 3.014051 5.799779 2.421031 1.445019 13 C 4.020076 2.878000 4.881929 1.407387 2.485870 14 C 2.842579 2.991949 5.900225 2.441100 3.839744 15 C 3.738731 3.824756 5.649841 2.924219 5.028527 16 C 1.745267 4.180175 7.194411 2.964238 4.257287 17 C 1.713317 6.241561 9.566438 5.028760 5.899141 18 C 2.548644 6.291774 8.847439 4.137737 5.336138 19 C 8.188129 11.550704 12.415079 8.065822 9.193211 20 C 3.981467 7.584558 9.575607 4.826485 6.056538 21 C 4.689852 8.694238 10.954202 6.185107 7.134052 22 C 6.064893 9.924519 11.771360 7.072156 8.039697 23 C 6.768509 10.191030 11.361665 6.854561 8.024631 24 C 6.303650 9.266455 10.038519 5.657415 7.082317 25 C 4.992042 7.937785 9.076243 4.508994 6.040753 26 C 5.234121 2.378723 3.627285 2.350742 2.977073 27 C 6.420562 3.629489 2.350107 2.639168 3.595872 28 C 7.583053 4.083316 1.345163 4.024942 4.595199 29 C 7.804229 3.621555 2.352660 4.938329 5.067883 30 C 6.865324 2.348723 3.610429 4.790475 4.647516 31 C 5.540781 1.360528 4.068254 3.678902 3.638912 32 H 8.024833 6.890269 6.611772 4.750789 3.122767 33 H 6.714208 3.368838 4.858261 4.249070 2.138627 34 H 4.191605 4.780399 5.740520 0.972934 3.174309 35 H 2.820601 2.257583 6.220972 3.358874 4.119054 36 H 2.446296 7.136894 10.643526 6.092256 6.813293 37 H 4.402238 8.712456 11.481957 6.706121 7.442411 38 H 6.758012 10.796649 12.831057 8.110436 8.932406 39 H 7.134529 9.704639 9.880043 5.817708 7.358401 40 H 4.942757 7.302932 8.044162 3.601021 5.452896 41 H 6.584830 4.518112 2.592280 2.241721 3.713025 42 H 8.837999 4.509763 2.593714 5.981597 6.029397 43 H 7.287966 2.558497 4.510349 5.759641 5.380049 44 H 4.047818 2.323463 6.144340 3.364127 2.076848 45 H 3.490547 3.857801 6.737970 2.713935 2.044996 46 H 4.240363 4.669642 5.556877 2.579943 5.143619 47 H 3.514920 4.399464 6.619706 3.918469 5.945803 48 H 4.628405 3.512568 4.913441 3.301348 5.223597 6 7 8 9 10 6 N 0.000000 7 N 2.277109 0.000000 8 N 4.467070 6.443421 0.000000 9 N 9.231248 11.360580 7.636505 0.000000 10 C 1.325803 1.359142 5.758784 10.051650 0.000000 11 C 2.215435 1.321434 5.664245 11.396195 2.081964 12 C 2.433503 3.608145 3.347810 10.023158 3.467936 13 C 3.293717 4.369620 2.984797 10.050909 4.258316 14 C 4.614288 5.863723 2.479977 10.063057 5.708318 15 C 5.713813 6.859448 3.172812 10.379683 6.723761 16 C 4.727102 6.419746 1.306015 8.897131 5.987793 17 C 6.045515 8.040789 2.310473 7.762040 7.368612 18 C 5.268059 7.386535 1.378771 6.864565 6.582762 19 C 8.290632 10.472151 6.484458 1.168773 9.192570 20 C 5.664566 7.907572 2.458277 5.400798 6.907770 21 C 6.679583 8.943210 3.739604 4.834694 7.892996 22 C 7.396189 9.670351 4.881573 3.513470 8.511403 23 C 7.237349 9.474842 5.091492 2.593544 8.252070 24 C 6.308273 8.500871 4.241056 3.517836 7.310269 25 C 5.457866 7.670918 2.857312 4.839606 6.587852 26 C 3.995100 4.272944 4.446712 11.410817 4.580660 27 C 4.335888 4.312004 5.232622 11.633313 4.649257 28 C 5.401946 4.841807 6.583477 12.962692 5.464086 29 C 6.097711 5.311224 7.241583 14.022976 6.148340 30 C 5.861440 5.275139 6.700741 13.848970 6.096121 31 C 4.878575 4.774737 5.363879 12.606458 5.361247 32 H 2.099294 2.147780 6.388826 9.785948 1.081210 33 H 3.244038 2.150034 6.141863 12.326689 3.143900 34 H 3.172690 4.933462 2.013813 8.222639 4.290841 35 H 5.105899 6.109544 3.322189 10.952731 6.137599 36 H 6.909072 8.926888 3.353421 7.713077 8.220842 37 H 7.118448 9.335869 4.086720 5.638507 8.361012 38 H 8.281166 10.544083 5.844629 3.490949 9.375934 39 H 6.494208 8.575567 4.877869 3.499400 7.365699 40 H 4.930410 7.040870 2.496889 5.655319 6.027384 41 H 4.120366 4.375618 4.995222 10.856327 4.443596 42 H 7.034499 6.016320 8.317814 15.035899 6.956246 43 H 6.660399 5.958770 7.450152 14.740694 6.872713 44 H 3.264849 3.987479 4.028095 10.913777 4.127151 45 H 2.512179 4.205481 2.720746 9.147246 3.750611 46 H 5.595714 6.877999 2.990943 9.660588 6.591290 47 H 6.629584 7.864262 3.475560 10.553560 7.702916 48 H 6.043025 6.841627 4.179484 11.344674 6.900779 11 12 13 14 15 11 C 0.000000 12 C 2.530897 0.000000 13 C 3.342329 1.549882 0.000000 14 C 4.761084 2.542807 1.562708 0.000000 15 C 5.829500 3.904855 2.546997 1.528731 0.000000 16 C 5.428158 2.943351 2.519083 1.499972 2.482915 17 C 7.185708 4.731477 4.807158 3.906695 4.689461 18 C 6.668420 4.342075 4.275698 3.667525 4.355064 19 C 10.422486 8.937801 8.958495 8.924496 9.271578 20 C 7.400312 5.324003 5.296063 4.929792 5.482387 21 C 8.479400 6.429547 6.575483 6.151022 6.756869 22 C 9.360822 7.502053 7.642253 7.349431 7.875576 23 C 9.299120 7.649896 7.659459 7.550381 7.945778 24 C 8.325516 6.747884 6.594837 6.596937 6.898307 25 C 7.326830 5.535533 5.328309 5.232546 5.592076 26 C 3.215407 2.507537 1.520082 2.536020 3.004927 27 C 3.586701 3.563516 2.532338 3.633594 3.688566 28 C 4.216640 4.697611 3.805476 4.784751 4.702411 29 C 4.527120 5.057524 4.347295 5.136900 5.149985 30 C 4.232860 4.377049 3.844060 4.428107 4.682793 31 C 3.581425 3.101932 2.556282 3.122359 3.639757 32 H 3.125372 4.453578 5.184957 6.614703 7.571640 33 H 1.082281 2.866208 3.536847 4.819523 5.840006 34 H 4.308771 2.616341 1.926663 2.523516 3.102510 35 H 4.884410 2.757372 2.165613 1.094508 2.152151 36 H 8.096796 5.680749 5.862442 4.942796 5.694963 37 H 8.781364 6.629219 6.886808 6.320113 7.019571 38 H 10.248218 8.395184 8.620497 8.284455 8.846135 39 H 8.520170 7.172275 6.919066 7.072105 7.254518 40 H 6.683928 4.983917 4.569518 4.600125 4.841951 41 H 3.882910 3.802959 2.727786 3.879175 3.835493 42 H 5.349011 6.102323 5.430701 6.190093 6.121954 43 H 4.892507 5.058588 4.691919 5.100497 5.398471 44 H 2.753971 1.092794 2.188248 2.802993 4.220935 45 H 3.321038 1.092529 2.177828 2.749890 4.171122 46 H 6.003453 4.195000 2.768935 2.163603 1.092410 47 H 6.794080 4.709112 3.505070 2.173020 1.092562 48 H 5.792573 4.231244 2.806039 2.170384 1.093096 16 17 18 19 20 16 C 0.000000 17 C 2.430824 0.000000 18 C 2.227152 1.375111 0.000000 19 C 7.737178 6.607680 5.695800 0.000000 20 C 3.590565 2.532532 1.463825 4.232034 0.000000 21 C 4.723063 3.011015 2.498739 3.715524 1.403667 22 C 5.977935 4.391991 3.769469 2.451418 2.425910 23 C 6.328305 5.208174 4.271033 1.424774 2.807261 24 C 5.537815 4.950553 3.760990 2.452507 2.425432 25 C 4.153769 3.775056 2.485074 3.718029 1.402863 26 C 3.858953 6.229002 5.763491 10.344514 6.785198 27 C 4.889790 7.254556 6.595876 10.630611 7.433005 28 C 6.144177 8.542578 7.948243 11.978473 8.815341 29 C 6.581371 8.974325 8.571461 12.999118 9.586594 30 C 5.859423 8.174007 7.955316 12.775918 9.101313 31 C 4.508697 6.805411 6.592169 11.514273 7.759463 32 H 6.782481 7.991764 7.113669 9.020167 7.232670 33 H 5.686558 7.571103 7.193792 11.321833 8.074887 34 H 2.510211 4.269961 3.257464 7.157593 3.859434 35 H 2.112716 4.241077 4.321854 9.800553 5.691407 36 H 3.490201 1.080433 2.217230 6.599462 2.935524 37 H 4.832026 2.704525 2.724226 4.581954 2.162304 38 H 6.868685 5.050340 4.644458 2.671251 3.409923 39 H 6.179430 5.895412 4.631917 2.673650 3.409121 40 H 3.769630 4.053810 2.685746 4.593488 2.150795 41 H 4.923201 7.181523 6.343783 9.897259 6.997444 42 H 7.647878 10.042314 9.650834 14.026566 10.661377 43 H 6.495538 8.714536 8.640720 13.649691 9.859604 44 H 3.322072 5.022393 4.917879 9.811437 6.041937 45 H 2.546238 3.879163 3.479870 8.050302 4.409856 46 H 2.769283 4.825037 4.203872 8.589758 5.096750 47 H 2.705382 4.519457 4.412953 9.438058 5.588761 48 H 3.436361 5.719527 5.409681 10.252152 6.530007 21 22 23 24 25 21 C 0.000000 22 C 1.383559 0.000000 23 C 2.413355 1.403964 0.000000 24 C 2.786350 2.425067 1.402624 0.000000 25 C 2.413061 2.787958 2.414414 1.385121 0.000000 26 C 8.084594 9.132704 9.081181 7.947867 6.724042 27 C 8.790170 9.709755 9.462865 8.217583 7.116147 28 C 10.172262 11.095909 10.831381 9.568836 8.488993 29 C 10.903696 11.925873 11.790155 10.585749 9.426379 30 C 10.352046 11.470350 11.495301 10.386114 9.141582 31 C 8.988811 10.127599 10.207833 9.146728 7.872284 32 H 8.140691 8.596021 8.219405 7.314134 6.781710 33 H 9.170592 10.139322 10.146922 9.168614 8.090053 34 H 5.220132 6.101368 5.915063 4.755094 3.564130 35 H 6.802291 8.072408 8.403205 7.536734 6.159203 36 H 2.896686 4.224404 5.272392 5.297792 4.307411 37 H 1.085883 2.132603 3.392111 3.872125 3.401982 38 H 2.147431 1.084825 2.157296 3.406891 3.872758 39 H 3.871199 3.407176 2.156163 1.084864 2.148083 40 H 3.394902 3.872502 3.398293 2.143623 1.084568 41 H 8.374032 9.180014 8.800199 7.500677 6.499537 42 H 11.983580 12.996742 12.835534 11.612631 10.473592 43 H 11.060351 12.230316 12.340957 11.281114 10.005302 44 H 7.057568 8.211787 8.493188 7.672070 6.424430 45 H 5.427683 6.509348 6.747341 5.959415 4.757652 46 H 6.433950 7.424488 7.326851 6.187866 4.962935 47 H 6.754033 7.912649 8.099488 7.161674 5.859322 48 H 7.823326 8.929042 8.948135 7.846263 6.565882 26 27 28 29 30 26 C 0.000000 27 C 1.395708 0.000000 28 C 2.409014 1.386774 0.000000 29 C 2.827751 2.431125 1.386923 0.000000 30 C 2.445850 2.789025 2.383716 1.390871 0.000000 31 C 1.396141 2.381061 2.723112 2.394926 1.385392 32 H 5.550712 5.477532 6.260265 7.035500 7.093284 33 H 3.045232 3.517840 3.885966 3.875353 3.440375 34 H 3.193664 3.608408 4.994712 5.877880 5.635456 35 H 2.745632 4.030757 4.986500 5.038606 4.080827 36 H 7.276836 8.326777 9.608096 10.004951 9.156730 37 H 8.398200 9.240368 10.604725 11.220978 10.547016 38 H 10.124289 10.746144 12.132912 12.931776 12.429720 39 H 8.161905 8.248832 9.552394 10.664656 10.605615 40 H 5.875073 6.151371 7.508313 8.500060 8.308844 41 H 2.148008 1.082558 2.148375 3.406401 3.871451 42 H 3.911285 3.406285 2.147625 1.083773 2.164751 43 H 3.412516 3.872582 3.381782 2.164880 1.084121 44 H 2.750587 3.991102 4.924658 4.980418 4.051508 45 H 3.456804 4.466963 5.687744 6.116854 5.425442 46 H 3.342641 3.699625 4.806807 5.517456 5.284575 47 H 4.009859 4.744911 5.676821 6.005818 5.442988 48 H 2.664755 3.194572 3.961698 4.294541 3.909954 31 32 33 34 35 31 C 0.000000 32 H 6.398833 0.000000 33 H 2.989511 4.158521 0.000000 34 H 4.433414 4.920378 4.889016 0.000000 35 H 2.805574 7.119637 4.733085 3.524257 0.000000 36 H 7.792114 8.798758 8.485085 5.309747 5.181881 37 H 9.165799 8.681884 9.398957 5.772908 6.818992 38 H 11.073103 9.428257 11.024904 7.140153 8.945711 39 H 9.438902 7.264745 9.399388 5.006530 8.074206 40 H 7.094003 6.275721 7.422896 2.710740 5.610016 41 H 3.369715 5.125060 4.093037 3.168782 4.519538 42 H 3.389358 7.794622 4.635085 6.931461 6.046855 43 H 2.135919 7.889502 3.963652 6.556259 4.551180 44 H 2.815703 5.162344 2.721657 3.607648 2.569571 45 H 4.107830 4.597342 3.812876 2.496816 3.079050 46 H 4.281387 7.329217 6.173840 2.667586 3.059974 47 H 4.443421 8.549801 6.767854 3.931352 2.517667 48 H 3.101845 7.787801 5.646117 3.751023 2.476310 36 37 38 39 40 36 H 0.000000 37 H 2.231306 0.000000 38 H 4.672427 2.458744 0.000000 39 H 6.320848 4.956947 4.301324 0.000000 40 H 4.792286 4.298216 4.957312 2.474939 0.000000 41 H 8.257879 8.935246 10.238817 7.426856 5.484922 42 H 11.068321 12.304083 14.007033 11.653144 9.529601 43 H 9.644291 11.170030 13.156591 11.555362 9.218846 44 H 5.898285 7.108487 9.046953 8.165000 5.937488 45 H 4.778465 5.596875 7.366916 6.490970 4.373891 46 H 5.844372 6.853537 8.440237 6.431340 4.113386 47 H 5.419886 6.913830 8.825684 7.601768 5.239500 48 H 6.721959 8.090483 9.911715 8.124488 5.744497 41 42 43 44 45 41 H 0.000000 42 H 4.290175 0.000000 43 H 4.955084 2.524667 0.000000 44 H 4.474039 5.977697 4.528517 0.000000 45 H 4.536064 7.172344 6.079619 1.773734 0.000000 46 H 3.533887 6.482525 6.120565 4.748697 4.369761 47 H 4.912197 6.929202 6.026692 4.909537 4.837445 48 H 3.541183 5.200450 4.617360 4.430077 4.736518 46 47 48 46 H 0.000000 47 H 1.774123 0.000000 48 H 1.771116 1.770661 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): 0.2370239 0.0720102 0.0647884 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 3124.2545672579 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 : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-22563.chk" B after Tr= -0.000926 0.001831 -0.002342 Rot= 1.000000 -0.000079 0.000010 0.000033 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2464 508. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 220. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2198 1151. Error on total polarization charges = 0.00496 SCF Done: E(RM06L) = -1795.27804486 A.U. after 9 cycles NFock= 9 Conv=0.90D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000076155 -0.000082919 0.000013378 2 9 0.000003251 0.000058065 0.000028103 3 9 -0.000100487 0.000039988 0.000063726 4 8 -0.000021304 0.000083490 -0.000202525 5 7 -0.000221755 -0.000206746 -0.000073623 6 7 -0.000029566 0.000257171 -0.000156947 7 7 -0.000079705 -0.000140258 0.000150907 8 7 -0.000067913 -0.000144587 0.000043363 9 7 0.000025983 -0.000013116 -0.000058240 10 6 0.000405353 -0.000007415 0.000105884 11 6 -0.000081488 0.000110459 -0.000040516 12 6 0.000027994 0.000172962 0.000008820 13 6 0.000172674 -0.000140619 0.000096942 14 6 -0.000036952 -0.000070039 0.000009297 15 6 -0.000034386 -0.000003606 -0.000029668 16 6 -0.000083367 0.000079296 -0.000007140 17 6 0.000019953 0.000033973 0.000106400 18 6 -0.000072618 0.000018646 0.000018101 19 6 -0.000102638 0.000049523 0.000080409 20 6 -0.000045765 0.000018104 -0.000001225 21 6 0.000007081 -0.000035043 0.000079971 22 6 -0.000098809 0.000042792 0.000006091 23 6 0.000101363 -0.000041588 -0.000060284 24 6 -0.000038783 0.000032688 -0.000066956 25 6 0.000123701 -0.000032090 -0.000010229 26 6 0.000044624 0.000022632 0.000021855 27 6 -0.000015259 0.000019687 0.000021582 28 6 0.000164050 -0.000068606 -0.000132031 29 6 -0.000062705 0.000036819 0.000048170 30 6 0.000009562 0.000015691 -0.000012877 31 6 0.000025270 -0.000027661 -0.000043182 32 1 0.000028828 0.000007446 0.000015403 33 1 -0.000027131 -0.000048013 -0.000002703 34 1 -0.000022698 0.000046828 -0.000037636 35 1 0.000024945 -0.000083853 0.000015042 36 1 -0.000006782 -0.000005298 0.000017184 37 1 0.000004323 -0.000014062 0.000013046 38 1 -0.000018173 -0.000000249 0.000012767 39 1 0.000021788 -0.000001306 -0.000024038 40 1 0.000013555 -0.000015600 0.000001334 41 1 -0.000003613 -0.000003926 0.000025995 42 1 0.000010743 -0.000002500 -0.000005307 43 1 -0.000003124 -0.000003698 0.000006547 44 1 -0.000038966 -0.000019408 -0.000004099 45 1 -0.000026191 0.000033988 -0.000015276 46 1 0.000008443 0.000024176 0.000011583 47 1 0.000022655 0.000016520 -0.000007431 48 1 -0.000002118 -0.000008737 -0.000029966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000405353 RMS 0.000076750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000285296 RMS 0.000060397 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= -4.01D-06 DEPred=-6.32D-06 R= 6.35D-01 TightC=F SS= 1.41D+00 RLast= 2.42D-02 DXNew= 5.3063D-01 7.2486D-02 Trust test= 6.35D-01 RLast= 2.42D-02 DXMaxT set to 3.16D-01 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00249 0.00373 0.00487 0.00763 0.00882 Eigenvalues --- 0.01089 0.01193 0.01298 0.01537 0.01551 Eigenvalues --- 0.01678 0.01733 0.01804 0.01815 0.01933 Eigenvalues --- 0.02011 0.02049 0.02051 0.02124 0.02133 Eigenvalues --- 0.02153 0.02173 0.02174 0.02175 0.02202 Eigenvalues --- 0.02208 0.02217 0.02228 0.02231 0.02238 Eigenvalues --- 0.02247 0.02255 0.02263 0.02323 0.02422 Eigenvalues --- 0.02450 0.02500 0.03285 0.04266 0.04523 Eigenvalues --- 0.04967 0.05326 0.05389 0.05572 0.05636 Eigenvalues --- 0.05907 0.06972 0.07559 0.09522 0.12676 Eigenvalues --- 0.15387 0.15937 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16074 0.16096 0.17048 Eigenvalues --- 0.18286 0.18966 0.20606 0.21921 0.21981 Eigenvalues --- 0.22369 0.22778 0.23352 0.23474 0.23569 Eigenvalues --- 0.23785 0.24015 0.24561 0.24917 0.24984 Eigenvalues --- 0.24996 0.24999 0.25000 0.25210 0.25419 Eigenvalues --- 0.26684 0.27738 0.29389 0.29559 0.29952 Eigenvalues --- 0.30504 0.33174 0.33884 0.34294 0.34456 Eigenvalues --- 0.34474 0.34578 0.34840 0.34855 0.35210 Eigenvalues --- 0.35393 0.35416 0.35446 0.35480 0.35531 Eigenvalues --- 0.35627 0.35680 0.35926 0.36184 0.36551 Eigenvalues --- 0.36807 0.39011 0.41444 0.41724 0.42262 Eigenvalues --- 0.43016 0.43129 0.43888 0.45145 0.45952 Eigenvalues --- 0.46443 0.46662 0.46705 0.46938 0.47162 Eigenvalues --- 0.47637 0.48007 0.48543 0.49679 0.51197 Eigenvalues --- 0.52334 0.52847 0.53538 0.55216 0.58352 Eigenvalues --- 0.63140 0.64070 1.22190 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-4.88350558D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.11756 0.17137 -0.18242 -0.02924 -0.04622 RFO-DIIS coefs: -0.03106 Iteration 1 RMS(Cart)= 0.00492420 RMS(Int)= 0.00000288 Iteration 2 RMS(Cart)= 0.00000642 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29808 0.00002 -0.00023 0.00011 -0.00013 3.29795 R2 3.23770 -0.00001 0.00008 0.00002 0.00009 3.23779 R3 2.57103 0.00003 0.00005 0.00009 0.00014 2.57117 R4 2.54199 -0.00012 0.00000 -0.00028 -0.00028 2.54171 R5 2.65958 -0.00015 0.00002 -0.00032 -0.00030 2.65927 R6 1.83858 -0.00005 0.00005 -0.00013 -0.00008 1.83850 R7 2.56789 0.00011 -0.00016 0.00017 0.00000 2.56789 R8 2.55248 -0.00002 0.00009 0.00001 0.00010 2.55258 R9 2.73069 -0.00001 -0.00012 -0.00017 -0.00030 2.73039 R10 2.50540 0.00003 0.00000 0.00004 0.00005 2.50545 R11 2.56841 -0.00003 -0.00002 -0.00006 -0.00008 2.56833 R12 2.49715 0.00014 -0.00017 0.00011 -0.00006 2.49708 R13 2.46801 0.00005 0.00004 -0.00001 0.00003 2.46804 R14 2.60550 0.00007 -0.00006 0.00006 -0.00000 2.60550 R15 2.20866 -0.00001 -0.00003 -0.00003 -0.00005 2.20861 R16 2.04319 0.00003 -0.00003 0.00008 0.00005 2.04324 R17 2.04522 0.00000 0.00004 0.00003 0.00007 2.04529 R18 2.92885 0.00011 -0.00027 0.00026 -0.00001 2.92885 R19 2.06508 0.00002 0.00013 -0.00000 0.00013 2.06521 R20 2.06458 -0.00002 0.00009 -0.00001 0.00008 2.06466 R21 2.95309 0.00028 -0.00018 0.00054 0.00036 2.95345 R22 2.87254 0.00001 -0.00010 0.00011 0.00001 2.87255 R23 2.88888 0.00001 0.00002 0.00000 0.00003 2.88891 R24 2.83454 0.00021 -0.00015 0.00032 0.00017 2.83471 R25 2.06832 -0.00007 0.00006 -0.00003 0.00002 2.06834 R26 2.06436 -0.00001 0.00000 -0.00002 -0.00002 2.06434 R27 2.06464 -0.00003 0.00006 -0.00004 0.00001 2.06466 R28 2.06565 0.00003 -0.00003 0.00005 0.00002 2.06567 R29 2.59858 -0.00006 0.00003 -0.00006 -0.00004 2.59855 R30 2.04172 0.00002 -0.00002 0.00004 0.00002 2.04174 R31 2.76623 -0.00002 0.00002 -0.00006 -0.00003 2.76619 R32 2.69243 -0.00005 0.00013 -0.00004 0.00009 2.69252 R33 2.65255 0.00005 -0.00009 0.00004 -0.00005 2.65249 R34 2.65103 0.00010 -0.00016 0.00010 -0.00005 2.65097 R35 2.61455 -0.00009 0.00006 -0.00013 -0.00007 2.61448 R36 2.05202 -0.00000 0.00004 0.00002 0.00006 2.05208 R37 2.65311 0.00008 -0.00012 0.00010 -0.00002 2.65309 R38 2.05002 0.00002 0.00000 0.00005 0.00005 2.05007 R39 2.65058 0.00004 -0.00009 0.00004 -0.00005 2.65053 R40 2.61750 -0.00008 0.00008 -0.00012 -0.00004 2.61746 R41 2.05010 0.00003 -0.00002 0.00006 0.00004 2.05014 R42 2.04954 -0.00000 0.00001 0.00000 0.00001 2.04955 R43 2.63751 0.00000 -0.00005 0.00002 -0.00003 2.63747 R44 2.63833 0.00001 0.00001 0.00001 0.00001 2.63834 R45 2.62062 0.00005 -0.00003 0.00009 0.00006 2.62068 R46 2.04574 0.00001 -0.00002 0.00000 -0.00001 2.04572 R47 2.62091 0.00004 -0.00006 0.00007 0.00001 2.62092 R48 2.62837 -0.00002 0.00006 -0.00003 0.00002 2.62839 R49 2.04803 0.00001 -0.00001 0.00001 -0.00000 2.04803 R50 2.61801 -0.00001 -0.00003 -0.00002 -0.00005 2.61796 R51 2.04869 -0.00000 0.00002 0.00000 0.00002 2.04871 A1 1.55867 0.00013 -0.00010 0.00027 0.00017 1.55884 A2 1.86140 -0.00007 0.00028 -0.00017 0.00011 1.86151 A3 1.91456 -0.00015 0.00023 -0.00048 -0.00025 1.91431 A4 2.10139 0.00012 0.00016 0.00030 0.00045 2.10184 A5 2.26350 0.00003 -0.00032 0.00022 -0.00011 2.26340 A6 1.77407 0.00027 -0.00046 0.00089 0.00043 1.77450 A7 1.77861 0.00020 -0.00035 0.00072 0.00037 1.77898 A8 1.95609 0.00006 0.00005 0.00013 0.00018 1.95627 A9 2.02469 -0.00029 0.00051 -0.00099 -0.00048 2.02421 A10 2.11335 0.00015 -0.00027 0.00052 0.00025 2.11360 A11 2.14512 0.00014 -0.00024 0.00046 0.00022 2.14534 A12 1.93276 -0.00004 0.00006 -0.00012 -0.00006 1.93270 A13 2.14089 -0.00003 0.00012 -0.00018 -0.00006 2.14083 A14 2.20947 0.00007 -0.00018 0.00031 0.00013 2.20960 A15 1.95751 -0.00003 0.00016 -0.00027 -0.00011 1.95741 A16 1.90335 0.00003 -0.00026 0.00013 -0.00013 1.90322 A17 1.85995 0.00001 0.00005 0.00017 0.00022 1.86017 A18 1.93042 -0.00003 -0.00003 -0.00029 -0.00032 1.93010 A19 1.91638 0.00004 -0.00015 0.00039 0.00024 1.91662 A20 1.89397 -0.00002 0.00023 -0.00011 0.00012 1.89408 A21 1.91655 0.00009 -0.00017 0.00047 0.00030 1.91685 A22 1.92755 0.00002 0.00005 0.00036 0.00042 1.92797 A23 1.86350 -0.00009 0.00003 -0.00051 -0.00048 1.86302 A24 1.91217 0.00001 -0.00011 0.00043 0.00032 1.91249 A25 1.91161 -0.00010 0.00014 -0.00058 -0.00045 1.91116 A26 1.93194 0.00006 0.00006 -0.00019 -0.00013 1.93181 A27 1.93639 -0.00011 0.00009 -0.00016 -0.00008 1.93631 A28 1.93133 0.00022 -0.00017 0.00103 0.00086 1.93219 A29 1.88274 -0.00003 0.00001 -0.00038 -0.00037 1.88237 A30 1.92204 -0.00003 -0.00028 0.00016 -0.00012 1.92193 A31 1.90472 0.00004 0.00020 -0.00030 -0.00010 1.90461 A32 1.88529 -0.00009 0.00017 -0.00038 -0.00021 1.88508 A33 1.92256 -0.00004 -0.00001 -0.00027 -0.00028 1.92228 A34 1.93545 0.00000 0.00009 0.00008 0.00016 1.93562 A35 1.93123 0.00003 -0.00002 0.00013 0.00011 1.93134 A36 1.89502 0.00002 -0.00005 0.00008 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2.07478 A74 2.13705 -0.00004 0.00005 -0.00015 -0.00010 2.13696 A75 2.06324 0.00002 -0.00003 0.00010 0.00007 2.06331 A76 2.09865 -0.00002 0.00002 -0.00015 -0.00014 2.09851 A77 2.12129 0.00000 0.00001 0.00005 0.00007 2.12136 A78 2.08094 -0.00000 0.00002 -0.00002 -0.00001 2.08094 A79 2.12102 0.00001 0.00001 0.00008 0.00009 2.12111 A80 2.08122 -0.00001 -0.00003 -0.00006 -0.00009 2.08113 A81 2.08185 0.00000 0.00003 0.00002 0.00005 2.08190 A82 2.05240 -0.00002 0.00002 -0.00004 -0.00001 2.05239 A83 2.14884 0.00001 -0.00005 0.00002 -0.00004 2.14881 A84 3.13844 0.00013 0.00028 0.00305 0.00333 3.14176 A85 3.14297 0.00003 -0.00053 0.00158 0.00105 3.14402 D1 -0.00130 0.00005 -0.00053 0.00199 0.00146 0.00016 D2 3.13087 0.00002 -0.00027 0.00095 0.00067 3.13155 D3 0.00543 -0.00004 0.00046 -0.00180 -0.00133 0.00409 D4 -3.11997 -0.00001 0.00001 -0.00055 -0.00054 -3.12051 D5 1.17809 0.00006 0.00204 -0.00140 0.00064 1.17873 D6 -0.93256 -0.00002 0.00224 -0.00246 -0.00022 -0.93278 D7 -3.03408 -0.00006 0.00213 -0.00213 -0.00001 -3.03408 D8 0.01084 -0.00003 0.00015 -0.00096 -0.00080 0.01004 D9 3.06835 -0.00001 0.00080 -0.00058 0.00022 3.06856 D10 -0.01321 0.00002 -0.00006 0.00067 0.00060 -0.01261 D11 3.13951 0.00000 -0.00025 -0.00018 -0.00043 3.13908 D12 -3.06053 -0.00000 -0.00083 0.00025 -0.00057 -3.06110 D13 0.09219 -0.00002 -0.00101 -0.00060 -0.00161 0.09058 D14 -1.58008 -0.00003 0.00065 -0.00114 -0.00049 -1.58058 D15 2.55871 0.00000 0.00076 -0.00069 0.00007 2.55878 D16 0.51747 0.00000 0.00059 -0.00071 -0.00012 0.51735 D17 1.45857 -0.00002 0.00148 -0.00072 0.00076 1.45933 D18 -0.68582 0.00002 0.00159 -0.00027 0.00132 -0.68450 D19 -2.72706 0.00002 0.00142 -0.00030 0.00113 -2.72593 D20 -0.00552 0.00003 -0.00020 0.00100 0.00079 -0.00473 D21 3.12882 0.00000 0.00006 0.00008 0.00014 3.12896 D22 -0.00197 -0.00002 0.00017 -0.00063 -0.00046 -0.00243 D23 -3.13617 0.00001 -0.00010 0.00031 0.00021 -3.13596 D24 0.00898 0.00000 -0.00006 -0.00004 -0.00010 0.00888 D25 3.13890 0.00002 0.00014 0.00084 0.00098 3.13988 D26 -0.00323 -0.00004 0.00044 -0.00160 -0.00116 -0.00439 D27 -3.13520 -0.00001 0.00017 -0.00053 -0.00036 -3.13555 D28 0.00762 0.00001 -0.00007 0.00017 0.00010 0.00772 D29 3.13976 0.00001 -0.00004 0.00035 0.00031 3.14008 D30 0.94598 -0.00005 -0.00101 0.00164 0.00063 0.94661 D31 3.06587 0.00004 -0.00112 0.00266 0.00154 3.06741 D32 -1.09513 0.00006 -0.00103 0.00233 0.00130 -1.09384 D33 3.07500 -0.00006 -0.00125 0.00142 0.00017 3.07516 D34 -1.08829 0.00003 -0.00136 0.00244 0.00108 -1.08722 D35 1.03388 0.00006 -0.00127 0.00210 0.00084 1.03472 D36 -1.11845 -0.00008 -0.00109 0.00135 0.00026 -1.11819 D37 1.00144 0.00001 -0.00120 0.00237 0.00117 1.00261 D38 3.12362 0.00004 -0.00110 0.00203 0.00093 3.12455 D39 -1.01391 0.00005 0.00091 0.00041 0.00132 -1.01259 D40 1.12501 0.00009 0.00050 0.00122 0.00172 1.12672 D41 -3.09930 0.00009 0.00061 0.00111 0.00172 -3.09758 D42 -3.12717 -0.00008 0.00115 -0.00068 0.00048 -3.12669 D43 -0.98825 -0.00005 0.00074 0.00013 0.00087 -0.98738 D44 1.07063 -0.00004 0.00085 0.00002 0.00088 1.07150 D45 1.04611 -0.00000 0.00102 -0.00011 0.00091 1.04702 D46 -3.09816 0.00003 0.00060 0.00070 0.00130 -3.09685 D47 -1.03928 0.00003 0.00072 0.00059 0.00131 -1.03797 D48 -0.03864 0.00003 0.00165 0.00044 0.00209 -0.03656 D49 -3.14041 0.00005 0.00206 0.00034 0.00240 -3.13801 D50 2.03560 0.00003 0.00154 0.00039 0.00193 2.03752 D51 -1.06617 0.00005 0.00195 0.00029 0.00224 -1.06393 D52 -2.13735 0.00002 0.00153 0.00042 0.00195 -2.13540 D53 1.04407 0.00004 0.00194 0.00032 0.00226 1.04633 D54 1.01281 0.00009 -0.00067 0.00038 -0.00029 1.01252 D55 3.11107 0.00008 -0.00067 0.00035 -0.00033 3.11074 D56 -1.07603 0.00009 -0.00056 0.00051 -0.00005 -1.07607 D57 -1.13148 -0.00010 -0.00032 -0.00094 -0.00125 -1.13273 D58 0.96678 -0.00010 -0.00032 -0.00096 -0.00129 0.96549 D59 3.06287 -0.00009 -0.00021 -0.00080 -0.00101 3.06186 D60 3.08499 0.00001 -0.00048 -0.00038 -0.00086 3.08413 D61 -1.09993 0.00000 -0.00049 -0.00041 -0.00089 -1.10083 D62 0.99616 0.00001 -0.00037 -0.00024 -0.00062 0.99554 D63 2.32563 -0.00001 -0.00119 -0.00266 -0.00385 2.32177 D64 -0.82636 -0.00003 -0.00091 -0.00382 -0.00473 -0.83109 D65 -1.81030 -0.00002 -0.00139 -0.00205 -0.00344 -1.81374 D66 1.32090 -0.00004 -0.00110 -0.00321 -0.00432 1.31658 D67 0.26831 -0.00004 -0.00121 -0.00256 -0.00377 0.26454 D68 -2.88368 -0.00007 -0.00092 -0.00372 -0.00464 -2.88832 D69 -0.00849 0.00003 -0.00033 0.00133 0.00100 -0.00749 D70 -3.13991 0.00003 -0.00036 0.00114 0.00077 -3.13913 D71 3.11522 -0.00000 0.00017 -0.00004 0.00013 3.11535 D72 -0.01619 -0.00000 0.00013 -0.00023 -0.00010 -0.01629 D73 3.00024 0.00002 0.00094 0.00048 0.00142 3.00167 D74 -0.14396 0.00001 0.00100 0.00036 0.00136 -0.14260 D75 -0.15205 0.00001 0.00098 0.00068 0.00166 -0.15039 D76 2.98694 0.00001 0.00103 0.00056 0.00160 2.98853 D77 3.13327 -0.00000 0.00009 -0.00010 -0.00001 3.13326 D78 -0.02045 0.00000 0.00007 -0.00006 0.00000 -0.02044 D79 -0.00576 0.00000 0.00003 0.00002 0.00005 -0.00570 D80 3.12371 0.00000 0.00001 0.00005 0.00006 3.12378 D81 -3.13469 0.00000 -0.00007 0.00007 0.00000 -3.13469 D82 0.00072 -0.00000 -0.00001 -0.00001 -0.00003 0.00069 D83 0.00436 -0.00000 -0.00001 -0.00004 -0.00006 0.00431 D84 3.13977 -0.00001 0.00004 -0.00013 -0.00009 3.13969 D85 0.00291 -0.00000 -0.00004 0.00000 -0.00003 0.00288 D86 3.13889 0.00000 -0.00002 0.00006 0.00003 3.13892 D87 -3.12669 -0.00000 -0.00001 -0.00003 -0.00004 -3.12673 D88 0.00929 -0.00000 -0.00000 0.00002 0.00002 0.00931 D89 3.14154 0.00000 0.00003 0.00006 0.00009 -3.14156 D90 0.00141 -0.00000 0.00002 -0.00001 0.00001 0.00142 D91 0.00552 -0.00000 0.00001 0.00001 0.00002 0.00554 D92 -3.13462 -0.00000 0.00001 -0.00006 -0.00005 -3.13467 D93 3.14027 -0.00000 -0.00001 -0.00008 -0.00009 3.14018 D94 0.00020 -0.00000 -0.00005 -0.00005 -0.00010 0.00009 D95 -0.00278 -0.00000 0.00000 -0.00001 -0.00001 -0.00280 D96 3.14033 0.00000 -0.00004 0.00002 -0.00003 3.14030 D97 -0.00015 0.00000 -0.00000 0.00004 0.00004 -0.00011 D98 -3.13551 0.00000 -0.00006 0.00013 0.00007 -3.13544 D99 3.13992 -0.00000 0.00004 0.00001 0.00005 3.13997 D100 0.00456 0.00000 -0.00001 0.00010 0.00008 0.00464 D101 -3.10377 0.00000 -0.00005 -0.00004 -0.00009 -3.10385 D102 0.02635 0.00001 -0.00001 -0.00016 -0.00017 0.02619 D103 0.00007 -0.00001 -0.00044 0.00005 -0.00038 -0.00031 D104 3.13019 -0.00001 -0.00039 -0.00007 -0.00046 3.12973 D105 -0.02440 0.00003 0.00034 -0.00015 0.00018 -0.02421 D106 3.10278 -0.00001 0.00016 -0.00014 0.00002 3.10280 D107 -3.12746 0.00004 0.00073 -0.00024 0.00049 -3.12697 D108 -0.00029 0.00001 0.00056 -0.00023 0.00033 0.00004 D109 3.14078 0.00000 0.00017 -0.00008 0.00008 3.14086 D110 0.00046 0.00001 0.00004 0.00018 0.00022 0.00068 D111 0.01075 -0.00000 0.00012 0.00004 0.00016 0.01091 D112 -3.12957 0.00001 -0.00001 0.00031 0.00030 -3.12927 D113 -3.14108 0.00001 0.00015 0.00002 0.00017 -3.14091 D114 -0.00115 0.00000 -0.00008 0.00015 0.00007 -0.00108 D115 -0.00076 -0.00000 0.00028 -0.00025 0.00003 -0.00073 D116 3.13916 -0.00001 0.00005 -0.00012 -0.00007 3.13909 D117 0.00053 -0.00001 -0.00017 0.00007 -0.00010 0.00043 D118 3.13999 -0.00001 -0.00027 0.00020 -0.00007 3.13992 D119 -3.13937 -0.00000 0.00006 -0.00006 0.00000 -3.13937 D120 0.00009 -0.00001 -0.00004 0.00007 0.00003 0.00012 D121 3.12738 -0.00003 -0.00043 0.00018 -0.00025 3.12714 D122 -0.00002 0.00000 -0.00025 0.00017 -0.00009 -0.00010 D123 -0.01213 -0.00003 -0.00033 0.00006 -0.00027 -0.01240 D124 -3.13953 0.00001 -0.00015 0.00004 -0.00011 -3.13964 Item Value Threshold Converged? Maximum Force 0.000285 0.000002 NO RMS Force 0.000060 0.000001 NO Maximum Displacement 0.023370 0.000006 NO RMS Displacement 0.004926 0.000004 NO Predicted change in Energy=-2.413760D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.945106 8.012275 6.694637 2 9 0 -2.030548 10.801411 2.881331 3 9 0 2.336399 9.530494 -0.082254 4 8 0 1.111515 8.394107 4.403734 5 7 0 1.143089 11.163398 5.050032 6 7 0 2.194195 10.886515 5.865529 7 7 0 2.728426 12.537196 4.391269 8 7 0 -0.473150 7.348073 6.497974 9 7 0 3.692162 4.191751 12.065409 10 6 0 3.107557 11.740760 5.425244 11 6 0 1.486773 12.137615 4.179774 12 6 0 -0.068828 10.380481 5.126988 13 6 0 -0.041405 9.165072 4.165661 14 6 0 -1.328093 8.302873 4.374719 15 6 0 -1.323063 7.081834 3.454883 16 6 0 -1.449900 7.870240 5.805867 17 6 0 -2.174320 7.323738 8.061177 18 6 0 -0.858912 7.034364 7.783969 19 6 0 2.918094 4.679725 11.338313 20 6 0 0.108439 6.436365 8.705576 21 6 0 -0.195329 6.257291 10.064200 22 6 0 0.718900 5.682600 10.929099 23 6 0 1.973538 5.272069 10.451154 24 6 0 2.289804 5.450837 9.096420 25 6 0 1.366182 6.025836 8.239217 26 6 0 0.048697 9.655732 2.729764 27 6 0 1.161520 9.349537 1.945021 28 6 0 1.252497 9.840607 0.651266 29 6 0 0.268839 10.639805 0.087995 30 6 0 -0.845731 10.952687 0.858965 31 6 0 -0.934353 10.460608 2.150956 32 1 0 4.087962 11.792794 5.878206 33 1 0 0.804649 12.519411 3.431205 34 1 0 1.005876 7.999825 5.286854 35 1 0 -2.193746 8.928496 4.135518 36 1 0 -2.724612 7.156394 8.975799 37 1 0 -1.155600 6.581692 10.453892 38 1 0 0.475354 5.550861 11.978018 39 1 0 3.259373 5.135202 8.725890 40 1 0 1.609586 6.158384 7.190654 41 1 0 1.954174 8.737553 2.356226 42 1 0 0.377717 11.006129 -0.926163 43 1 0 -1.645750 11.574239 0.472980 44 1 0 -0.924049 11.024599 4.907774 45 1 0 -0.151052 10.033928 6.159871 46 1 0 -0.433541 6.475298 3.639820 47 1 0 -2.207565 6.463049 3.623604 48 1 0 -1.316021 7.389259 2.405920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812172 0.000000 3 F 8.724994 5.428471 0.000000 4 O 4.674420 4.240918 4.787045 0.000000 5 N 5.417346 3.860864 5.516405 2.843883 0.000000 6 N 5.946519 5.173117 6.102060 3.085634 1.358869 7 N 7.613762 5.285896 5.404290 4.447442 2.198768 8 N 2.567179 5.237475 7.480369 2.826869 4.389245 9 N 9.353871 12.680075 13.338140 9.111575 10.213576 10 C 7.221335 5.809818 5.984354 4.028368 2.081649 11 C 6.556258 3.980319 5.067921 3.768929 1.350765 12 C 4.042140 3.011396 5.800327 2.421154 1.444861 13 C 4.019470 2.878159 4.881830 1.407228 2.485648 14 C 2.842744 2.994386 5.899166 2.441486 3.839973 15 C 3.740688 3.829459 5.647914 2.923961 5.028476 16 C 1.745201 4.181127 7.194613 2.966692 4.259081 17 C 1.713367 6.240648 9.567226 5.031827 5.900439 18 C 2.548560 6.292792 8.849753 4.142158 5.341473 19 C 8.188207 11.553556 12.421662 8.071478 9.204952 20 C 3.981394 7.586219 9.579321 4.831642 6.064515 21 C 4.689903 8.695439 10.957829 6.189887 7.141647 22 C 6.064899 9.926141 11.775928 7.077203 8.048759 23 C 6.768545 10.193554 11.367433 6.860138 8.035516 24 C 6.303476 9.269381 10.044592 5.663259 7.093770 25 C 4.991880 7.940456 9.081345 4.514919 6.051051 26 C 5.232975 2.378827 3.627217 2.350203 2.975634 27 C 6.419619 3.629589 2.350091 2.638299 3.596043 28 C 7.581887 4.083470 1.345014 4.024085 4.594659 29 C 7.802632 3.621605 2.352522 4.937496 5.065597 30 C 6.863561 2.348754 3.610329 4.789836 4.643797 31 C 5.539178 1.360602 4.068189 3.678452 3.635151 32 H 8.026389 6.884785 6.611585 4.752302 3.123186 33 H 6.710062 3.360391 4.860481 4.249483 2.138671 34 H 4.194313 4.780722 5.739386 0.972892 3.175391 35 H 2.820122 2.259963 6.218859 3.358908 4.118931 36 H 2.446395 7.135153 10.644176 6.095209 6.813724 37 H 4.402374 8.712935 11.484766 6.710370 7.448336 38 H 6.758122 10.798033 12.835541 8.115326 8.941109 39 H 7.134360 9.708144 9.887056 5.823641 7.370871 40 H 4.942485 7.306062 8.049507 3.607417 5.463520 41 H 6.584131 4.518103 2.592496 2.240607 3.714724 42 H 8.836340 4.509841 2.593475 5.980712 6.027059 43 H 7.285941 2.558416 4.510287 5.759044 5.375484 44 H 4.043717 2.319617 6.145180 3.364084 2.076670 45 H 3.489956 3.856210 6.738321 2.714241 2.045054 46 H 4.242896 4.673436 5.555234 2.579262 5.143223 47 H 3.517856 4.404963 6.617417 3.918403 5.945996 48 H 4.629812 3.518430 4.910811 3.300593 5.223282 6 7 8 9 10 6 N 0.000000 7 N 2.276751 0.000000 8 N 4.476079 6.450992 0.000000 9 N 9.246744 11.378386 7.636001 0.000000 10 C 1.325827 1.359100 5.767834 10.070804 0.000000 11 C 2.215281 1.321400 5.670544 11.409809 2.082218 12 C 2.433677 3.607953 3.352399 10.029312 3.468247 13 C 3.294060 4.369678 2.987905 10.053828 4.258718 14 C 4.615651 5.863882 2.480077 10.062355 5.709436 15 C 5.714710 6.859472 3.170747 10.375269 6.724456 16 C 4.730846 6.421836 1.306030 8.896851 5.991345 17 C 6.049642 8.042716 2.310449 7.762656 7.372683 18 C 5.276451 7.393278 1.378770 6.864652 6.591405 19 C 8.306602 10.489864 6.484558 1.168746 9.211868 20 C 5.676273 7.918189 2.458244 5.400911 6.920397 21 C 6.690917 8.953641 3.739646 4.835688 7.905530 22 C 7.409249 9.683331 4.881562 3.514842 8.526395 23 C 7.252492 9.490739 5.091533 2.593564 8.269809 24 C 6.324112 8.517471 4.240912 3.516646 7.328669 25 C 5.472312 7.685065 2.857162 4.838780 6.603877 26 C 3.993872 4.271344 4.449385 11.414210 4.579255 27 C 4.335793 4.312829 5.235207 11.637403 4.649404 28 C 5.400858 4.841238 6.585938 12.967043 5.462847 29 C 6.094896 5.307337 7.243886 14.026937 6.144643 30 C 5.857578 5.269008 6.703021 13.852332 6.091014 31 C 4.875168 4.769399 5.366297 12.609503 5.356938 32 H 2.099489 2.147896 6.398703 9.808873 1.081239 33 H 3.243936 2.150106 6.146591 12.338441 3.144180 34 H 3.174893 4.935280 2.019681 8.225956 4.293112 35 H 5.106937 6.108674 3.322557 10.952800 6.138081 36 H 6.912469 8.927853 3.353422 7.714258 8.224174 37 H 7.127811 9.343933 4.086853 5.640000 8.371248 38 H 8.293740 10.556702 5.844699 3.493232 9.390537 39 H 6.511057 8.594205 4.877718 3.497111 7.385845 40 H 4.944992 7.055325 2.496588 5.654025 6.043469 41 H 4.121997 4.379287 4.997663 10.860623 4.446169 42 H 7.031428 6.012078 8.320046 15.040021 6.952127 43 H 6.655655 5.950941 7.452250 14.743773 6.866337 44 H 3.264936 3.986890 4.030992 10.919201 4.127288 45 H 2.512712 4.205436 2.726148 9.152962 3.751197 46 H 5.596214 6.878177 2.988704 9.655390 6.591829 47 H 6.630895 7.864387 3.471810 10.546546 7.703938 48 H 6.043287 6.841083 4.178162 11.340709 6.900719 11 12 13 14 15 11 C 0.000000 12 C 2.530736 0.000000 13 C 3.342386 1.549879 0.000000 14 C 4.760958 2.543249 1.562900 0.000000 15 C 5.829371 3.905140 2.547102 1.528745 0.000000 16 C 5.429431 2.944410 2.520064 1.500064 2.482900 17 C 7.186258 4.731410 4.807794 3.907016 4.690533 18 C 6.673502 4.345144 4.277895 3.667728 4.354156 19 C 10.436163 8.944322 8.962361 8.924626 9.268550 20 C 7.408572 5.328580 5.298974 4.929888 5.480475 21 C 8.487293 6.433720 6.578119 6.151240 6.755348 22 C 9.370712 7.507003 7.645245 7.349552 7.873460 23 C 9.311438 7.655970 7.663086 7.550470 7.942962 24 C 8.338541 6.754327 6.598671 6.596798 6.894918 25 C 7.338083 5.541494 5.331976 5.232433 5.589009 26 C 3.214084 2.507142 1.520087 2.536071 3.005407 27 C 3.587937 3.563919 2.532252 3.632784 3.687183 28 C 4.216812 4.697814 3.805457 4.784159 4.701554 29 C 4.524317 5.056947 4.347234 5.136871 5.150655 30 C 4.227577 4.375731 3.844053 4.428851 4.685098 31 C 3.576354 3.100374 2.556326 3.123455 3.642449 32 H 3.125662 4.453971 5.185500 6.616168 7.572637 33 H 1.082320 2.865949 3.536499 4.818506 5.839089 34 H 4.310243 2.616882 1.926570 2.524132 3.102061 35 H 4.883300 2.757998 2.165513 1.094521 2.152095 36 H 8.096306 5.679901 5.862748 4.943138 5.696526 37 H 8.787205 6.632328 6.888914 6.320487 7.018854 38 H 10.257724 8.399879 8.623368 8.284693 8.844320 39 H 8.534816 7.179274 6.923199 7.071893 7.250628 40 H 6.695647 4.990180 4.573459 4.599813 4.838303 41 H 3.886414 3.803797 2.727483 3.877698 3.832588 42 H 5.346107 6.101760 5.430638 6.190051 6.122606 43 H 4.885736 5.056831 4.691898 5.101599 5.401628 44 H 2.753334 1.092861 2.188066 2.802712 4.220841 45 H 3.320956 1.092569 2.178028 2.751135 4.171982 46 H 6.003415 4.194657 2.768603 2.163408 1.092400 47 H 6.793980 4.709633 3.505282 2.173154 1.092569 48 H 5.792158 4.231680 2.806215 2.170485 1.093107 16 17 18 19 20 16 C 0.000000 17 C 2.431023 0.000000 18 C 2.227295 1.375093 0.000000 19 C 7.737359 6.607807 5.695917 0.000000 20 C 3.590645 2.532522 1.463807 4.232169 0.000000 21 C 4.723236 3.010949 2.498727 3.715574 1.403638 22 C 5.978041 4.391928 3.769430 2.451463 2.425877 23 C 6.328437 5.208269 4.271105 1.424819 2.807352 24 C 5.537747 4.950545 3.760917 2.452641 2.425362 25 C 4.153714 3.775103 2.485040 3.718178 1.402834 26 C 3.859557 6.229283 5.765441 10.348971 6.788094 27 C 4.890191 7.255278 6.598143 10.636101 7.436442 28 C 6.144527 8.543096 7.950377 11.984236 8.818710 29 C 6.581687 8.974238 8.573158 13.004259 9.589439 30 C 5.859892 8.173511 7.956702 12.780187 9.103676 31 C 4.509342 6.805011 6.593608 11.518137 7.761764 32 H 6.786721 7.997124 7.123633 9.043069 7.247203 33 H 5.686546 7.570067 7.197203 11.333565 8.081284 34 H 2.513365 4.274062 3.262688 7.162388 3.864901 35 H 2.112647 4.241040 4.322118 9.801185 5.691766 36 H 3.490406 1.080444 2.217247 6.599659 2.935581 37 H 4.832299 2.704350 2.724229 4.581993 2.162295 38 H 6.868884 5.050297 4.644469 2.671157 3.409929 39 H 6.179338 5.895469 4.631879 2.673702 3.409080 40 H 3.769422 4.053863 2.685674 4.593659 2.150746 41 H 4.923411 7.182604 6.346235 9.903181 7.001175 42 H 7.648151 10.042170 9.652490 14.031902 10.664223 43 H 6.495972 8.713603 8.641767 13.653515 9.861571 44 H 3.321607 5.020309 4.919219 9.816890 6.044934 45 H 2.548308 3.879911 3.483697 8.056266 4.414795 46 H 2.769586 4.826858 4.203268 8.586288 5.094815 47 H 2.704905 4.520392 4.410657 9.432357 5.584893 48 H 3.436408 5.720394 5.409095 10.249730 6.528611 21 22 23 24 25 21 C 0.000000 22 C 1.383523 0.000000 23 C 2.413376 1.403953 0.000000 24 C 2.786190 2.424905 1.402600 0.000000 25 C 2.412975 2.787875 2.414480 1.385099 0.000000 26 C 8.087206 9.135866 9.085229 7.952233 6.728000 27 C 8.793412 9.713702 9.467810 8.222858 7.120800 28 C 10.175445 11.099892 10.836478 9.574274 8.493669 29 C 10.906261 11.929207 11.794645 10.590628 9.430551 30 C 10.354039 11.472990 11.499035 10.390265 9.145192 31 C 8.990742 10.130074 10.211271 9.150544 7.875696 32 H 8.155422 8.613743 8.240297 7.335577 6.800019 33 H 9.176640 10.147303 10.157261 9.179602 8.099310 34 H 5.225165 6.106293 5.920052 4.760105 3.569720 35 H 6.802813 8.072923 8.403747 7.537034 6.159453 36 H 2.896597 4.224361 5.272567 5.297909 4.307587 37 H 1.085917 2.132589 3.392141 3.871998 3.401932 38 H 2.147454 1.084850 2.157219 3.406734 3.872700 39 H 3.871062 3.407018 2.156070 1.084887 2.148081 40 H 3.394815 3.872424 3.398364 2.143657 1.084574 41 H 8.377644 9.184378 8.805556 7.506355 6.504516 42 H 11.986155 13.000139 12.840149 11.617638 10.477813 43 H 11.061879 12.232474 12.344252 11.284873 10.008544 44 H 7.060240 8.215388 8.498040 7.677267 6.428943 45 H 5.432194 6.514324 6.753096 5.965386 4.763453 46 H 6.432490 7.422269 7.323664 6.183899 4.959382 47 H 6.750756 7.908448 8.094164 7.155600 5.853777 48 H 7.822184 8.927383 8.945920 7.843612 6.563573 26 27 28 29 30 26 C 0.000000 27 C 1.395691 0.000000 28 C 2.409039 1.386805 0.000000 29 C 2.827685 2.431093 1.386930 0.000000 30 C 2.445810 2.789026 2.383783 1.390883 0.000000 31 C 1.396149 2.381087 2.723195 2.394910 1.385366 32 H 5.549359 5.477546 6.258738 7.031474 7.088011 33 H 3.043705 3.519119 3.886467 3.872604 3.434356 34 H 3.193263 3.607464 4.993794 5.877147 5.635073 35 H 2.744735 4.029066 4.984833 5.037395 4.080478 36 H 7.276736 8.327289 9.608343 10.004397 9.155601 37 H 8.400131 9.242884 10.607118 11.222706 10.548187 38 H 10.127299 10.749967 12.136770 12.934938 12.432149 39 H 8.166833 8.254805 9.558658 10.670388 10.610539 40 H 5.879401 6.156370 7.513313 8.504616 8.312894 41 H 2.147888 1.082550 2.148480 3.406433 3.871444 42 H 3.911218 3.406221 2.147548 1.083773 2.164801 43 H 3.412462 3.872593 3.381879 2.164956 1.084132 44 H 2.750229 3.991658 4.925145 4.980092 4.050205 45 H 3.456670 4.467236 5.687887 6.116459 5.424602 46 H 3.343040 3.698354 4.806193 5.518326 5.286783 47 H 4.010349 4.743437 5.675802 6.006530 5.445611 48 H 2.665376 3.192700 3.960455 4.295417 3.913088 31 32 33 34 35 31 C 0.000000 32 H 6.394588 0.000000 33 H 2.983595 4.158838 0.000000 34 H 4.433260 4.922963 4.889845 0.000000 35 H 2.805695 7.120465 4.730867 3.524994 0.000000 36 H 7.791106 8.803547 8.482933 5.313777 5.181745 37 H 9.166988 8.694103 9.403043 5.777660 6.819610 38 H 11.075379 9.445653 11.032549 7.144966 8.946357 39 H 9.443360 7.288305 9.412008 5.011116 8.074472 40 H 7.097838 6.293762 7.432634 2.716583 5.610054 41 H 3.369665 5.127562 4.096271 3.167348 4.517475 42 H 3.389364 7.790006 4.632381 6.930659 6.045627 43 H 2.135853 7.882874 3.955870 6.555986 4.551313 44 H 2.813936 5.162568 2.720866 3.607987 2.569467 45 H 4.106947 4.598063 3.812690 2.497642 3.081004 46 H 4.283716 7.330083 6.173163 2.666238 3.059775 47 H 4.446374 8.551203 6.766829 3.931194 2.518070 48 H 3.105456 7.787870 5.645079 3.750171 2.476118 36 37 38 39 40 36 H 0.000000 37 H 2.230883 0.000000 38 H 4.672348 2.458776 0.000000 39 H 6.321055 4.956844 4.301147 0.000000 40 H 4.792498 4.298158 4.957259 2.475005 0.000000 41 H 8.258925 8.938155 10.243085 7.433243 5.490223 42 H 11.067690 12.305785 14.010259 11.659067 9.534194 43 H 9.642574 11.170693 13.158498 11.559929 9.222573 44 H 5.895241 7.110026 9.050331 8.170926 5.942297 45 H 4.778375 5.600506 7.371642 6.497151 4.379749 46 H 5.846843 6.853048 8.438377 6.426630 4.108919 47 H 5.421628 6.911840 8.821925 7.594992 5.233288 48 H 6.723218 8.089979 9.910287 8.121393 5.741769 41 42 43 44 45 41 H 0.000000 42 H 4.290190 0.000000 43 H 4.955085 2.524831 0.000000 44 H 4.474946 5.977437 4.526628 0.000000 45 H 4.536549 7.171935 6.078438 1.773894 0.000000 46 H 3.530806 6.483423 6.123523 4.748100 4.369703 47 H 4.909143 6.929909 6.030451 4.909608 4.838706 48 H 3.537590 5.201276 4.621584 4.430419 4.737465 46 47 48 46 H 0.000000 47 H 1.774141 0.000000 48 H 1.771047 1.770726 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): 0.2371357 0.0719127 0.0647552 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 3123.8732132018 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 : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-22563.chk" B after Tr= -0.007027 0.001550 -0.001466 Rot= 1.000000 -0.000043 -0.000078 0.000159 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40164843. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 586. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 3500 3330. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3455. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1356 727. Error on total polarization charges = 0.00496 SCF Done: E(RM06L) = -1795.27804665 A.U. after 9 cycles NFock= 9 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 0.000026482 0.000047129 0.000083534 2 9 0.000010349 0.000006958 -0.000013721 3 9 -0.000014385 0.000008639 0.000016608 4 8 -0.000032642 -0.000056179 0.000068822 5 7 -0.000016869 -0.000005055 -0.000018766 6 7 0.000002443 0.000051870 -0.000092218 7 7 -0.000006336 -0.000048900 0.000032008 8 7 0.000101215 -0.000000326 -0.000050530 9 7 -0.000005164 0.000009580 0.000086716 10 6 0.000147012 0.000020309 0.000102771 11 6 -0.000051178 0.000048001 -0.000062666 12 6 -0.000069669 0.000096906 0.000054800 13 6 0.000065403 -0.000059157 0.000030759 14 6 -0.000100074 -0.000066751 -0.000021442 15 6 0.000015045 0.000012881 -0.000033934 16 6 0.000018220 -0.000021451 -0.000005579 17 6 -0.000041254 -0.000031295 0.000036421 18 6 -0.000048824 0.000067987 -0.000041742 19 6 -0.000007510 0.000000145 -0.000219669 20 6 -0.000051088 0.000022906 -0.000000352 21 6 -0.000049335 -0.000007920 0.000101238 22 6 -0.000086556 0.000031807 0.000051231 23 6 -0.000009286 0.000005910 0.000077023 24 6 0.000070157 -0.000007074 -0.000076031 25 6 0.000121833 -0.000038245 -0.000017542 26 6 0.000001363 0.000034232 0.000000294 27 6 -0.000017061 0.000018269 -0.000014252 28 6 0.000071061 -0.000032238 -0.000050572 29 6 -0.000067506 0.000040618 0.000045279 30 6 0.000003282 0.000021321 -0.000031886 31 6 -0.000003888 -0.000055976 -0.000025744 32 1 -0.000002828 -0.000000091 0.000006008 33 1 -0.000006023 -0.000023690 0.000031900 34 1 -0.000018429 0.000025094 -0.000051424 35 1 0.000023202 -0.000053195 0.000010537 36 1 -0.000016227 -0.000011996 -0.000000224 37 1 0.000024672 -0.000025538 0.000007726 38 1 -0.000029324 0.000008946 -0.000003230 39 1 0.000009527 0.000002903 -0.000028133 40 1 0.000016796 -0.000012101 0.000004895 41 1 0.000001404 -0.000008774 -0.000002290 42 1 0.000000767 0.000002624 -0.000006255 43 1 0.000010092 -0.000003453 0.000000972 44 1 0.000014276 -0.000060881 0.000056235 45 1 -0.000028329 0.000017987 -0.000023564 46 1 0.000002728 -0.000003479 0.000008985 47 1 0.000028490 0.000033722 -0.000002893 48 1 -0.000006034 -0.000002980 -0.000020101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000219669 RMS 0.000046413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000157847 RMS 0.000034129 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= -1.79D-06 DEPred=-2.41D-06 R= 7.42D-01 TightC=F SS= 1.41D+00 RLast= 1.43D-02 DXNew= 5.3063D-01 4.2932D-02 Trust test= 7.42D-01 RLast= 1.43D-02 DXMaxT set to 3.16D-01 ITU= 1 1 1 1 -1 1 0 Eigenvalues --- 0.00244 0.00316 0.00402 0.00751 0.00884 Eigenvalues --- 0.01095 0.01191 0.01291 0.01535 0.01558 Eigenvalues --- 0.01665 0.01731 0.01804 0.01886 0.01987 Eigenvalues --- 0.02049 0.02050 0.02124 0.02133 0.02146 Eigenvalues --- 0.02161 0.02174 0.02174 0.02199 0.02205 Eigenvalues --- 0.02209 0.02218 0.02230 0.02236 0.02245 Eigenvalues --- 0.02255 0.02260 0.02319 0.02378 0.02430 Eigenvalues --- 0.02487 0.02744 0.03436 0.04422 0.04593 Eigenvalues --- 0.04977 0.05355 0.05459 0.05587 0.05664 Eigenvalues --- 0.05897 0.07033 0.08065 0.09518 0.12677 Eigenvalues --- 0.15720 0.15951 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16012 0.16083 0.16339 0.17847 Eigenvalues --- 0.18655 0.19159 0.21078 0.21894 0.22028 Eigenvalues --- 0.22366 0.22889 0.23358 0.23472 0.23689 Eigenvalues --- 0.24007 0.24494 0.24591 0.24892 0.24985 Eigenvalues --- 0.24996 0.25000 0.25180 0.25272 0.25518 Eigenvalues --- 0.26689 0.28440 0.29328 0.29563 0.30041 Eigenvalues --- 0.30429 0.32381 0.33681 0.34423 0.34461 Eigenvalues --- 0.34515 0.34597 0.34855 0.34997 0.35290 Eigenvalues --- 0.35388 0.35412 0.35445 0.35502 0.35535 Eigenvalues --- 0.35675 0.35762 0.35928 0.36034 0.36549 Eigenvalues --- 0.38031 0.39081 0.41452 0.41979 0.42267 Eigenvalues --- 0.43050 0.43096 0.43861 0.45147 0.46288 Eigenvalues --- 0.46587 0.46661 0.46825 0.46932 0.47293 Eigenvalues --- 0.47741 0.48045 0.49112 0.49626 0.51079 Eigenvalues --- 0.52216 0.53023 0.53593 0.55255 0.58308 Eigenvalues --- 0.63002 0.63669 1.22387 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-1.78833299D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.27503 -0.01589 -0.08772 -0.10171 -0.01539 RFO-DIIS coefs: -0.02312 -0.03120 Iteration 1 RMS(Cart)= 0.00234375 RMS(Int)= 0.00000178 Iteration 2 RMS(Cart)= 0.00000299 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29795 0.00005 -0.00025 0.00020 -0.00005 3.29790 R2 3.23779 -0.00004 0.00011 -0.00012 -0.00001 3.23778 R3 2.57117 -0.00001 0.00012 -0.00005 0.00007 2.57123 R4 2.54171 -0.00002 -0.00013 -0.00001 -0.00014 2.54156 R5 2.65927 -0.00002 -0.00011 -0.00005 -0.00016 2.65912 R6 1.83850 -0.00005 0.00001 -0.00008 -0.00008 1.83842 R7 2.56789 0.00004 -0.00014 0.00011 -0.00002 2.56787 R8 2.55258 0.00000 0.00011 -0.00004 0.00008 2.55266 R9 2.73039 0.00008 -0.00028 0.00025 -0.00003 2.73036 R10 2.50545 0.00000 0.00002 -0.00000 0.00002 2.50547 R11 2.56833 0.00002 -0.00006 0.00004 -0.00002 2.56831 R12 2.49708 0.00008 -0.00018 0.00017 -0.00001 2.49707 R13 2.46804 -0.00001 0.00002 0.00000 0.00003 2.46806 R14 2.60550 0.00003 -0.00008 0.00009 0.00002 2.60552 R15 2.20861 0.00005 -0.00005 0.00004 -0.00001 2.20860 R16 2.04324 0.00000 0.00001 0.00001 0.00001 2.04326 R17 2.04529 -0.00003 0.00007 -0.00008 -0.00000 2.04528 R18 2.92885 0.00012 -0.00027 0.00045 0.00018 2.92902 R19 2.06521 -0.00006 0.00014 -0.00015 -0.00001 2.06520 R20 2.06466 -0.00003 0.00013 -0.00012 0.00001 2.06466 R21 2.95345 0.00001 -0.00014 0.00028 0.00014 2.95360 R22 2.87255 0.00009 -0.00005 0.00018 0.00014 2.87269 R23 2.88891 -0.00001 0.00002 -0.00002 0.00001 2.88891 R24 2.83471 -0.00000 -0.00013 0.00017 0.00003 2.83474 R25 2.06834 -0.00005 0.00011 -0.00017 -0.00006 2.06829 R26 2.06434 0.00000 -0.00000 0.00000 -0.00000 2.06434 R27 2.06466 -0.00004 0.00006 -0.00011 -0.00005 2.06461 R28 2.06567 0.00002 -0.00002 0.00005 0.00003 2.06570 R29 2.59855 0.00001 0.00002 -0.00001 0.00001 2.59856 R30 2.04174 0.00001 -0.00001 0.00003 0.00002 2.04176 R31 2.76619 -0.00001 0.00000 -0.00002 -0.00002 2.76617 R32 2.69252 -0.00010 0.00017 -0.00023 -0.00006 2.69246 R33 2.65249 0.00008 -0.00012 0.00018 0.00005 2.65255 R34 2.65097 0.00013 -0.00018 0.00029 0.00010 2.65107 R35 2.61448 -0.00006 0.00003 -0.00012 -0.00009 2.61439 R36 2.05208 -0.00003 0.00007 -0.00007 -0.00000 2.05208 R37 2.65309 0.00011 -0.00013 0.00022 0.00010 2.65318 R38 2.05007 0.00000 0.00002 0.00000 0.00003 2.05010 R39 2.65053 0.00006 -0.00011 0.00013 0.00003 2.65056 R40 2.61746 -0.00007 0.00006 -0.00014 -0.00008 2.61738 R41 2.05014 0.00002 0.00000 0.00004 0.00004 2.05018 R42 2.04955 -0.00000 0.00001 -0.00001 -0.00000 2.04955 R43 2.63747 0.00003 -0.00005 0.00006 0.00000 2.63748 R44 2.63834 0.00001 0.00001 0.00001 0.00002 2.63836 R45 2.62068 0.00003 -0.00000 0.00005 0.00005 2.62073 R46 2.04572 0.00001 -0.00003 0.00003 -0.00000 2.04572 R47 2.62092 0.00004 -0.00005 0.00008 0.00004 2.62095 R48 2.62839 -0.00004 0.00006 -0.00009 -0.00003 2.62836 R49 2.04803 0.00001 -0.00001 0.00002 0.00001 2.04804 R50 2.61796 0.00001 -0.00005 0.00003 -0.00002 2.61794 R51 2.04871 -0.00001 0.00003 -0.00003 -0.00000 2.04871 A1 1.55884 0.00003 -0.00006 0.00017 0.00010 1.55895 A2 1.86151 -0.00004 0.00037 -0.00042 -0.00004 1.86147 A3 1.91431 -0.00005 0.00008 -0.00022 -0.00014 1.91417 A4 2.10184 0.00000 0.00034 -0.00006 0.00027 2.10211 A5 2.26340 0.00004 -0.00033 0.00027 -0.00005 2.26334 A6 1.77450 0.00011 -0.00019 0.00047 0.00027 1.77477 A7 1.77898 0.00007 -0.00012 0.00035 0.00023 1.77921 A8 1.95627 -0.00006 0.00008 -0.00013 -0.00005 1.95622 A9 2.02421 -0.00011 0.00021 -0.00052 -0.00030 2.02391 A10 2.11360 0.00005 -0.00011 0.00024 0.00013 2.11374 A11 2.14534 0.00006 -0.00010 0.00027 0.00017 2.14551 A12 1.93270 -0.00002 0.00003 -0.00008 -0.00006 1.93265 A13 2.14083 -0.00002 0.00008 -0.00014 -0.00007 2.14077 A14 2.20960 0.00004 -0.00010 0.00023 0.00013 2.20972 A15 1.95741 0.00001 0.00001 0.00011 0.00013 1.95753 A16 1.90322 0.00002 -0.00028 0.00037 0.00009 1.90331 A17 1.86017 0.00000 0.00015 -0.00007 0.00008 1.86025 A18 1.93010 0.00000 -0.00013 0.00006 -0.00007 1.93003 A19 1.91662 -0.00001 -0.00001 -0.00007 -0.00008 1.91654 A20 1.89408 -0.00002 0.00027 -0.00043 -0.00015 1.89393 A21 1.91685 0.00001 -0.00013 0.00019 0.00006 1.91692 A22 1.92797 -0.00004 0.00012 -0.00020 -0.00008 1.92789 A23 1.86302 0.00002 0.00002 -0.00008 -0.00006 1.86297 A24 1.91249 0.00000 -0.00001 0.00009 0.00008 1.91257 A25 1.91116 0.00000 0.00008 -0.00003 0.00005 1.91121 A26 1.93181 0.00001 -0.00009 0.00002 -0.00006 1.93174 A27 1.93631 -0.00001 0.00004 -0.00013 -0.00009 1.93622 A28 1.93219 -0.00011 -0.00002 -0.00008 -0.00011 1.93208 A29 1.88237 0.00005 -0.00012 0.00010 -0.00002 1.88235 A30 1.92193 0.00010 -0.00032 0.00050 0.00017 1.92210 A31 1.90461 -0.00003 0.00022 -0.00020 0.00003 1.90464 A32 1.88508 0.00000 0.00022 -0.00020 0.00002 1.88510 A33 1.92228 -0.00000 -0.00013 0.00000 -0.00013 1.92215 A34 1.93562 -0.00002 0.00016 -0.00016 -0.00001 1.93561 A35 1.93134 0.00002 0.00003 0.00010 0.00012 1.93146 A36 1.89506 0.00001 -0.00003 0.00003 0.00000 1.89506 A37 1.88953 0.00000 -0.00012 0.00010 -0.00002 1.88951 A38 1.88882 -0.00000 0.00009 -0.00007 0.00003 1.88885 A39 1.98604 0.00001 0.00006 -0.00010 -0.00004 1.98600 A40 2.13172 0.00004 0.00035 -0.00006 0.00029 2.13200 A41 2.16538 -0.00005 -0.00041 0.00017 -0.00024 2.16514 A42 1.93277 -0.00005 0.00008 -0.00022 -0.00014 1.93263 A43 2.10399 0.00001 -0.00007 0.00009 0.00002 2.10401 A44 2.24628 0.00003 -0.00001 0.00013 0.00013 2.24640 A45 1.99083 0.00007 -0.00016 0.00028 0.00012 1.99095 A46 2.08896 -0.00004 0.00002 -0.00011 -0.00010 2.08886 A47 2.20335 -0.00003 0.00014 -0.00017 -0.00003 2.20333 A48 2.11590 -0.00002 0.00011 -0.00011 0.00000 2.11590 A49 2.09757 -0.00003 0.00002 -0.00007 -0.00005 2.09752 A50 2.06971 0.00004 -0.00014 0.00018 0.00005 2.06976 A51 2.11190 -0.00003 0.00008 -0.00012 -0.00004 2.11186 A52 2.09510 0.00004 -0.00008 0.00018 0.00010 2.09520 A53 2.07612 -0.00001 0.00001 -0.00006 -0.00005 2.07607 A54 2.09343 -0.00003 0.00014 -0.00015 -0.00001 2.09343 A55 2.10195 -0.00002 0.00009 -0.00013 -0.00004 2.10191 A56 2.08779 0.00005 -0.00023 0.00028 0.00005 2.08783 A57 2.09673 -0.00000 0.00012 -0.00008 0.00004 2.09678 A58 2.10007 -0.00008 0.00017 -0.00026 -0.00009 2.09997 A59 2.08638 0.00008 -0.00029 0.00034 0.00005 2.08643 A60 2.09475 -0.00006 0.00021 -0.00024 -0.00004 2.09471 A61 2.08785 0.00005 -0.00023 0.00028 0.00005 2.08790 A62 2.10059 0.00000 0.00002 -0.00004 -0.00001 2.10058 A63 2.11018 -0.00000 0.00001 -0.00002 -0.00001 2.11017 A64 2.07928 0.00002 -0.00011 0.00015 0.00004 2.07932 A65 2.09371 -0.00002 0.00011 -0.00013 -0.00003 2.09369 A66 2.10316 0.00003 -0.00008 0.00007 -0.00001 2.10314 A67 2.13644 0.00001 0.00001 0.00005 0.00006 2.13650 A68 2.04293 -0.00004 0.00007 -0.00011 -0.00004 2.04289 A69 2.09342 0.00002 -0.00003 0.00008 0.00005 2.09347 A70 2.08778 -0.00001 -0.00005 -0.00004 -0.00009 2.08769 A71 2.10193 -0.00001 0.00008 -0.00005 0.00004 2.10196 A72 2.07144 0.00001 0.00004 0.00002 0.00006 2.07150 A73 2.07478 0.00002 -0.00005 0.00007 0.00002 2.07480 A74 2.13696 -0.00002 0.00001 -0.00008 -0.00008 2.13688 A75 2.06331 0.00001 0.00000 0.00005 0.00005 2.06336 A76 2.09851 -0.00001 -0.00005 -0.00002 -0.00007 2.09844 A77 2.12136 -0.00000 0.00005 -0.00002 0.00002 2.12138 A78 2.08094 -0.00000 0.00001 -0.00003 -0.00002 2.08092 A79 2.12111 -0.00000 0.00006 -0.00002 0.00003 2.12115 A80 2.08113 0.00001 -0.00007 0.00005 -0.00002 2.08111 A81 2.08190 -0.00000 0.00004 -0.00001 0.00003 2.08193 A82 2.05239 -0.00003 0.00003 -0.00009 -0.00007 2.05232 A83 2.14881 0.00003 -0.00006 0.00009 0.00003 2.14884 A84 3.14176 -0.00016 0.00049 -0.00487 -0.00438 3.13739 A85 3.14402 -0.00004 0.00011 -0.00128 -0.00118 3.14285 D1 0.00016 -0.00003 0.00004 -0.00080 -0.00075 -0.00059 D2 3.13155 -0.00000 0.00021 0.00011 0.00032 3.13186 D3 0.00409 0.00003 -0.00010 0.00080 0.00071 0.00480 D4 -3.12051 0.00001 -0.00020 0.00055 0.00035 -3.12016 D5 1.17873 -0.00001 0.00173 -0.00061 0.00112 1.17985 D6 -0.93278 0.00001 0.00175 -0.00073 0.00102 -0.93176 D7 -3.03408 0.00001 0.00177 -0.00059 0.00118 -3.03291 D8 0.01004 0.00001 -0.00014 0.00006 -0.00008 0.00995 D9 3.06856 0.00002 0.00079 0.00003 0.00082 3.06938 D10 -0.01261 -0.00000 0.00018 0.00000 0.00018 -0.01243 D11 3.13908 0.00000 -0.00047 0.00025 -0.00022 3.13885 D12 -3.06110 -0.00001 -0.00091 0.00006 -0.00085 -3.06196 D13 0.09058 -0.00000 -0.00156 0.00031 -0.00125 0.08933 D14 -1.58058 0.00001 0.00035 0.00001 0.00035 -1.58022 D15 2.55878 -0.00001 0.00070 -0.00041 0.00029 2.55908 D16 0.51735 0.00001 0.00044 -0.00006 0.00039 0.51774 D17 1.45933 0.00001 0.00152 -0.00006 0.00146 1.46079 D18 -0.68450 -0.00001 0.00188 -0.00048 0.00140 -0.68310 D19 -2.72593 0.00001 0.00162 -0.00013 0.00149 -2.72444 D20 -0.00473 -0.00001 0.00007 -0.00010 -0.00003 -0.00476 D21 3.12896 -0.00000 0.00009 -0.00007 0.00003 3.12898 D22 -0.00243 0.00001 0.00003 0.00010 0.00013 -0.00230 D23 -3.13596 0.00000 0.00001 0.00007 0.00007 -3.13589 D24 0.00888 -0.00000 -0.00012 -0.00005 -0.00018 0.00870 D25 3.13988 -0.00001 0.00056 -0.00032 0.00024 3.14012 D26 -0.00439 0.00002 0.00003 0.00055 0.00058 -0.00382 D27 -3.13555 -0.00001 -0.00015 -0.00037 -0.00052 -3.13607 D28 0.00772 0.00000 -0.00011 0.00009 -0.00002 0.00771 D29 3.14008 -0.00001 0.00006 -0.00032 -0.00026 3.13982 D30 0.94661 0.00002 -0.00013 0.00047 0.00034 0.94694 D31 3.06741 -0.00003 -0.00007 0.00040 0.00034 3.06775 D32 -1.09384 -0.00002 -0.00013 0.00047 0.00034 -1.09349 D33 3.07516 0.00005 -0.00058 0.00107 0.00049 3.07565 D34 -1.08722 0.00000 -0.00051 0.00100 0.00049 -1.08673 D35 1.03472 0.00002 -0.00058 0.00107 0.00049 1.03521 D36 -1.11819 0.00002 -0.00032 0.00053 0.00020 -1.11799 D37 1.00261 -0.00003 -0.00026 0.00046 0.00020 1.00282 D38 3.12455 -0.00002 -0.00032 0.00053 0.00021 3.12476 D39 -1.01259 -0.00003 0.00067 -0.00010 0.00058 -1.01201 D40 1.12672 0.00002 0.00027 0.00038 0.00066 1.12738 D41 -3.09758 -0.00001 0.00045 0.00016 0.00061 -3.09697 D42 -3.12669 -0.00001 0.00076 -0.00027 0.00049 -3.12620 D43 -0.98738 0.00004 0.00036 0.00021 0.00058 -0.98680 D44 1.07150 0.00000 0.00054 -0.00002 0.00053 1.07203 D45 1.04702 -0.00002 0.00072 -0.00031 0.00041 1.04743 D46 -3.09685 0.00002 0.00032 0.00018 0.00050 -3.09635 D47 -1.03797 -0.00001 0.00050 -0.00005 0.00045 -1.03752 D48 -0.03656 -0.00002 0.00037 0.00015 0.00052 -0.03604 D49 -3.13801 -0.00003 0.00043 -0.00003 0.00040 -3.13761 D50 2.03752 0.00000 0.00027 0.00032 0.00059 2.03812 D51 -1.06393 -0.00000 0.00034 0.00013 0.00047 -1.06346 D52 -2.13540 0.00001 0.00026 0.00043 0.00069 -2.13471 D53 1.04633 0.00001 0.00032 0.00024 0.00056 1.04690 D54 1.01252 -0.00003 -0.00087 0.00066 -0.00021 1.01230 D55 3.11074 -0.00003 -0.00089 0.00059 -0.00030 3.11045 D56 -1.07607 -0.00004 -0.00065 0.00047 -0.00019 -1.07626 D57 -1.13273 0.00005 -0.00065 0.00051 -0.00014 -1.13287 D58 0.96549 0.00004 -0.00067 0.00045 -0.00022 0.96527 D59 3.06186 0.00003 -0.00043 0.00032 -0.00011 3.06175 D60 3.08413 0.00000 -0.00086 0.00058 -0.00028 3.08385 D61 -1.10083 -0.00000 -0.00087 0.00051 -0.00036 -1.10119 D62 0.99554 -0.00001 -0.00064 0.00039 -0.00025 0.99529 D63 2.32177 -0.00002 -0.00250 -0.00134 -0.00384 2.31793 D64 -0.83109 0.00001 -0.00232 -0.00034 -0.00266 -0.83375 D65 -1.81374 -0.00004 -0.00269 -0.00122 -0.00391 -1.81766 D66 1.31658 -0.00001 -0.00251 -0.00022 -0.00273 1.31385 D67 0.26454 -0.00002 -0.00248 -0.00129 -0.00377 0.26077 D68 -2.88832 0.00001 -0.00229 -0.00030 -0.00259 -2.89091 D69 -0.00749 -0.00003 0.00014 -0.00069 -0.00055 -0.00804 D70 -3.13913 -0.00002 -0.00004 -0.00024 -0.00029 -3.13942 D71 3.11535 -0.00001 0.00025 -0.00041 -0.00015 3.11520 D72 -0.01629 0.00000 0.00007 0.00004 0.00011 -0.01618 D73 3.00167 0.00002 0.00137 0.00041 0.00178 3.00345 D74 -0.14260 0.00001 0.00140 0.00032 0.00172 -0.14087 D75 -0.15039 0.00001 0.00156 -0.00005 0.00151 -0.14888 D76 2.98853 0.00000 0.00160 -0.00015 0.00145 2.98998 D77 3.13326 0.00000 0.00007 -0.00003 0.00004 3.13330 D78 -0.02044 0.00000 0.00004 0.00011 0.00015 -0.02029 D79 -0.00570 0.00000 0.00004 0.00006 0.00010 -0.00561 D80 3.12378 0.00001 0.00000 0.00020 0.00021 3.12398 D81 -3.13469 0.00000 -0.00006 0.00003 -0.00002 -3.13471 D82 0.00069 -0.00000 -0.00000 -0.00006 -0.00006 0.00064 D83 0.00431 -0.00000 -0.00002 -0.00006 -0.00008 0.00423 D84 3.13969 -0.00000 0.00003 -0.00015 -0.00012 3.13957 D85 0.00288 -0.00000 -0.00004 -0.00004 -0.00008 0.00280 D86 3.13892 0.00000 -0.00001 0.00008 0.00006 3.13899 D87 -3.12673 -0.00001 -0.00000 -0.00018 -0.00019 -3.12692 D88 0.00931 -0.00000 0.00002 -0.00007 -0.00005 0.00927 D89 -3.14156 0.00000 0.00005 0.00009 0.00014 -3.14141 D90 0.00142 0.00000 0.00002 0.00002 0.00004 0.00146 D91 0.00554 -0.00000 0.00002 -0.00002 0.00000 0.00554 D92 -3.13467 -0.00000 -0.00000 -0.00010 -0.00010 -3.13477 D93 3.14018 -0.00000 -0.00003 -0.00009 -0.00013 3.14006 D94 0.00009 -0.00000 -0.00009 0.00000 -0.00009 0.00000 D95 -0.00280 -0.00000 -0.00000 -0.00002 -0.00002 -0.00282 D96 3.14030 0.00000 -0.00006 0.00008 0.00001 3.14031 D97 -0.00011 0.00000 0.00000 0.00004 0.00004 -0.00007 D98 -3.13544 0.00000 -0.00005 0.00013 0.00008 -3.13536 D99 3.13997 -0.00000 0.00006 -0.00006 0.00001 3.13998 D100 0.00464 0.00000 0.00001 0.00003 0.00005 0.00468 D101 -3.10385 0.00000 -0.00022 0.00019 -0.00003 -3.10389 D102 0.02619 0.00000 -0.00033 0.00024 -0.00009 0.02610 D103 -0.00031 0.00001 -0.00028 0.00037 0.00009 -0.00023 D104 3.12973 0.00001 -0.00039 0.00042 0.00003 3.12976 D105 -0.02421 0.00001 0.00002 0.00037 0.00039 -0.02383 D106 3.10280 -0.00001 0.00036 -0.00043 -0.00007 3.10273 D107 -3.12697 -0.00000 0.00008 0.00019 0.00027 -3.12670 D108 0.00004 -0.00001 0.00042 -0.00061 -0.00019 -0.00015 D109 3.14086 -0.00000 0.00009 -0.00015 -0.00006 3.14080 D110 0.00068 0.00000 -0.00001 0.00009 0.00008 0.00076 D111 0.01091 -0.00000 0.00020 -0.00020 -0.00000 0.01091 D112 -3.12927 0.00000 0.00010 0.00004 0.00013 -3.12913 D113 -3.14091 -0.00000 0.00009 -0.00009 -0.00001 -3.14092 D114 -0.00108 0.00000 -0.00002 0.00007 0.00006 -0.00103 D115 -0.00073 -0.00001 0.00019 -0.00034 -0.00014 -0.00087 D116 3.13909 -0.00000 0.00009 -0.00017 -0.00008 3.13902 D117 0.00043 0.00000 -0.00006 0.00011 0.00004 0.00048 D118 3.13992 0.00000 -0.00002 0.00004 0.00002 3.13994 D119 -3.13937 -0.00000 0.00004 -0.00006 -0.00002 -3.13939 D120 0.00012 -0.00000 0.00008 -0.00013 -0.00005 0.00007 D121 3.12714 -0.00001 0.00009 -0.00041 -0.00032 3.12681 D122 -0.00010 0.00001 -0.00025 0.00038 0.00013 0.00002 D123 -0.01240 -0.00000 0.00005 -0.00034 -0.00030 -0.01270 D124 -3.13964 0.00001 -0.00029 0.00044 0.00015 -3.13949 Item Value Threshold Converged? Maximum Force 0.000158 0.000002 NO RMS Force 0.000034 0.000001 NO Maximum Displacement 0.011369 0.000006 NO RMS Displacement 0.002344 0.000004 NO Predicted change in Energy=-8.827570D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.942993 8.017556 6.696650 2 9 0 -2.030168 10.801522 2.880945 3 9 0 2.336263 9.529194 -0.082764 4 8 0 1.112271 8.394991 4.403960 5 7 0 1.142212 11.164950 5.049309 6 7 0 2.194009 10.889172 5.864271 7 7 0 2.725495 12.541293 4.390962 8 7 0 -0.472879 7.347254 6.498095 9 7 0 3.687811 4.187429 12.067680 10 6 0 3.106192 11.744896 5.424378 11 6 0 1.484293 12.140269 4.179589 12 6 0 -0.069036 10.381069 5.126672 13 6 0 -0.040948 9.165291 4.165677 14 6 0 -1.327216 8.302366 4.374889 15 6 0 -1.320951 7.080738 3.455838 16 6 0 -1.449174 7.870807 5.806366 17 6 0 -2.172763 7.327870 8.062918 18 6 0 -0.858212 7.035542 7.784713 19 6 0 2.916999 4.675156 11.336977 20 6 0 0.108669 6.436097 8.705856 21 6 0 -0.194958 6.256904 10.064525 22 6 0 0.718847 5.680898 10.928922 23 6 0 1.972889 5.269029 10.450417 24 6 0 2.288999 5.447857 9.095639 25 6 0 1.365815 6.024198 8.238934 26 6 0 0.048959 9.655484 2.729532 27 6 0 1.161657 9.348964 1.944734 28 6 0 1.252517 9.839530 0.650750 29 6 0 0.268808 10.638634 0.087387 30 6 0 -0.845675 10.951783 0.858347 31 6 0 -0.934181 10.460099 2.150485 32 1 0 4.086658 11.798002 5.877104 33 1 0 0.801456 12.521394 3.431332 34 1 0 1.006322 8.000122 5.286736 35 1 0 -2.193150 8.927255 4.134923 36 1 0 -2.722676 7.162411 8.978121 37 1 0 -1.154772 6.582133 10.454647 38 1 0 0.475395 5.549026 11.977860 39 1 0 3.258089 5.131183 8.724681 40 1 0 1.609051 6.156728 7.190330 41 1 0 1.954330 8.737144 2.356147 42 1 0 0.377622 11.004612 -0.926906 43 1 0 -1.645715 11.573255 0.472280 44 1 0 -0.924878 11.024363 4.907488 45 1 0 -0.150908 10.034716 6.159654 46 1 0 -0.430922 6.475158 3.641468 47 1 0 -2.204912 6.461296 3.624817 48 1 0 -1.313898 7.387369 2.406626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.810750 0.000000 3 F 8.724451 5.428454 0.000000 4 O 4.673761 4.240977 4.786989 0.000000 5 N 5.413753 3.859777 5.517212 2.844300 0.000000 6 N 5.943721 5.172194 6.102213 3.086034 1.358857 7 N 7.610003 5.284249 5.407261 4.449099 2.198756 8 N 2.567137 5.238405 7.480631 2.827694 4.391162 9 N 9.353363 12.682176 13.341455 9.114252 10.218777 10 C 7.218337 5.808718 5.985878 4.029745 2.081882 11 C 6.552345 3.978713 5.070623 3.770391 1.350807 12 C 4.038646 3.010998 5.800808 2.421220 1.444844 13 C 4.018082 2.878330 4.881886 1.407144 2.485822 14 C 2.842960 2.995294 5.898886 2.441418 3.840222 15 C 3.743194 3.831152 5.647288 2.923485 5.028629 16 C 1.745175 4.181474 7.194556 2.966902 4.259084 17 C 1.713361 6.240146 9.567093 5.031716 5.898650 18 C 2.548439 6.293093 8.849868 4.142510 5.341923 19 C 8.188026 11.554708 12.422135 8.072232 9.208803 20 C 3.981277 7.586907 9.579628 4.832266 6.066350 21 C 4.689794 8.696285 10.958213 6.190497 7.143482 22 C 6.064748 9.927124 11.776359 7.077867 8.051329 23 C 6.768387 10.194599 11.367891 6.860899 8.038897 24 C 6.303351 9.270348 10.045030 5.664110 7.097398 25 C 4.991787 7.941258 9.081709 4.515747 6.054010 26 C 5.231884 2.378886 3.627218 2.350146 2.975745 27 C 6.418840 3.629623 2.350091 2.638238 3.596744 28 C 7.581214 4.083531 1.344937 4.024046 4.595239 29 C 7.801799 3.621573 2.352483 4.937425 5.065621 30 C 6.862523 2.348725 3.610287 4.789792 4.643415 31 C 5.537956 1.360637 4.068142 3.678421 3.634749 32 H 8.023678 6.883713 6.612972 4.753695 3.123421 33 H 6.705800 3.358420 4.863925 4.250861 2.138669 34 H 4.193476 4.780789 5.739193 0.972852 3.176629 35 H 2.819975 2.260951 6.218264 3.358794 4.119226 36 H 2.446411 7.134301 10.643974 6.095000 6.811259 37 H 4.402353 8.713812 11.485187 6.710942 7.449565 38 H 6.757973 10.799093 12.836013 8.115977 8.943604 39 H 7.134247 9.709153 9.887535 5.824569 7.375068 40 H 4.942419 7.306766 8.049861 3.608389 5.466644 41 H 6.583430 4.518107 2.592586 2.240463 3.715763 42 H 8.835587 4.509815 2.593397 5.980633 6.027060 43 H 7.284828 2.558329 4.510255 5.758990 5.374797 44 H 4.039155 2.319095 6.145989 3.364091 2.076714 45 H 3.486120 3.856105 6.738647 2.714181 2.045105 46 H 4.245424 4.674763 5.554669 2.578487 5.143045 47 H 3.521770 4.406977 6.616678 3.917900 5.946157 48 H 4.631997 3.520577 4.910005 3.300143 5.223636 6 7 8 9 10 6 N 0.000000 7 N 2.276537 0.000000 8 N 4.478750 6.453499 0.000000 9 N 9.253490 11.386180 7.636499 0.000000 10 C 1.325839 1.359091 5.770778 10.079040 0.000000 11 C 2.215196 1.321393 5.672652 11.416003 2.082397 12 C 2.433843 3.607941 3.353793 10.032581 3.468534 13 C 3.294240 4.370509 2.988644 10.056063 4.259482 14 C 4.616151 5.864574 2.479946 10.062914 5.710302 15 C 5.714863 6.860456 3.169476 10.374139 6.725260 16 C 4.731455 6.422201 1.306044 8.897187 5.992149 17 C 6.048604 8.040893 2.310553 7.761882 7.371525 18 C 5.277747 7.394173 1.378779 6.864538 6.592852 19 C 8.311872 10.495709 6.484301 1.168741 9.218234 20 C 5.679184 7.920828 2.458174 5.400798 6.923626 21 C 6.693818 8.956110 3.739723 4.834382 7.908642 22 C 7.413023 9.686928 4.881514 3.513114 8.530621 23 C 7.257247 9.495748 5.091331 2.593522 8.275403 24 C 6.329192 8.522990 4.240627 3.518292 7.334758 25 C 5.476578 7.689483 2.856885 4.839905 6.608860 26 C 3.993722 4.272246 4.449978 11.416737 4.579794 27 C 4.335984 4.315157 5.235613 11.640315 4.650766 28 C 5.400829 4.843384 6.586340 12.970089 5.463887 29 C 6.094387 5.308124 7.244339 14.029791 6.144757 30 C 5.856865 5.268696 6.703608 13.854895 6.090560 31 C 4.874616 4.769102 5.366965 12.611897 5.356650 32 H 2.099585 2.147991 6.401887 9.818509 1.081246 33 H 3.243847 2.150165 6.148227 12.343927 3.144359 34 H 3.176595 4.937631 2.020312 8.228500 4.295548 35 H 5.107536 6.109002 3.322697 10.953551 6.138797 36 H 6.910760 8.925076 3.353549 7.712991 8.222164 37 H 7.129970 9.345391 4.087138 5.638004 8.373383 38 H 8.297395 10.560103 5.844713 3.490219 9.394574 39 H 6.516797 8.600843 4.877374 3.500140 7.392988 40 H 4.949408 7.060141 2.496192 5.655787 6.048772 41 H 4.122573 4.382547 4.997887 10.863644 4.448303 42 H 7.030838 6.012788 8.320473 15.042959 6.952117 43 H 6.654699 5.949844 7.452857 14.746194 6.865374 44 H 3.265144 3.986615 4.031806 10.921946 4.127454 45 H 2.513162 4.205342 2.727757 9.155943 3.751540 46 H 5.595948 6.879150 2.987077 9.653948 6.592426 47 H 6.631119 7.865256 3.469955 10.544031 7.704718 48 H 6.043454 6.842311 4.177205 11.339871 6.901599 11 12 13 14 15 11 C 0.000000 12 C 2.530727 0.000000 13 C 3.343209 1.549973 0.000000 14 C 4.761536 2.543463 1.562976 0.000000 15 C 5.830272 3.905274 2.547085 1.528748 0.000000 16 C 5.429543 2.944178 2.520049 1.500081 2.483068 17 C 7.184252 4.729612 4.807206 3.907192 4.691677 18 C 6.674016 4.345174 4.277986 3.667657 4.353771 19 C 10.440726 8.946605 8.963163 8.924163 9.266034 20 C 7.410602 5.329630 5.299444 4.929707 5.479240 21 C 8.489190 6.434827 6.578665 6.151251 6.754354 22 C 9.373520 7.508560 7.645898 7.349409 7.871931 23 C 9.315361 7.657981 7.663833 7.550090 7.940768 24 C 8.342870 6.756450 6.599431 6.596265 6.892415 25 C 7.341570 5.543222 5.332623 5.231951 5.586859 26 C 3.215121 2.507325 1.520160 2.536136 3.005577 27 C 3.590272 3.564347 2.532308 3.632563 3.686683 28 C 4.218984 4.698259 3.805570 4.784047 4.701297 29 C 4.525310 5.057160 4.347314 5.136936 5.150963 30 C 4.227517 4.375783 3.844161 4.429149 4.685920 31 C 3.576206 3.100389 2.556441 3.123821 3.643298 32 H 3.125861 4.454283 5.186259 6.617110 7.573463 33 H 1.082318 2.865820 3.537278 4.818894 5.840031 34 H 4.312197 2.617427 1.926438 2.523532 3.100590 35 H 4.883548 2.758443 2.165544 1.094491 2.152095 36 H 8.093428 5.677609 5.861980 4.943335 5.697992 37 H 8.788281 6.633104 6.889444 6.320791 7.018514 38 H 10.260379 8.401418 8.624046 8.284652 8.842955 39 H 8.539994 7.181694 6.924029 7.071217 7.247694 40 H 6.699470 4.991966 4.574109 4.599145 4.835818 41 H 3.889362 3.804248 2.727424 3.877228 3.831510 42 H 5.347030 6.101976 5.430719 6.190124 6.122940 43 H 4.884936 5.056737 4.691989 5.102011 5.402759 44 H 2.753033 1.092856 2.188096 2.802642 4.220940 45 H 3.320828 1.092574 2.178058 2.751385 4.172003 46 H 6.004257 4.194393 2.768337 2.163317 1.092400 47 H 6.794758 4.709794 3.505262 2.173131 1.092542 48 H 5.793387 4.232089 2.806362 2.170589 1.093124 16 17 18 19 20 16 C 0.000000 17 C 2.431129 0.000000 18 C 2.227277 1.375099 0.000000 19 C 7.737139 6.607725 5.695807 0.000000 20 C 3.590587 2.532502 1.463796 4.232070 0.000000 21 C 4.723311 3.010833 2.498745 3.715553 1.403667 22 C 5.978009 4.391800 3.769380 2.451509 2.425832 23 C 6.328268 5.208206 4.271028 1.424787 2.807286 24 C 5.537504 4.950584 3.760879 2.452559 2.425363 25 C 4.153495 3.775192 2.485041 3.718058 1.402887 26 C 3.859583 6.228872 5.765580 10.349755 6.788555 27 C 4.890152 7.255022 6.598268 10.636726 7.436824 28 C 6.144541 8.542904 7.950532 11.984853 8.819098 29 C 6.581720 8.973935 8.573288 13.004971 9.589837 30 C 5.859993 8.173111 7.956862 12.781058 9.104153 31 C 4.509447 6.804543 6.593776 11.519062 7.762282 32 H 6.787732 7.996262 7.125429 9.050594 7.250949 33 H 5.686307 7.567711 7.197291 11.337469 8.082784 34 H 2.513204 4.273837 3.262941 7.163205 3.865532 35 H 2.112653 4.241177 4.322221 9.801201 5.691895 36 H 3.490511 1.080453 2.217329 6.599740 2.935673 37 H 4.832584 2.704219 2.724349 4.581963 2.162378 38 H 6.868914 5.050129 4.644429 2.671293 3.409896 39 H 6.179031 5.895551 4.631853 2.673649 3.409105 40 H 3.769107 4.054023 2.685701 4.593524 2.150816 41 H 4.923250 7.182352 6.346272 9.903626 7.001435 42 H 7.648194 10.041904 9.652622 14.032580 10.664604 43 H 6.496093 8.713143 8.641914 13.654442 9.862051 44 H 3.320810 5.017769 4.918694 9.818898 6.045494 45 H 2.548099 3.877798 3.483696 8.058635 4.415946 46 H 2.769739 4.828079 4.202747 8.583091 5.093203 47 H 2.704998 4.522027 4.409999 9.428769 5.583033 48 H 3.436603 5.721436 5.408812 10.247329 6.527551 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 2.413373 1.404004 0.000000 24 C 2.786277 2.424998 1.402615 0.000000 25 C 2.413078 2.787912 2.414430 1.385056 0.000000 26 C 8.087767 9.136525 9.085954 7.952938 6.728586 27 C 8.793876 9.714238 9.468400 8.223441 7.121286 28 C 10.175930 11.100443 10.837061 9.574823 8.494124 29 C 10.906783 11.929818 11.795293 10.591220 9.431022 30 C 10.354663 11.473728 11.499817 10.390975 9.145756 31 C 8.991403 10.130854 10.212107 9.151318 7.876320 32 H 8.159075 8.618699 8.246860 7.342676 6.805736 33 H 9.178013 10.149535 10.160542 9.183250 8.102167 34 H 5.225816 6.107020 5.920871 4.760993 3.570572 35 H 6.803214 8.073225 8.403806 7.536881 6.159292 36 H 2.896476 4.224285 5.272654 5.298150 4.307863 37 H 1.085915 2.132512 3.392127 3.872085 3.402063 38 H 2.147397 1.084864 2.157306 3.406845 3.872751 39 H 3.871171 3.407142 2.156132 1.084909 2.148052 40 H 3.394920 3.872460 3.398316 2.143602 1.084573 41 H 8.377955 9.184745 8.805985 7.506809 6.504892 42 H 11.986666 13.000732 12.840766 11.618189 10.478248 43 H 11.062525 12.233249 12.345071 11.285602 10.009110 44 H 7.060912 8.216575 8.499704 7.678999 6.430199 45 H 5.433398 6.515989 6.755215 5.967615 4.765302 46 H 6.431095 7.420229 7.320850 6.180720 4.956645 47 H 6.749188 7.906158 8.091003 7.152076 5.850745 48 H 7.821342 8.926008 8.943875 7.841267 6.561625 26 27 28 29 30 26 C 0.000000 27 C 1.395693 0.000000 28 C 2.409099 1.386833 0.000000 29 C 2.827692 2.431083 1.386949 0.000000 30 C 2.445832 2.789023 2.383823 1.390867 0.000000 31 C 1.396160 2.381069 2.723225 2.394875 1.385355 32 H 5.549829 5.478773 6.259612 7.031425 7.087448 33 H 3.045031 3.521936 3.889407 3.874335 3.434672 34 H 3.193127 3.607282 4.993636 5.876981 5.634965 35 H 2.744540 4.028586 4.984409 5.037123 4.080485 36 H 7.276143 8.326920 9.608030 10.003912 9.154956 37 H 8.400706 9.243366 10.607642 11.223273 10.548856 38 H 10.128002 10.750540 12.137371 12.935615 12.432964 39 H 8.167596 8.255445 9.559247 10.671019 10.611290 40 H 5.879958 6.156851 7.513738 8.505030 8.313378 41 H 2.147836 1.082549 2.148528 3.406452 3.871441 42 H 3.911228 3.406200 2.147524 1.083777 2.164803 43 H 3.412470 3.872587 3.381923 2.164961 1.084131 44 H 2.750579 3.992305 4.925921 4.980667 4.050566 45 H 3.456806 4.467509 5.688209 6.116642 5.424719 46 H 3.343110 3.697834 4.805971 5.518663 5.287528 47 H 4.010525 4.742899 5.675505 6.006900 5.446592 48 H 2.665707 3.192111 3.960136 4.295876 3.914262 31 32 33 34 35 31 C 0.000000 32 H 6.394255 0.000000 33 H 2.983612 4.159044 0.000000 34 H 4.433182 4.925535 4.891461 0.000000 35 H 2.805818 7.121262 4.730808 3.524609 0.000000 36 H 7.790384 8.801821 8.479687 5.313521 5.181857 37 H 9.167682 8.696653 9.403648 5.778262 6.820317 38 H 11.076229 9.450404 11.034644 7.145690 8.946799 39 H 9.444179 7.296690 9.416465 5.012058 8.074159 40 H 7.098385 6.299768 7.435809 2.717546 5.609640 41 H 3.369623 5.129602 4.099474 3.167061 4.516833 42 H 3.389345 7.789800 4.634059 6.930482 6.045362 43 H 2.135830 7.881798 3.955199 6.555881 4.551479 44 H 2.814169 5.162767 2.720362 3.608239 2.569676 45 H 4.107056 4.598476 3.812389 2.498146 3.081681 46 H 4.284396 7.330707 6.174130 2.664225 3.059694 47 H 4.447341 8.552022 6.767605 3.929629 2.518194 48 H 3.106680 7.788704 5.646500 3.748856 2.476156 36 37 38 39 40 36 H 0.000000 37 H 2.230510 0.000000 38 H 4.672163 2.458645 0.000000 39 H 6.321366 4.956953 4.301297 0.000000 40 H 4.792855 4.298308 4.957309 2.474934 0.000000 41 H 8.258615 8.938473 10.243472 7.433772 5.490638 42 H 11.067246 12.306352 14.010923 11.659648 9.534565 43 H 9.641822 11.171391 13.159363 11.560697 9.223040 44 H 5.892097 7.110360 9.051532 8.172988 5.943571 45 H 4.775760 5.601342 7.373275 6.499635 4.381614 46 H 5.848447 6.852358 8.436502 6.422937 4.105766 47 H 5.423791 6.911148 8.819842 7.590928 5.229910 48 H 6.724568 8.089769 9.909066 8.118575 5.739506 41 42 43 44 45 41 H 0.000000 42 H 4.290205 0.000000 43 H 4.955078 2.524870 0.000000 44 H 4.475550 5.978048 4.526805 0.000000 45 H 4.536782 7.172126 6.078469 1.773795 0.000000 46 H 3.529597 6.483806 6.124547 4.747848 4.369224 47 H 4.907983 6.930324 6.031859 4.909716 4.838767 48 H 3.536347 5.201743 4.623142 4.430956 4.737743 46 47 48 46 H 0.000000 47 H 1.774122 0.000000 48 H 1.771048 1.770736 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): 0.2371838 0.0718756 0.0647552 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 3123.7674419776 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 : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-22563.chk" B after Tr= -0.004655 0.000773 -0.000058 Rot= 1.000000 -0.000007 -0.000043 0.000114 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2776. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1609 1391. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2776. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 1609 1391. Error on total polarization charges = 0.00496 SCF Done: E(RM06L) = -1795.27804704 A.U. after 8 cycles NFock= 8 Conv=0.84D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000025537 -0.000001746 0.000043995 2 9 0.000017173 -0.000025097 -0.000019058 3 9 0.000028399 -0.000007521 -0.000009811 4 8 -0.000008659 -0.000065244 0.000092648 5 7 0.000059509 0.000073763 -0.000035100 6 7 -0.000006646 -0.000024265 0.000002851 7 7 0.000018407 0.000024205 -0.000015185 8 7 0.000080788 -0.000009313 -0.000048556 9 7 0.000103259 -0.000054614 -0.000040756 10 6 -0.000000900 -0.000009872 0.000038702 11 6 -0.000020483 -0.000000889 -0.000047123 12 6 -0.000073150 0.000019110 0.000052909 13 6 0.000035988 0.000001228 -0.000020124 14 6 -0.000111096 -0.000048626 -0.000026519 15 6 0.000035487 0.000018718 -0.000017868 16 6 0.000054135 0.000027524 0.000005605 17 6 -0.000020187 0.000023584 0.000013264 18 6 -0.000024601 0.000020798 -0.000043528 19 6 -0.000220699 0.000114445 0.000088975 20 6 -0.000026609 0.000005163 -0.000008479 21 6 -0.000034876 0.000008653 0.000054750 22 6 -0.000030468 -0.000012691 0.000098131 23 6 0.000095268 -0.000038128 -0.000095720 24 6 0.000046488 -0.000009093 -0.000048794 25 6 0.000071580 -0.000014102 -0.000029178 26 6 -0.000015869 0.000040501 0.000015295 27 6 -0.000009733 0.000018373 -0.000023520 28 6 0.000010123 -0.000006016 0.000005942 29 6 -0.000051745 0.000021779 0.000026151 30 6 0.000002487 0.000015992 -0.000032429 31 6 -0.000006693 -0.000028652 0.000012376 32 1 -0.000014853 -0.000003041 -0.000000854 33 1 -0.000000664 -0.000009400 0.000033864 34 1 0.000000621 0.000005389 -0.000016327 35 1 0.000005404 -0.000030461 0.000005787 36 1 -0.000007119 -0.000002062 -0.000006672 37 1 0.000027326 -0.000021881 0.000003781 38 1 -0.000015796 0.000004824 -0.000010696 39 1 -0.000004528 0.000004622 -0.000019292 40 1 0.000005664 -0.000003996 0.000004914 41 1 0.000005117 -0.000009983 -0.000010964 42 1 -0.000002694 0.000005030 -0.000005082 43 1 0.000011833 -0.000001897 -0.000000642 44 1 0.000029535 -0.000046492 0.000052388 45 1 -0.000017266 0.000012448 -0.000018932 46 1 -0.000003689 -0.000012328 0.000002526 47 1 0.000015750 0.000026879 -0.000001499 48 1 -0.000005782 0.000004378 -0.000002143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220699 RMS 0.000040166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000224347 RMS 0.000028364 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= -3.91D-07 DEPred=-8.83D-07 R= 4.43D-01 Trust test= 4.43D-01 RLast= 1.10D-02 DXMaxT set to 3.16D-01 ITU= 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00165 0.00256 0.00391 0.00758 0.00933 Eigenvalues --- 0.01094 0.01189 0.01276 0.01553 0.01588 Eigenvalues --- 0.01675 0.01754 0.01804 0.01889 0.02040 Eigenvalues --- 0.02049 0.02051 0.02124 0.02133 0.02155 Eigenvalues --- 0.02173 0.02174 0.02194 0.02197 0.02209 Eigenvalues --- 0.02218 0.02230 0.02230 0.02238 0.02247 Eigenvalues --- 0.02257 0.02260 0.02318 0.02425 0.02475 Eigenvalues --- 0.02525 0.03223 0.04383 0.04536 0.04975 Eigenvalues --- 0.05316 0.05431 0.05585 0.05660 0.05881 Eigenvalues --- 0.06899 0.07390 0.08063 0.09530 0.12677 Eigenvalues --- 0.15680 0.15945 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16012 0.16031 0.16079 0.16307 0.17814 Eigenvalues --- 0.18649 0.19336 0.21094 0.22005 0.22126 Eigenvalues --- 0.22373 0.22958 0.23327 0.23474 0.23677 Eigenvalues --- 0.24029 0.24501 0.24817 0.24890 0.24985 Eigenvalues --- 0.24999 0.25010 0.25248 0.25508 0.26118 Eigenvalues --- 0.26558 0.28200 0.29422 0.29569 0.30098 Eigenvalues --- 0.30993 0.32445 0.33597 0.34421 0.34458 Eigenvalues --- 0.34509 0.34583 0.34793 0.34913 0.35292 Eigenvalues --- 0.35371 0.35397 0.35445 0.35494 0.35531 Eigenvalues --- 0.35677 0.35762 0.35934 0.36073 0.36626 Eigenvalues --- 0.38967 0.39404 0.41460 0.42096 0.42266 Eigenvalues --- 0.42897 0.43076 0.44325 0.45191 0.46265 Eigenvalues --- 0.46516 0.46667 0.46746 0.46942 0.47271 Eigenvalues --- 0.47825 0.48113 0.48725 0.49583 0.51252 Eigenvalues --- 0.52197 0.53051 0.53622 0.55289 0.58258 Eigenvalues --- 0.63011 0.63551 1.22610 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.40878796D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.89992 0.44373 -0.16842 -0.15771 -0.00122 RFO-DIIS coefs: 0.00477 -0.00154 -0.01953 Iteration 1 RMS(Cart)= 0.00147841 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29790 0.00004 -0.00014 0.00015 0.00001 3.29791 R2 3.23778 -0.00003 0.00006 -0.00010 -0.00004 3.23774 R3 2.57123 -0.00003 0.00007 -0.00006 0.00001 2.57124 R4 2.54156 0.00003 -0.00009 0.00005 -0.00004 2.54152 R5 2.65912 0.00004 -0.00009 0.00005 -0.00004 2.65908 R6 1.83842 -0.00002 0.00000 -0.00004 -0.00004 1.83838 R7 2.56787 -0.00001 -0.00003 0.00001 -0.00003 2.56784 R8 2.55266 -0.00000 0.00004 0.00000 0.00004 2.55269 R9 2.73036 0.00006 -0.00017 0.00023 0.00005 2.73041 R10 2.50547 -0.00001 0.00002 -0.00002 0.00000 2.50548 R11 2.56831 0.00003 -0.00004 0.00006 0.00002 2.56833 R12 2.49707 0.00003 -0.00005 0.00006 0.00001 2.49708 R13 2.46806 -0.00000 0.00001 0.00001 0.00002 2.46808 R14 2.60552 0.00001 -0.00003 0.00005 0.00001 2.60553 R15 2.20860 0.00006 -0.00003 0.00005 0.00002 2.20862 R16 2.04326 -0.00001 0.00002 -0.00003 -0.00001 2.04325 R17 2.04528 -0.00003 0.00005 -0.00008 -0.00003 2.04525 R18 2.92902 0.00005 -0.00013 0.00028 0.00015 2.92918 R19 2.06520 -0.00006 0.00007 -0.00013 -0.00007 2.06513 R20 2.06466 -0.00002 0.00007 -0.00009 -0.00002 2.06465 R21 2.95360 -0.00001 -0.00002 0.00008 0.00006 2.95366 R22 2.87269 0.00005 -0.00001 0.00012 0.00011 2.87280 R23 2.88891 -0.00002 0.00001 -0.00004 -0.00002 2.88889 R24 2.83474 -0.00005 -0.00003 -0.00000 -0.00003 2.83471 R25 2.06829 -0.00002 0.00007 -0.00012 -0.00005 2.06824 R26 2.06434 0.00000 -0.00000 0.00001 0.00000 2.06434 R27 2.06461 -0.00003 0.00003 -0.00008 -0.00005 2.06455 R28 2.06570 0.00000 -0.00001 0.00002 0.00002 2.06572 R29 2.59856 0.00003 0.00000 0.00002 0.00002 2.59859 R30 2.04176 -0.00000 0.00000 0.00001 0.00001 2.04177 R31 2.76617 0.00001 -0.00001 0.00001 0.00000 2.76618 R32 2.69246 -0.00007 0.00009 -0.00018 -0.00009 2.69236 R33 2.65255 0.00006 -0.00006 0.00014 0.00008 2.65262 R34 2.65107 0.00008 -0.00009 0.00020 0.00011 2.65118 R35 2.61439 -0.00002 0.00000 -0.00006 -0.00006 2.61433 R36 2.05208 -0.00003 0.00004 -0.00007 -0.00003 2.05205 R37 2.65318 0.00005 -0.00006 0.00014 0.00008 2.65326 R38 2.05010 -0.00001 0.00002 -0.00001 0.00001 2.05010 R39 2.65056 0.00005 -0.00005 0.00011 0.00006 2.65061 R40 2.61738 -0.00002 0.00002 -0.00007 -0.00005 2.61732 R41 2.05018 -0.00000 0.00001 0.00001 0.00002 2.05020 R42 2.04955 -0.00000 0.00001 -0.00001 -0.00001 2.04954 R43 2.63748 0.00003 -0.00002 0.00004 0.00002 2.63750 R44 2.63836 -0.00001 0.00001 -0.00001 -0.00000 2.63836 R45 2.62073 0.00001 0.00001 0.00002 0.00003 2.62076 R46 2.04572 0.00001 -0.00002 0.00003 0.00001 2.04573 R47 2.62095 0.00003 -0.00002 0.00006 0.00004 2.62099 R48 2.62836 -0.00004 0.00003 -0.00007 -0.00004 2.62832 R49 2.04804 0.00001 -0.00001 0.00002 0.00001 2.04805 R50 2.61794 0.00002 -0.00003 0.00003 0.00000 2.61794 R51 2.04871 -0.00001 0.00002 -0.00003 -0.00001 2.04870 A1 1.55895 -0.00001 0.00001 0.00003 0.00003 1.55898 A2 1.86147 -0.00000 0.00017 -0.00020 -0.00003 1.86144 A3 1.91417 0.00002 -0.00005 0.00003 -0.00003 1.91414 A4 2.10211 -0.00005 0.00029 -0.00022 0.00007 2.10218 A5 2.26334 0.00003 -0.00018 0.00018 -0.00000 2.26334 A6 1.77477 -0.00000 0.00008 0.00001 0.00009 1.77486 A7 1.77921 -0.00001 0.00007 0.00001 0.00008 1.77929 A8 1.95622 -0.00006 0.00006 -0.00016 -0.00010 1.95612 A9 2.02391 0.00001 -0.00009 -0.00002 -0.00011 2.02380 A10 2.11374 -0.00001 0.00005 -0.00002 0.00003 2.11377 A11 2.14551 0.00000 0.00004 0.00004 0.00008 2.14559 A12 1.93265 -0.00001 -0.00001 -0.00003 -0.00004 1.93261 A13 2.14077 -0.00001 0.00002 -0.00007 -0.00006 2.14071 A14 2.20972 0.00002 -0.00000 0.00010 0.00009 2.20982 A15 1.95753 -0.00003 -0.00007 0.00013 0.00006 1.95759 A16 1.90331 0.00002 -0.00019 0.00028 0.00010 1.90340 A17 1.86025 0.00001 0.00015 -0.00009 0.00006 1.86031 A18 1.93003 0.00002 -0.00010 0.00014 0.00004 1.93007 A19 1.91654 0.00000 0.00008 -0.00016 -0.00008 1.91645 A20 1.89393 -0.00002 0.00015 -0.00033 -0.00018 1.89375 A21 1.91692 -0.00001 -0.00003 0.00000 -0.00003 1.91689 A22 1.92789 -0.00003 0.00015 -0.00030 -0.00015 1.92775 A23 1.86297 0.00004 -0.00003 0.00017 0.00014 1.86310 A24 1.91257 0.00000 0.00004 -0.00007 -0.00002 1.91255 A25 1.91121 0.00001 -0.00002 0.00013 0.00011 1.91132 A26 1.93174 -0.00001 -0.00012 0.00008 -0.00005 1.93170 A27 1.93622 0.00001 0.00001 -0.00008 -0.00007 1.93615 A28 1.93208 -0.00013 0.00017 -0.00053 -0.00036 1.93172 A29 1.88235 0.00005 -0.00016 0.00026 0.00010 1.88245 A30 1.92210 0.00009 -0.00018 0.00041 0.00023 1.92233 A31 1.90464 -0.00003 0.00007 -0.00003 0.00004 1.90468 A32 1.88510 0.00001 0.00008 -0.00001 0.00007 1.88517 A33 1.92215 0.00002 -0.00010 0.00010 -0.00000 1.92215 A34 1.93561 -0.00002 0.00009 -0.00017 -0.00007 1.93553 A35 1.93146 -0.00000 0.00003 0.00002 0.00005 1.93152 A36 1.89506 0.00000 -0.00001 0.00001 -0.00000 1.89506 A37 1.88951 0.00000 -0.00007 0.00010 0.00003 1.88954 A38 1.88885 0.00001 0.00006 -0.00006 -0.00000 1.88884 A39 1.98600 0.00004 -0.00001 0.00004 0.00003 1.98603 A40 2.13200 0.00002 0.00020 -0.00002 0.00018 2.13218 A41 2.16514 -0.00006 -0.00019 -0.00001 -0.00020 2.16494 A42 1.93263 -0.00000 0.00001 -0.00008 -0.00007 1.93256 A43 2.10401 -0.00001 -0.00002 0.00001 -0.00002 2.10399 A44 2.24640 0.00001 0.00001 0.00008 0.00009 2.24649 A45 1.99095 0.00004 -0.00007 0.00017 0.00011 1.99106 A46 2.08886 -0.00002 0.00000 -0.00007 -0.00007 2.08879 A47 2.20333 -0.00002 0.00006 -0.00010 -0.00004 2.20329 A48 2.11590 -0.00001 0.00005 -0.00006 -0.00001 2.11589 A49 2.09752 -0.00001 0.00001 -0.00005 -0.00004 2.09748 A50 2.06976 0.00002 -0.00006 0.00012 0.00005 2.06981 A51 2.11186 -0.00001 0.00004 -0.00006 -0.00002 2.11183 A52 2.09520 0.00002 -0.00004 0.00013 0.00009 2.09529 A53 2.07607 -0.00002 0.00000 -0.00007 -0.00007 2.07600 A54 2.09343 -0.00003 0.00007 -0.00013 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2.07480 0.00001 -0.00003 0.00006 0.00003 2.07483 A74 2.13688 -0.00001 -0.00000 -0.00004 -0.00004 2.13684 A75 2.06336 0.00000 0.00001 0.00002 0.00003 2.06339 A76 2.09844 0.00000 -0.00004 0.00001 -0.00003 2.09841 A77 2.12138 -0.00001 0.00003 -0.00003 -0.00000 2.12138 A78 2.08092 -0.00000 0.00000 -0.00002 -0.00002 2.08091 A79 2.12115 -0.00001 0.00004 -0.00004 0.00000 2.12115 A80 2.08111 0.00001 -0.00004 0.00006 0.00002 2.08113 A81 2.08193 -0.00002 0.00001 -0.00002 -0.00001 2.08192 A82 2.05232 -0.00001 0.00002 -0.00006 -0.00004 2.05228 A83 2.14884 0.00002 -0.00003 0.00007 0.00005 2.14889 A84 3.13739 0.00022 0.00106 0.00171 0.00278 3.14017 A85 3.14285 0.00003 0.00057 -0.00040 0.00017 3.14302 D1 -0.00059 0.00000 0.00052 -0.00088 -0.00035 -0.00095 D2 3.13186 0.00002 0.00032 0.00023 0.00056 3.13242 D3 0.00480 -0.00000 -0.00052 0.00080 0.00028 0.00508 D4 -3.12016 0.00000 -0.00030 0.00048 0.00018 -3.11998 D5 1.17985 -0.00001 0.00096 -0.00027 0.00068 1.18053 D6 -0.93176 0.00001 0.00082 0.00000 0.00083 -0.93093 D7 -3.03291 0.00001 0.00090 -0.00002 0.00088 -3.03203 D8 0.00995 0.00001 -0.00029 0.00034 0.00005 0.01001 D9 3.06938 0.00001 0.00031 0.00021 0.00052 3.06990 D10 -0.01243 -0.00001 0.00025 -0.00024 0.00001 -0.01242 D11 3.13885 0.00000 -0.00025 0.00023 -0.00002 3.13884 D12 -3.06196 -0.00000 -0.00045 -0.00007 -0.00052 -3.06247 D13 0.08933 0.00001 -0.00095 0.00041 -0.00054 0.08879 D14 -1.58022 0.00001 -0.00000 0.00033 0.00033 -1.57990 D15 2.55908 -0.00001 0.00031 -0.00014 0.00017 2.55925 D16 0.51774 0.00000 0.00015 0.00015 0.00030 0.51804 D17 1.46079 0.00001 0.00074 0.00015 0.00090 1.46168 D18 -0.68310 -0.00001 0.00105 -0.00032 0.00074 -0.68236 D19 -2.72444 0.00000 0.00090 -0.00003 0.00087 -2.72357 D20 -0.00476 -0.00001 0.00025 -0.00035 -0.00010 -0.00486 D21 3.12898 -0.00000 0.00008 -0.00007 0.00001 3.12899 D22 -0.00230 0.00000 -0.00011 0.00022 0.00011 -0.00219 D23 -3.13589 -0.00000 0.00007 -0.00007 -0.00000 -3.13589 D24 0.00870 0.00000 -0.00009 0.00002 -0.00007 0.00863 D25 3.14012 -0.00001 0.00044 -0.00048 -0.00004 3.14009 D26 -0.00382 -0.00000 -0.00037 0.00069 0.00032 -0.00350 D27 -3.13607 -0.00002 -0.00017 -0.00044 -0.00061 -3.13669 D28 0.00771 -0.00000 -0.00005 -0.00005 -0.00010 0.00761 D29 3.13982 -0.00000 0.00013 -0.00030 -0.00016 3.13965 D30 0.94694 0.00003 0.00072 0.00006 0.00078 0.94772 D31 3.06775 -0.00001 0.00092 -0.00035 0.00056 3.06831 D32 -1.09349 -0.00002 0.00078 -0.00022 0.00056 -1.09293 D33 3.07565 0.00004 0.00035 0.00062 0.00097 3.07662 D34 -1.08673 -0.00000 0.00055 0.00021 0.00076 -1.08597 D35 1.03521 -0.00000 0.00041 0.00034 0.00076 1.03597 D36 -1.11799 0.00003 0.00053 0.00020 0.00072 -1.11726 D37 1.00282 -0.00001 0.00073 -0.00022 0.00051 1.00333 D38 3.12476 -0.00002 0.00059 -0.00008 0.00051 3.12527 D39 -1.01201 -0.00004 0.00032 -0.00016 0.00016 -1.01185 D40 1.12738 -0.00000 0.00022 -0.00007 0.00015 1.12753 D41 -3.09697 -0.00003 0.00032 -0.00023 0.00009 -3.09688 D42 -3.12620 -0.00000 0.00023 0.00008 0.00031 -3.12590 D43 -0.98680 0.00003 0.00013 0.00017 0.00029 -0.98651 D44 1.07203 0.00000 0.00023 0.00001 0.00023 1.07226 D45 1.04743 -0.00001 0.00030 -0.00009 0.00021 1.04765 D46 -3.09635 0.00003 0.00020 0.00000 0.00020 -3.09615 D47 -1.03752 -0.00000 0.00030 -0.00016 0.00014 -1.03738 D48 -0.03604 -0.00002 -0.00029 -0.00023 -0.00052 -0.03655 D49 -3.13761 -0.00003 -0.00044 -0.00037 -0.00081 -3.13842 D50 2.03812 -0.00000 -0.00035 -0.00007 -0.00041 2.03770 D51 -1.06346 -0.00001 -0.00050 -0.00021 -0.00071 -1.06416 D52 -2.13471 -0.00000 -0.00038 -0.00002 -0.00040 -2.13511 D53 1.04690 -0.00001 -0.00053 -0.00016 -0.00069 1.04621 D54 1.01230 -0.00004 -0.00040 0.00041 0.00001 1.01231 D55 3.11045 -0.00004 -0.00042 0.00038 -0.00004 3.11041 D56 -1.07626 -0.00005 -0.00027 0.00021 -0.00006 -1.07632 D57 -1.13287 0.00005 -0.00051 0.00087 0.00036 -1.13251 D58 0.96527 0.00005 -0.00053 0.00084 0.00031 0.96558 D59 3.06175 0.00004 -0.00037 0.00067 0.00029 3.06205 D60 3.08385 0.00000 -0.00054 0.00066 0.00012 3.08397 D61 -1.10119 0.00000 -0.00056 0.00063 0.00007 -1.10112 D62 0.99529 -0.00001 -0.00041 0.00046 0.00005 0.99534 D63 2.31793 -0.00001 -0.00163 -0.00069 -0.00233 2.31560 D64 -0.83375 0.00001 -0.00185 0.00053 -0.00132 -0.83507 D65 -1.81766 -0.00002 -0.00162 -0.00088 -0.00250 -1.82016 D66 1.31385 -0.00001 -0.00184 0.00034 -0.00150 1.31235 D67 0.26077 -0.00000 -0.00159 -0.00069 -0.00228 0.25849 D68 -2.89091 0.00001 -0.00181 0.00053 -0.00128 -2.89219 D69 -0.00804 0.00000 0.00044 -0.00061 -0.00017 -0.00821 D70 -3.13942 0.00000 0.00025 -0.00034 -0.00010 -3.13952 D71 3.11520 -0.00000 0.00019 -0.00025 -0.00006 3.11513 D72 -0.01618 -0.00000 -0.00000 0.00001 0.00001 -0.01617 D73 3.00345 0.00000 0.00081 0.00024 0.00105 3.00450 D74 -0.14087 0.00001 0.00081 0.00023 0.00104 -0.13983 D75 -0.14888 0.00001 0.00101 -0.00003 0.00098 -0.14791 D76 2.98998 0.00001 0.00102 -0.00005 0.00097 2.99095 D77 3.13330 0.00000 0.00003 0.00001 0.00004 3.13334 D78 -0.02029 0.00000 0.00002 0.00013 0.00015 -0.02014 D79 -0.00561 -0.00000 0.00002 0.00003 0.00005 -0.00556 D80 3.12398 0.00000 0.00001 0.00015 0.00016 3.12414 D81 -3.13471 -0.00000 -0.00002 -0.00001 -0.00004 -3.13474 D82 0.00064 -0.00000 -0.00000 -0.00006 -0.00006 0.00057 D83 0.00423 0.00000 -0.00002 -0.00003 -0.00004 0.00419 D84 3.13957 -0.00000 0.00000 -0.00007 -0.00007 3.13950 D85 0.00280 0.00000 -0.00001 -0.00001 -0.00002 0.00278 D86 3.13899 0.00000 -0.00000 0.00005 0.00005 3.13904 D87 -3.12692 -0.00000 -0.00000 -0.00013 -0.00013 -3.12705 D88 0.00927 -0.00000 0.00001 -0.00007 -0.00006 0.00920 D89 -3.14141 -0.00000 0.00002 -0.00000 0.00002 -3.14140 D90 0.00146 -0.00000 0.00000 -0.00002 -0.00001 0.00145 D91 0.00554 -0.00000 0.00001 -0.00006 -0.00005 0.00549 D92 -3.13477 -0.00000 -0.00001 -0.00007 -0.00008 -3.13485 D93 3.14006 0.00000 -0.00001 0.00000 -0.00001 3.14005 D94 0.00000 0.00000 -0.00005 0.00005 -0.00000 0.00000 D95 -0.00282 0.00000 0.00000 0.00002 0.00002 -0.00280 D96 3.14031 0.00000 -0.00003 0.00006 0.00003 3.14034 D97 -0.00007 -0.00000 0.00000 0.00000 0.00001 -0.00006 D98 -3.13536 -0.00000 -0.00002 0.00005 0.00003 -3.13533 D99 3.13998 -0.00000 0.00004 -0.00004 -0.00000 3.13997 D100 0.00468 -0.00000 0.00002 0.00001 0.00002 0.00471 D101 -3.10389 0.00000 -0.00022 0.00017 -0.00005 -3.10393 D102 0.02610 0.00000 -0.00030 0.00024 -0.00005 0.02605 D103 -0.00023 0.00001 -0.00008 0.00031 0.00023 0.00001 D104 3.12976 0.00001 -0.00016 0.00038 0.00023 3.12998 D105 -0.02383 -0.00001 -0.00012 0.00028 0.00016 -0.02367 D106 3.10273 -0.00000 0.00029 -0.00031 -0.00001 3.10272 D107 -3.12670 -0.00002 -0.00027 0.00013 -0.00013 -3.12684 D108 -0.00015 -0.00001 0.00015 -0.00045 -0.00030 -0.00045 D109 3.14080 -0.00000 0.00001 -0.00008 -0.00008 3.14072 D110 0.00076 -0.00000 -0.00002 -0.00000 -0.00003 0.00073 D111 0.01091 -0.00000 0.00009 -0.00016 -0.00007 0.01084 D112 -3.12913 -0.00000 0.00006 -0.00008 -0.00002 -3.12915 D113 -3.14092 -0.00000 0.00002 -0.00010 -0.00008 -3.14100 D114 -0.00103 0.00000 0.00003 -0.00001 0.00002 -0.00100 D115 -0.00087 -0.00000 0.00006 -0.00019 -0.00013 -0.00101 D116 3.13902 0.00000 0.00007 -0.00009 -0.00003 3.13899 D117 0.00048 0.00000 0.00002 0.00006 0.00007 0.00055 D118 3.13994 0.00000 0.00010 -0.00002 0.00009 3.14003 D119 -3.13939 -0.00000 0.00001 -0.00004 -0.00003 -3.13942 D120 0.00007 0.00000 0.00009 -0.00011 -0.00002 0.00005 D121 3.12681 0.00001 0.00029 -0.00030 -0.00002 3.12680 D122 0.00002 0.00000 -0.00012 0.00027 0.00015 0.00017 D123 -0.01270 0.00001 0.00020 -0.00023 -0.00003 -0.01273 D124 -3.13949 0.00000 -0.00021 0.00034 0.00013 -3.13936 Item Value Threshold Converged? Maximum Force 0.000224 0.000002 NO RMS Force 0.000028 0.000001 NO Maximum Displacement 0.008720 0.000006 NO RMS Displacement 0.001478 0.000004 NO Predicted change in Energy=-6.488695D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.942030 8.021063 6.697821 2 9 0 -2.030615 10.799763 2.879939 3 9 0 2.337676 9.529562 -0.081914 4 8 0 1.112209 8.394761 4.404655 5 7 0 1.141594 11.165411 5.049299 6 7 0 2.193835 10.889971 5.863777 7 7 0 2.723654 12.543346 4.391376 8 7 0 -0.473065 7.346800 6.497890 9 7 0 3.688872 4.184495 12.064177 10 6 0 3.105275 11.746684 5.424259 11 6 0 1.482690 12.141538 4.180069 12 6 0 -0.069291 10.380939 5.126871 13 6 0 -0.040869 9.165078 4.165860 14 6 0 -1.327153 8.302057 4.374811 15 6 0 -1.320299 7.080207 3.456078 16 6 0 -1.449163 7.871145 5.806462 17 6 0 -2.171954 7.331041 8.063978 18 6 0 -0.858018 7.036626 7.785002 19 6 0 2.916218 4.673304 11.336134 20 6 0 0.108633 6.436390 8.705875 21 6 0 -0.194765 6.257492 10.064676 22 6 0 0.718820 5.680795 10.928796 23 6 0 1.972396 5.267898 10.449828 24 6 0 2.288299 5.446363 9.094924 25 6 0 1.365326 6.023413 8.238515 26 6 0 0.049347 9.655107 2.729616 27 6 0 1.162454 9.349025 1.945207 28 6 0 1.253509 9.839402 0.651149 29 6 0 0.269532 10.637894 0.087338 30 6 0 -0.845434 10.950453 0.857800 31 6 0 -0.934123 10.458887 2.149972 32 1 0 4.085807 11.800245 5.876777 33 1 0 0.799327 12.522541 3.432252 34 1 0 1.005566 7.999438 5.287121 35 1 0 -2.193107 8.926708 4.134425 36 1 0 -2.721513 7.167025 8.979659 37 1 0 -1.154207 6.583378 10.455118 38 1 0 0.475527 5.549126 11.977799 39 1 0 3.257002 5.128868 8.723626 40 1 0 1.608338 6.155651 7.189825 41 1 0 1.955306 8.737681 2.356990 42 1 0 0.378504 11.003772 -0.926980 43 1 0 -1.645710 11.571358 0.471328 44 1 0 -0.925526 11.023757 4.908007 45 1 0 -0.150862 10.034503 6.159840 46 1 0 -0.430258 6.474809 3.642256 47 1 0 -2.204218 6.460715 3.624910 48 1 0 -1.312897 7.386522 2.406767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.809166 0.000000 3 F 8.724430 5.428440 0.000000 4 O 4.672805 4.241006 4.787363 0.000000 5 N 5.411149 3.860405 5.516880 2.844808 0.000000 6 N 5.941665 5.172756 6.101036 3.086264 1.358843 7 N 7.607280 5.284657 5.407606 4.450583 2.198746 8 N 2.567175 5.238176 7.480544 2.827180 4.391734 9 N 9.353389 12.681661 13.338778 9.112289 10.219116 10 C 7.216101 5.809268 5.985214 4.030793 2.081951 11 C 6.549469 3.979197 5.071284 3.771741 1.350826 12 C 4.036029 3.011795 5.800843 2.421248 1.444872 13 C 4.017006 2.878346 4.881998 1.407124 2.485963 14 C 2.843090 2.994668 5.899164 2.441305 3.840370 15 C 3.744879 3.830351 5.647788 2.923174 5.028733 16 C 1.745178 4.180840 7.194683 2.966456 4.258815 17 C 1.713340 6.239093 9.566913 5.030693 5.896633 18 C 2.548369 6.292522 8.849608 4.141627 5.341291 19 C 8.187826 11.554734 12.421343 8.071498 9.209834 20 C 3.981208 7.586629 9.579226 4.831446 6.066399 21 C 4.689708 8.696150 10.957783 6.189664 7.143357 22 C 6.064638 9.927101 11.775799 7.077060 8.051599 23 C 6.768239 10.194550 11.367181 6.860125 8.039690 24 C 6.303295 9.270273 10.044367 5.663468 7.098559 25 C 4.991759 7.941050 9.081194 4.515068 6.054857 26 C 5.231165 2.378882 3.627246 2.350299 2.975727 27 C 6.418536 3.629608 2.350098 2.638566 3.596538 28 C 7.580973 4.083537 1.344917 4.024396 4.595057 29 C 7.801309 3.621533 2.352502 4.937710 5.065553 30 C 6.861697 2.348704 3.610289 4.790001 4.643613 31 C 5.536932 1.360641 4.068124 3.678544 3.635089 32 H 8.021647 6.884230 6.611957 4.754656 3.123480 33 H 6.702611 3.358807 4.865574 4.252297 2.138641 34 H 4.192142 4.780664 5.739541 0.972831 3.177806 35 H 2.819943 2.260194 6.218436 3.358736 4.119346 36 H 2.446383 7.133071 10.643734 6.093884 6.808701 37 H 4.402333 8.713744 11.484873 6.710131 7.449068 38 H 6.757835 10.799120 12.835426 8.115141 8.943736 39 H 7.134190 9.709100 9.886799 5.824063 7.376685 40 H 4.942436 7.306496 8.049435 3.607899 5.467852 41 H 6.583332 4.518100 2.592592 2.240835 3.715444 42 H 8.835162 4.509779 2.593413 5.980936 6.026968 43 H 7.283835 2.558304 4.510253 5.759162 5.375097 44 H 4.035579 2.320442 6.146578 3.364127 2.076780 45 H 3.483387 3.857051 6.738492 2.713812 2.045164 46 H 4.246925 4.674131 5.555396 2.578114 5.143174 47 H 3.524462 4.405957 6.617187 3.917553 5.946217 48 H 4.633558 3.519834 4.910482 3.299885 5.223744 6 7 8 9 10 6 N 0.000000 7 N 2.276471 0.000000 8 N 4.479790 6.454495 0.000000 9 N 9.254378 11.387445 7.635800 0.000000 10 C 1.325841 1.359100 5.772017 10.080466 0.000000 11 C 2.215179 1.321398 5.673340 11.416695 2.082475 12 C 2.433903 3.607977 3.353912 10.032244 3.468655 13 C 3.294250 4.371057 2.988527 10.054878 4.259869 14 C 4.616457 5.864968 2.479808 10.061867 5.710798 15 C 5.714933 6.861066 3.168832 10.371899 6.725730 16 C 4.731599 6.422175 1.306054 8.896617 5.992394 17 C 6.047064 8.038850 2.310650 7.762191 7.369882 18 C 5.277612 7.393852 1.378787 6.864415 6.592833 19 C 8.313572 10.497824 6.484090 1.168749 9.220559 20 C 5.679787 7.921373 2.458133 5.400679 6.924456 21 C 6.694239 8.956309 3.739787 4.835075 7.909170 22 C 7.413879 9.687715 4.881505 3.514144 8.531711 23 C 7.258693 9.497441 5.091162 2.593486 8.277344 24 C 6.331043 8.525261 4.240446 3.517154 7.337253 25 C 5.478065 7.691233 2.856713 4.839026 6.610846 26 C 3.993331 4.272622 4.449841 11.415243 4.579793 27 C 4.335142 4.315644 5.235528 11.638243 4.650498 28 C 5.399944 4.843753 6.586236 12.967890 5.463455 29 C 6.093746 5.308315 7.244165 14.027933 6.144395 30 C 5.856673 5.268952 6.703401 13.853555 6.090536 31 C 4.874659 4.769507 5.366754 12.610771 5.356875 32 H 2.099601 2.148040 6.403302 9.820444 1.081242 33 H 3.243801 2.150206 6.148610 12.344334 3.144430 34 H 3.178002 4.939766 2.019468 8.226931 4.297608 35 H 5.107869 6.109062 3.322743 10.952955 6.139120 36 H 6.908669 8.922276 3.353656 7.713804 8.219830 37 H 7.129976 9.344945 4.087349 5.639071 8.373318 38 H 8.298101 10.560635 5.844729 3.492172 9.395434 39 H 6.519154 8.603914 4.877143 3.498232 7.396237 40 H 4.951263 7.062429 2.495967 5.654501 6.051256 41 H 4.121505 4.383169 4.997859 10.861226 4.447996 42 H 7.030132 6.012897 8.320295 15.040985 6.951650 43 H 6.654690 5.950032 7.452613 14.745089 6.865430 44 H 3.265243 3.986549 4.031434 10.921490 4.127530 45 H 2.513381 4.205306 2.727973 9.155727 3.751676 46 H 5.595952 6.880079 2.986109 9.650985 6.593042 47 H 6.631267 7.865735 3.469301 10.541865 7.705183 48 H 6.043364 6.842898 4.176624 11.337382 6.901921 11 12 13 14 15 11 C 0.000000 12 C 2.530768 0.000000 13 C 3.343763 1.550054 0.000000 14 C 4.761802 2.543533 1.563008 0.000000 15 C 5.830779 3.905304 2.547041 1.528736 0.000000 16 C 5.429288 2.943630 2.519748 1.500066 2.483242 17 C 7.182065 4.727544 4.806303 3.907239 4.692652 18 C 6.673424 4.344212 4.277409 3.667534 4.353755 19 C 10.442164 8.946804 8.962880 8.923792 9.264801 20 C 7.410781 5.329202 5.299040 4.929535 5.478751 21 C 8.489080 6.434321 6.578281 6.151189 6.754055 22 C 9.373901 7.508316 7.645565 7.349269 7.871333 23 C 9.316471 7.658038 7.663518 7.549768 7.939701 24 C 8.344470 6.756754 6.599208 6.595905 6.891155 25 C 7.342766 5.543328 5.332350 5.231622 5.585794 26 C 3.215685 2.507537 1.520219 2.536171 3.005626 27 C 3.591001 3.564411 2.532414 3.632803 3.687048 28 C 4.219671 4.698420 3.805696 4.784235 4.701625 29 C 4.525831 5.057442 4.347399 5.136921 5.151030 30 C 4.228039 4.376267 3.844236 4.428930 4.685654 31 C 3.576813 3.100958 2.556492 3.123507 3.642873 32 H 3.125943 4.454394 5.186598 6.617655 7.573937 33 H 1.082302 2.865779 3.537890 4.819006 5.840580 34 H 4.313955 2.617737 1.926388 2.522988 3.099573 35 H 4.883513 2.758683 2.165627 1.094463 2.152095 36 H 8.090561 5.675165 5.860950 4.943396 5.699200 37 H 8.787640 6.632400 6.889083 6.320911 7.018617 38 H 10.260549 8.401099 8.623698 8.284547 8.842450 39 H 8.542227 7.182278 6.923884 7.070771 7.246135 40 H 6.701140 4.992322 4.573937 4.598747 4.834520 41 H 3.890144 3.804146 2.727525 3.877616 3.832076 42 H 5.347493 6.102258 5.430809 6.190114 6.123030 43 H 4.885361 5.057299 4.692043 5.101665 5.402320 44 H 2.752968 1.092820 2.188170 2.802366 4.220845 45 H 3.320780 1.092564 2.178062 2.751610 4.172023 46 H 6.005034 4.194309 2.768273 2.163306 1.092402 47 H 6.795089 4.709772 3.505180 2.173047 1.092514 48 H 5.793969 4.232264 2.806372 2.170623 1.093132 16 17 18 19 20 16 C 0.000000 17 C 2.431156 0.000000 18 C 2.227217 1.375112 0.000000 19 C 7.736925 6.607575 5.695673 0.000000 20 C 3.590522 2.532490 1.463798 4.231934 0.000000 21 C 4.723323 3.010743 2.498774 3.715437 1.403709 22 C 5.977968 4.391704 3.769369 2.451432 2.425826 23 C 6.328098 5.208116 4.270942 1.424738 2.807198 24 C 5.537344 4.950628 3.760871 2.452534 2.425378 25 C 4.153354 3.775275 2.485062 3.717970 1.402944 26 C 3.859408 6.228233 5.765127 10.349370 6.788175 27 C 4.890190 7.254647 6.597932 10.636144 7.436438 28 C 6.144569 8.542583 7.950218 11.984243 8.818721 29 C 6.581580 8.973457 8.572895 13.004487 9.589458 30 C 5.859683 8.172442 7.956402 12.780771 9.103806 31 C 4.509057 6.803758 6.593272 11.518840 7.761938 32 H 6.788127 7.994824 7.125644 9.053497 7.252079 33 H 5.685777 7.565254 7.196422 11.338566 8.082659 34 H 2.512344 4.272508 3.261804 7.162703 3.864645 35 H 2.112669 4.241225 4.322220 9.801084 5.691910 36 H 3.490536 1.080457 2.217391 6.599669 2.935731 37 H 4.832737 2.704137 2.724460 4.581804 2.162458 38 H 6.868887 5.049987 4.644410 2.671286 3.409888 39 H 6.178828 5.895613 4.631840 2.673737 3.409128 40 H 3.768942 4.054169 2.685752 4.593449 2.150891 41 H 4.923429 7.182105 6.345999 9.902906 7.001034 42 H 7.648069 10.041470 9.652247 14.032062 10.664225 43 H 6.495680 8.712380 8.641417 13.654243 9.861713 44 H 3.319696 5.014967 4.917202 9.818761 6.044603 45 H 2.547661 3.875470 3.482598 8.058750 4.415433 46 H 2.769785 4.828899 4.202494 8.581379 5.092358 47 H 2.705289 4.523697 4.410248 9.427443 5.582658 48 H 3.436765 5.722334 5.408767 10.246002 6.527041 21 22 23 24 25 21 C 0.000000 22 C 1.383445 0.000000 23 C 2.413344 1.404047 0.000000 24 C 2.786388 2.425141 1.402644 0.000000 25 C 2.413202 2.788005 2.414383 1.385028 0.000000 26 C 8.087428 9.136187 9.085560 7.952584 6.728222 27 C 8.793487 9.713784 9.467851 8.222941 7.120855 28 C 10.175563 11.099997 10.836493 9.574285 8.493668 29 C 10.906456 11.929456 11.794822 10.590752 9.430583 30 C 10.354411 11.473498 11.499505 10.390645 9.145389 31 C 8.991158 10.130654 10.211848 9.151053 7.875992 32 H 8.159897 8.620160 8.249295 7.345701 6.808128 33 H 9.177587 10.149588 10.161314 9.184508 8.103035 34 H 5.224960 6.106294 5.920272 4.760563 3.569990 35 H 6.803379 8.073336 8.403727 7.536734 6.159149 36 H 2.896372 4.224205 5.272653 5.298319 4.308062 37 H 1.085898 2.132430 3.392074 3.872180 3.402196 38 H 2.147350 1.084867 2.157407 3.407004 3.872846 39 H 3.871292 3.407310 2.156226 1.084919 2.148018 40 H 3.395043 3.872549 3.398274 2.143557 1.084570 41 H 8.377505 9.184189 8.805324 7.506226 6.504435 42 H 11.986339 13.000359 12.840269 11.617688 10.477790 43 H 11.062312 12.233085 12.344828 11.285318 10.008757 44 H 7.059925 8.215901 8.499392 7.678951 6.429909 45 H 5.432817 6.515679 6.755202 5.967852 4.765350 46 H 6.430409 7.419198 7.319318 6.178984 4.955146 47 H 6.749059 7.905643 8.089897 7.150712 5.849635 48 H 7.821030 8.925378 8.942738 7.839916 6.560505 26 27 28 29 30 26 C 0.000000 27 C 1.395704 0.000000 28 C 2.409148 1.386848 0.000000 29 C 2.827717 2.431084 1.386969 0.000000 30 C 2.445863 2.789021 2.383841 1.390847 0.000000 31 C 1.396160 2.381041 2.723227 2.394846 1.385356 32 H 5.549708 5.478296 6.258914 7.030834 7.087271 33 H 3.046038 3.523403 3.891022 3.875698 3.435768 34 H 3.193185 3.607546 4.993915 5.877154 5.635031 35 H 2.744568 4.028749 4.984515 5.037029 4.080201 36 H 7.275387 8.326454 9.607626 10.003332 9.154157 37 H 8.400444 9.243068 10.607385 11.223057 10.548706 38 H 10.127665 10.750070 12.136916 12.935264 12.432765 39 H 8.167255 8.254927 9.558661 10.670512 10.610940 40 H 5.879636 6.156499 7.513336 8.504601 8.312982 41 H 2.147836 1.082553 2.148534 3.406459 3.871443 42 H 3.911257 3.406204 2.147529 1.083781 2.164788 43 H 3.412492 3.872579 3.381934 2.164938 1.084125 44 H 2.751176 3.992815 4.926635 4.981557 4.051662 45 H 3.456944 4.467416 5.688233 6.116870 5.425221 46 H 3.343236 3.698354 4.806484 5.518916 5.287434 47 H 4.010517 4.743228 5.675796 6.006886 5.446186 48 H 2.665786 3.192462 3.960461 4.295957 3.914004 31 32 33 34 35 31 C 0.000000 32 H 6.394374 0.000000 33 H 2.984587 4.159130 0.000000 34 H 4.433169 4.927648 4.893008 0.000000 35 H 2.805472 7.121641 4.730510 3.524209 0.000000 36 H 7.789464 8.799671 8.476531 5.312143 5.181890 37 H 9.167523 8.696819 9.402691 5.777373 6.820680 38 H 11.076058 9.451618 11.034479 7.144938 8.946965 39 H 9.443917 7.300599 9.418343 5.011856 8.073911 40 H 7.098033 6.302650 7.437146 2.717199 5.609386 41 H 3.369600 5.129058 4.100931 3.167440 4.517116 42 H 3.389324 7.789068 4.635371 6.930677 6.045263 43 H 2.135836 7.881723 3.956012 6.555894 4.551055 44 H 2.815299 5.162839 2.720170 3.608234 2.569593 45 H 4.107632 4.598623 3.812207 2.498090 3.082252 46 H 4.284119 7.331317 6.175034 2.663018 3.059686 47 H 4.446792 8.552538 6.767875 3.928528 2.518104 48 H 3.106258 7.788962 5.647282 3.747983 2.476237 36 37 38 39 40 36 H 0.000000 37 H 2.230263 0.000000 38 H 4.671992 2.458509 0.000000 39 H 6.321572 4.957058 4.301495 0.000000 40 H 4.793119 4.298458 4.957401 2.474858 0.000000 41 H 8.258289 8.938108 10.242881 7.433169 5.490316 42 H 11.066717 12.306147 14.010564 11.659093 9.534113 43 H 9.640913 11.171284 13.159248 11.560393 9.222631 44 H 5.888829 7.109129 9.050773 8.173262 5.943536 45 H 4.773056 5.600570 7.372898 6.500138 4.381912 46 H 5.849519 6.852078 8.435556 6.420885 4.104020 47 H 5.425846 6.911535 8.819455 7.589180 5.228505 48 H 6.725719 8.089882 9.908539 8.116877 5.738145 41 42 43 44 45 41 H 0.000000 42 H 4.290213 0.000000 43 H 4.955074 2.524849 0.000000 44 H 4.475827 5.978960 4.527985 0.000000 45 H 4.536448 7.172358 6.079117 1.773644 0.000000 46 H 3.530357 6.484098 6.124290 4.747668 4.368949 47 H 4.908547 6.930333 6.031225 4.909454 4.838812 48 H 3.536843 5.201846 4.622720 4.431223 4.737899 46 47 48 46 H 0.000000 47 H 1.774101 0.000000 48 H 1.771075 1.770719 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): 0.2371683 0.0718741 0.0647663 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 3123.8009940458 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 : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-22563.chk" B after Tr= -0.001814 0.000622 -0.000479 Rot= 1.000000 -0.000015 -0.000023 0.000044 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 924. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1275 220. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 924. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3124 1510. Error on total polarization charges = 0.00496 SCF Done: E(RM06L) = -1795.27804765 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000034751 -0.000023836 0.000009972 2 9 0.000026552 -0.000015019 -0.000010737 3 9 0.000036304 -0.000010544 -0.000016804 4 8 0.000010650 -0.000027463 0.000031587 5 7 0.000058463 0.000083612 -0.000041925 6 7 -0.000012094 -0.000037085 0.000046998 7 7 0.000022248 0.000046906 -0.000026854 8 7 0.000025387 -0.000027462 -0.000013073 9 7 0.000023425 -0.000030584 0.000032746 10 6 -0.000053769 -0.000025686 -0.000002118 11 6 -0.000000983 -0.000021031 -0.000020609 12 6 -0.000041371 -0.000026991 0.000023124 13 6 0.000025299 0.000026259 -0.000035649 14 6 -0.000099545 -0.000042445 -0.000018523 15 6 0.000039334 0.000018026 -0.000002973 16 6 0.000045975 0.000049382 -0.000002873 17 6 -0.000000056 0.000039846 -0.000000723 18 6 -0.000003853 -0.000008659 -0.000018469 19 6 -0.000032521 0.000056586 -0.000061947 20 6 -0.000011762 -0.000003775 0.000000243 21 6 -0.000028705 0.000015489 0.000011789 22 6 0.000005436 -0.000018052 0.000050517 23 6 -0.000011956 -0.000010980 0.000009861 24 6 0.000056227 -0.000020324 -0.000013539 25 6 0.000017165 -0.000000083 -0.000009526 26 6 -0.000017616 0.000023655 0.000025443 27 6 -0.000002248 0.000019870 -0.000013216 28 6 -0.000016203 0.000006197 0.000029675 29 6 -0.000029880 0.000004998 0.000009194 30 6 0.000002576 0.000009080 -0.000022838 31 6 -0.000008179 -0.000005219 0.000033602 32 1 -0.000013947 -0.000002154 -0.000003271 33 1 -0.000000869 -0.000001102 0.000023581 34 1 0.000009826 -0.000004444 0.000009768 35 1 -0.000000602 -0.000027139 0.000008214 36 1 0.000000748 0.000000562 -0.000008438 37 1 0.000016198 -0.000012348 -0.000003695 38 1 -0.000005069 0.000002019 -0.000012692 39 1 -0.000008417 0.000003484 -0.000004306 40 1 0.000000885 -0.000001075 0.000004291 41 1 0.000007446 -0.000009368 -0.000007733 42 1 -0.000002685 0.000005418 -0.000002584 43 1 0.000008238 -0.000000412 -0.000000749 44 1 0.000013489 -0.000016582 0.000023532 45 1 -0.000006374 0.000008778 -0.000011424 46 1 -0.000007091 -0.000011215 -0.000002652 47 1 0.000002322 0.000013343 -0.000001722 48 1 -0.000003647 0.000007567 0.000007524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099545 RMS 0.000024734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062097 RMS 0.000015231 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= -6.11D-07 DEPred=-6.49D-07 R= 9.42D-01 Trust test= 9.42D-01 RLast= 7.00D-03 DXMaxT set to 3.16D-01 ITU= 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00158 0.00298 0.00387 0.00761 0.00946 Eigenvalues --- 0.01096 0.01187 0.01266 0.01552 0.01612 Eigenvalues --- 0.01719 0.01765 0.01805 0.01909 0.02046 Eigenvalues --- 0.02049 0.02113 0.02129 0.02133 0.02155 Eigenvalues --- 0.02174 0.02175 0.02181 0.02204 0.02209 Eigenvalues --- 0.02217 0.02230 0.02236 0.02245 0.02254 Eigenvalues --- 0.02259 0.02313 0.02402 0.02471 0.02492 Eigenvalues --- 0.02657 0.03231 0.04414 0.04596 0.04982 Eigenvalues --- 0.05369 0.05504 0.05599 0.05652 0.05885 Eigenvalues --- 0.07081 0.08103 0.08267 0.09537 0.12678 Eigenvalues --- 0.15716 0.15941 0.15991 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16008 0.16016 0.16065 0.16362 0.17187 Eigenvalues --- 0.18777 0.19187 0.20754 0.22046 0.22135 Eigenvalues --- 0.22434 0.22944 0.23347 0.23532 0.23744 Eigenvalues --- 0.23977 0.24482 0.24616 0.24895 0.24989 Eigenvalues --- 0.24997 0.25004 0.25203 0.25526 0.26072 Eigenvalues --- 0.26399 0.28550 0.29474 0.29596 0.30051 Eigenvalues --- 0.30910 0.33507 0.34223 0.34362 0.34485 Eigenvalues --- 0.34551 0.34611 0.34786 0.34963 0.35271 Eigenvalues --- 0.35395 0.35432 0.35478 0.35495 0.35531 Eigenvalues --- 0.35682 0.35724 0.35935 0.36273 0.37499 Eigenvalues --- 0.38682 0.39144 0.41461 0.41723 0.42267 Eigenvalues --- 0.42990 0.43137 0.44650 0.45187 0.45560 Eigenvalues --- 0.46537 0.46690 0.46753 0.47008 0.47181 Eigenvalues --- 0.47660 0.47987 0.48705 0.49841 0.51523 Eigenvalues --- 0.52578 0.52871 0.53545 0.55435 0.58469 Eigenvalues --- 0.63079 0.65681 1.22455 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-5.10403234D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.28120 0.03989 -0.07891 -0.26985 -0.05195 RFO-DIIS coefs: 0.04519 0.01533 0.02558 -0.00650 Iteration 1 RMS(Cart)= 0.00185318 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29791 0.00002 0.00001 0.00002 0.00003 3.29794 R2 3.23774 -0.00001 -0.00003 -0.00001 -0.00004 3.23770 R3 2.57124 -0.00003 0.00003 -0.00004 -0.00001 2.57122 R4 2.54152 0.00004 -0.00009 0.00007 -0.00001 2.54151 R5 2.65908 0.00004 -0.00010 0.00010 -0.00000 2.65908 R6 1.83838 0.00001 -0.00005 0.00003 -0.00002 1.83836 R7 2.56784 -0.00002 0.00005 -0.00011 -0.00005 2.56779 R8 2.55269 -0.00001 -0.00000 0.00004 0.00004 2.55273 R9 2.73041 0.00003 0.00000 0.00004 0.00005 2.73046 R10 2.50548 -0.00001 0.00002 -0.00003 -0.00001 2.50547 R11 2.56833 0.00003 -0.00001 0.00005 0.00004 2.56837 R12 2.49708 -0.00000 0.00008 -0.00009 -0.00001 2.49707 R13 2.46808 0.00002 0.00002 0.00002 0.00004 2.46812 R14 2.60553 0.00000 0.00003 -0.00002 0.00001 2.60554 R15 2.20862 0.00005 0.00000 0.00003 0.00003 2.20864 R16 2.04325 -0.00001 0.00003 -0.00006 -0.00003 2.04323 R17 2.04525 -0.00002 -0.00001 -0.00003 -0.00004 2.04521 R18 2.92918 0.00000 0.00017 -0.00008 0.00009 2.92927 R19 2.06513 -0.00003 -0.00004 -0.00003 -0.00007 2.06506 R20 2.06465 -0.00001 -0.00001 -0.00001 -0.00003 2.06462 R21 2.95366 0.00003 0.00018 -0.00001 0.00017 2.95383 R22 2.87280 -0.00001 0.00012 -0.00009 0.00004 2.87283 R23 2.88889 -0.00002 -0.00000 -0.00006 -0.00007 2.88882 R24 2.83471 -0.00003 0.00008 -0.00013 -0.00005 2.83466 R25 2.06824 -0.00002 -0.00005 -0.00001 -0.00006 2.06818 R26 2.06434 -0.00000 -0.00000 -0.00000 -0.00000 2.06434 R27 2.06455 -0.00001 -0.00005 0.00000 -0.00005 2.06451 R28 2.06572 -0.00001 0.00003 -0.00003 0.00000 2.06572 R29 2.59859 0.00002 -0.00000 0.00003 0.00003 2.59862 R30 2.04177 -0.00001 0.00002 -0.00003 -0.00001 2.04176 R31 2.76618 0.00002 -0.00002 0.00006 0.00003 2.76621 R32 2.69236 -0.00004 -0.00008 -0.00003 -0.00010 2.69226 R33 2.65262 0.00002 0.00007 0.00001 0.00007 2.65270 R34 2.65118 0.00003 0.00011 -0.00000 0.00011 2.65128 R35 2.61433 0.00001 -0.00008 0.00006 -0.00002 2.61431 R36 2.05205 -0.00002 -0.00001 -0.00003 -0.00004 2.05201 R37 2.65326 0.00001 0.00009 -0.00002 0.00007 2.65333 R38 2.05010 -0.00001 0.00002 -0.00003 -0.00001 2.05009 R39 2.65061 0.00002 0.00005 -0.00000 0.00005 2.65066 R40 2.61732 0.00001 -0.00008 0.00005 -0.00003 2.61730 R41 2.05020 -0.00001 0.00003 -0.00003 0.00000 2.05020 R42 2.04954 -0.00000 -0.00000 -0.00001 -0.00001 2.04953 R43 2.63750 0.00001 0.00002 0.00000 0.00003 2.63752 R44 2.63836 -0.00002 0.00001 -0.00004 -0.00003 2.63833 R45 2.62076 -0.00001 0.00005 -0.00003 0.00001 2.62078 R46 2.04573 0.00001 0.00000 0.00002 0.00002 2.04575 R47 2.62099 0.00002 0.00004 0.00001 0.00005 2.62104 R48 2.62832 -0.00002 -0.00003 -0.00001 -0.00005 2.62827 R49 2.04805 0.00000 0.00001 0.00000 0.00001 2.04806 R50 2.61794 0.00002 -0.00001 0.00003 0.00002 2.61796 R51 2.04870 -0.00001 -0.00001 -0.00001 -0.00002 2.04868 A1 1.55898 -0.00001 0.00012 -0.00012 0.00000 1.55898 A2 1.86144 0.00002 -0.00010 0.00019 0.00009 1.86153 A3 1.91414 0.00004 -0.00020 0.00026 0.00006 1.91420 A4 2.10218 -0.00006 0.00023 -0.00030 -0.00007 2.10211 A5 2.26334 0.00002 0.00002 0.00002 0.00004 2.26338 A6 1.77486 -0.00004 0.00041 -0.00046 -0.00004 1.77482 A7 1.77929 -0.00004 0.00033 -0.00034 -0.00002 1.77927 A8 1.95612 -0.00002 -0.00004 -0.00005 -0.00008 1.95603 A9 2.02380 0.00005 -0.00046 0.00050 0.00004 2.02384 A10 2.11377 -0.00003 0.00023 -0.00027 -0.00004 2.11372 A11 2.14559 -0.00002 0.00023 -0.00023 0.00001 2.14560 A12 1.93261 -0.00000 -0.00007 0.00004 -0.00003 1.93258 A13 2.14071 -0.00001 -0.00009 0.00002 -0.00007 2.14064 A14 2.20982 0.00001 0.00017 -0.00006 0.00010 2.20992 A15 1.95759 -0.00004 -0.00003 -0.00004 -0.00007 1.95753 A16 1.90340 0.00001 0.00006 0.00000 0.00006 1.90347 A17 1.86031 0.00001 0.00013 -0.00002 0.00011 1.86042 A18 1.93007 0.00002 -0.00007 0.00011 0.00004 1.93011 A19 1.91645 0.00001 0.00006 -0.00005 0.00002 1.91647 A20 1.89375 -0.00001 -0.00015 -0.00001 -0.00016 1.89359 A21 1.91689 0.00000 0.00012 -0.00011 0.00000 1.91689 A22 1.92775 -0.00002 -0.00001 -0.00006 -0.00007 1.92767 A23 1.86310 0.00002 -0.00005 0.00020 0.00015 1.86325 A24 1.91255 0.00001 0.00009 -0.00010 -0.00001 1.91253 A25 1.91132 -0.00002 -0.00009 0.00000 -0.00009 1.91123 A26 1.93170 0.00001 -0.00005 0.00008 0.00003 1.93173 A27 1.93615 0.00000 -0.00008 -0.00000 -0.00008 1.93607 A28 1.93172 -0.00006 0.00007 -0.00048 -0.00041 1.93130 A29 1.88245 0.00003 -0.00005 0.00021 0.00015 1.88261 A30 1.92233 0.00005 0.00018 0.00012 0.00030 1.92262 A31 1.90468 -0.00002 -0.00006 0.00008 0.00003 1.90471 A32 1.88517 0.00000 -0.00007 0.00009 0.00002 1.88519 A33 1.92215 0.00002 -0.00009 0.00018 0.00009 1.92224 A34 1.93553 -0.00002 -0.00003 -0.00008 -0.00011 1.93543 A35 1.93152 -0.00001 0.00009 -0.00012 -0.00002 1.93149 A36 1.89506 -0.00000 0.00001 -0.00001 0.00001 1.89507 A37 1.88954 0.00000 0.00001 0.00005 0.00006 1.88960 A38 1.88884 0.00001 0.00000 -0.00002 -0.00002 1.88883 A39 1.98603 0.00002 -0.00007 0.00011 0.00004 1.98607 A40 2.13218 -0.00001 0.00014 -0.00003 0.00011 2.13229 A41 2.16494 -0.00001 -0.00007 -0.00008 -0.00015 2.16479 A42 1.93256 0.00002 -0.00014 0.00012 -0.00002 1.93254 A43 2.10399 -0.00001 0.00004 -0.00008 -0.00005 2.10395 A44 2.24649 -0.00000 0.00010 -0.00004 0.00006 2.24655 A45 1.99106 0.00000 0.00013 -0.00007 0.00006 1.99112 A46 2.08879 0.00000 -0.00008 0.00004 -0.00004 2.08876 A47 2.20329 -0.00000 -0.00006 0.00003 -0.00002 2.20327 A48 2.11589 0.00000 -0.00003 0.00003 0.00000 2.11589 A49 2.09748 -0.00000 -0.00004 0.00000 -0.00004 2.09744 A50 2.06981 0.00000 0.00007 -0.00003 0.00003 2.06985 A51 2.11183 -0.00000 -0.00004 0.00002 -0.00002 2.11182 A52 2.09529 0.00001 0.00009 -0.00001 0.00008 2.09537 A53 2.07600 -0.00000 -0.00005 -0.00001 -0.00006 2.07594 A54 2.09337 -0.00001 -0.00004 -0.00002 -0.00006 2.09331 A55 2.10187 -0.00000 -0.00004 0.00000 -0.00004 2.10184 A56 2.08793 0.00002 0.00008 0.00001 0.00009 2.08803 A57 2.09667 -0.00001 -0.00005 -0.00001 -0.00006 2.09662 A58 2.09996 -0.00002 -0.00005 -0.00002 -0.00006 2.09990 A59 2.08655 0.00003 0.00010 0.00002 0.00012 2.08667 A60 2.09464 -0.00002 -0.00006 -0.00003 -0.00009 2.09456 A61 2.08799 0.00002 0.00008 0.00001 0.00010 2.08809 A62 2.10055 0.00000 -0.00003 0.00001 -0.00001 2.10054 A63 2.11015 0.00001 -0.00002 0.00003 0.00001 2.11016 A64 2.07936 -0.00000 0.00006 -0.00004 0.00001 2.07937 A65 2.09366 -0.00000 -0.00003 0.00001 -0.00002 2.09364 A66 2.10320 0.00003 0.00004 0.00004 0.00009 2.10329 A67 2.13650 -0.00002 0.00001 -0.00006 -0.00005 2.13645 A68 2.04284 -0.00001 -0.00005 0.00001 -0.00004 2.04280 A69 2.09351 0.00000 0.00004 -0.00001 0.00003 2.09354 A70 2.08767 0.00001 -0.00006 0.00006 0.00000 2.08767 A71 2.10195 -0.00001 0.00002 -0.00005 -0.00004 2.10191 A72 2.07152 -0.00001 0.00004 -0.00004 0.00001 2.07153 A73 2.07483 0.00001 0.00002 0.00002 0.00004 2.07487 A74 2.13684 -0.00000 -0.00006 0.00001 -0.00005 2.13679 A75 2.06339 0.00000 0.00004 -0.00001 0.00003 2.06342 A76 2.09841 0.00000 -0.00005 0.00002 -0.00002 2.09839 A77 2.12138 -0.00000 0.00001 -0.00002 -0.00001 2.12137 A78 2.08091 -0.00000 -0.00002 -0.00001 -0.00002 2.08088 A79 2.12115 -0.00000 0.00002 -0.00002 -0.00001 2.12114 A80 2.08113 0.00001 -0.00000 0.00003 0.00003 2.08116 A81 2.08192 -0.00002 -0.00000 -0.00004 -0.00004 2.08188 A82 2.05228 0.00001 -0.00004 0.00004 -0.00000 2.05228 A83 2.14889 0.00001 0.00004 -0.00000 0.00004 2.14893 A84 3.14017 -0.00002 0.00010 -0.00040 -0.00029 3.13988 A85 3.14302 0.00002 0.00004 0.00084 0.00088 3.14390 D1 -0.00095 0.00002 0.00014 0.00044 0.00058 -0.00036 D2 3.13242 0.00002 0.00055 0.00059 0.00114 3.13356 D3 0.00508 -0.00002 -0.00014 -0.00049 -0.00063 0.00445 D4 -3.11998 -0.00001 0.00002 -0.00017 -0.00016 -3.12014 D5 1.18053 0.00000 0.00050 -0.00002 0.00047 1.18101 D6 -0.93093 0.00000 0.00032 0.00022 0.00054 -0.93039 D7 -3.03203 -0.00001 0.00042 0.00003 0.00046 -3.03157 D8 0.01001 -0.00000 -0.00026 0.00017 -0.00009 0.00991 D9 3.06990 -0.00000 0.00025 -0.00004 0.00021 3.07011 D10 -0.01242 -0.00000 0.00025 -0.00021 0.00004 -0.01238 D11 3.13884 0.00001 -0.00006 0.00014 0.00008 3.13892 D12 -3.06247 0.00001 -0.00034 0.00005 -0.00029 -3.06276 D13 0.08879 0.00001 -0.00065 0.00040 -0.00025 0.08853 D14 -1.57990 -0.00000 -0.00007 0.00018 0.00012 -1.57978 D15 2.55925 -0.00000 -0.00000 0.00007 0.00007 2.55931 D16 0.51804 0.00000 0.00008 0.00009 0.00017 0.51821 D17 1.46168 -0.00000 0.00056 -0.00007 0.00049 1.46217 D18 -0.68236 -0.00001 0.00062 -0.00018 0.00044 -0.68192 D19 -2.72357 -0.00000 0.00070 -0.00016 0.00054 -2.72303 D20 -0.00486 0.00000 0.00021 -0.00009 0.00012 -0.00475 D21 3.12899 0.00000 0.00003 0.00004 0.00007 3.12906 D22 -0.00219 -0.00000 -0.00007 -0.00002 -0.00009 -0.00228 D23 -3.13589 -0.00000 0.00011 -0.00015 -0.00004 -3.13593 D24 0.00863 0.00000 -0.00011 0.00013 0.00002 0.00865 D25 3.14009 -0.00000 0.00022 -0.00023 -0.00002 3.14007 D26 -0.00350 -0.00001 -0.00010 -0.00026 -0.00036 -0.00386 D27 -3.13669 -0.00001 -0.00052 -0.00041 -0.00093 -3.13761 D28 0.00761 -0.00000 -0.00001 -0.00014 -0.00014 0.00747 D29 3.13965 0.00000 -0.00006 0.00012 0.00007 3.13972 D30 0.94772 0.00001 0.00140 -0.00004 0.00136 0.94908 D31 3.06831 -0.00000 0.00152 -0.00025 0.00126 3.06958 D32 -1.09293 0.00000 0.00145 -0.00022 0.00123 -1.09170 D33 3.07662 0.00001 0.00141 0.00001 0.00142 3.07805 D34 -1.08597 -0.00000 0.00153 -0.00020 0.00133 -1.08464 D35 1.03597 0.00000 0.00146 -0.00016 0.00130 1.03727 D36 -1.11726 0.00001 0.00122 0.00004 0.00126 -1.11601 D37 1.00333 -0.00000 0.00134 -0.00018 0.00116 1.00449 D38 3.12527 0.00000 0.00127 -0.00014 0.00113 3.12639 D39 -1.01185 -0.00002 0.00041 -0.00002 0.00039 -1.01146 D40 1.12753 0.00000 0.00063 -0.00020 0.00043 1.12796 D41 -3.09688 -0.00001 0.00056 -0.00025 0.00031 -3.09657 D42 -3.12590 -0.00001 0.00022 0.00023 0.00044 -3.12545 D43 -0.98651 0.00001 0.00044 0.00004 0.00048 -0.98603 D44 1.07226 -0.00001 0.00036 -0.00000 0.00036 1.07263 D45 1.04765 0.00000 0.00031 0.00024 0.00055 1.04819 D46 -3.09615 0.00002 0.00053 0.00005 0.00058 -3.09557 D47 -1.03738 0.00001 0.00045 0.00001 0.00046 -1.03692 D48 -0.03655 0.00000 0.00014 0.00004 0.00018 -0.03637 D49 -3.13842 0.00000 -0.00007 0.00016 0.00008 -3.13834 D50 2.03770 0.00000 0.00020 0.00002 0.00022 2.03792 D51 -1.06416 0.00000 -0.00001 0.00014 0.00012 -1.06404 D52 -2.13511 0.00000 0.00021 -0.00005 0.00016 -2.13495 D53 1.04621 0.00000 0.00000 0.00006 0.00007 1.04627 D54 1.01231 -0.00002 0.00006 0.00020 0.00026 1.01257 D55 3.11041 -0.00001 0.00000 0.00026 0.00026 3.11067 D56 -1.07632 -0.00003 0.00005 0.00010 0.00015 -1.07617 D57 -1.13251 0.00003 -0.00010 0.00073 0.00064 -1.13187 D58 0.96558 0.00003 -0.00016 0.00079 0.00063 0.96622 D59 3.06205 0.00002 -0.00011 0.00063 0.00052 3.06257 D60 3.08397 0.00000 -0.00009 0.00050 0.00042 3.08439 D61 -1.10112 0.00001 -0.00015 0.00056 0.00042 -1.10070 D62 0.99534 -0.00000 -0.00010 0.00041 0.00031 0.99565 D63 2.31560 -0.00000 -0.00241 -0.00007 -0.00248 2.31312 D64 -0.83507 -0.00000 -0.00197 0.00010 -0.00187 -0.83694 D65 -1.82016 -0.00001 -0.00234 -0.00032 -0.00266 -1.82282 D66 1.31235 -0.00001 -0.00190 -0.00015 -0.00205 1.31030 D67 0.25849 -0.00000 -0.00235 -0.00010 -0.00244 0.25605 D68 -2.89219 -0.00000 -0.00190 0.00007 -0.00183 -2.89402 D69 -0.00821 0.00002 0.00011 0.00046 0.00058 -0.00764 D70 -3.13952 0.00001 0.00017 0.00018 0.00035 -3.13916 D71 3.11513 0.00000 -0.00006 0.00011 0.00005 3.11518 D72 -0.01617 -0.00000 -0.00000 -0.00017 -0.00017 -0.01635 D73 3.00450 -0.00000 0.00100 -0.00018 0.00083 3.00533 D74 -0.13983 0.00000 0.00096 -0.00008 0.00088 -0.13895 D75 -0.14791 0.00000 0.00095 0.00012 0.00107 -0.14684 D76 2.99095 0.00001 0.00090 0.00022 0.00112 2.99207 D77 3.13334 0.00000 0.00000 0.00007 0.00008 3.13342 D78 -0.02014 0.00000 0.00010 0.00010 0.00020 -0.01994 D79 -0.00556 -0.00000 0.00005 -0.00003 0.00003 -0.00553 D80 3.12414 0.00000 0.00015 -0.00000 0.00015 3.12429 D81 -3.13474 -0.00000 -0.00000 -0.00008 -0.00008 -3.13482 D82 0.00057 -0.00000 -0.00005 -0.00005 -0.00010 0.00047 D83 0.00419 0.00000 -0.00005 0.00002 -0.00003 0.00416 D84 3.13950 0.00000 -0.00009 0.00004 -0.00005 3.13945 D85 0.00278 0.00000 -0.00003 0.00004 0.00001 0.00279 D86 3.13904 0.00000 0.00005 -0.00001 0.00004 3.13908 D87 -3.12705 -0.00000 -0.00013 0.00002 -0.00011 -3.12716 D88 0.00920 -0.00000 -0.00004 -0.00003 -0.00008 0.00913 D89 -3.14140 -0.00000 0.00006 -0.00012 -0.00006 -3.14145 D90 0.00145 -0.00000 0.00000 -0.00005 -0.00005 0.00140 D91 0.00549 -0.00000 -0.00002 -0.00007 -0.00009 0.00540 D92 -3.13485 -0.00000 -0.00008 -0.00000 -0.00008 -3.13493 D93 3.14005 0.00000 -0.00006 0.00011 0.00005 3.14010 D94 0.00000 0.00000 -0.00003 0.00008 0.00005 0.00005 D95 -0.00280 0.00000 -0.00000 0.00005 0.00005 -0.00275 D96 3.14034 0.00000 0.00003 0.00001 0.00004 3.14039 D97 -0.00006 -0.00000 0.00003 -0.00003 -0.00001 -0.00007 D98 -3.13533 -0.00000 0.00007 -0.00006 0.00001 -3.13531 D99 3.13997 -0.00000 -0.00000 0.00000 -0.00000 3.13997 D100 0.00471 -0.00000 0.00004 -0.00002 0.00002 0.00472 D101 -3.10393 0.00000 -0.00007 0.00005 -0.00002 -3.10395 D102 0.02605 0.00000 -0.00008 0.00017 0.00009 0.02614 D103 0.00001 -0.00000 0.00013 -0.00005 0.00008 0.00008 D104 3.12998 0.00000 0.00012 0.00006 0.00018 3.13017 D105 -0.02367 -0.00000 0.00014 -0.00005 0.00009 -0.02359 D106 3.10272 -0.00000 -0.00002 -0.00001 -0.00003 3.10268 D107 -3.12684 -0.00000 -0.00007 0.00006 -0.00001 -3.12685 D108 -0.00045 0.00000 -0.00023 0.00010 -0.00013 -0.00058 D109 3.14072 0.00000 -0.00007 0.00009 0.00001 3.14074 D110 0.00073 -0.00000 0.00006 -0.00006 -0.00000 0.00073 D111 0.01084 -0.00000 -0.00007 -0.00003 -0.00010 0.01075 D112 -3.12915 -0.00000 0.00007 -0.00017 -0.00011 -3.12926 D113 -3.14100 -0.00000 -0.00002 -0.00001 -0.00004 -3.14104 D114 -0.00100 -0.00000 0.00008 -0.00011 -0.00003 -0.00104 D115 -0.00101 0.00000 -0.00016 0.00013 -0.00003 -0.00103 D116 3.13899 0.00000 -0.00006 0.00003 -0.00002 3.13897 D117 0.00055 -0.00000 0.00006 -0.00009 -0.00003 0.00052 D118 3.14003 -0.00000 0.00010 -0.00012 -0.00002 3.14000 D119 -3.13942 -0.00000 -0.00004 0.00001 -0.00003 -3.13945 D120 0.00005 -0.00000 -0.00001 -0.00002 -0.00003 0.00003 D121 3.12680 0.00000 -0.00002 0.00001 -0.00001 3.12679 D122 0.00017 0.00000 0.00013 -0.00003 0.00011 0.00028 D123 -0.01273 0.00000 -0.00006 0.00004 -0.00001 -0.01274 D124 -3.13936 0.00000 0.00010 0.00001 0.00011 -3.13925 Item Value Threshold Converged? Maximum Force 0.000062 0.000002 NO RMS Force 0.000015 0.000001 NO Maximum Displacement 0.010744 0.000006 NO RMS Displacement 0.001853 0.000004 NO Predicted change in Energy=-2.364696D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.940884 8.024033 6.698660 2 9 0 -2.030183 10.799198 2.880187 3 9 0 2.338551 9.530099 -0.081468 4 8 0 1.112583 8.394374 4.405116 5 7 0 1.140589 11.165973 5.048717 6 7 0 2.193698 10.891353 5.862303 7 7 0 2.720606 12.545904 4.390116 8 7 0 -0.473136 7.345462 6.497516 9 7 0 3.687246 4.181233 12.063741 10 6 0 3.103883 11.749179 5.422366 11 6 0 1.479922 12.142843 4.179602 12 6 0 -0.069498 10.380315 5.127176 13 6 0 -0.040542 9.164521 4.166015 14 6 0 -1.326763 8.301145 4.374564 15 6 0 -1.318997 7.079115 3.456137 16 6 0 -1.448868 7.870930 5.806389 17 6 0 -2.170771 7.334666 8.065102 18 6 0 -0.857658 7.037346 7.785256 19 6 0 2.915337 4.671276 11.335713 20 6 0 0.108661 6.436313 8.705985 21 6 0 -0.194334 6.258474 10.065055 22 6 0 0.718958 5.681111 10.929022 23 6 0 1.971822 5.266480 10.449579 24 6 0 2.287358 5.443804 9.094414 25 6 0 1.364661 6.021536 8.238189 26 6 0 0.049894 9.654853 2.729868 27 6 0 1.163111 9.349043 1.945485 28 6 0 1.254288 9.839708 0.651537 29 6 0 0.270266 10.638259 0.087824 30 6 0 -0.844802 10.950528 0.858212 31 6 0 -0.933594 10.458600 2.150250 32 1 0 4.084702 11.803558 5.874130 33 1 0 0.795493 12.523362 3.432546 34 1 0 1.005590 7.998552 5.287303 35 1 0 -2.192853 8.925368 4.133700 36 1 0 -2.719886 7.172711 8.981410 37 1 0 -1.153199 6.585591 10.455818 38 1 0 0.475958 5.550248 11.978188 39 1 0 3.255477 5.124935 8.722772 40 1 0 1.607309 6.152906 7.189313 41 1 0 1.955938 8.737584 2.357170 42 1 0 0.379322 11.004395 -0.926399 43 1 0 -1.645067 11.571468 0.471798 44 1 0 -0.926539 11.022252 4.909070 45 1 0 -0.150071 10.033737 6.160161 46 1 0 -0.429015 6.473859 3.643057 47 1 0 -2.202946 6.459590 3.624526 48 1 0 -1.310973 7.385217 2.406768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.807458 0.000000 3 F 8.724151 5.428430 0.000000 4 O 4.672055 4.240939 4.787724 0.000000 5 N 5.408560 3.858864 5.516339 2.845482 0.000000 6 N 5.940114 5.171332 6.099378 3.086602 1.358815 7 N 7.604549 5.282127 5.407042 4.452096 2.198731 8 N 2.567236 5.238107 7.480726 2.827165 4.393112 9 N 9.353251 12.681645 13.339244 9.112299 10.221674 10 C 7.214211 5.807216 5.983497 4.031722 2.081890 11 C 6.546279 3.976769 5.071527 3.773170 1.350845 12 C 4.033173 3.011429 5.800995 2.421290 1.444896 13 C 4.015842 2.878227 4.882094 1.407122 2.485969 14 C 2.843168 2.994700 5.899244 2.441319 3.840514 15 C 3.746644 3.830995 5.647976 2.922849 5.028745 16 C 1.745193 4.180351 7.194737 2.966242 4.258716 17 C 1.713319 6.237474 9.566635 5.029800 5.894285 18 C 2.548347 6.291744 8.849572 4.141102 5.341086 19 C 8.187708 11.554458 12.421467 8.071218 9.211793 20 C 3.981197 7.586128 9.579313 4.831081 6.067139 21 C 4.689707 8.695450 10.957690 6.189105 7.143474 22 C 6.064626 9.926547 11.775767 7.076588 8.052296 23 C 6.768173 10.194249 11.367317 6.859851 8.041410 24 C 6.303311 9.270276 10.044761 5.663522 7.101124 25 C 4.991779 7.940982 9.081584 4.515125 6.057076 26 C 5.230262 2.378831 3.627275 2.350441 2.974922 27 C 6.418029 3.629564 2.350102 2.638888 3.596080 28 C 7.580491 4.083534 1.344909 4.024726 4.594246 29 C 7.800565 3.621499 2.352548 4.937967 5.064227 30 C 6.860668 2.348704 3.610313 4.790177 4.642038 31 C 5.535736 1.360633 4.068121 3.678626 3.633692 32 H 8.020194 6.882169 6.609599 4.755421 3.123400 33 H 6.698655 3.355933 4.867129 4.253819 2.138598 34 H 4.191329 4.780558 5.739871 0.972819 3.179261 35 H 2.819747 2.260309 6.218277 3.358799 4.119394 36 H 2.446331 7.131060 10.643347 6.092844 6.805548 37 H 4.402404 8.712850 11.484635 6.709431 7.448362 38 H 6.757798 10.798418 12.835255 8.114541 8.944030 39 H 7.134191 9.709338 9.887409 5.824378 7.380080 40 H 4.942460 7.306705 8.050118 3.608419 5.470906 41 H 6.583051 4.518070 2.592571 2.241232 3.715682 42 H 8.834469 4.509758 2.593461 5.981215 6.025583 43 H 7.282668 2.558330 4.510267 5.759301 5.373313 44 H 4.031072 2.320377 6.147585 3.364183 2.076818 45 H 3.481024 3.857328 6.738310 2.713298 2.045255 46 H 4.248439 4.674854 5.556268 2.577913 5.143488 47 H 3.527370 4.406369 6.617221 3.917326 5.946225 48 H 4.635195 3.520888 4.910281 3.299305 5.223425 6 7 8 9 10 6 N 0.000000 7 N 2.276511 0.000000 8 N 4.482058 6.456448 0.000000 9 N 9.258198 11.392393 7.635704 0.000000 10 C 1.325838 1.359121 5.774403 10.085731 0.000000 11 C 2.215217 1.321391 5.674683 11.420121 2.082471 12 C 2.433850 3.608007 3.354264 10.032830 3.468612 13 C 3.294112 4.371259 2.988647 10.055031 4.259845 14 C 4.616946 5.865102 2.479706 10.061681 5.711169 15 C 5.715051 6.861230 3.168029 10.370681 6.725876 16 C 4.732269 6.422283 1.306074 8.896516 5.992981 17 C 6.045737 8.036671 2.310716 7.762063 7.368442 18 C 5.278436 7.394265 1.378792 6.864326 6.593817 19 C 8.316750 10.501856 6.483916 1.168765 9.224962 20 C 5.681662 7.923136 2.458124 5.400572 6.926763 21 C 6.695476 8.957320 3.739867 4.834908 7.910792 22 C 7.415734 9.689647 4.881536 3.513966 8.534200 23 C 7.261648 9.500936 5.091049 2.593446 8.281293 24 C 6.334911 8.529826 4.240342 3.517197 7.342233 25 C 5.481537 7.695039 2.856609 4.839005 6.615107 26 C 3.992115 4.271686 4.449946 11.415430 4.578493 27 C 4.333855 4.315314 5.235707 11.638584 4.649295 28 C 5.398197 4.842578 6.586405 12.968270 5.461492 29 C 6.091655 5.305939 7.244261 14.028240 6.141731 30 C 5.854649 5.266090 6.703461 13.853761 6.087812 31 C 4.873045 4.767286 5.366785 12.610900 5.354769 32 H 2.099561 2.148053 6.406022 9.826958 1.081228 33 H 3.243786 2.150235 6.149318 12.347100 3.144424 34 H 3.179705 4.942128 2.019350 8.226988 4.299799 35 H 5.108327 6.108692 3.322824 10.952987 6.139217 36 H 6.906550 8.919089 3.353723 7.713692 8.217490 37 H 7.130335 9.344754 4.087547 5.638818 8.373829 38 H 8.299523 10.562030 5.844770 3.491976 9.397421 39 H 6.523897 8.609807 4.876992 3.498439 7.402450 40 H 4.955571 7.067202 2.495801 5.654528 6.056410 41 H 4.120827 4.384163 4.998087 10.861643 4.447798 42 H 7.027889 6.010258 8.320396 15.041331 6.948723 43 H 6.652535 5.946583 7.452639 14.745246 6.862378 44 H 3.265220 3.986539 4.030822 10.921349 4.127492 45 H 2.513459 4.205333 2.728553 9.155821 3.751706 46 H 5.596243 6.880984 2.984891 9.649231 6.593656 47 H 6.631640 7.865794 3.468586 10.540666 7.705479 48 H 6.042883 6.842513 4.175856 11.335998 6.901373 11 12 13 14 15 11 C 0.000000 12 C 2.530831 0.000000 13 C 3.344009 1.550104 0.000000 14 C 4.761736 2.543636 1.563098 0.000000 15 C 5.830839 3.905321 2.547016 1.528700 0.000000 16 C 5.428948 2.942958 2.519442 1.500039 2.483449 17 C 7.179361 4.724693 4.805114 3.907237 4.693972 18 C 6.673164 4.343043 4.276852 3.667434 4.353832 19 C 10.444838 8.946971 8.962759 8.923506 9.263637 20 C 7.411679 5.328674 5.298746 4.929428 5.478348 21 C 8.489258 6.433336 6.577799 6.151146 6.753970 22 C 9.374845 7.507702 7.645211 7.349182 7.870939 23 C 9.318742 7.658085 7.663388 7.549548 7.938725 24 C 8.347721 6.757431 6.599392 6.595700 6.889862 25 C 7.345462 5.543840 5.332500 5.231442 5.584667 26 C 3.215090 2.507516 1.520237 2.536283 3.005953 27 C 3.591234 3.564548 2.532505 3.632903 3.687207 28 C 4.219311 4.698512 3.805787 4.784342 4.701962 29 C 4.524343 5.057375 4.347429 5.136997 5.151582 30 C 4.225823 4.376105 3.844244 4.429022 4.686354 31 C 3.574912 3.100787 2.556460 3.123582 3.643459 32 H 3.125927 4.454317 5.186503 6.618123 7.574101 33 H 1.082280 2.865769 3.538183 4.818556 5.840500 34 H 4.315916 2.618061 1.926437 2.522801 3.098747 35 H 4.882984 2.759077 2.165798 1.094431 2.152060 36 H 8.086901 5.671719 5.859541 4.943399 5.700867 37 H 8.786766 6.630894 6.888433 6.320989 7.019016 38 H 10.261004 8.400204 8.623212 8.284464 8.842208 39 H 8.546580 7.183508 6.924307 7.070513 7.244451 40 H 6.704769 4.993503 4.574447 4.598535 4.832983 41 H 3.891483 3.804457 2.727660 3.877691 3.831898 42 H 5.345898 6.102187 5.430847 6.190193 6.123621 43 H 4.882605 5.057056 4.692028 5.101755 5.403132 44 H 2.752980 1.092782 2.188215 2.801839 4.220588 45 H 3.320816 1.092550 2.178107 2.752242 4.172279 46 H 6.005772 4.194312 2.768403 2.163337 1.092401 47 H 6.794924 4.709739 3.505118 2.172919 1.092489 48 H 5.793706 4.232315 2.806219 2.170574 1.093133 16 17 18 19 20 16 C 0.000000 17 C 2.431153 0.000000 18 C 2.227175 1.375129 0.000000 19 C 7.736763 6.607499 5.695570 0.000000 20 C 3.590499 2.532505 1.463815 4.231814 0.000000 21 C 4.723358 3.010699 2.498825 3.715350 1.403747 22 C 5.977972 4.391676 3.769397 2.451377 2.425837 23 C 6.327993 5.208090 4.270895 1.424683 2.807133 24 C 5.537277 4.950733 3.760904 2.452464 2.425422 25 C 4.153295 3.775387 2.485100 3.717856 1.403000 26 C 3.859229 6.227306 5.764715 10.349269 6.787962 27 C 4.890177 7.254115 6.597755 10.636173 7.436412 28 C 6.144562 8.542084 7.950063 11.984297 8.818713 29 C 6.581452 8.972700 8.572587 13.004472 9.589325 30 C 5.859460 8.171407 7.955947 12.780675 9.103558 31 C 4.508758 6.802576 6.592727 11.518686 7.761621 32 H 6.789002 7.993891 7.127138 9.059015 7.255041 33 H 5.684840 7.561868 7.195510 11.340592 8.082887 34 H 2.511992 4.271555 3.261193 7.162483 3.864254 35 H 2.112638 4.241077 4.322179 9.801015 5.691937 36 H 3.490524 1.080453 2.217431 6.599671 2.935783 37 H 4.832878 2.704088 2.724578 4.581682 2.162520 38 H 6.868888 5.049908 4.644423 2.671318 3.409887 39 H 6.178725 5.895728 4.631861 2.673754 3.409170 40 H 3.768860 4.054313 2.685786 4.593343 2.150944 41 H 4.923505 7.181810 6.345964 9.903006 7.001124 42 H 7.647961 10.040765 9.651970 14.032076 10.664120 43 H 6.495408 8.711206 8.640888 13.654105 9.861400 44 H 3.317957 5.010682 4.914943 9.818179 6.043099 45 H 2.547501 3.872597 3.481375 8.058477 4.414705 46 H 2.769822 4.830029 4.202269 8.579682 5.091536 47 H 2.705742 4.526092 4.410814 9.426415 5.582589 48 H 3.436911 5.723508 5.408757 10.244668 6.526555 21 22 23 24 25 21 C 0.000000 22 C 1.383434 0.000000 23 C 2.413326 1.404084 0.000000 24 C 2.786508 2.425280 1.402669 0.000000 25 C 2.413306 2.788083 2.414333 1.385015 0.000000 26 C 8.087028 9.135885 9.085459 7.952775 6.728388 27 C 8.793276 9.713647 9.467891 8.223260 7.121169 28 C 10.175366 11.099874 10.836554 9.574621 8.493992 29 C 10.906123 11.929217 11.794798 10.591019 9.430815 30 C 10.353958 11.473156 11.499395 10.390835 9.145531 31 C 8.990646 10.130260 10.211681 9.151181 7.876072 32 H 8.162228 8.623487 8.254235 7.351676 6.813162 33 H 9.177078 10.149847 10.162915 9.187085 8.105053 34 H 5.224425 6.105873 5.920044 4.760647 3.570050 35 H 6.803483 8.073428 8.403708 7.536727 6.159137 36 H 2.896296 4.224182 5.272699 5.298526 4.308260 37 H 1.085875 2.132365 3.392027 3.872277 3.402302 38 H 2.147313 1.084861 2.157493 3.407148 3.872919 39 H 3.871412 3.407463 2.156309 1.084919 2.147999 40 H 3.395137 3.872620 3.398229 2.143526 1.084563 41 H 8.377419 9.184160 8.805447 7.506616 6.504837 42 H 11.986030 13.000143 12.840273 11.617980 10.478046 43 H 11.061786 12.232680 12.344670 11.285465 10.008848 44 H 7.057896 8.214333 8.498626 7.678887 6.429602 45 H 5.431645 6.514798 6.754870 5.968113 4.765539 46 H 6.429893 7.418327 7.317823 6.177134 4.953494 47 H 6.749474 7.905645 8.089101 7.149429 5.848555 48 H 7.820857 8.924876 8.941622 7.838474 6.559277 26 27 28 29 30 26 C 0.000000 27 C 1.395718 0.000000 28 C 2.409190 1.386855 0.000000 29 C 2.827728 2.431080 1.386995 0.000000 30 C 2.445884 2.789019 2.383866 1.390822 0.000000 31 C 1.396142 2.381011 2.723233 2.394818 1.385365 32 H 5.548243 5.476732 6.256471 7.027743 7.084285 33 H 3.045984 3.524598 3.891851 3.875131 3.433885 34 H 3.193299 3.607822 4.994199 5.877357 5.635153 35 H 2.744596 4.028682 4.984402 5.036871 4.080115 36 H 7.274235 8.325763 9.606962 10.002345 9.152824 37 H 8.399887 9.242712 10.607035 11.222551 10.548071 38 H 10.127227 10.749798 12.136651 12.934872 12.432268 39 H 8.167669 8.255465 9.559219 10.671014 10.611367 40 H 5.880121 6.157137 7.513963 8.505129 8.313414 41 H 2.147858 1.082563 2.148528 3.406462 3.871452 42 H 3.911275 3.406205 2.147544 1.083788 2.164767 43 H 3.412504 3.872568 3.381946 2.164905 1.084115 44 H 2.751749 3.993632 4.927576 4.982390 4.052317 45 H 3.456942 4.467297 5.688129 6.116813 5.425294 46 H 3.343948 3.699094 4.807457 5.520045 5.288554 47 H 4.010662 4.743254 5.675943 6.007188 5.446611 48 H 2.666008 3.192254 3.960546 4.296522 3.914943 31 32 33 34 35 31 C 0.000000 32 H 6.392143 0.000000 33 H 2.982829 4.159128 0.000000 34 H 4.433212 4.929844 4.894708 0.000000 35 H 2.805461 7.121852 4.729418 3.524177 0.000000 36 H 7.787982 8.797861 8.472145 5.311084 5.181685 37 H 9.166836 8.697968 9.401110 5.776710 6.820895 38 H 11.075519 9.454440 11.034238 7.144414 8.947065 39 H 9.444276 7.307967 9.422034 5.012197 8.073857 40 H 7.098404 6.308490 7.440097 2.717741 5.609327 41 H 3.369585 5.128434 4.103070 3.167808 4.517056 42 H 3.389307 7.785608 4.634745 6.930901 6.045084 43 H 2.135853 7.878408 3.953286 6.555974 4.550983 44 H 2.815820 5.162781 2.720082 3.608177 2.569373 45 H 4.107774 4.598628 3.812113 2.497881 3.083502 46 H 4.285001 7.331918 6.175777 2.662015 3.059697 47 H 4.447114 8.552966 6.767335 3.927841 2.517820 48 H 3.107072 7.788302 5.647119 3.747015 2.476302 36 37 38 39 40 36 H 0.000000 37 H 2.230044 0.000000 38 H 4.671882 2.458394 0.000000 39 H 6.321807 4.957156 4.301669 0.000000 40 H 4.793353 4.298567 4.957467 2.474809 0.000000 41 H 8.257888 8.937892 10.242726 7.433769 5.491057 42 H 11.065784 12.305661 14.010190 11.659623 9.534656 43 H 9.639388 11.170566 13.158679 11.560782 9.223002 44 H 5.883793 7.106458 9.048881 8.173856 5.943940 45 H 4.769577 5.598986 7.371772 6.500851 4.382737 46 H 5.851025 6.852053 8.434835 6.418612 4.101897 47 H 5.428810 6.912626 8.819700 7.587345 5.226835 48 H 6.727266 8.090210 9.908194 8.115001 5.736523 41 42 43 44 45 41 H 0.000000 42 H 4.290219 0.000000 43 H 4.955074 2.524812 0.000000 44 H 4.476670 5.979824 4.528499 0.000000 45 H 4.536301 7.172291 6.079235 1.773497 0.000000 46 H 3.530716 6.485298 6.125461 4.747441 4.368792 47 H 4.908336 6.930676 6.031767 4.908886 4.839242 48 H 3.536109 5.202456 4.623897 4.431403 4.738176 46 47 48 46 H 0.000000 47 H 1.774085 0.000000 48 H 1.771111 1.770688 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): 0.2372283 0.0718598 0.0647725 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 3123.8586276387 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 : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-22563.chk" B after Tr= -0.001366 0.000657 -0.000521 Rot= 1.000000 -0.000016 -0.000008 0.000037 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= 40230732. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1458. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1273 220. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1458. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2250 2144. Error on total polarization charges = 0.00496 SCF Done: E(RM06L) = -1795.27804783 A.U. after 8 cycles NFock= 8 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 -0.000009143 0.000024495 0.000008682 2 9 0.000015919 -0.000008462 -0.000010850 3 9 0.000033845 -0.000008220 -0.000018808 4 8 0.000014275 0.000001975 -0.000012801 5 7 0.000010780 0.000075214 -0.000020405 6 7 0.000007570 -0.000025697 0.000029276 7 7 0.000031224 0.000028015 -0.000021372 8 7 -0.000008067 0.000000551 0.000011070 9 7 0.000023848 0.000009676 0.000012506 10 6 -0.000045092 -0.000008630 -0.000000288 11 6 -0.000003104 -0.000040472 0.000010499 12 6 -0.000016783 -0.000053613 -0.000006773 13 6 -0.000001812 0.000054977 -0.000027540 14 6 -0.000052294 -0.000043464 -0.000013172 15 6 0.000034615 0.000015940 0.000006978 16 6 0.000021762 -0.000001703 -0.000018706 17 6 -0.000003450 -0.000009569 -0.000024089 18 6 0.000017817 -0.000001706 0.000010227 19 6 -0.000025975 -0.000028450 -0.000010757 20 6 0.000009147 -0.000003993 0.000004856 21 6 -0.000007867 0.000008479 -0.000027573 22 6 0.000035061 -0.000017949 0.000016906 23 6 -0.000007650 0.000020785 -0.000000628 24 6 0.000023455 -0.000009958 0.000013819 25 6 -0.000028968 0.000008675 -0.000000160 26 6 -0.000008438 -0.000009298 0.000019083 27 6 0.000002555 0.000007776 -0.000003686 28 6 -0.000040319 0.000014713 0.000042557 29 6 0.000002424 -0.000005008 -0.000006915 30 6 0.000000584 0.000000262 -0.000006888 31 6 -0.000016569 0.000003860 0.000034029 32 1 -0.000003783 0.000002872 -0.000001343 33 1 -0.000003174 0.000009391 0.000010787 34 1 0.000004357 -0.000006081 0.000017403 35 1 -0.000003460 -0.000007335 0.000002409 36 1 0.000002071 -0.000006671 -0.000007274 37 1 0.000002127 -0.000003985 -0.000005179 38 1 0.000005494 -0.000001361 -0.000008811 39 1 -0.000007925 0.000002853 0.000005728 40 1 -0.000003914 0.000002753 -0.000000858 41 1 0.000006208 -0.000003987 -0.000002803 42 1 -0.000003014 0.000004616 0.000001105 43 1 0.000002139 0.000001414 -0.000001324 44 1 0.000001056 0.000005242 0.000003050 45 1 0.000008502 0.000002194 -0.000002407 46 1 -0.000008750 -0.000006393 -0.000005738 47 1 -0.000008291 -0.000002140 -0.000002077 48 1 0.000001006 0.000007416 0.000008256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075214 RMS 0.000018138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042785 RMS 0.000009395 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 1 2 3 4 5 6 7 8 9 10 DE= -1.77D-07 DEPred=-2.36D-07 R= 7.49D-01 Trust test= 7.49D-01 RLast= 7.72D-03 DXMaxT set to 3.16D-01 ITU= 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00136 0.00295 0.00383 0.00745 0.00949 Eigenvalues --- 0.01091 0.01194 0.01268 0.01577 0.01609 Eigenvalues --- 0.01723 0.01782 0.01805 0.01923 0.02047 Eigenvalues --- 0.02048 0.02123 0.02133 0.02153 0.02172 Eigenvalues --- 0.02173 0.02174 0.02203 0.02209 0.02217 Eigenvalues --- 0.02229 0.02236 0.02241 0.02253 0.02259 Eigenvalues --- 0.02287 0.02310 0.02419 0.02462 0.02487 Eigenvalues --- 0.03022 0.03749 0.04428 0.04649 0.05023 Eigenvalues --- 0.05471 0.05582 0.05650 0.05726 0.05877 Eigenvalues --- 0.07084 0.08133 0.08168 0.09533 0.12671 Eigenvalues --- 0.15690 0.15800 0.15964 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16009 0.16017 0.16156 0.16435 0.16746 Eigenvalues --- 0.18742 0.19084 0.20660 0.22039 0.22158 Eigenvalues --- 0.22396 0.22905 0.23348 0.23515 0.23756 Eigenvalues --- 0.24323 0.24519 0.24705 0.24910 0.24991 Eigenvalues --- 0.24993 0.25024 0.25230 0.25648 0.26047 Eigenvalues --- 0.26375 0.28714 0.29458 0.29595 0.30038 Eigenvalues --- 0.31071 0.33402 0.34031 0.34359 0.34482 Eigenvalues --- 0.34537 0.34635 0.34853 0.34994 0.35244 Eigenvalues --- 0.35394 0.35443 0.35485 0.35530 0.35580 Eigenvalues --- 0.35686 0.35707 0.35943 0.36231 0.37201 Eigenvalues --- 0.38306 0.39407 0.41451 0.41810 0.42269 Eigenvalues --- 0.43100 0.43190 0.44587 0.45179 0.46133 Eigenvalues --- 0.46561 0.46683 0.46817 0.47047 0.47234 Eigenvalues --- 0.47601 0.47996 0.49332 0.50723 0.51388 Eigenvalues --- 0.52669 0.53394 0.53622 0.55694 0.58402 Eigenvalues --- 0.63063 0.64848 1.22248 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.70196848D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.94152 0.43275 -0.18497 -0.23765 -0.05405 RFO-DIIS coefs: 0.04028 0.03567 0.00384 0.00662 0.01598 Iteration 1 RMS(Cart)= 0.00040487 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29794 0.00000 0.00009 -0.00005 0.00004 3.29797 R2 3.23770 -0.00000 -0.00005 0.00003 -0.00001 3.23769 R3 2.57122 -0.00002 -0.00002 -0.00002 -0.00003 2.57119 R4 2.54151 0.00004 -0.00002 0.00006 0.00003 2.54154 R5 2.65908 0.00002 -0.00003 0.00005 0.00002 2.65910 R6 1.83836 0.00002 -0.00004 0.00005 0.00001 1.83837 R7 2.56779 0.00000 0.00003 -0.00003 0.00000 2.56779 R8 2.55273 -0.00002 0.00000 -0.00002 -0.00001 2.55271 R9 2.73046 0.00002 0.00008 -0.00004 0.00005 2.73050 R10 2.50547 -0.00001 -0.00000 -0.00001 -0.00001 2.50546 R11 2.56837 0.00001 0.00002 0.00000 0.00002 2.56839 R12 2.49707 0.00001 0.00005 -0.00004 0.00001 2.49708 R13 2.46812 0.00001 0.00000 0.00001 0.00001 2.46814 R14 2.60554 -0.00000 0.00003 -0.00003 0.00000 2.60554 R15 2.20864 0.00002 0.00002 0.00000 0.00002 2.20866 R16 2.04323 -0.00000 -0.00000 -0.00001 -0.00001 2.04322 R17 2.04521 -0.00000 -0.00003 0.00002 -0.00002 2.04520 R18 2.92927 -0.00002 0.00019 -0.00019 -0.00000 2.92927 R19 2.06506 0.00000 -0.00006 0.00004 -0.00002 2.06504 R20 2.06462 -0.00000 -0.00005 0.00003 -0.00002 2.06460 R21 2.95383 0.00003 0.00012 -0.00001 0.00011 2.95394 R22 2.87283 -0.00004 0.00008 -0.00015 -0.00007 2.87276 R23 2.88882 -0.00002 -0.00001 -0.00004 -0.00005 2.88877 R24 2.83466 -0.00001 0.00006 -0.00008 -0.00002 2.83464 R25 2.06818 -0.00000 -0.00006 0.00005 -0.00002 2.06816 R26 2.06434 -0.00001 0.00000 -0.00001 -0.00001 2.06433 R27 2.06451 0.00001 -0.00005 0.00005 0.00000 2.06451 R28 2.06572 -0.00001 0.00002 -0.00003 -0.00001 2.06571 R29 2.59862 0.00000 -0.00000 0.00001 0.00001 2.59862 R30 2.04176 -0.00001 0.00001 -0.00002 -0.00001 2.04175 R31 2.76621 0.00001 -0.00001 0.00003 0.00002 2.76623 R32 2.69226 0.00001 -0.00009 0.00007 -0.00002 2.69224 R33 2.65270 -0.00001 0.00007 -0.00007 0.00000 2.65270 R34 2.65128 -0.00002 0.00011 -0.00011 0.00000 2.65129 R35 2.61431 0.00003 -0.00005 0.00008 0.00003 2.61434 R36 2.05201 -0.00000 -0.00003 0.00001 -0.00002 2.05199 R37 2.65333 -0.00002 0.00009 -0.00010 -0.00001 2.65333 R38 2.05009 -0.00001 0.00000 -0.00002 -0.00002 2.05007 R39 2.65066 -0.00001 0.00006 -0.00005 0.00001 2.65067 R40 2.61730 0.00002 -0.00006 0.00008 0.00002 2.61732 R41 2.05020 -0.00001 0.00002 -0.00003 -0.00002 2.05018 R42 2.04953 -0.00000 -0.00001 0.00000 -0.00000 2.04952 R43 2.63752 -0.00000 0.00002 -0.00002 0.00001 2.63753 R44 2.63833 -0.00001 0.00000 -0.00002 -0.00002 2.63831 R45 2.62078 -0.00002 0.00003 -0.00004 -0.00002 2.62076 R46 2.04575 0.00001 0.00001 0.00000 0.00002 2.04576 R47 2.62104 -0.00000 0.00004 -0.00003 0.00001 2.62105 R48 2.62827 0.00000 -0.00004 0.00003 -0.00001 2.62826 R49 2.04806 0.00000 0.00001 -0.00000 0.00000 2.04807 R50 2.61796 0.00001 0.00001 0.00001 0.00002 2.61798 R51 2.04868 -0.00000 -0.00001 0.00001 -0.00001 2.04867 A1 1.55898 -0.00001 0.00006 -0.00008 -0.00002 1.55896 A2 1.86153 0.00001 -0.00014 0.00019 0.00005 1.86158 A3 1.91420 0.00001 -0.00008 0.00010 0.00003 1.91422 A4 2.10211 -0.00003 -0.00004 -0.00009 -0.00013 2.10198 A5 2.26338 0.00002 0.00012 -0.00004 0.00008 2.26346 A6 1.77482 -0.00002 0.00017 -0.00021 -0.00004 1.77478 A7 1.77927 -0.00003 0.00013 -0.00018 -0.00005 1.77922 A8 1.95603 0.00001 -0.00006 0.00006 -0.00000 1.95603 A9 2.02384 0.00003 -0.00019 0.00024 0.00005 2.02389 A10 2.11372 -0.00001 0.00008 -0.00011 -0.00002 2.11370 A11 2.14560 -0.00002 0.00010 -0.00013 -0.00003 2.14557 A12 1.93258 0.00001 -0.00003 0.00005 0.00001 1.93259 A13 2.14064 -0.00000 -0.00006 0.00003 -0.00003 2.14061 A14 2.20992 -0.00001 0.00009 -0.00008 0.00002 2.20994 A15 1.95753 -0.00000 0.00004 -0.00009 -0.00005 1.95748 A16 1.90347 -0.00000 0.00016 -0.00013 0.00003 1.90350 A17 1.86042 -0.00001 -0.00003 -0.00001 -0.00004 1.86038 A18 1.93011 0.00001 0.00002 0.00003 0.00005 1.93016 A19 1.91647 0.00000 -0.00003 0.00006 0.00003 1.91650 A20 1.89359 0.00000 -0.00018 0.00015 -0.00002 1.89356 A21 1.91689 -0.00001 0.00007 -0.00009 -0.00001 1.91688 A22 1.92767 0.00000 -0.00009 0.00008 -0.00000 1.92767 A23 1.86325 -0.00000 -0.00002 0.00000 -0.00001 1.86324 A24 1.91253 0.00001 0.00004 -0.00000 0.00004 1.91257 A25 1.91123 0.00000 -0.00001 -0.00003 -0.00004 1.91120 A26 1.93173 -0.00000 -0.00000 0.00003 0.00002 1.93175 A27 1.93607 -0.00000 -0.00006 0.00003 -0.00003 1.93604 A28 1.93130 -0.00002 -0.00007 -0.00006 -0.00013 1.93118 A29 1.88261 0.00001 0.00005 -0.00001 0.00004 1.88265 A30 1.92262 0.00002 0.00021 -0.00007 0.00015 1.92277 A31 1.90471 -0.00000 -0.00007 0.00006 -0.00001 1.90470 A32 1.88519 -0.00000 -0.00007 0.00005 -0.00002 1.88516 A33 1.92224 0.00002 -0.00000 0.00011 0.00010 1.92234 A34 1.93543 -0.00000 -0.00006 0.00002 -0.00004 1.93538 A35 1.93149 -0.00002 0.00004 -0.00012 -0.00008 1.93142 A36 1.89507 -0.00001 0.00002 -0.00001 0.00001 1.89507 A37 1.88960 0.00000 0.00004 -0.00001 0.00003 1.88963 A38 1.88883 0.00000 -0.00002 0.00000 -0.00002 1.88881 A39 1.98607 0.00000 -0.00003 0.00004 0.00001 1.98608 A40 2.13229 -0.00002 -0.00002 -0.00003 -0.00005 2.13225 A41 2.16479 0.00001 0.00005 -0.00001 0.00004 2.16484 A42 1.93254 0.00002 -0.00009 0.00012 0.00003 1.93257 A43 2.10395 -0.00001 0.00004 -0.00006 -0.00002 2.10393 A44 2.24655 -0.00001 0.00005 -0.00007 -0.00001 2.24654 A45 1.99112 -0.00002 0.00011 -0.00013 -0.00002 1.99110 A46 2.08876 0.00001 -0.00005 0.00006 0.00001 2.08877 A47 2.20327 0.00001 -0.00007 0.00007 0.00000 2.20327 A48 2.11589 0.00001 -0.00004 0.00006 0.00001 2.11591 A49 2.09744 0.00000 -0.00003 0.00002 -0.00001 2.09743 A50 2.06985 -0.00001 0.00007 -0.00008 -0.00001 2.06984 A51 2.11182 0.00000 -0.00004 0.00004 0.00000 2.11182 A52 2.09537 -0.00001 0.00007 -0.00007 -0.00000 2.09537 A53 2.07594 0.00000 -0.00003 0.00003 -0.00000 2.07594 A54 2.09331 0.00000 -0.00006 0.00005 -0.00001 2.09329 A55 2.10184 0.00000 -0.00004 0.00004 -0.00000 2.10184 A56 2.08803 -0.00000 0.00011 -0.00009 0.00002 2.08804 A57 2.09662 -0.00000 -0.00007 0.00005 -0.00002 2.09660 A58 2.09990 0.00000 -0.00007 0.00006 -0.00001 2.09989 A59 2.08667 -0.00000 0.00013 -0.00011 0.00003 2.08669 A60 2.09456 0.00000 -0.00009 0.00006 -0.00002 2.09453 A61 2.08809 -0.00000 0.00011 -0.00009 0.00002 2.08811 A62 2.10054 0.00000 -0.00002 0.00003 0.00001 2.10054 A63 2.11016 0.00001 -0.00001 0.00003 0.00002 2.11018 A64 2.07937 -0.00001 0.00005 -0.00008 -0.00002 2.07935 A65 2.09364 0.00000 -0.00004 0.00005 0.00001 2.09364 A66 2.10329 -0.00001 0.00003 -0.00003 0.00000 2.10329 A67 2.13645 0.00000 0.00001 -0.00003 -0.00001 2.13644 A68 2.04280 0.00001 -0.00004 0.00005 0.00001 2.04281 A69 2.09354 -0.00000 0.00004 -0.00004 -0.00000 2.09354 A70 2.08767 0.00001 -0.00002 0.00004 0.00002 2.08769 A71 2.10191 -0.00000 -0.00002 -0.00001 -0.00002 2.10189 A72 2.07153 -0.00001 0.00001 -0.00003 -0.00001 2.07151 A73 2.07487 0.00000 0.00003 -0.00001 0.00002 2.07489 A74 2.13679 0.00001 -0.00004 0.00004 -0.00000 2.13678 A75 2.06342 -0.00000 0.00003 -0.00002 0.00000 2.06343 A76 2.09839 0.00001 -0.00002 0.00003 0.00001 2.09839 A77 2.12137 -0.00000 -0.00001 -0.00000 -0.00001 2.12136 A78 2.08088 0.00000 -0.00001 0.00001 -0.00000 2.08088 A79 2.12114 -0.00000 -0.00000 -0.00001 -0.00002 2.12113 A80 2.08116 0.00000 0.00002 0.00000 0.00002 2.08117 A81 2.08188 0.00000 -0.00000 -0.00000 -0.00001 2.08187 A82 2.05228 0.00001 -0.00004 0.00005 0.00001 2.05229 A83 2.14893 -0.00001 0.00004 -0.00004 -0.00001 2.14892 A84 3.13988 0.00001 0.00025 -0.00011 0.00013 3.14001 A85 3.14390 -0.00004 -0.00020 -0.00068 -0.00087 3.14302 D1 -0.00036 -0.00001 -0.00025 0.00011 -0.00014 -0.00050 D2 3.13356 -0.00001 0.00015 -0.00005 0.00010 3.13366 D3 0.00445 0.00001 0.00025 -0.00011 0.00014 0.00459 D4 -3.12014 0.00000 0.00020 -0.00009 0.00011 -3.12002 D5 1.18101 0.00000 -0.00034 0.00015 -0.00019 1.18081 D6 -0.93039 -0.00000 -0.00038 0.00015 -0.00023 -0.93063 D7 -3.03157 -0.00000 -0.00032 0.00007 -0.00025 -3.03182 D8 0.00991 0.00000 0.00003 -0.00003 0.00000 0.00991 D9 3.07011 -0.00000 0.00004 -0.00024 -0.00020 3.06991 D10 -0.01238 0.00000 -0.00001 0.00002 0.00001 -0.01237 D11 3.13892 0.00000 0.00008 0.00004 0.00011 3.13903 D12 -3.06276 0.00001 -0.00001 0.00025 0.00024 -3.06252 D13 0.08853 0.00001 0.00008 0.00027 0.00035 0.08888 D14 -1.57978 0.00000 0.00000 0.00001 0.00001 -1.57977 D15 2.55931 -0.00000 -0.00017 0.00013 -0.00004 2.55927 D16 0.51821 0.00000 -0.00003 0.00002 -0.00001 0.51819 D17 1.46217 -0.00000 0.00000 -0.00024 -0.00024 1.46193 D18 -0.68192 -0.00001 -0.00017 -0.00012 -0.00030 -0.68222 D19 -2.72303 -0.00000 -0.00003 -0.00023 -0.00026 -2.72329 D20 -0.00475 -0.00000 -0.00004 0.00003 -0.00001 -0.00476 D21 3.12906 0.00000 -0.00003 0.00005 0.00003 3.12909 D22 -0.00228 0.00000 0.00003 -0.00002 0.00001 -0.00227 D23 -3.13593 -0.00000 0.00002 -0.00004 -0.00002 -3.13596 D24 0.00865 -0.00000 -0.00001 -0.00000 -0.00001 0.00864 D25 3.14007 -0.00001 -0.00010 -0.00002 -0.00012 3.13995 D26 -0.00386 0.00001 0.00018 -0.00008 0.00010 -0.00376 D27 -3.13761 0.00000 -0.00023 0.00009 -0.00015 -3.13776 D28 0.00747 0.00000 0.00002 -0.00001 0.00001 0.00748 D29 3.13972 -0.00000 -0.00012 0.00011 -0.00001 3.13971 D30 0.94908 -0.00001 0.00015 -0.00004 0.00011 0.94919 D31 3.06958 -0.00000 0.00012 0.00001 0.00012 3.06970 D32 -1.09170 -0.00000 0.00013 0.00002 0.00015 -1.09155 D33 3.07805 -0.00001 0.00041 -0.00026 0.00015 3.07820 D34 -1.08464 -0.00000 0.00037 -0.00021 0.00017 -1.08448 D35 1.03727 -0.00000 0.00039 -0.00019 0.00020 1.03746 D36 -1.11601 0.00000 0.00018 -0.00001 0.00017 -1.11584 D37 1.00449 0.00000 0.00015 0.00004 0.00018 1.00467 D38 3.12639 0.00001 0.00016 0.00005 0.00021 3.12661 D39 -1.01146 -0.00001 -0.00002 0.00003 0.00001 -1.01145 D40 1.12796 0.00000 0.00016 -0.00007 0.00009 1.12805 D41 -3.09657 -0.00000 0.00006 -0.00005 0.00001 -3.09655 D42 -3.12545 -0.00000 -0.00009 0.00009 -0.00000 -3.12545 D43 -0.98603 0.00001 0.00009 -0.00002 0.00008 -0.98595 D44 1.07263 0.00000 0.00000 0.00000 0.00000 1.07263 D45 1.04819 -0.00001 -0.00010 0.00011 0.00001 1.04820 D46 -3.09557 0.00000 0.00008 0.00000 0.00008 -3.09549 D47 -1.03692 -0.00000 -0.00001 0.00002 0.00001 -1.03691 D48 -0.03637 0.00000 -0.00010 0.00002 -0.00008 -0.03646 D49 -3.13834 0.00000 -0.00020 0.00014 -0.00006 -3.13839 D50 2.03792 -0.00001 -0.00002 -0.00010 -0.00012 2.03780 D51 -1.06404 -0.00000 -0.00012 0.00003 -0.00010 -1.06414 D52 -2.13495 0.00000 0.00002 -0.00010 -0.00008 -2.13503 D53 1.04627 0.00000 -0.00008 0.00003 -0.00006 1.04621 D54 1.01257 -0.00000 0.00024 0.00015 0.00040 1.01297 D55 3.11067 0.00000 0.00022 0.00022 0.00044 3.11111 D56 -1.07617 -0.00001 0.00017 0.00016 0.00034 -1.07583 D57 -1.13187 0.00001 0.00023 0.00025 0.00048 -1.13140 D58 0.96622 0.00001 0.00020 0.00032 0.00052 0.96674 D59 3.06257 0.00000 0.00016 0.00026 0.00042 3.06299 D60 3.08439 0.00000 0.00022 0.00020 0.00042 3.08481 D61 -1.10070 0.00000 0.00020 0.00027 0.00047 -1.10023 D62 0.99565 -0.00000 0.00015 0.00021 0.00037 0.99601 D63 2.31312 -0.00001 -0.00073 -0.00000 -0.00074 2.31239 D64 -0.83694 -0.00000 -0.00029 -0.00018 -0.00047 -0.83741 D65 -1.82282 -0.00001 -0.00071 -0.00005 -0.00076 -1.82359 D66 1.31030 -0.00000 -0.00027 -0.00023 -0.00050 1.30980 D67 0.25605 -0.00000 -0.00071 0.00001 -0.00070 0.25534 D68 -2.89402 0.00000 -0.00027 -0.00017 -0.00044 -2.89445 D69 -0.00764 -0.00001 -0.00021 0.00009 -0.00011 -0.00775 D70 -3.13916 -0.00001 -0.00006 -0.00003 -0.00009 -3.13925 D71 3.11518 -0.00000 -0.00015 0.00007 -0.00009 3.11510 D72 -0.01635 -0.00000 -0.00001 -0.00005 -0.00006 -0.01641 D73 3.00533 -0.00000 0.00021 -0.00018 0.00004 3.00536 D74 -0.13895 0.00000 0.00018 -0.00013 0.00005 -0.13890 D75 -0.14684 -0.00000 0.00006 -0.00005 0.00001 -0.14683 D76 2.99207 -0.00000 0.00002 0.00000 0.00003 2.99210 D77 3.13342 0.00000 -0.00001 0.00004 0.00003 3.13345 D78 -0.01994 0.00000 0.00005 0.00001 0.00005 -0.01989 D79 -0.00553 0.00000 0.00002 -0.00001 0.00001 -0.00552 D80 3.12429 0.00000 0.00008 -0.00005 0.00004 3.12432 D81 -3.13482 -0.00000 0.00001 -0.00004 -0.00003 -3.13485 D82 0.00047 -0.00000 -0.00003 0.00000 -0.00003 0.00045 D83 0.00416 -0.00000 -0.00002 0.00001 -0.00001 0.00415 D84 3.13945 0.00000 -0.00006 0.00005 -0.00001 3.13945 D85 0.00279 -0.00000 -0.00001 -0.00000 -0.00001 0.00278 D86 3.13908 -0.00000 0.00003 -0.00003 0.00000 3.13908 D87 -3.12716 -0.00000 -0.00007 0.00004 -0.00003 -3.12719 D88 0.00913 -0.00000 -0.00003 0.00001 -0.00002 0.00911 D89 -3.14145 0.00000 0.00003 -0.00002 0.00001 -3.14144 D90 0.00140 0.00000 -0.00000 0.00001 0.00001 0.00141 D91 0.00540 0.00000 -0.00002 0.00001 -0.00000 0.00540 D92 -3.13493 0.00000 -0.00004 0.00004 -0.00001 -3.13494 D93 3.14010 -0.00000 -0.00003 0.00002 -0.00001 3.14009 D94 0.00005 -0.00000 0.00000 0.00000 0.00001 0.00006 D95 -0.00275 -0.00000 -0.00000 -0.00000 -0.00000 -0.00275 D96 3.14039 -0.00000 0.00003 -0.00002 0.00001 3.14040 D97 -0.00007 0.00000 0.00001 -0.00001 0.00001 -0.00006 D98 -3.13531 -0.00000 0.00005 -0.00005 0.00000 -3.13531 D99 3.13997 -0.00000 -0.00002 0.00001 -0.00001 3.13996 D100 0.00472 -0.00000 0.00002 -0.00003 -0.00001 0.00471 D101 -3.10395 0.00000 0.00008 -0.00005 0.00003 -3.10392 D102 0.02614 0.00000 0.00008 0.00001 0.00009 0.02622 D103 0.00008 -0.00000 0.00017 -0.00017 0.00001 0.00009 D104 3.13017 0.00000 0.00018 -0.00011 0.00006 3.13023 D105 -0.02359 -0.00000 0.00012 -0.00019 -0.00007 -0.02365 D106 3.10268 0.00000 -0.00017 0.00015 -0.00002 3.10266 D107 -3.12685 -0.00000 0.00003 -0.00007 -0.00004 -3.12689 D108 -0.00058 0.00000 -0.00027 0.00027 0.00000 -0.00058 D109 3.14074 0.00000 -0.00006 0.00008 0.00001 3.14075 D110 0.00073 -0.00000 0.00003 -0.00005 -0.00003 0.00070 D111 0.01075 -0.00000 -0.00007 0.00002 -0.00004 0.01070 D112 -3.12926 -0.00000 0.00002 -0.00011 -0.00008 -3.12934 D113 -3.14104 0.00000 -0.00005 0.00005 -0.00000 -3.14104 D114 -0.00104 -0.00000 0.00003 -0.00006 -0.00004 -0.00108 D115 -0.00103 0.00000 -0.00014 0.00018 0.00004 -0.00099 D116 3.13897 0.00000 -0.00007 0.00007 0.00000 3.13897 D117 0.00052 -0.00000 0.00005 -0.00008 -0.00003 0.00050 D118 3.14000 -0.00000 0.00003 -0.00007 -0.00004 3.13996 D119 -3.13945 0.00000 -0.00003 0.00004 0.00001 -3.13944 D120 0.00003 0.00000 -0.00005 0.00004 -0.00000 0.00002 D121 3.12679 0.00000 -0.00013 0.00018 0.00005 3.12684 D122 0.00028 -0.00000 0.00016 -0.00015 0.00001 0.00028 D123 -0.01274 0.00000 -0.00011 0.00018 0.00006 -0.01268 D124 -3.13925 -0.00000 0.00018 -0.00016 0.00002 -3.13923 Item Value Threshold Converged? Maximum Force 0.000043 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.002181 0.000006 NO RMS Displacement 0.000405 0.000004 NO Predicted change in Energy=-7.487405D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.940565 8.024840 6.698883 2 9 0 -2.030402 10.798749 2.880093 3 9 0 2.338914 9.530669 -0.081150 4 8 0 1.112650 8.394496 4.405187 5 7 0 1.140289 11.166148 5.048592 6 7 0 2.193420 10.891572 5.862166 7 7 0 2.720332 12.545914 4.389679 8 7 0 -0.473114 7.345169 6.497452 9 7 0 3.687366 4.181281 12.063764 10 6 0 3.103595 11.749299 5.422033 11 6 0 1.479607 12.142873 4.179319 12 6 0 -0.069697 10.380302 5.127179 13 6 0 -0.040570 9.164503 4.166031 14 6 0 -1.326736 8.300920 4.374497 15 6 0 -1.318701 7.078938 3.456057 16 6 0 -1.448765 7.870858 5.806363 17 6 0 -2.170524 7.335314 8.065275 18 6 0 -0.857553 7.037457 7.785315 19 6 0 2.915107 4.670732 11.335694 20 6 0 0.108675 6.436235 8.706034 21 6 0 -0.194191 6.258743 10.065181 22 6 0 0.719036 5.681231 10.929141 23 6 0 1.971684 5.266092 10.449585 24 6 0 2.287110 5.443053 9.094344 25 6 0 1.364471 6.020942 8.238144 26 6 0 0.049913 9.654876 2.729940 27 6 0 1.163276 9.349316 1.945661 28 6 0 1.254499 9.840059 0.651755 29 6 0 0.270364 10.638429 0.087966 30 6 0 -0.844836 10.950457 0.858250 31 6 0 -0.933666 10.458451 2.150267 32 1 0 4.084449 11.803678 5.873711 33 1 0 0.795097 12.523364 3.432336 34 1 0 1.005791 7.998794 5.287450 35 1 0 -2.192917 8.924983 4.133593 36 1 0 -2.719579 7.173680 8.981669 37 1 0 -1.152895 6.586225 10.456009 38 1 0 0.476133 5.550641 11.978354 39 1 0 3.255056 5.123781 8.722624 40 1 0 1.606998 6.152042 7.189208 41 1 0 1.956170 8.737942 2.357365 42 1 0 0.379449 11.004643 -0.926229 43 1 0 -1.645161 11.571272 0.471771 44 1 0 -0.926869 11.022083 4.909183 45 1 0 -0.150086 10.033751 6.160177 46 1 0 -0.428881 6.473534 3.643232 47 1 0 -2.202807 6.459533 3.624079 48 1 0 -1.310297 7.385147 2.406727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806883 0.000000 3 F 8.724063 5.428435 0.000000 4 O 4.671856 4.240886 4.787675 0.000000 5 N 5.407832 3.858840 5.515954 2.845486 0.000000 6 N 5.939364 5.171271 6.098872 3.086461 1.358816 7 N 7.603834 5.282131 5.406061 4.451871 2.198740 8 N 2.567263 5.238095 7.480770 2.827244 4.393421 9 N 9.353307 12.681623 13.339161 9.112308 10.221967 10 C 7.213447 5.807144 5.982648 4.031445 2.081849 11 C 6.545557 3.976785 5.070860 3.773063 1.350838 12 C 4.032411 3.011454 5.800860 2.421289 1.444921 13 C 4.015489 2.878163 4.882065 1.407133 2.485945 14 C 2.843138 2.994585 5.899327 2.441372 3.840592 15 C 3.747145 3.830828 5.648095 2.922843 5.028726 16 C 1.745213 4.180180 7.194741 2.966200 4.258680 17 C 1.713311 6.237076 9.566548 5.029646 5.893823 18 C 2.548372 6.291589 8.849564 4.141077 5.341078 19 C 8.187732 11.554559 12.421567 8.071382 9.212387 20 C 3.981229 7.586090 9.579358 4.831153 6.067388 21 C 4.689736 8.695332 10.957653 6.189088 7.143503 22 C 6.064673 9.926508 11.775767 7.076632 8.052492 23 C 6.768208 10.194321 11.367403 6.860000 8.041928 24 C 6.303367 9.270453 10.044948 5.663795 7.101910 25 C 4.991820 7.941115 9.081761 4.515389 6.057776 26 C 5.229961 2.378803 3.627282 2.350408 2.974729 27 C 6.417856 3.629545 2.350101 2.638847 3.595774 28 C 7.580326 4.083522 1.344927 4.024677 4.593880 29 C 7.800330 3.621491 2.352580 4.937923 5.063898 30 C 6.860343 2.348709 3.610337 4.790140 4.641789 31 C 5.535343 1.360617 4.068142 3.678584 3.633512 32 H 8.019436 6.882080 6.608618 4.755068 3.123355 33 H 6.697926 3.355996 4.866639 4.253802 2.138568 34 H 4.191247 4.780541 5.739836 0.972824 3.179193 35 H 2.819566 2.260236 6.218392 3.358861 4.119502 36 H 2.446307 7.130590 10.643235 6.092665 6.804960 37 H 4.402427 8.712626 11.484519 6.709320 7.448123 38 H 6.757832 10.798319 12.835194 8.114526 8.944083 39 H 7.134241 9.709608 9.887690 5.824753 7.381122 40 H 4.942481 7.306916 8.050399 3.608844 5.471866 41 H 6.582956 4.518066 2.592540 2.241218 3.715447 42 H 8.834255 4.509752 2.593503 5.981174 6.025234 43 H 7.282319 2.558362 4.510282 5.759269 5.373094 44 H 4.030071 2.320532 6.147608 3.364203 2.076856 45 H 3.480330 3.857429 6.738129 2.713236 2.045242 46 H 4.248777 4.674904 5.556778 2.578174 5.143729 47 H 3.528299 4.405908 6.617237 3.917456 5.946238 48 H 4.635686 3.520696 4.910147 3.298984 5.223101 6 7 8 9 10 6 N 0.000000 7 N 2.276555 0.000000 8 N 4.482295 6.456668 0.000000 9 N 9.258493 11.392709 7.635680 0.000000 10 C 1.325833 1.359132 5.774577 10.086044 0.000000 11 C 2.215233 1.321398 5.674929 11.420403 2.082444 12 C 2.433783 3.608053 3.354463 10.032925 3.468555 13 C 3.293987 4.371103 2.988745 10.055059 4.259634 14 C 4.616940 5.865063 2.479731 10.061683 5.711084 15 C 5.714940 6.860997 3.167961 10.370619 6.725626 16 C 4.732160 6.422190 1.306081 8.896510 5.992830 17 C 6.045218 8.036220 2.310707 7.762133 7.367926 18 C 5.278365 7.394234 1.378793 6.864339 6.593728 19 C 8.317403 10.502550 6.483922 1.168773 9.225673 20 C 5.681881 7.923374 2.458145 5.400574 6.926967 21 C 6.695455 8.957360 3.739895 4.834943 7.910780 22 C 7.415908 9.689872 4.881575 3.514001 8.534390 23 C 7.262204 9.501513 5.091066 2.593444 8.281877 24 C 6.335780 8.530662 4.240369 3.517135 7.343110 25 C 5.482286 7.695733 2.856626 4.838962 6.615823 26 C 3.991852 4.271297 4.449994 11.415410 4.578095 27 C 4.333447 4.314613 5.235760 11.638541 4.648647 28 C 5.397744 4.841735 6.586448 12.968214 5.460761 29 C 6.091274 5.305241 7.244297 14.028201 6.141132 30 C 5.854370 5.265633 6.703497 13.853741 6.087394 31 C 4.872828 4.766987 5.366810 12.610877 5.354458 32 H 2.099538 2.148041 6.406148 9.827277 1.081223 33 H 3.243783 2.150243 6.149552 12.347352 3.144397 34 H 3.179453 4.941856 2.019528 8.226949 4.299440 35 H 5.108364 6.108742 3.322855 10.952993 6.139208 36 H 6.905909 8.918515 3.353707 7.713800 8.216853 37 H 7.130022 9.344524 4.087575 5.638862 8.373527 38 H 8.299540 10.562115 5.844800 3.492057 9.397461 39 H 6.525082 8.610947 4.877008 3.498344 7.403671 40 H 4.956619 7.068131 2.495785 5.654478 6.057392 41 H 4.120442 4.383480 4.998155 10.861601 4.447139 42 H 7.027488 6.009503 8.320435 15.041293 6.948087 43 H 6.652297 5.946214 7.452682 14.745240 6.862031 44 H 3.265182 3.986730 4.030904 10.921345 4.127529 45 H 2.513303 4.205346 2.728841 9.155860 3.751587 46 H 5.596354 6.881026 2.984673 9.649003 6.593649 47 H 6.631652 7.865588 3.468783 10.541008 7.705334 48 H 6.042442 6.841899 4.175703 11.335773 6.900749 11 12 13 14 15 11 C 0.000000 12 C 2.530897 0.000000 13 C 3.343920 1.550103 0.000000 14 C 4.761749 2.543719 1.563156 0.000000 15 C 5.830702 3.905338 2.547012 1.528672 0.000000 16 C 5.428881 2.942861 2.519370 1.500029 2.483544 17 C 7.178909 4.724175 4.804867 3.907200 4.694275 18 C 6.673139 4.342927 4.276799 3.667444 4.353946 19 C 10.445442 8.947285 8.962929 8.923551 9.263545 20 C 7.411904 5.328760 5.298807 4.929469 5.478387 21 C 8.489285 6.433242 6.577767 6.151181 6.754092 22 C 9.375040 7.507738 7.645250 7.349238 7.871018 23 C 9.319254 7.658354 7.663539 7.549599 7.938670 24 C 8.348480 6.757911 6.599664 6.595774 6.889722 25 C 7.346112 5.544273 5.332751 5.231507 5.584544 26 C 3.214787 2.507450 1.520200 2.536322 3.005962 27 C 3.590718 3.564437 2.532478 3.632979 3.687293 28 C 4.218689 4.698381 3.805747 4.784405 4.702049 29 C 4.523803 5.057266 4.347384 5.137025 5.151616 30 C 4.225446 4.376034 3.844201 4.429025 4.686343 31 C 3.574663 3.100735 2.556408 3.123563 3.643412 32 H 3.125895 4.454238 5.186250 6.617996 7.573787 33 H 1.082271 2.865847 3.538162 4.818597 5.840418 34 H 4.315767 2.618003 1.926481 2.522983 3.098936 35 H 4.883066 2.759208 2.165876 1.094422 2.152020 36 H 8.086322 5.671102 5.859253 4.943351 5.701212 37 H 8.786537 6.630592 6.888295 6.321011 7.019229 38 H 10.261064 8.400128 8.623189 8.284504 8.842322 39 H 8.547602 7.184164 6.924676 7.070589 7.244213 40 H 6.705648 4.994141 4.574823 4.598594 4.832729 41 H 3.891039 3.804386 2.727672 3.877793 3.831997 42 H 5.345329 6.102072 5.430804 6.190225 6.123668 43 H 4.882297 5.057007 4.691993 5.101751 5.403111 44 H 2.753179 1.092771 2.188242 2.801877 4.220605 45 H 3.320858 1.092541 2.178120 2.752428 4.172391 46 H 6.005923 4.194513 2.768649 2.163384 1.092396 47 H 6.794764 4.709766 3.505117 2.172863 1.092490 48 H 5.793238 4.232127 2.805969 2.170490 1.093128 16 17 18 19 20 16 C 0.000000 17 C 2.431136 0.000000 18 C 2.227182 1.375132 0.000000 19 C 7.736775 6.607517 5.695573 0.000000 20 C 3.590523 2.532521 1.463826 4.231805 0.000000 21 C 4.723388 3.010734 2.498846 3.715336 1.403749 22 C 5.978016 4.391728 3.769432 2.451352 2.425855 23 C 6.328016 5.208118 4.270907 1.424672 2.807135 24 C 5.537311 4.950771 3.760929 2.452450 2.425443 25 C 4.153318 3.775400 2.485106 3.717843 1.403002 26 C 3.859163 6.227079 5.764650 10.349398 6.787990 27 C 4.890156 7.253971 6.597727 10.636296 7.436456 28 C 6.144541 8.541944 7.950033 11.984412 8.818750 29 C 6.581408 8.972511 8.572536 13.004595 9.589353 30 C 5.859393 8.171163 7.955875 12.780804 9.103576 31 C 4.508659 6.802288 6.592629 11.518803 7.761622 32 H 6.788820 7.993367 7.127024 9.059776 7.255224 33 H 5.684781 7.561408 7.195474 11.341135 8.083082 34 H 2.512069 4.271475 3.261219 7.162594 3.864341 35 H 2.112606 4.240952 4.322155 9.801063 5.691960 36 H 3.490500 1.080448 2.217423 6.599688 2.935783 37 H 4.832910 2.704128 2.724599 4.581660 2.162514 38 H 6.868923 5.049954 4.644450 2.671301 3.409894 39 H 6.178749 5.895753 4.631874 2.673753 3.409183 40 H 3.768856 4.054293 2.685761 4.593340 2.150930 41 H 4.923516 7.181727 6.345969 9.903139 7.001192 42 H 7.647926 10.040591 9.651929 14.032204 10.664153 43 H 6.495345 8.710949 8.640817 13.654242 9.861421 44 H 3.317760 5.009976 4.914691 9.818375 6.043049 45 H 2.547520 3.872096 3.481286 8.058744 4.414801 46 H 2.769804 4.830160 4.202216 8.579413 5.091397 47 H 2.706064 4.526837 4.411302 9.426657 5.582988 48 H 3.436948 5.723778 5.408796 10.244440 6.526498 21 22 23 24 25 21 C 0.000000 22 C 1.383449 0.000000 23 C 2.413325 1.404080 0.000000 24 C 2.786527 2.425297 1.402672 0.000000 25 C 2.413305 2.788091 2.414327 1.385025 0.000000 26 C 8.086969 9.135889 9.085568 7.952996 6.728585 27 C 8.793234 9.713656 9.467998 8.223477 7.121370 28 C 10.175319 11.099875 10.836651 9.574824 8.494178 29 C 10.906067 11.929216 11.794900 10.591225 9.430995 30 C 10.353892 11.473154 11.499500 10.391045 9.145709 31 C 8.990564 10.130246 10.211774 9.151384 7.876241 32 H 8.162199 8.623673 8.254843 7.352582 6.813873 33 H 9.177080 10.150007 10.163372 9.187777 8.105644 34 H 5.224409 6.105899 5.920157 4.760886 3.570315 35 H 6.803490 8.073467 8.403758 7.536812 6.159205 36 H 2.896324 4.224230 5.272724 5.298557 4.308260 37 H 1.085865 2.132368 3.392018 3.872287 3.402293 38 H 2.147318 1.084852 2.157492 3.407158 3.872918 39 H 3.871421 3.407472 2.156314 1.084910 2.148006 40 H 3.395127 3.872626 3.398229 2.143539 1.084561 41 H 8.377405 9.184189 8.805567 7.506843 6.505057 42 H 11.985980 13.000147 12.840379 11.618190 10.478229 43 H 11.061726 12.232685 12.344782 11.285680 10.009026 44 H 7.057659 8.214231 8.498770 7.679246 6.429902 45 H 5.431545 6.514815 6.755109 5.968565 4.765970 46 H 6.429824 7.418215 7.317586 6.176821 4.953198 47 H 6.750011 7.906127 8.089389 7.149572 5.848712 48 H 7.820894 8.924856 8.941440 7.838194 6.559030 26 27 28 29 30 26 C 0.000000 27 C 1.395721 0.000000 28 C 2.409185 1.386846 0.000000 29 C 2.827720 2.431077 1.387002 0.000000 30 C 2.445880 2.789018 2.383869 1.390816 0.000000 31 C 1.396131 2.381010 2.723236 2.394820 1.385376 32 H 5.547804 5.476013 6.255656 7.027083 7.083832 33 H 3.045798 3.524250 3.891376 3.874679 3.433560 34 H 3.193300 3.607806 4.994174 5.877343 5.635152 35 H 2.744681 4.028788 4.984500 5.036938 4.080164 36 H 7.273964 8.325586 9.606787 10.002110 9.152521 37 H 8.399732 9.242583 10.606902 11.222403 10.547909 38 H 10.127170 10.749746 12.136590 12.934808 12.432203 39 H 8.167988 8.255782 9.559521 10.671320 10.611675 40 H 5.880428 6.157454 7.514255 8.505405 8.313682 41 H 2.147881 1.082571 2.148514 3.406460 3.871460 42 H 3.911270 3.406206 2.147557 1.083791 2.164757 43 H 3.412503 3.872564 3.381941 2.164888 1.084112 44 H 2.751811 3.993660 4.927600 4.982438 4.052396 45 H 3.456888 4.467160 5.687978 6.116712 5.425261 46 H 3.344290 3.699572 4.807930 5.520436 5.288854 47 H 4.010542 4.743253 5.675882 6.006983 5.446310 48 H 2.665766 3.192038 3.960392 4.296393 3.914827 31 32 33 34 35 31 C 0.000000 32 H 6.391803 0.000000 33 H 2.982647 4.159098 0.000000 34 H 4.433207 4.929399 4.894647 0.000000 35 H 2.805498 7.121812 4.729517 3.524336 0.000000 36 H 7.787636 8.797221 8.471550 5.310975 5.181533 37 H 9.166654 8.697645 9.400865 5.776615 6.820878 38 H 11.075443 9.454474 11.034266 7.144382 8.947083 39 H 9.444574 7.309256 9.422971 5.012516 8.073955 40 H 7.098666 6.309460 7.440901 2.718203 5.609397 41 H 3.369598 5.127670 4.102813 3.167800 4.517177 42 H 3.389310 7.784899 4.634260 6.930889 6.045151 43 H 2.135871 7.878033 3.953010 6.555982 4.551024 44 H 2.815909 5.162800 2.720310 3.608121 2.569484 45 H 4.107767 4.598477 3.812173 2.497750 3.083758 46 H 4.285244 7.331821 6.176005 2.662358 3.059719 47 H 4.446818 8.552795 6.767144 3.928260 2.517568 48 H 3.106899 7.787597 5.646754 3.746918 2.476323 36 37 38 39 40 36 H 0.000000 37 H 2.230085 0.000000 38 H 4.671932 2.458394 0.000000 39 H 6.321824 4.957156 4.301674 0.000000 40 H 4.793322 4.298547 4.957464 2.474829 0.000000 41 H 8.257782 8.937796 10.242696 7.434096 5.491403 42 H 11.065564 12.305520 14.010130 11.659932 9.534932 43 H 9.639064 11.170408 13.158622 11.561092 9.223261 44 H 5.882955 7.105997 9.048661 8.174399 5.944434 45 H 4.768974 5.598680 7.371676 6.501456 4.383367 46 H 5.851189 6.852066 8.434751 6.418212 4.101476 47 H 5.429626 6.913293 8.820244 7.587336 5.226788 48 H 6.727604 8.090363 9.908218 8.114603 5.736138 41 42 43 44 45 41 H 0.000000 42 H 4.290218 0.000000 43 H 4.955079 2.524781 0.000000 44 H 4.476717 5.979866 4.528595 0.000000 45 H 4.536168 7.172182 6.079242 1.773465 0.000000 46 H 3.531213 6.485701 6.125719 4.747623 4.368967 47 H 4.908442 6.930467 6.031408 4.908806 4.839472 48 H 3.535859 5.202364 4.623833 4.431321 4.738098 46 47 48 46 H 0.000000 47 H 1.774085 0.000000 48 H 1.771123 1.770672 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): 0.2372483 0.0718580 0.0647730 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 3123.8816986409 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 : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-22563.chk" B after Tr= -0.000121 0.000140 -0.000056 Rot= 1.000000 -0.000002 -0.000002 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40230732. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1643 1449. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2197 1147. Error on total polarization charges = 0.00496 SCF Done: E(RM06L) = -1795.27804790 A.U. after 7 cycles NFock= 7 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 -0.000001543 0.000008449 0.000003047 2 9 0.000009199 -0.000001418 -0.000006124 3 9 0.000021134 -0.000002788 -0.000012872 4 8 0.000005861 0.000002540 -0.000005156 5 7 -0.000011756 0.000051343 -0.000004513 6 7 0.000014050 -0.000010013 0.000011935 7 7 0.000017782 0.000013695 -0.000004837 8 7 -0.000011597 0.000002131 0.000004343 9 7 -0.000004928 -0.000010048 -0.000002563 10 6 -0.000019841 -0.000003225 0.000001617 11 6 -0.000005552 -0.000036868 0.000010416 12 6 -0.000005398 -0.000044653 -0.000013447 13 6 -0.000009217 0.000046374 -0.000017308 14 6 -0.000014384 -0.000026137 -0.000000905 15 6 0.000021061 0.000009786 0.000009863 16 6 0.000014926 -0.000002809 -0.000010602 17 6 -0.000001023 -0.000004303 -0.000013632 18 6 0.000011176 -0.000005922 0.000007050 19 6 0.000024351 0.000013325 0.000010908 20 6 0.000009511 -0.000004724 0.000003955 21 6 0.000002055 0.000004814 -0.000023677 22 6 0.000023587 -0.000012804 -0.000004161 23 6 -0.000019496 -0.000002310 -0.000003111 24 6 0.000003688 -0.000005377 0.000011479 25 6 -0.000023376 0.000008572 0.000003546 26 6 -0.000003395 -0.000013281 0.000006334 27 6 0.000006771 0.000001295 -0.000001565 28 6 -0.000035246 0.000011867 0.000029985 29 6 0.000012878 -0.000003732 -0.000009330 30 6 -0.000000253 -0.000002204 0.000001777 31 6 -0.000015780 0.000005192 0.000017813 32 1 0.000000380 0.000004603 0.000001037 33 1 -0.000003417 0.000009894 0.000002961 34 1 0.000000099 -0.000005772 0.000007025 35 1 -0.000002750 -0.000001252 -0.000000574 36 1 0.000001327 -0.000004959 -0.000001902 37 1 -0.000002843 -0.000000372 -0.000002652 38 1 0.000004561 -0.000003065 -0.000003611 39 1 -0.000002880 0.000000524 0.000004335 40 1 -0.000002071 0.000003033 -0.000002926 41 1 0.000001812 0.000002046 -0.000002267 42 1 -0.000002600 0.000003292 0.000002392 43 1 -0.000001131 0.000001439 -0.000001086 44 1 -0.000005125 0.000009376 -0.000003750 45 1 0.000007887 -0.000001359 0.000003288 46 1 -0.000004832 -0.000002307 -0.000004331 47 1 -0.000006366 -0.000005687 -0.000001740 48 1 0.000002708 0.000003801 0.000003539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051343 RMS 0.000012254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025584 RMS 0.000005756 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= -6.81D-08 DEPred=-7.49D-08 R= 9.10D-01 Trust test= 9.10D-01 RLast= 2.45D-03 DXMaxT set to 3.16D-01 ITU= 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00149 0.00280 0.00363 0.00704 0.00943 Eigenvalues --- 0.01053 0.01192 0.01272 0.01510 0.01623 Eigenvalues --- 0.01725 0.01804 0.01874 0.02042 0.02047 Eigenvalues --- 0.02112 0.02123 0.02133 0.02150 0.02173 Eigenvalues --- 0.02174 0.02200 0.02208 0.02211 0.02217 Eigenvalues --- 0.02231 0.02236 0.02244 0.02257 0.02259 Eigenvalues --- 0.02308 0.02394 0.02409 0.02484 0.02625 Eigenvalues --- 0.03197 0.04368 0.04608 0.04978 0.05144 Eigenvalues --- 0.05486 0.05581 0.05669 0.05808 0.06003 Eigenvalues --- 0.07097 0.08206 0.08389 0.09486 0.12650 Eigenvalues --- 0.15248 0.15766 0.15971 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16007 Eigenvalues --- 0.16011 0.16018 0.16143 0.16351 0.16760 Eigenvalues --- 0.18777 0.18961 0.20534 0.22037 0.22357 Eigenvalues --- 0.22509 0.22976 0.23360 0.23471 0.23683 Eigenvalues --- 0.24407 0.24523 0.24739 0.24954 0.24989 Eigenvalues --- 0.24994 0.25047 0.25258 0.25954 0.26128 Eigenvalues --- 0.26332 0.28748 0.29394 0.29602 0.30024 Eigenvalues --- 0.31333 0.32722 0.33707 0.34377 0.34485 Eigenvalues --- 0.34521 0.34578 0.34812 0.34979 0.35259 Eigenvalues --- 0.35388 0.35414 0.35452 0.35500 0.35537 Eigenvalues --- 0.35672 0.35750 0.35949 0.36119 0.36755 Eigenvalues --- 0.38055 0.39334 0.41466 0.42000 0.42270 Eigenvalues --- 0.43085 0.43194 0.44598 0.45181 0.46422 Eigenvalues --- 0.46578 0.46675 0.46902 0.46966 0.47263 Eigenvalues --- 0.47625 0.48026 0.49355 0.50224 0.51589 Eigenvalues --- 0.52392 0.53202 0.53660 0.55393 0.58555 Eigenvalues --- 0.63158 0.65360 1.22458 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.01841540D-07. 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=F Rises=F RFO-DIIS coefs: 1.61442 -0.52101 0.11038 -0.14199 -0.14046 RFO-DIIS coefs: 0.06059 0.01807 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00059481 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29797 0.00000 0.00004 -0.00001 0.00003 3.29800 R2 3.23769 -0.00000 -0.00003 0.00002 -0.00002 3.23767 R3 2.57119 -0.00001 -0.00003 -0.00000 -0.00003 2.57116 R4 2.54154 0.00003 0.00004 0.00001 0.00004 2.54158 R5 2.65910 0.00001 0.00003 -0.00001 0.00001 2.65911 R6 1.83837 0.00001 0.00000 0.00001 0.00001 1.83838 R7 2.56779 0.00001 -0.00000 0.00003 0.00002 2.56781 R8 2.55271 -0.00002 -0.00001 -0.00002 -0.00002 2.55269 R9 2.73050 0.00001 0.00008 -0.00002 0.00006 2.73056 R10 2.50546 -0.00000 -0.00001 -0.00000 -0.00001 2.50545 R11 2.56839 0.00000 0.00003 -0.00001 0.00002 2.56840 R12 2.49708 0.00001 0.00002 0.00000 0.00003 2.49711 R13 2.46814 -0.00000 0.00002 -0.00001 0.00001 2.46814 R14 2.60554 -0.00000 0.00001 -0.00001 -0.00000 2.60554 R15 2.20866 -0.00000 0.00002 -0.00001 0.00001 2.20867 R16 2.04322 0.00000 -0.00001 0.00001 -0.00000 2.04321 R17 2.04520 0.00000 -0.00003 0.00002 -0.00001 2.04519 R18 2.92927 -0.00002 0.00006 -0.00008 -0.00002 2.92925 R19 2.06504 0.00001 -0.00005 0.00005 -0.00000 2.06504 R20 2.06460 0.00000 -0.00003 0.00002 -0.00001 2.06459 R21 2.95394 0.00001 0.00009 0.00003 0.00012 2.95405 R22 2.87276 -0.00002 -0.00001 -0.00007 -0.00008 2.87268 R23 2.88877 -0.00001 -0.00005 -0.00002 -0.00007 2.88870 R24 2.83464 -0.00001 -0.00002 -0.00001 -0.00004 2.83461 R25 2.06816 0.00000 -0.00004 0.00002 -0.00002 2.06814 R26 2.06433 -0.00000 -0.00000 -0.00001 -0.00002 2.06431 R27 2.06451 0.00001 -0.00002 0.00003 0.00001 2.06452 R28 2.06571 -0.00000 -0.00000 -0.00001 -0.00001 2.06570 R29 2.59862 0.00000 0.00001 -0.00001 0.00001 2.59863 R30 2.04175 -0.00000 -0.00001 -0.00000 -0.00001 2.04174 R31 2.76623 -0.00000 0.00002 -0.00001 0.00001 2.76624 R32 2.69224 0.00002 -0.00006 0.00006 -0.00000 2.69224 R33 2.65270 -0.00002 0.00004 -0.00005 -0.00001 2.65269 R34 2.65129 -0.00002 0.00005 -0.00007 -0.00002 2.65127 R35 2.61434 0.00002 0.00000 0.00003 0.00003 2.61437 R36 2.05199 0.00000 -0.00003 0.00002 -0.00001 2.05198 R37 2.65333 -0.00002 0.00003 -0.00005 -0.00002 2.65330 R38 2.05007 -0.00000 -0.00001 -0.00000 -0.00002 2.05006 R39 2.65067 -0.00001 0.00003 -0.00003 -0.00000 2.65066 R40 2.61732 0.00001 -0.00000 0.00003 0.00003 2.61734 R41 2.05018 -0.00001 -0.00001 -0.00001 -0.00002 2.05016 R42 2.04952 0.00000 -0.00001 0.00001 0.00000 2.04952 R43 2.63753 -0.00000 0.00001 -0.00001 0.00001 2.63754 R44 2.63831 0.00000 -0.00002 0.00000 -0.00001 2.63829 R45 2.62076 -0.00001 -0.00001 -0.00002 -0.00002 2.62074 R46 2.04576 0.00000 0.00002 -0.00000 0.00001 2.04578 R47 2.62105 -0.00001 0.00002 -0.00002 0.00000 2.62106 R48 2.62826 0.00000 -0.00003 0.00002 -0.00001 2.62825 R49 2.04807 -0.00000 0.00001 -0.00000 0.00000 2.04807 R50 2.61798 0.00000 0.00002 0.00000 0.00002 2.61800 R51 2.04867 0.00000 -0.00001 0.00001 -0.00000 2.04867 A1 1.55896 -0.00000 -0.00001 -0.00001 -0.00002 1.55894 A2 1.86158 0.00000 -0.00000 0.00005 0.00005 1.86163 A3 1.91422 0.00000 0.00003 -0.00002 0.00000 1.91423 A4 2.10198 -0.00001 -0.00010 -0.00002 -0.00012 2.10187 A5 2.26346 0.00001 0.00007 0.00003 0.00009 2.26356 A6 1.77478 -0.00001 -0.00002 0.00001 -0.00001 1.77476 A7 1.77922 -0.00001 -0.00003 -0.00001 -0.00003 1.77919 A8 1.95603 0.00001 -0.00005 0.00005 0.00000 1.95604 A9 2.02389 0.00001 0.00003 0.00000 0.00003 2.02392 A10 2.11370 -0.00000 -0.00002 0.00002 -0.00000 2.11370 A11 2.14557 -0.00001 -0.00000 -0.00002 -0.00003 2.14554 A12 1.93259 0.00001 -0.00000 0.00002 0.00002 1.93261 A13 2.14061 0.00000 -0.00004 0.00001 -0.00002 2.14059 A14 2.20994 -0.00001 0.00004 -0.00004 0.00000 2.20994 A15 1.95748 0.00001 -0.00000 -0.00002 -0.00002 1.95745 A16 1.90350 -0.00000 0.00007 -0.00003 0.00003 1.90353 A17 1.86038 -0.00001 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-0.00110 D115 -0.00099 0.00000 -0.00002 0.00006 0.00004 -0.00095 D116 3.13897 0.00000 -0.00001 0.00001 -0.00001 3.13896 D117 0.00050 -0.00000 0.00000 -0.00002 -0.00002 0.00047 D118 3.13996 -0.00000 -0.00002 -0.00004 -0.00005 3.13991 D119 -3.13944 0.00000 -0.00001 0.00003 0.00002 -3.13942 D120 0.00002 -0.00000 -0.00002 0.00002 -0.00001 0.00002 D121 3.12684 -0.00000 -0.00001 0.00000 -0.00001 3.12682 D122 0.00028 -0.00000 0.00007 -0.00008 -0.00001 0.00027 D123 -0.01268 -0.00000 0.00000 0.00001 0.00002 -0.01266 D124 -3.13923 -0.00000 0.00008 -0.00007 0.00002 -3.13922 Item Value Threshold Converged? Maximum Force 0.000026 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.003218 0.000006 NO RMS Displacement 0.000595 0.000004 NO Predicted change in Energy=-4.603614D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.940060 8.026164 6.699206 2 9 0 -2.030771 10.798317 2.879782 3 9 0 2.339188 9.531212 -0.080940 4 8 0 1.112649 8.394806 4.405191 5 7 0 1.139811 11.166274 5.048726 6 7 0 2.192740 10.891565 5.862535 7 7 0 2.720225 12.545745 4.390037 8 7 0 -0.473075 7.344868 6.497289 9 7 0 3.687104 4.180316 12.063474 10 6 0 3.103118 11.749148 5.422554 11 6 0 1.479478 12.142851 4.179443 12 6 0 -0.070175 10.380345 5.127041 13 6 0 -0.040726 9.164554 4.165910 14 6 0 -1.326705 8.300568 4.374315 15 6 0 -1.318102 7.078519 3.456031 16 6 0 -1.448630 7.870837 5.806269 17 6 0 -2.170083 7.336473 8.065540 18 6 0 -0.857338 7.037807 7.785360 19 6 0 2.915056 4.670298 11.335527 20 6 0 0.108797 6.436349 8.706033 21 6 0 -0.193838 6.259327 10.065285 22 6 0 0.719334 5.681613 10.929196 23 6 0 1.971680 5.265806 10.449467 24 6 0 2.286877 5.442260 9.094108 25 6 0 1.364292 6.020362 8.237973 26 6 0 0.049788 9.654895 2.729855 27 6 0 1.163322 9.349595 1.945713 28 6 0 1.254587 9.840361 0.651833 29 6 0 0.270326 10.638485 0.087909 30 6 0 -0.845027 10.950269 0.858061 31 6 0 -0.933900 10.458253 2.150083 32 1 0 4.083885 11.803413 5.874430 33 1 0 0.795141 12.523449 3.432363 34 1 0 1.005858 7.999107 5.287469 35 1 0 -2.193066 8.924299 4.133233 36 1 0 -2.719009 7.175383 8.982103 37 1 0 -1.152313 6.587312 10.456238 38 1 0 0.476612 5.551397 11.978489 39 1 0 3.254582 5.122450 8.722254 40 1 0 1.606612 6.151103 7.188944 41 1 0 1.956309 8.738370 2.357478 42 1 0 0.379447 11.004738 -0.926269 43 1 0 -1.645423 11.570925 0.471477 44 1 0 -0.927359 11.022065 4.908921 45 1 0 -0.150685 10.033805 6.160029 46 1 0 -0.428392 6.473108 3.643661 47 1 0 -2.202308 6.459132 3.623626 48 1 0 -1.309195 7.384712 2.406706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806209 0.000000 3 F 8.723875 5.428441 0.000000 4 O 4.671493 4.240852 4.787607 0.000000 5 N 5.406452 3.859054 5.515923 2.845331 0.000000 6 N 5.937692 5.171417 6.098926 3.086139 1.358827 7 N 7.602480 5.282645 5.405759 4.451384 2.198754 8 N 2.567284 5.238232 7.480776 2.827324 4.393504 9 N 9.353353 12.681964 13.339255 9.112575 10.222475 10 C 7.211827 5.807459 5.982581 4.030955 2.081841 11 C 6.544359 3.977277 5.070564 3.772713 1.350825 12 C 4.031143 3.011446 5.800786 2.421260 1.444951 13 C 4.014930 2.878121 4.882024 1.407139 2.485943 14 C 2.843120 2.994676 5.899369 2.441369 3.840677 15 C 3.747928 3.831039 5.648153 2.922682 5.028693 16 C 1.745229 4.180114 7.194695 2.966094 4.258380 17 C 1.713302 6.236654 9.566375 5.029368 5.892702 18 C 2.548394 6.291508 8.849492 4.140994 5.340600 19 C 8.187777 11.554802 12.421587 8.071567 9.212658 20 C 3.981255 7.586153 9.579337 4.831202 6.067213 21 C 4.689769 8.695298 10.957523 6.189010 7.143011 22 C 6.064726 9.926571 11.775671 7.076634 8.052219 23 C 6.768251 10.194529 11.367419 6.860164 8.042110 24 C 6.303410 9.270775 10.045086 5.664122 7.102479 25 C 4.991842 7.941379 9.081894 4.515697 6.058225 26 C 5.229503 2.378785 3.627287 2.350372 2.974824 27 C 6.417547 3.629533 2.350099 2.638792 3.595770 28 C 7.580046 4.083505 1.344949 4.024609 4.593897 29 C 7.800004 3.621485 2.352606 4.937867 5.064017 30 C 6.859922 2.348709 3.610356 4.790096 4.641973 31 C 5.534823 1.360599 4.068165 3.678544 3.633689 32 H 8.017710 6.882380 6.608577 4.754525 3.123349 33 H 6.696982 3.356665 4.866298 4.253575 2.138540 34 H 4.190943 4.780549 5.739767 0.972829 3.178975 35 H 2.819373 2.260404 6.218434 3.358880 4.119787 36 H 2.446285 7.130052 10.643027 6.092349 6.803613 37 H 4.402456 8.712459 11.484304 6.709118 7.447276 38 H 6.757880 10.798315 12.835027 8.114453 8.943617 39 H 7.134274 9.710042 9.887940 5.825224 7.382065 40 H 4.942461 7.307259 8.050653 3.609361 5.472694 41 H 6.582725 4.518073 2.592503 2.241189 3.715401 42 H 8.833963 4.509743 2.593539 5.981120 6.025348 43 H 7.281897 2.558388 4.510290 5.759236 5.373311 44 H 4.028835 2.320557 6.147494 3.364203 2.076904 45 H 3.478786 3.857360 6.738082 2.713260 2.045204 46 H 4.249331 4.675314 5.557351 2.578306 5.143858 47 H 3.529739 4.405821 6.617149 3.917476 5.946247 48 H 4.636458 3.520962 4.909840 3.298418 5.222845 6 7 8 9 10 6 N 0.000000 7 N 2.276577 0.000000 8 N 4.482024 6.456531 0.000000 9 N 9.258813 11.392843 7.635698 0.000000 10 C 1.325828 1.359140 5.774244 10.086133 0.000000 11 C 2.215233 1.321411 5.674990 11.420749 2.082434 12 C 2.433739 3.608111 3.354702 10.033523 3.468535 13 C 3.293854 4.370988 2.988898 10.055389 4.259464 14 C 4.616770 5.865102 2.479731 10.061705 5.710940 15 C 5.714595 6.860832 3.167690 10.370136 6.725264 16 C 4.731547 6.421824 1.306086 8.896534 5.992240 17 C 6.043686 8.034983 2.310696 7.762180 7.366392 18 C 5.277469 7.393548 1.378793 6.864362 6.592784 19 C 8.317424 10.502402 6.483927 1.168780 9.225440 20 C 5.681307 7.922884 2.458156 5.400590 6.926256 21 C 6.694512 8.956520 3.739916 4.834951 7.909678 22 C 7.415226 9.689194 4.881604 3.513991 8.533494 23 C 7.262092 9.501291 5.091075 2.593450 8.281530 24 C 6.336154 8.530860 4.240368 3.517140 7.343255 25 C 5.482486 7.695829 2.856609 4.838975 6.615821 26 C 3.991903 4.271353 4.450075 11.415670 4.578138 27 C 4.333459 4.314399 5.235797 11.638728 4.648557 28 C 5.397831 4.841629 6.586475 12.968377 5.460798 29 C 6.091473 5.305465 7.244357 14.028417 6.141394 30 C 5.854591 5.266063 6.703593 13.854016 6.087746 31 C 4.872980 4.767352 5.366910 12.611165 5.354716 32 H 2.099533 2.148033 6.405658 9.827171 1.081222 33 H 3.243774 2.150253 6.149784 12.347769 3.144386 34 H 3.178947 4.941290 2.019638 8.227180 4.298785 35 H 5.108417 6.109112 3.322909 10.953104 6.139355 36 H 6.904129 8.917013 3.353691 7.713854 8.215040 37 H 7.128680 9.343354 4.087608 5.638864 8.372050 38 H 8.298637 10.561217 5.844827 3.492040 9.396326 39 H 6.525963 8.611559 4.876991 3.498348 7.404330 40 H 4.957307 7.068625 2.495709 5.654510 6.057869 41 H 4.120386 4.383032 4.998179 10.861761 4.446870 42 H 7.027710 6.009747 8.320496 15.041501 6.948387 43 H 6.652558 5.946786 7.452809 14.745553 6.862474 44 H 3.265184 3.986942 4.031261 10.922015 4.127615 45 H 2.513145 4.205335 2.729113 9.156561 3.751467 46 H 5.596115 6.880973 2.984151 9.648184 6.593377 47 H 6.631412 7.865467 3.468820 10.540835 7.705060 48 H 6.041881 6.841497 4.175351 11.335092 6.900155 11 12 13 14 15 11 C 0.000000 12 C 2.530967 0.000000 13 C 3.343868 1.550092 0.000000 14 C 4.761909 2.543803 1.563217 0.000000 15 C 5.830715 3.905336 2.546991 1.528635 0.000000 16 C 5.428672 2.942638 2.519261 1.500009 2.483632 17 C 7.177904 4.723298 4.804493 3.907161 4.694676 18 C 6.672692 4.342677 4.276719 3.667437 4.353969 19 C 10.445548 8.947711 8.963169 8.923557 9.263132 20 C 7.411676 5.328819 5.298884 4.929478 5.478224 21 C 8.488755 6.433065 6.577721 6.151194 6.754057 22 C 9.374677 7.507757 7.645300 7.349263 7.870876 23 C 9.319292 7.658714 7.663753 7.549609 7.938308 24 C 8.348876 6.758550 6.600026 6.595782 6.889203 25 C 7.346414 5.544821 5.333078 5.231506 5.584075 26 C 3.214848 2.507423 1.520158 2.536372 3.006022 27 C 3.590513 3.564380 2.532439 3.633016 3.687318 28 C 4.218539 4.698305 3.805692 4.784445 4.702131 29 C 4.523917 5.057216 4.347335 5.137085 5.151768 30 C 4.225773 4.376003 3.844157 4.429105 4.686545 31 C 3.574992 3.100705 2.556360 3.123637 3.643586 32 H 3.125882 4.454204 5.186042 6.617761 7.573291 33 H 1.082267 2.865938 3.538211 4.818945 5.840687 34 H 4.315396 2.617991 1.926525 2.523010 3.098780 35 H 4.883523 2.759418 2.165954 1.094414 2.151992 36 H 8.085083 5.670062 5.858815 4.943305 5.701701 37 H 8.785698 6.630118 6.888108 6.321032 7.019378 38 H 10.260512 8.400003 8.623163 8.284525 8.842250 39 H 8.548343 7.185056 6.925167 7.070587 7.243532 40 H 6.706288 4.994952 4.575298 4.598553 4.832048 41 H 3.890684 3.804366 2.727675 3.877820 3.831930 42 H 5.345434 6.102015 5.430756 6.190290 6.123841 43 H 4.882736 5.056991 4.691962 5.101859 5.403371 44 H 2.753391 1.092770 2.188271 2.802111 4.220797 45 H 3.320877 1.092537 2.178118 2.752437 4.172311 46 H 6.006081 4.194667 2.768919 2.163430 1.092387 47 H 6.794788 4.709794 3.505113 2.172810 1.092496 48 H 5.793028 4.231927 2.805646 2.170388 1.093123 16 17 18 19 20 16 C 0.000000 17 C 2.431119 0.000000 18 C 2.227188 1.375137 0.000000 19 C 7.736789 6.607567 5.695590 0.000000 20 C 3.590538 2.532538 1.463833 4.231816 0.000000 21 C 4.723418 3.010775 2.498864 3.715340 1.403742 22 C 5.978056 4.391790 3.769465 2.451338 2.425869 23 C 6.328033 5.208164 4.270925 1.424672 2.807146 24 C 5.537317 4.950806 3.760941 2.452447 2.425458 25 C 4.153308 3.775405 2.485094 3.717847 1.402994 26 C 3.859073 6.226752 5.764560 10.349568 6.788020 27 C 4.890083 7.253725 6.597644 10.636400 7.436461 28 C 6.144479 8.541714 7.949953 11.984492 8.818745 29 C 6.581363 8.972262 8.572471 13.004721 9.589374 30 C 5.859352 8.170866 7.955814 12.780984 9.103621 31 C 4.508588 6.801933 6.592546 11.518996 7.761663 32 H 6.788116 7.991660 7.125892 9.059309 7.254287 33 H 5.684781 7.560662 7.195244 11.341342 8.083035 34 H 2.511996 4.271225 3.261144 7.162752 3.864390 35 H 2.112585 4.240843 4.322158 9.801146 5.692009 36 H 3.490478 1.080444 2.217418 6.599753 2.935792 37 H 4.832955 2.704170 2.724619 4.581657 2.162501 38 H 6.868963 5.050016 4.644477 2.671281 3.409897 39 H 6.178739 5.895775 4.631873 2.673745 3.409187 40 H 3.768791 4.054250 2.685704 4.593360 2.150900 41 H 4.923453 7.181531 6.345898 9.903221 7.001196 42 H 7.647894 10.040364 9.651873 14.032323 10.664177 43 H 6.495336 8.710662 8.640782 13.654457 9.861494 44 H 3.317709 5.009211 4.914582 9.818878 6.043217 45 H 2.547202 3.870987 3.480957 8.059265 4.414879 46 H 2.769731 4.830310 4.201969 8.578670 5.090926 47 H 2.706451 4.527843 4.411784 9.426598 5.583241 48 H 3.436974 5.724147 5.408737 10.243837 6.526225 21 22 23 24 25 21 C 0.000000 22 C 1.383467 0.000000 23 C 2.413328 1.404068 0.000000 24 C 2.786527 2.425290 1.402670 0.000000 25 C 2.413284 2.788082 2.414328 1.385039 0.000000 26 C 8.086889 9.135889 9.085713 7.953274 6.728827 27 C 8.793127 9.713608 9.468084 8.223697 7.121567 28 C 10.175206 11.099815 10.836716 9.575016 8.494348 29 C 10.905985 11.929196 11.795007 10.591452 9.431191 30 C 10.353838 11.473174 11.499654 10.391316 9.145938 31 C 8.990500 10.130267 10.211938 9.151670 7.876482 32 H 8.160825 8.622488 8.254252 7.352539 6.813677 33 H 9.176762 10.149827 10.163532 9.188247 8.106045 34 H 5.224331 6.105896 5.920302 4.761195 3.570628 35 H 6.803545 8.073549 8.403838 7.536893 6.159264 36 H 2.896365 4.224302 5.272780 5.298599 4.308265 37 H 1.085860 2.132380 3.392014 3.872283 3.402269 38 H 2.147328 1.084843 2.157475 3.407143 3.872901 39 H 3.871411 3.407453 2.156305 1.084900 2.148016 40 H 3.395095 3.872618 3.398240 2.143564 1.084562 41 H 8.377295 9.184129 8.805636 7.507050 6.505250 42 H 11.985902 13.000125 12.840480 11.618408 10.478419 43 H 11.061705 12.232741 12.344968 11.285977 10.009275 44 H 7.057607 8.214362 8.499212 7.679930 6.430496 45 H 5.431350 6.514865 6.755555 5.969322 4.766626 46 H 6.429461 7.417733 7.316893 6.175978 4.952413 47 H 6.750469 7.906446 8.089394 7.149334 5.848534 48 H 7.820764 8.924591 8.940912 7.837486 6.558404 26 27 28 29 30 26 C 0.000000 27 C 1.395724 0.000000 28 C 2.409173 1.386833 0.000000 29 C 2.827714 2.431073 1.387005 0.000000 30 C 2.445874 2.789016 2.383864 1.390811 0.000000 31 C 1.396124 2.381014 2.723237 2.394829 1.385388 32 H 5.547831 5.475922 6.255719 7.027383 7.084207 33 H 3.045927 3.524065 3.891195 3.874776 3.433959 34 H 3.193289 3.607762 4.994117 5.877308 5.635139 35 H 2.744747 4.028829 4.984540 5.037002 4.080260 36 H 7.273570 8.325291 9.606507 10.001795 9.152138 37 H 8.399530 9.242371 10.606690 11.222218 10.547740 38 H 10.127097 10.749626 12.136457 12.934717 12.432155 39 H 8.168391 8.256127 9.559831 10.671661 10.612060 40 H 5.880794 6.157786 7.514544 8.505702 8.314001 41 H 2.147907 1.082578 2.148493 3.406453 3.871464 42 H 3.911265 3.406206 2.147568 1.083792 2.164749 43 H 3.412504 3.872561 3.381928 2.164870 1.084110 44 H 2.751781 3.993583 4.927486 4.982343 4.052333 45 H 3.456857 4.467126 5.687920 6.116661 5.425208 46 H 3.344766 3.700103 4.808518 5.521046 5.289435 47 H 4.010444 4.743167 5.675772 6.006847 5.446180 48 H 2.665518 3.191648 3.960148 4.296364 3.914965 31 32 33 34 35 31 C 0.000000 32 H 6.392056 0.000000 33 H 2.983095 4.159085 0.000000 34 H 4.433199 4.928642 4.894435 0.000000 35 H 2.805602 7.121881 4.730167 3.524394 0.000000 36 H 7.787192 8.795207 8.470577 5.310695 5.181396 37 H 9.166466 8.695887 9.400273 5.776422 6.820928 38 H 11.075394 9.453024 11.033913 7.144308 8.947160 39 H 9.444978 7.309796 9.423726 5.012950 8.074035 40 H 7.099005 6.309789 7.441585 2.718756 5.609415 41 H 3.369616 5.127380 4.102501 3.167762 4.517210 42 H 3.389317 7.785259 4.634324 6.930855 6.045215 43 H 2.135889 7.878510 3.953542 6.555986 4.551154 44 H 2.815868 5.162875 2.720548 3.608172 2.569889 45 H 4.107706 4.598333 3.812228 2.497788 3.083866 46 H 4.285755 7.331380 6.176431 2.662302 3.059753 47 H 4.446702 8.552408 6.767365 3.928387 2.517307 48 H 3.106985 7.786870 5.646841 3.746431 2.476379 36 37 38 39 40 36 H 0.000000 37 H 2.230120 0.000000 38 H 4.672007 2.458407 0.000000 39 H 6.321855 4.957141 4.301648 0.000000 40 H 4.793283 4.298506 4.957447 2.474868 0.000000 41 H 8.257553 8.937589 10.242566 7.434432 5.491749 42 H 11.065271 12.305341 14.010037 11.660263 9.535219 43 H 9.638679 11.170274 13.158612 11.561497 9.223588 44 H 5.881989 7.105658 9.048654 8.175305 5.945232 45 H 4.767700 5.598123 7.371564 6.502480 4.384305 46 H 5.851417 6.851884 8.434331 6.417218 4.100483 47 H 5.430771 6.914008 8.820676 7.586855 5.226303 48 H 6.728094 8.090453 9.908036 8.113695 5.735288 41 42 43 44 45 41 H 0.000000 42 H 4.290211 0.000000 43 H 4.955082 2.524750 0.000000 44 H 4.476680 5.979756 4.528550 0.000000 45 H 4.536185 7.172125 6.079194 1.773458 0.000000 46 H 3.531639 6.486335 6.126308 4.747932 4.368957 47 H 4.908375 6.930335 6.031302 4.908955 4.839502 48 H 3.535297 5.202386 4.624126 4.431390 4.737855 46 47 48 46 H 0.000000 47 H 1.774083 0.000000 48 H 1.771127 1.770662 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): 0.2372706 0.0718560 0.0647759 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 3123.9098897836 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 : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-22563.chk" B after Tr= -0.000698 0.000297 -0.000199 Rot= 1.000000 -0.000007 -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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3278. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3601 3353. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3278. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2342 1309. Error on total polarization charges = 0.00496 SCF Done: E(RM06L) = -1795.27804793 A.U. after 7 cycles NFock= 7 Conv=0.58D-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 0.000002720 -0.000013117 -0.000005338 2 9 0.000001086 -0.000001307 -0.000000405 3 9 0.000007590 0.000002182 -0.000005836 4 8 0.000004511 0.000002130 0.000000322 5 7 -0.000018497 0.000023134 0.000003083 6 7 0.000012050 0.000001642 0.000008975 7 7 0.000000983 0.000003773 0.000005075 8 7 -0.000014200 -0.000001540 -0.000002877 9 7 -0.000007912 0.000012211 -0.000008274 10 6 -0.000006950 -0.000002813 -0.000004139 11 6 -0.000005466 -0.000024272 0.000008037 12 6 0.000005226 -0.000026634 -0.000012996 13 6 -0.000011182 0.000027259 -0.000005632 14 6 0.000020522 -0.000001205 0.000008798 15 6 0.000002052 0.000001414 0.000008677 16 6 0.000002526 -0.000000263 0.000001798 17 6 0.000002690 0.000004534 -0.000001187 18 6 0.000002977 -0.000008729 0.000002574 19 6 0.000021666 -0.000025531 0.000013696 20 6 0.000007191 -0.000004195 0.000001690 21 6 0.000007509 -0.000003385 -0.000012273 22 6 0.000008699 -0.000000664 -0.000016844 23 6 -0.000007327 0.000008907 -0.000001556 24 6 -0.000010667 0.000005275 0.000005536 25 6 -0.000010373 0.000000632 0.000003128 26 6 0.000002578 -0.000008496 -0.000002286 27 6 0.000008800 -0.000004876 0.000000179 28 6 -0.000023769 0.000007970 0.000012837 29 6 0.000017439 -0.000001542 -0.000009417 30 6 -0.000001035 -0.000003429 0.000009033 31 6 -0.000010761 0.000009332 0.000001160 32 1 0.000001231 0.000004580 0.000002448 33 1 -0.000002337 0.000008567 -0.000003250 34 1 -0.000001172 -0.000004534 -0.000000303 35 1 -0.000004034 0.000005026 -0.000003386 36 1 0.000001127 -0.000002621 0.000002780 37 1 -0.000005444 0.000001153 -0.000000121 38 1 0.000002610 -0.000002983 0.000001788 39 1 0.000003247 -0.000000264 0.000001335 40 1 0.000000589 0.000001468 -0.000003246 41 1 -0.000002264 0.000006682 -0.000001233 42 1 -0.000001979 0.000001808 0.000002967 43 1 -0.000003676 0.000001020 -0.000000209 44 1 -0.000005602 0.000009605 -0.000005790 45 1 0.000005162 -0.000002906 0.000006168 46 1 -0.000000017 0.000001843 -0.000002142 47 1 -0.000001886 -0.000006205 -0.000001487 48 1 0.000003773 -0.000000635 -0.000001859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027259 RMS 0.000008325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016874 RMS 0.000004097 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 1 2 3 4 5 6 7 8 9 10 11 12 DE= -3.39D-08 DEPred=-4.60D-08 R= 7.36D-01 Trust test= 7.36D-01 RLast= 3.28D-03 DXMaxT set to 3.16D-01 ITU= 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00137 0.00256 0.00363 0.00691 0.00938 Eigenvalues --- 0.01052 0.01188 0.01292 0.01487 0.01627 Eigenvalues --- 0.01724 0.01805 0.01879 0.02046 0.02049 Eigenvalues --- 0.02123 0.02133 0.02149 0.02173 0.02174 Eigenvalues --- 0.02182 0.02205 0.02209 0.02216 0.02223 Eigenvalues --- 0.02230 0.02235 0.02254 0.02257 0.02269 Eigenvalues --- 0.02309 0.02384 0.02416 0.02487 0.03039 Eigenvalues --- 0.03241 0.04446 0.04661 0.04990 0.05443 Eigenvalues --- 0.05552 0.05627 0.05664 0.05788 0.05964 Eigenvalues --- 0.07097 0.08263 0.08386 0.09464 0.12659 Eigenvalues --- 0.15632 0.15876 0.15977 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16009 Eigenvalues --- 0.16020 0.16078 0.16147 0.16334 0.17055 Eigenvalues --- 0.18870 0.19213 0.20816 0.22037 0.22328 Eigenvalues --- 0.22495 0.23083 0.23356 0.23438 0.23875 Eigenvalues --- 0.24230 0.24554 0.24699 0.24934 0.24993 Eigenvalues --- 0.24995 0.25128 0.25283 0.25790 0.26100 Eigenvalues --- 0.26407 0.28632 0.29332 0.29676 0.30035 Eigenvalues --- 0.31347 0.32695 0.33703 0.34427 0.34490 Eigenvalues --- 0.34504 0.34571 0.34762 0.34939 0.35300 Eigenvalues --- 0.35397 0.35412 0.35456 0.35494 0.35539 Eigenvalues --- 0.35689 0.35773 0.35956 0.36179 0.37203 Eigenvalues --- 0.38222 0.39357 0.41473 0.42067 0.42272 Eigenvalues --- 0.42960 0.43315 0.44553 0.45192 0.46266 Eigenvalues --- 0.46471 0.46661 0.46744 0.46990 0.47208 Eigenvalues --- 0.47744 0.48079 0.49004 0.49448 0.52001 Eigenvalues --- 0.52289 0.53004 0.53571 0.55275 0.58784 Eigenvalues --- 0.63353 0.67703 1.23002 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-3.11247222D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.33421 -0.09117 -0.35776 0.11472 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00039645 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29800 -0.00000 0.00002 -0.00001 0.00000 3.29801 R2 3.23767 0.00000 -0.00000 -0.00000 -0.00001 3.23767 R3 2.57116 -0.00000 -0.00002 0.00000 -0.00002 2.57114 R4 2.54158 0.00001 0.00002 0.00001 0.00003 2.54162 R5 2.65911 0.00000 0.00001 0.00001 0.00002 2.65913 R6 1.83838 0.00000 0.00001 -0.00000 0.00001 1.83839 R7 2.56781 0.00001 0.00001 0.00002 0.00003 2.56784 R8 2.55269 -0.00001 -0.00002 -0.00001 -0.00003 2.55266 R9 2.73056 -0.00000 0.00003 -0.00000 0.00002 2.73058 R10 2.50545 -0.00000 -0.00000 -0.00000 -0.00001 2.50544 R11 2.56840 -0.00000 0.00001 -0.00001 -0.00000 2.56840 R12 2.49711 0.00000 0.00001 0.00000 0.00001 2.49712 R13 2.46814 -0.00001 0.00000 -0.00002 -0.00001 2.46813 R14 2.60554 -0.00000 -0.00000 -0.00000 -0.00000 2.60554 R15 2.20867 -0.00002 0.00000 -0.00001 -0.00001 2.20867 R16 2.04321 0.00000 0.00000 0.00001 0.00001 2.04322 R17 2.04519 0.00001 -0.00000 0.00001 0.00001 2.04520 R18 2.92925 -0.00001 -0.00002 -0.00002 -0.00004 2.92921 R19 2.06504 0.00001 0.00000 0.00002 0.00002 2.06506 R20 2.06459 0.00001 -0.00000 0.00001 0.00001 2.06460 R21 2.95405 -0.00000 0.00005 -0.00003 0.00001 2.95406 R22 2.87268 -0.00000 -0.00005 0.00002 -0.00002 2.87266 R23 2.88870 -0.00000 -0.00003 0.00000 -0.00002 2.88868 R24 2.83461 -0.00000 -0.00001 -0.00001 -0.00002 2.83459 R25 2.06814 0.00001 -0.00000 0.00001 0.00001 2.06815 R26 2.06431 -0.00000 -0.00001 -0.00000 -0.00001 2.06430 R27 2.06452 0.00001 0.00001 0.00001 0.00002 2.06453 R28 2.06570 0.00000 -0.00001 0.00001 0.00000 2.06570 R29 2.59863 -0.00000 0.00000 -0.00000 -0.00000 2.59863 R30 2.04174 0.00000 -0.00000 0.00001 0.00000 2.04175 R31 2.76624 -0.00001 0.00001 -0.00002 -0.00001 2.76623 R32 2.69224 0.00002 0.00001 0.00002 0.00003 2.69227 R33 2.65269 -0.00001 -0.00001 -0.00001 -0.00002 2.65266 R34 2.65127 -0.00001 -0.00002 -0.00001 -0.00003 2.65125 R35 2.61437 0.00000 0.00002 -0.00001 0.00001 2.61438 R36 2.05198 0.00001 -0.00000 0.00001 0.00001 2.05199 R37 2.65330 -0.00001 -0.00002 -0.00001 -0.00002 2.65328 R38 2.05006 0.00000 -0.00001 0.00001 0.00000 2.05006 R39 2.65066 -0.00001 -0.00001 -0.00001 -0.00001 2.65065 R40 2.61734 0.00000 0.00002 -0.00001 0.00001 2.61735 R41 2.05016 0.00000 -0.00001 0.00001 -0.00000 2.05016 R42 2.04952 0.00000 0.00000 0.00001 0.00001 2.04953 R43 2.63754 0.00000 0.00000 0.00000 0.00000 2.63754 R44 2.63829 0.00001 -0.00001 0.00001 0.00001 2.63830 R45 2.62074 -0.00000 -0.00001 0.00000 -0.00001 2.62072 R46 2.04578 -0.00001 0.00001 -0.00001 -0.00001 2.04577 R47 2.62106 -0.00001 -0.00000 -0.00002 -0.00002 2.62104 R48 2.62825 0.00001 -0.00000 0.00001 0.00001 2.62826 R49 2.04807 -0.00000 0.00000 -0.00001 -0.00000 2.04807 R50 2.61800 -0.00000 0.00001 -0.00001 0.00000 2.61801 R51 2.04867 0.00000 -0.00000 0.00001 0.00000 2.04868 A1 1.55894 0.00000 -0.00001 0.00001 -0.00000 1.55894 A2 1.86163 0.00000 0.00002 -0.00001 0.00001 1.86164 A3 1.91423 -0.00000 0.00000 -0.00000 -0.00000 1.91422 A4 2.10187 0.00000 -0.00006 0.00003 -0.00004 2.10183 A5 2.26356 -0.00000 0.00005 -0.00003 0.00002 2.26357 A6 1.77476 -0.00000 -0.00001 -0.00000 -0.00001 1.77475 A7 1.77919 0.00000 -0.00002 0.00001 -0.00001 1.77918 A8 1.95604 0.00001 0.00001 -0.00000 0.00001 1.95605 A9 2.02392 0.00000 0.00002 -0.00000 0.00001 2.02393 A10 2.11370 0.00000 -0.00000 0.00001 0.00001 2.11371 A11 2.14554 -0.00000 -0.00002 -0.00000 -0.00002 2.14552 A12 1.93261 0.00000 0.00001 -0.00000 0.00001 1.93262 A13 2.14059 0.00001 -0.00001 0.00003 0.00003 2.14061 A14 2.20994 -0.00001 -0.00001 -0.00003 -0.00004 2.20990 A15 1.95745 0.00001 -0.00001 0.00003 0.00002 1.95747 A16 1.90353 -0.00000 0.00001 -0.00003 -0.00002 1.90351 A17 1.86030 -0.00001 -0.00005 -0.00002 -0.00007 1.86023 A18 1.93022 -0.00000 0.00003 -0.00001 0.00002 1.93023 A19 1.91651 0.00000 0.00001 0.00000 0.00001 1.91653 A20 1.89356 0.00000 0.00001 0.00003 0.00004 1.89360 A21 1.91685 -0.00000 -0.00001 -0.00000 -0.00002 1.91683 A22 1.92760 -0.00000 -0.00002 -0.00005 -0.00006 1.92753 A23 1.86323 -0.00000 -0.00002 0.00004 0.00002 1.86325 A24 1.91262 -0.00000 0.00003 -0.00002 0.00001 1.91263 A25 1.91121 0.00000 0.00001 0.00004 0.00005 1.91126 A26 1.93179 -0.00000 0.00002 -0.00001 0.00001 1.93179 A27 1.93599 -0.00000 -0.00001 0.00000 -0.00001 1.93598 A28 1.93101 0.00001 -0.00004 0.00004 0.00000 1.93102 A29 1.88269 -0.00001 0.00001 -0.00002 -0.00001 1.88268 A30 1.92293 -0.00001 0.00005 -0.00006 -0.00001 1.92292 A31 1.90471 0.00000 -0.00000 0.00002 0.00001 1.90472 A32 1.88517 -0.00000 -0.00001 0.00002 0.00002 1.88518 A33 1.92246 -0.00000 0.00005 -0.00003 0.00003 1.92249 A34 1.93535 0.00000 -0.00001 0.00002 0.00001 1.93536 A35 1.93133 0.00000 -0.00005 0.00002 -0.00002 1.93130 A36 1.89508 -0.00000 0.00000 -0.00001 -0.00001 1.89507 A37 1.88965 -0.00000 0.00001 -0.00002 -0.00001 1.88964 A38 1.88879 -0.00000 -0.00001 0.00001 -0.00000 1.88879 A39 1.98608 -0.00000 -0.00000 -0.00000 -0.00000 1.98608 A40 2.13223 0.00000 -0.00003 0.00003 0.00000 2.13223 A41 2.16486 0.00000 0.00003 -0.00003 0.00000 2.16486 A42 1.93260 -0.00000 0.00002 -0.00002 0.00000 1.93261 A43 2.10391 0.00000 -0.00001 0.00001 0.00001 2.10392 A44 2.24652 -0.00000 -0.00001 0.00000 -0.00001 2.24651 A45 1.99108 -0.00000 -0.00002 0.00001 -0.00001 1.99108 A46 2.08878 -0.00000 0.00001 -0.00001 -0.00000 2.08878 A47 2.20328 0.00000 0.00001 0.00000 0.00001 2.20329 A48 2.11593 -0.00000 0.00001 -0.00001 0.00000 2.11594 A49 2.09742 -0.00000 -0.00000 -0.00000 -0.00000 2.09741 A50 2.06983 0.00000 -0.00001 0.00001 -0.00000 2.06983 A51 2.11183 -0.00000 0.00000 -0.00001 -0.00000 2.11182 A52 2.09536 -0.00000 -0.00001 0.00000 -0.00001 2.09535 A53 2.07594 0.00000 0.00001 0.00001 0.00001 2.07595 A54 2.09329 0.00000 0.00000 0.00001 0.00001 2.09330 A55 2.10184 0.00000 0.00000 -0.00000 0.00000 2.10184 A56 2.08804 -0.00000 -0.00001 -0.00001 -0.00002 2.08803 A57 2.09660 0.00001 0.00000 0.00001 0.00001 2.09661 A58 2.09989 0.00000 0.00000 0.00000 0.00001 2.09990 A59 2.08670 -0.00001 -0.00001 -0.00002 -0.00002 2.08668 A60 2.09452 0.00001 -0.00000 0.00001 0.00001 2.09453 A61 2.08811 -0.00001 -0.00001 -0.00001 -0.00002 2.08809 A62 2.10056 -0.00000 0.00001 -0.00000 0.00001 2.10056 A63 2.11019 -0.00000 0.00001 -0.00001 -0.00000 2.11019 A64 2.07931 -0.00000 -0.00002 0.00001 -0.00001 2.07930 A65 2.09367 0.00000 0.00001 0.00000 0.00001 2.09368 A66 2.10329 0.00000 -0.00001 0.00002 0.00000 2.10329 A67 2.13643 -0.00000 -0.00000 -0.00001 -0.00001 2.13642 A68 2.04282 0.00000 0.00001 -0.00000 0.00001 2.04283 A69 2.09354 -0.00000 -0.00001 -0.00001 -0.00001 2.09352 A70 2.08772 0.00000 0.00002 0.00001 0.00002 2.08774 A71 2.10187 0.00000 -0.00001 0.00000 -0.00001 2.10186 A72 2.07150 -0.00000 -0.00001 -0.00000 -0.00001 2.07149 A73 2.07489 -0.00001 0.00000 -0.00002 -0.00002 2.07488 A74 2.13679 0.00001 0.00001 0.00002 0.00003 2.13682 A75 2.06342 -0.00000 -0.00000 -0.00001 -0.00002 2.06340 A76 2.09841 0.00000 0.00001 0.00001 0.00002 2.09843 A77 2.12135 0.00000 -0.00000 0.00000 -0.00000 2.12135 A78 2.08089 0.00000 0.00000 0.00001 0.00001 2.08089 A79 2.12111 -0.00000 -0.00001 -0.00000 -0.00001 2.12110 A80 2.08119 -0.00000 0.00001 -0.00001 0.00000 2.08119 A81 2.08188 0.00000 0.00000 0.00000 0.00001 2.08188 A82 2.05230 0.00000 0.00001 0.00000 0.00001 2.05231 A83 2.14891 -0.00000 -0.00001 -0.00000 -0.00001 2.14890 A84 3.14001 -0.00000 0.00006 -0.00009 -0.00002 3.13999 A85 3.14350 -0.00001 -0.00015 -0.00013 -0.00028 3.14322 D1 -0.00071 0.00001 -0.00017 0.00037 0.00020 -0.00052 D2 3.13380 0.00000 -0.00006 0.00020 0.00014 3.13395 D3 0.00478 -0.00001 0.00017 -0.00037 -0.00019 0.00459 D4 -3.11988 -0.00000 0.00009 -0.00017 -0.00007 -3.11996 D5 1.18077 0.00000 -0.00012 0.00018 0.00007 1.18084 D6 -0.93066 0.00000 -0.00013 0.00024 0.00011 -0.93055 D7 -3.03186 0.00001 -0.00013 0.00026 0.00013 -3.03173 D8 0.00998 0.00000 0.00003 0.00004 0.00007 0.01005 D9 3.06972 -0.00000 -0.00014 -0.00005 -0.00019 3.06953 D10 -0.01243 -0.00000 -0.00002 -0.00008 -0.00010 -0.01253 D11 3.13913 0.00000 0.00005 -0.00002 0.00003 3.13915 D12 -3.06226 0.00000 0.00018 0.00001 0.00019 -3.06207 D13 0.08929 0.00000 0.00025 0.00007 0.00032 0.08961 D14 -1.57966 -0.00000 0.00002 -0.00002 0.00000 -1.57966 D15 2.55930 0.00000 -0.00001 -0.00000 -0.00001 2.55928 D16 0.51826 0.00000 -0.00000 -0.00001 -0.00001 0.51824 D17 1.46170 -0.00000 -0.00019 -0.00012 -0.00031 1.46139 D18 -0.68252 -0.00000 -0.00022 -0.00010 -0.00033 -0.68285 D19 -2.72356 -0.00000 -0.00022 -0.00011 -0.00033 -2.72389 D20 -0.00482 0.00000 -0.00004 0.00002 -0.00002 -0.00484 D21 3.12908 -0.00000 -0.00000 -0.00005 -0.00006 3.12902 D22 -0.00224 -0.00000 0.00003 -0.00006 -0.00004 -0.00227 D23 -3.13598 0.00000 -0.00001 0.00001 -0.00000 -3.13598 D24 0.00866 0.00000 -0.00000 0.00008 0.00008 0.00874 D25 3.13980 0.00000 -0.00008 0.00002 -0.00005 3.13975 D26 -0.00360 -0.00000 0.00012 -0.00026 -0.00014 -0.00374 D27 -3.13796 -0.00000 0.00000 -0.00009 -0.00008 -3.13805 D28 0.00747 -0.00000 0.00002 -0.00003 -0.00001 0.00746 D29 3.13967 0.00000 -0.00002 0.00007 0.00005 3.13972 D30 0.94898 0.00000 -0.00020 -0.00014 -0.00034 0.94864 D31 3.06941 -0.00000 -0.00021 -0.00021 -0.00043 3.06898 D32 -1.09175 -0.00000 -0.00017 -0.00021 -0.00038 -1.09213 D33 3.07805 -0.00000 -0.00018 -0.00017 -0.00034 3.07771 D34 -1.08470 -0.00000 -0.00019 -0.00024 -0.00043 -1.08513 D35 1.03733 -0.00000 -0.00015 -0.00024 -0.00038 1.03694 D36 -1.11595 0.00000 -0.00014 -0.00014 -0.00028 -1.11622 D37 1.00449 0.00000 -0.00015 -0.00021 -0.00036 1.00413 D38 3.12651 0.00000 -0.00011 -0.00021 -0.00031 3.12620 D39 -1.01132 0.00000 -0.00000 0.00007 0.00007 -1.01125 D40 1.12822 -0.00000 0.00003 0.00003 0.00006 1.12828 D41 -3.09644 0.00000 0.00000 0.00006 0.00007 -3.09637 D42 -3.12528 0.00000 0.00001 0.00012 0.00013 -3.12515 D43 -0.98573 -0.00000 0.00004 0.00007 0.00011 -0.98561 D44 1.07279 0.00000 0.00001 0.00011 0.00013 1.07292 D45 1.04829 0.00000 -0.00003 0.00008 0.00006 1.04835 D46 -3.09534 -0.00000 0.00000 0.00004 0.00004 -3.09530 D47 -1.03682 -0.00000 -0.00002 0.00008 0.00005 -1.03677 D48 -0.03650 -0.00000 -0.00005 -0.00001 -0.00006 -0.03656 D49 -3.13837 -0.00000 -0.00002 -0.00001 -0.00003 -3.13840 D50 2.03773 0.00000 -0.00008 0.00003 -0.00004 2.03769 D51 -1.06415 0.00000 -0.00004 0.00003 -0.00001 -1.06416 D52 -2.13500 0.00000 -0.00003 0.00003 0.00000 -2.13500 D53 1.04630 0.00000 0.00001 0.00003 0.00004 1.04634 D54 1.01344 0.00000 0.00022 -0.00002 0.00020 1.01364 D55 3.11163 0.00000 0.00025 -0.00004 0.00022 3.11185 D56 -1.07541 0.00001 0.00021 0.00000 0.00021 -1.07519 D57 -1.13079 -0.00000 0.00025 -0.00004 0.00021 -1.13058 D58 0.96740 -0.00000 0.00028 -0.00005 0.00023 0.96763 D59 3.06355 -0.00000 0.00023 -0.00001 0.00022 3.06377 D60 3.08532 -0.00000 0.00022 -0.00004 0.00019 3.08550 D61 -1.09968 -0.00000 0.00025 -0.00005 0.00020 -1.09947 D62 0.99647 0.00000 0.00021 -0.00001 0.00020 0.99667 D63 2.31119 0.00000 -0.00029 0.00008 -0.00022 2.31097 D64 -0.83821 -0.00000 -0.00017 -0.00011 -0.00028 -0.83849 D65 -1.82485 0.00000 -0.00030 0.00007 -0.00023 -1.82508 D66 1.30893 -0.00000 -0.00018 -0.00012 -0.00030 1.30864 D67 0.25419 0.00000 -0.00028 0.00007 -0.00021 0.25397 D68 -2.89522 -0.00000 -0.00015 -0.00012 -0.00027 -2.89549 D69 -0.00790 0.00000 -0.00015 0.00031 0.00016 -0.00774 D70 -3.13938 0.00000 -0.00010 0.00020 0.00009 -3.13928 D71 3.11501 0.00000 -0.00006 0.00009 0.00003 3.11504 D72 -0.01647 -0.00000 -0.00002 -0.00003 -0.00004 -0.01651 D73 3.00550 -0.00000 -0.00004 -0.00012 -0.00016 3.00534 D74 -0.13875 -0.00000 -0.00004 -0.00011 -0.00015 -0.13890 D75 -0.14673 -0.00000 -0.00009 0.00000 -0.00008 -0.14681 D76 2.99221 -0.00000 -0.00008 0.00001 -0.00008 2.99214 D77 3.13348 0.00000 0.00001 -0.00000 0.00001 3.13348 D78 -0.01984 -0.00000 0.00001 -0.00002 -0.00001 -0.01985 D79 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D80 3.12437 -0.00000 0.00001 -0.00002 -0.00002 3.12435 D81 -3.13487 -0.00000 -0.00001 -0.00000 -0.00001 -3.13488 D82 0.00043 0.00000 -0.00000 0.00001 0.00000 0.00043 D83 0.00414 -0.00000 -0.00000 0.00000 -0.00000 0.00414 D84 3.13944 0.00000 0.00000 0.00001 0.00001 3.13945 D85 0.00279 -0.00000 -0.00000 -0.00000 -0.00000 0.00278 D86 3.13907 -0.00000 -0.00001 -0.00000 -0.00001 3.13907 D87 -3.12721 0.00000 -0.00000 0.00002 0.00001 -3.12720 D88 0.00907 0.00000 -0.00001 0.00002 0.00001 0.00908 D89 -3.14149 0.00000 -0.00001 0.00002 0.00001 -3.14148 D90 0.00138 0.00000 -0.00000 0.00001 0.00001 0.00138 D91 0.00536 0.00000 -0.00000 0.00002 0.00001 0.00538 D92 -3.13495 0.00000 0.00000 0.00001 0.00001 -3.13494 D93 3.14015 -0.00000 0.00001 -0.00002 -0.00001 3.14014 D94 0.00010 -0.00000 0.00001 -0.00001 -0.00000 0.00010 D95 -0.00272 -0.00000 0.00001 -0.00002 -0.00001 -0.00273 D96 3.14042 -0.00000 0.00001 -0.00001 -0.00000 3.14042 D97 -0.00008 0.00000 -0.00000 0.00001 0.00001 -0.00007 D98 -3.13533 0.00000 -0.00001 0.00000 -0.00001 -3.13533 D99 3.13996 -0.00000 -0.00000 0.00000 -0.00000 3.13995 D100 0.00471 -0.00000 -0.00001 -0.00001 -0.00002 0.00469 D101 -3.10388 -0.00000 0.00002 -0.00001 0.00002 -3.10386 D102 0.02631 -0.00000 0.00004 -0.00004 0.00000 0.02631 D103 0.00007 -0.00000 -0.00001 -0.00001 -0.00002 0.00005 D104 3.13026 -0.00000 0.00000 -0.00004 -0.00003 3.13022 D105 -0.02368 -0.00000 -0.00003 0.00003 -0.00001 -0.02368 D106 3.10263 0.00000 -0.00001 0.00001 -0.00000 3.10263 D107 -3.12685 0.00000 0.00000 0.00003 0.00003 -3.12683 D108 -0.00054 0.00000 0.00003 0.00001 0.00003 -0.00051 D109 3.14075 -0.00000 0.00000 -0.00002 -0.00001 3.14074 D110 0.00068 0.00000 -0.00001 0.00001 0.00000 0.00068 D111 0.01066 0.00000 -0.00001 0.00001 0.00000 0.01066 D112 -3.12941 0.00000 -0.00003 0.00005 0.00002 -3.12939 D113 -3.14102 0.00000 0.00001 0.00001 0.00002 -3.14100 D114 -0.00110 0.00000 -0.00002 0.00003 0.00002 -0.00109 D115 -0.00095 -0.00000 0.00003 -0.00002 0.00000 -0.00095 D116 3.13896 0.00000 0.00000 0.00000 0.00000 3.13896 D117 0.00047 0.00000 -0.00001 0.00002 0.00001 0.00049 D118 3.13991 0.00000 -0.00002 0.00002 0.00000 3.13991 D119 -3.13942 0.00000 0.00001 -0.00000 0.00001 -3.13940 D120 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00002 D121 3.12682 -0.00000 0.00001 -0.00004 -0.00003 3.12680 D122 0.00027 -0.00000 -0.00001 -0.00002 -0.00003 0.00024 D123 -0.01266 -0.00000 0.00002 -0.00004 -0.00001 -0.01268 D124 -3.13922 -0.00000 -0.00000 -0.00002 -0.00002 -3.13924 Item Value Threshold Converged? Maximum Force 0.000017 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.002190 0.000006 NO RMS Displacement 0.000396 0.000004 NO Predicted change in Energy=-1.549552D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.940000 8.026234 6.699121 2 9 0 -2.031056 10.798137 2.879631 3 9 0 2.339118 9.531602 -0.081017 4 8 0 1.112620 8.395000 4.405102 5 7 0 1.139691 11.166190 5.049038 6 7 0 2.192322 10.891284 5.863194 7 7 0 2.720655 12.545199 4.390691 8 7 0 -0.473078 7.344755 6.497155 9 7 0 3.687262 4.180629 12.063470 10 6 0 3.103030 11.748608 5.423403 11 6 0 1.479886 12.142540 4.179728 12 6 0 -0.070417 10.380387 5.126937 13 6 0 -0.040827 9.164647 4.165783 14 6 0 -1.326682 8.300464 4.374191 15 6 0 -1.317824 7.078365 3.455997 16 6 0 -1.448596 7.870801 5.806156 17 6 0 -2.169959 7.336784 8.065537 18 6 0 -0.857285 7.037876 7.785284 19 6 0 2.915129 4.670369 11.335456 20 6 0 0.108848 6.436424 8.705953 21 6 0 -0.193634 6.259753 10.065272 22 6 0 0.719549 5.682044 10.929184 23 6 0 1.971741 5.265887 10.449390 24 6 0 2.286776 5.442001 9.093955 25 6 0 1.364185 6.020099 8.237817 26 6 0 0.049642 9.654964 2.729730 27 6 0 1.163237 9.349816 1.945612 28 6 0 1.254439 9.840591 0.651738 29 6 0 0.270092 10.638568 0.087778 30 6 0 -0.845321 10.950200 0.857914 31 6 0 -0.934147 10.458198 2.149947 32 1 0 4.083668 11.802717 5.875589 33 1 0 0.795881 12.523272 3.432404 34 1 0 1.005805 7.999213 5.287341 35 1 0 -2.193128 8.924053 4.133021 36 1 0 -2.718824 7.175887 8.982173 37 1 0 -1.151994 6.588027 10.456281 38 1 0 0.476952 5.552104 11.978540 39 1 0 3.254368 5.121919 8.722047 40 1 0 1.606381 6.150584 7.188724 41 1 0 1.956316 8.738722 2.357381 42 1 0 0.379172 11.004832 -0.926398 43 1 0 -1.645796 11.570742 0.471305 44 1 0 -0.927456 11.022243 4.908587 45 1 0 -0.151218 10.033828 6.159901 46 1 0 -0.428138 6.472994 3.643833 47 1 0 -2.202047 6.458941 3.623423 48 1 0 -1.308697 7.384513 2.406660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.806051 0.000000 3 F 8.723847 5.428440 0.000000 4 O 4.671428 4.240852 4.787633 0.000000 5 N 5.406105 3.859459 5.516155 2.845151 0.000000 6 N 5.937004 5.171774 6.099502 3.085972 1.358843 7 N 7.602164 5.283397 5.405878 4.450858 2.198757 8 N 2.567277 5.238284 7.480849 2.827390 4.393339 9 N 9.353369 12.682014 13.339377 9.112645 10.222056 10 C 7.211223 5.808013 5.983086 4.030554 2.081841 11 C 6.544212 3.977988 5.070427 3.772232 1.350811 12 C 4.030919 3.011479 5.800783 2.421236 1.444962 13 C 4.014847 2.878105 4.882018 1.407149 2.485948 14 C 2.843115 2.994699 5.899378 2.441329 3.840677 15 C 3.748035 3.831135 5.648191 2.922565 5.028665 16 C 1.745231 4.180084 7.194710 2.966069 4.258174 17 C 1.713300 6.236495 9.566365 5.029306 5.892147 18 C 2.548393 6.291481 8.849540 4.141007 5.340218 19 C 8.187794 11.554881 12.421725 8.071662 9.212325 20 C 3.981249 7.586156 9.579409 4.831242 6.066824 21 C 4.689771 8.695199 10.957509 6.188949 7.142372 22 C 6.064731 9.926507 11.775680 7.076601 8.051614 23 C 6.768252 10.194579 11.367532 6.860238 8.041747 24 C 6.303386 9.270905 10.045282 5.664290 7.102359 25 C 4.991811 7.941503 9.082079 4.515877 6.058132 26 C 5.229415 2.378785 3.627288 2.350383 2.975097 27 C 6.417497 3.629536 2.350100 2.638812 3.595973 28 C 7.579977 4.083488 1.344966 4.024622 4.594195 29 C 7.799926 3.621490 2.352601 4.937889 5.064454 30 C 6.859807 2.348708 3.610354 4.790106 4.642460 31 C 5.534698 1.360591 4.068174 3.678555 3.634114 32 H 8.016978 6.882935 6.609279 4.754156 3.123356 33 H 6.697133 3.357562 4.865778 4.253128 2.138546 34 H 4.190851 4.780541 5.739792 0.972832 3.178751 35 H 2.819355 2.260409 6.218399 3.358853 4.119945 36 H 2.446289 7.129848 10.643006 6.092272 6.802955 37 H 4.402460 8.712256 11.484213 6.708978 7.446453 38 H 6.757895 10.798199 12.834990 8.114375 8.942884 39 H 7.134246 9.710251 9.888222 5.825475 7.382145 40 H 4.942404 7.307461 8.050921 3.609675 5.472876 41 H 6.582724 4.518083 2.592486 2.241234 3.715440 42 H 8.833883 4.509743 2.593542 5.981142 6.025800 43 H 7.281771 2.558394 4.510286 5.759249 5.373847 44 H 4.028947 2.320522 6.147248 3.364195 2.076906 45 H 3.478289 3.857218 6.738179 2.713367 2.045166 46 H 4.249329 4.675491 5.557634 2.578289 5.143810 47 H 3.530000 4.405801 6.617122 3.917443 5.946240 48 H 4.636613 3.521126 4.909693 3.298125 5.222819 6 7 8 9 10 6 N 0.000000 7 N 2.276583 0.000000 8 N 4.481532 6.456139 0.000000 9 N 9.258032 11.391746 7.635704 0.000000 10 C 1.325824 1.359140 5.773683 10.084945 0.000000 11 C 2.215234 1.321418 5.674793 11.420066 2.082428 12 C 2.433737 3.608122 3.354802 10.033575 3.468528 13 C 3.293848 4.370869 2.989004 10.055473 4.259379 14 C 4.616586 5.865064 2.479717 10.061694 5.710770 15 C 5.714374 6.860702 3.167523 10.369973 6.725014 16 C 4.731053 6.421541 1.306078 8.896538 5.991761 17 C 6.042705 8.034312 2.310690 7.762205 7.365424 18 C 5.276674 7.392936 1.378791 6.864375 6.591932 19 C 8.316724 10.501453 6.483937 1.168776 9.224378 20 C 5.680486 7.922130 2.458148 5.400609 6.925284 21 C 6.693379 8.955488 3.739889 4.834967 7.908380 22 C 7.414142 9.688096 4.881582 3.513996 8.532163 23 C 7.261333 9.500373 5.091070 2.593463 8.280462 24 C 6.335726 8.530202 4.240358 3.517163 7.342514 25 C 5.482070 7.695278 2.856598 4.839004 6.615159 26 C 3.992262 4.271599 4.450145 11.415749 4.578472 27 C 4.333888 4.314445 5.235870 11.638825 4.648875 28 C 5.398411 4.841948 6.586532 12.968477 5.461374 29 C 6.092148 5.306182 7.244420 14.028515 6.142201 30 C 5.855217 5.266946 6.703643 13.854092 6.088565 31 C 4.873456 4.768027 5.366967 12.611234 5.355322 32 H 2.099536 2.148023 6.404975 9.825642 1.081226 33 H 3.243789 2.150244 6.149796 12.347269 3.144379 34 H 3.178601 4.940716 2.019668 8.227254 4.298236 35 H 5.108392 6.109366 3.322933 10.953130 6.139421 36 H 6.903011 8.916229 3.353686 7.713878 8.213928 37 H 7.127336 9.342199 4.087572 5.638885 8.370585 38 H 8.297397 10.559972 5.844804 3.492026 9.394827 39 H 6.525838 8.611072 4.876986 3.498361 7.403848 40 H 4.957278 7.068359 2.495689 5.654549 6.057574 41 H 4.120673 4.382674 4.998282 10.861885 4.446894 42 H 7.028439 6.010550 8.320555 15.041605 6.949287 43 H 6.653215 5.947861 7.452858 14.745628 6.863400 44 H 3.265185 3.987019 4.031615 10.922254 4.127646 45 H 2.513055 4.205322 2.729185 9.156746 3.751404 46 H 5.595861 6.880724 2.983863 9.647888 6.593037 47 H 6.631192 7.865381 3.468765 10.540828 7.704826 48 H 6.041705 6.841398 4.175163 11.334834 6.899957 11 12 13 14 15 11 C 0.000000 12 C 2.530973 0.000000 13 C 3.343742 1.550070 0.000000 14 C 4.761952 2.543798 1.563224 0.000000 15 C 5.830681 3.905306 2.546976 1.528622 0.000000 16 C 5.428539 2.942574 2.519261 1.500000 2.483607 17 C 7.177476 4.723025 4.804411 3.907151 4.694760 18 C 6.672330 4.342620 4.276745 3.667427 4.353902 19 C 10.444985 8.947821 8.963282 8.923551 9.262949 20 C 7.411222 5.328821 5.298938 4.929458 5.478095 21 C 8.488078 6.432881 6.577669 6.151154 6.753994 22 C 9.373967 7.507632 7.645279 7.349226 7.870777 23 C 9.318741 7.658788 7.663843 7.549590 7.938127 24 C 8.348527 6.758790 6.600205 6.595761 6.888933 25 C 7.346139 5.545067 5.333264 5.231485 5.583807 26 C 3.214985 2.507439 1.520145 2.536373 3.006042 27 C 3.590383 3.564380 2.532432 3.633019 3.687331 28 C 4.218591 4.698300 3.805669 4.784436 4.702158 29 C 4.524334 5.057245 4.347326 5.137096 5.151837 30 C 4.226430 4.376039 3.844138 4.429109 4.686619 31 C 3.575552 3.100734 2.556343 3.123645 3.643659 32 H 3.125876 4.454203 5.185972 6.617542 7.572981 33 H 1.082272 2.865985 3.538119 4.819164 5.840832 34 H 4.314941 2.618009 1.926543 2.522913 3.098554 35 H 4.883838 2.759471 2.165954 1.094419 2.151995 36 H 8.084570 5.669720 5.858707 4.943302 5.701836 37 H 8.784903 6.629759 6.887963 6.320979 7.019395 38 H 10.259687 8.399785 8.623093 8.284486 8.842196 39 H 8.548132 7.185436 6.925424 7.070574 7.243197 40 H 6.706236 4.995383 4.575593 4.598526 4.831667 41 H 3.890233 3.804359 2.727693 3.877843 3.831936 42 H 5.345885 6.102043 5.430744 6.190297 6.123914 43 H 4.883569 5.057042 4.691949 5.101869 5.403462 44 H 2.753470 1.092781 2.188271 2.802327 4.220968 45 H 3.320881 1.092541 2.178111 2.752276 4.172149 46 H 6.005955 4.194673 2.769014 2.163435 1.092382 47 H 6.794807 4.709791 3.505120 2.172814 1.092505 48 H 5.792994 4.231844 2.805509 2.170361 1.093123 16 17 18 19 20 16 C 0.000000 17 C 2.431119 0.000000 18 C 2.227187 1.375137 0.000000 19 C 7.736797 6.607591 5.695605 0.000000 20 C 3.590528 2.532537 1.463827 4.231838 0.000000 21 C 4.723396 3.010780 2.498850 3.715363 1.403729 22 C 5.978037 4.391799 3.769455 2.451349 2.425861 23 C 6.328026 5.208171 4.270924 1.424688 2.807152 24 C 5.537300 4.950791 3.760924 2.452462 2.425447 25 C 4.153289 3.775382 2.485072 3.717871 1.402978 26 C 3.859061 6.226670 5.764572 10.349673 6.788059 27 C 4.890087 7.253686 6.597677 10.636518 7.436518 28 C 6.144468 8.541660 7.949972 11.984612 8.818792 29 C 6.581358 8.972194 8.572489 13.004841 9.589419 30 C 5.859329 8.170756 7.955807 12.781085 9.103643 31 C 4.508564 6.801813 6.592536 11.519092 7.761683 32 H 6.787543 7.990511 7.124862 9.057926 7.253086 33 H 5.684880 7.560540 7.195143 11.340967 8.082824 34 H 2.511921 4.271143 3.261133 7.162850 3.864421 35 H 2.112592 4.240829 4.322171 9.801183 5.692020 36 H 3.490482 1.080446 2.217413 6.599772 2.935785 37 H 4.832923 2.704172 2.724600 4.581686 2.162488 38 H 6.868945 5.050031 4.644470 2.671277 3.409889 39 H 6.178725 5.895757 4.631857 2.673741 3.409176 40 H 3.768757 4.054209 2.685669 4.593391 2.150882 41 H 4.923491 7.181546 6.345971 9.903366 7.001291 42 H 7.647887 10.040295 9.651889 14.032447 10.664221 43 H 6.495313 8.710539 8.640770 13.654558 9.861512 44 H 3.317952 5.009266 4.914823 9.819186 6.043480 45 H 2.546962 3.870505 3.480823 8.059501 4.414899 46 H 2.769629 4.830273 4.201771 8.578343 5.090653 47 H 2.706540 4.528135 4.411874 9.426554 5.583265 48 H 3.436949 5.724241 5.408653 10.243568 6.526055 21 22 23 24 25 21 C 0.000000 22 C 1.383473 0.000000 23 C 2.413331 1.404056 0.000000 24 C 2.786504 2.425260 1.402665 0.000000 25 C 2.413260 2.788062 2.414336 1.385043 0.000000 26 C 8.086829 9.135858 9.085792 7.953438 6.728988 27 C 8.793091 9.713597 9.468178 8.223878 7.121744 28 C 10.175162 11.099797 10.836809 9.575194 8.494515 29 C 10.905936 11.929176 11.795098 10.591627 9.431354 30 C 10.353763 11.473132 11.499724 10.391470 9.146079 31 C 8.990421 10.130220 10.212005 9.151821 7.876625 32 H 8.159240 8.620832 8.252881 7.351558 6.812810 33 H 9.176368 10.149381 10.163188 9.188053 8.105937 34 H 5.224270 6.105867 5.920377 4.761358 3.570803 35 H 6.803533 8.073545 8.403858 7.536915 6.159283 36 H 2.896376 4.224315 5.272782 5.298574 4.308234 37 H 1.085866 2.132397 3.392023 3.872266 3.402247 38 H 2.147335 1.084843 2.157455 3.407112 3.872881 39 H 3.871387 3.407418 2.156287 1.084898 2.148022 40 H 3.395069 3.872601 3.398252 2.143579 1.084565 41 H 8.377299 9.184153 8.805762 7.507263 6.505463 42 H 11.985853 13.000106 12.840574 11.618585 10.478580 43 H 11.061626 12.232696 12.345038 11.286127 10.009412 44 H 7.057705 8.214495 8.499499 7.680344 6.430928 45 H 5.431148 6.514777 6.755734 5.969704 4.766991 46 H 6.429257 7.417488 7.316566 6.175560 4.951992 47 H 6.750615 7.906544 8.089358 7.149155 5.848352 48 H 7.820664 8.924438 8.940658 7.837136 6.558072 26 27 28 29 30 26 C 0.000000 27 C 1.395725 0.000000 28 C 2.409158 1.386826 0.000000 29 C 2.827718 2.431078 1.386996 0.000000 30 C 2.445872 2.789017 2.383848 1.390816 0.000000 31 C 1.396128 2.381025 2.723229 2.394842 1.385389 32 H 5.548210 5.476346 6.256444 7.028326 7.085109 33 H 3.045950 3.523680 3.890907 3.874931 3.434544 34 H 3.193295 3.607778 4.994127 5.877323 5.635140 35 H 2.744718 4.028798 4.984485 5.036965 4.080218 36 H 7.273463 8.325236 9.606435 10.001702 9.151995 37 H 8.399382 9.242254 10.606561 11.222080 10.547570 38 H 10.127020 10.749569 12.136393 12.934648 12.432061 39 H 8.168636 8.256392 9.560097 10.671922 10.612298 40 H 5.881050 6.158059 7.514799 8.505946 8.314223 41 H 2.147917 1.082573 2.148479 3.406445 3.871460 42 H 3.911267 3.406212 2.147572 1.083790 2.164749 43 H 3.412506 3.872564 3.381914 2.164871 1.084112 44 H 2.751652 3.993397 4.927243 4.982121 4.052145 45 H 3.456870 4.467202 5.687975 6.116689 5.425179 46 H 3.344965 3.700342 4.808784 5.521328 5.289684 47 H 4.010405 4.743136 5.675716 6.006791 5.446113 48 H 2.665409 3.191463 3.960017 4.296355 3.915029 31 32 33 34 35 31 C 0.000000 32 H 6.392699 0.000000 33 H 2.983659 4.159074 0.000000 34 H 4.433200 4.928074 4.894074 0.000000 35 H 2.805570 7.121897 4.730689 3.524338 0.000000 36 H 7.787037 8.793880 8.470396 5.310604 5.181381 37 H 9.166290 8.694129 9.399797 5.776286 6.820893 38 H 11.075297 9.451168 11.033373 7.144240 8.947151 39 H 9.445212 7.309112 9.423614 5.013189 8.074069 40 H 7.099233 6.309349 7.441640 2.719077 5.609431 41 H 3.369629 5.127522 4.101841 3.167808 4.517204 42 H 3.389323 7.786330 4.634487 6.930870 6.045171 43 H 2.135892 7.879521 3.954391 6.555990 4.551121 44 H 2.815721 5.162905 2.720679 3.608276 2.570181 45 H 4.107651 4.598267 3.812291 2.497944 3.083705 46 H 4.285977 7.330967 6.176471 2.662078 3.059769 47 H 4.446657 8.552099 6.767582 3.928279 2.517249 48 H 3.107045 7.786629 5.646967 3.746078 2.476433 36 37 38 39 40 36 H 0.000000 37 H 2.230142 0.000000 38 H 4.672031 2.458429 0.000000 39 H 6.321826 4.957123 4.301610 0.000000 40 H 4.793236 4.298478 4.957431 2.474892 0.000000 41 H 8.257557 8.937520 10.242546 7.434727 5.492066 42 H 11.065178 12.305203 14.009968 11.660527 9.535459 43 H 9.638517 11.170095 13.158515 11.561732 9.223800 44 H 5.881968 7.105603 9.048702 8.175814 5.945790 45 H 4.767143 5.597676 7.371364 6.503035 4.384886 46 H 5.851425 6.851763 8.434131 6.416737 4.099936 47 H 5.431139 6.914276 8.820848 7.586570 5.225952 48 H 6.728250 8.090448 9.907933 8.113261 5.734841 41 42 43 44 45 41 H 0.000000 42 H 4.290203 0.000000 43 H 4.955081 2.524742 0.000000 44 H 4.476523 5.979517 4.528392 0.000000 45 H 4.536315 7.172154 6.079143 1.773497 0.000000 46 H 3.531869 6.486626 6.126554 4.748114 4.368847 47 H 4.908385 6.930273 6.031233 4.909169 4.839363 48 H 3.535056 5.202392 4.624256 4.431484 4.737662 46 47 48 46 H 0.000000 47 H 1.774082 0.000000 48 H 1.771115 1.770669 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): 0.2372734 0.0718578 0.0647772 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 3123.9184581143 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 : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-22563.chk" B after Tr= 0.000137 0.000105 -0.000137 Rot= 1.000000 -0.000005 0.000001 -0.000005 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1862. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2629 427. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1862. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2792 389. Error on total polarization charges = 0.00496 SCF Done: E(RM06L) = -1795.27804794 A.U. after 7 cycles NFock= 7 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 0.000006389 0.000003391 -0.000000450 2 9 -0.000002519 -0.000002099 0.000001030 3 9 -0.000000690 0.000003762 0.000000287 4 8 0.000005505 0.000004402 -0.000001419 5 7 -0.000013731 0.000001239 -0.000000227 6 7 0.000003395 0.000005938 0.000004782 7 7 -0.000003236 -0.000004209 0.000002415 8 7 -0.000003467 0.000003172 -0.000001185 9 7 -0.000007056 0.000000070 -0.000007021 10 6 0.000000352 0.000002351 0.000000114 11 6 -0.000005716 -0.000004768 0.000004641 12 6 0.000005000 -0.000005012 -0.000006096 13 6 -0.000005520 0.000004713 0.000002827 14 6 0.000014661 0.000004981 0.000004650 15 6 -0.000005010 -0.000002447 0.000000771 16 6 -0.000010720 -0.000011859 -0.000000133 17 6 -0.000001661 -0.000009460 -0.000002044 18 6 0.000001748 0.000001672 0.000001592 19 6 0.000015915 0.000000548 0.000007623 20 6 0.000002301 -0.000001064 -0.000000005 21 6 0.000004613 -0.000003947 0.000000667 22 6 -0.000002058 0.000001101 -0.000009920 23 6 -0.000001376 -0.000003002 -0.000001561 24 6 -0.000007537 0.000002974 -0.000001057 25 6 0.000003202 -0.000002196 -0.000000287 26 6 0.000004893 -0.000001353 -0.000000845 27 6 0.000002836 -0.000002843 0.000002341 28 6 -0.000004933 0.000003955 -0.000000726 29 6 0.000006922 0.000000589 -0.000003293 30 6 -0.000001268 -0.000000933 0.000006601 31 6 -0.000003166 0.000008143 -0.000003693 32 1 -0.000000692 0.000002831 0.000002173 33 1 -0.000001755 0.000003917 -0.000001312 34 1 0.000000484 -0.000002383 -0.000001514 35 1 -0.000002449 0.000001816 -0.000001392 36 1 0.000000549 -0.000004514 0.000000530 37 1 -0.000001525 -0.000000852 -0.000000009 38 1 0.000000663 -0.000002666 0.000001651 39 1 0.000004177 -0.000000200 -0.000001007 40 1 0.000001839 0.000000533 -0.000001173 41 1 -0.000001260 0.000004080 0.000001342 42 1 -0.000000895 0.000001475 0.000001861 43 1 -0.000002789 0.000000422 0.000000943 44 1 -0.000002593 0.000002168 -0.000000271 45 1 0.000000619 -0.000001888 0.000002989 46 1 0.000002576 0.000001928 -0.000000665 47 1 0.000002319 -0.000002109 -0.000001246 48 1 0.000002666 -0.000002366 -0.000003279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015915 RMS 0.000004154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009647 RMS 0.000002347 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 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -1.42D-08 DEPred=-1.55D-08 R= 9.14D-01 Trust test= 9.14D-01 RLast= 1.72D-03 DXMaxT set to 3.16D-01 ITU= 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00141 0.00272 0.00357 0.00641 0.00911 Eigenvalues --- 0.01016 0.01197 0.01263 0.01492 0.01626 Eigenvalues --- 0.01652 0.01805 0.01888 0.02047 0.02050 Eigenvalues --- 0.02123 0.02132 0.02152 0.02173 0.02174 Eigenvalues --- 0.02180 0.02203 0.02208 0.02217 0.02224 Eigenvalues --- 0.02231 0.02241 0.02255 0.02258 0.02273 Eigenvalues --- 0.02310 0.02415 0.02466 0.02492 0.03203 Eigenvalues --- 0.04137 0.04528 0.04683 0.05009 0.05409 Eigenvalues --- 0.05608 0.05650 0.05756 0.05920 0.06326 Eigenvalues --- 0.07111 0.08316 0.08619 0.09453 0.12661 Eigenvalues --- 0.15668 0.15896 0.15971 0.15990 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16008 Eigenvalues --- 0.16012 0.16021 0.16295 0.16389 0.17017 Eigenvalues --- 0.18921 0.19286 0.20788 0.22042 0.22339 Eigenvalues --- 0.22554 0.22966 0.23194 0.23457 0.23849 Eigenvalues --- 0.24399 0.24589 0.24781 0.24907 0.24994 Eigenvalues --- 0.25032 0.25193 0.25202 0.26023 0.26093 Eigenvalues --- 0.26431 0.28524 0.29529 0.29695 0.30037 Eigenvalues --- 0.31381 0.33055 0.33687 0.34366 0.34501 Eigenvalues --- 0.34569 0.34588 0.34679 0.34954 0.35276 Eigenvalues --- 0.35395 0.35448 0.35486 0.35503 0.35554 Eigenvalues --- 0.35692 0.35736 0.35961 0.36212 0.37479 Eigenvalues --- 0.38579 0.39366 0.41477 0.41791 0.42262 Eigenvalues --- 0.42841 0.43357 0.44481 0.45189 0.45976 Eigenvalues --- 0.46478 0.46675 0.46744 0.47057 0.47191 Eigenvalues --- 0.47671 0.47991 0.49380 0.49911 0.52049 Eigenvalues --- 0.52331 0.53255 0.53557 0.55201 0.58705 Eigenvalues --- 0.63381 0.67654 1.22713 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-5.88422077D-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. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.01553 0.05464 0.08415 -0.15432 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00018737 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29801 -0.00000 0.00001 -0.00001 -0.00000 3.29800 R2 3.23767 0.00000 -0.00000 0.00001 0.00000 3.23767 R3 2.57114 0.00000 -0.00001 0.00000 -0.00000 2.57114 R4 2.54162 -0.00000 0.00001 0.00000 0.00001 2.54163 R5 2.65913 0.00000 0.00000 0.00001 0.00001 2.65914 R6 1.83839 -0.00000 0.00000 0.00000 0.00000 1.83839 R7 2.56784 0.00001 0.00000 0.00001 0.00002 2.56786 R8 2.55266 -0.00000 -0.00000 -0.00001 -0.00001 2.55265 R9 2.73058 -0.00001 0.00001 -0.00002 -0.00000 2.73058 R10 2.50544 -0.00000 -0.00000 -0.00000 -0.00000 2.50544 R11 2.56840 -0.00000 0.00000 -0.00001 -0.00000 2.56840 R12 2.49712 0.00000 0.00000 -0.00000 0.00000 2.49712 R13 2.46813 -0.00000 0.00000 -0.00001 -0.00001 2.46812 R14 2.60554 -0.00000 0.00000 -0.00000 -0.00000 2.60553 R15 2.20867 -0.00001 0.00000 -0.00001 -0.00001 2.20866 R16 2.04322 0.00000 -0.00000 0.00000 0.00000 2.04322 R17 2.04520 0.00000 -0.00000 0.00001 0.00001 2.04521 R18 2.92921 -0.00001 -0.00000 -0.00003 -0.00003 2.92918 R19 2.06506 0.00000 -0.00000 0.00001 0.00001 2.06507 R20 2.06460 0.00000 -0.00000 0.00001 0.00001 2.06461 R21 2.95406 0.00000 0.00003 -0.00002 0.00001 2.95407 R22 2.87266 0.00000 -0.00002 0.00001 -0.00001 2.87265 R23 2.88868 0.00000 -0.00001 0.00001 -0.00000 2.88868 R24 2.83459 0.00000 -0.00001 0.00000 -0.00001 2.83458 R25 2.06815 0.00000 -0.00000 0.00001 0.00001 2.06816 R26 2.06430 -0.00000 -0.00000 -0.00000 -0.00000 2.06430 R27 2.06453 0.00000 0.00000 0.00000 0.00000 2.06454 R28 2.06570 0.00000 -0.00000 0.00001 0.00000 2.06571 R29 2.59863 -0.00000 0.00000 -0.00000 -0.00000 2.59863 R30 2.04175 0.00000 -0.00000 0.00000 0.00000 2.04175 R31 2.76623 -0.00000 0.00000 -0.00001 -0.00001 2.76623 R32 2.69227 0.00000 -0.00000 0.00002 0.00002 2.69229 R33 2.65266 -0.00000 -0.00000 -0.00001 -0.00001 2.65265 R34 2.65125 -0.00000 -0.00000 -0.00001 -0.00001 2.65124 R35 2.61438 -0.00000 0.00001 -0.00001 -0.00000 2.61438 R36 2.05199 0.00000 -0.00000 0.00001 0.00001 2.05200 R37 2.65328 -0.00000 -0.00000 -0.00000 -0.00001 2.65327 R38 2.05006 0.00000 -0.00000 0.00001 0.00000 2.05006 R39 2.65065 -0.00000 0.00000 -0.00000 -0.00000 2.65065 R40 2.61735 -0.00000 0.00001 -0.00001 -0.00000 2.61735 R41 2.05016 0.00000 -0.00000 0.00001 0.00000 2.05016 R42 2.04953 0.00000 -0.00000 0.00000 0.00000 2.04953 R43 2.63754 -0.00000 0.00000 -0.00000 -0.00000 2.63754 R44 2.63830 0.00000 -0.00000 0.00001 0.00001 2.63831 R45 2.62072 0.00000 -0.00000 0.00000 -0.00000 2.62072 R46 2.04577 -0.00000 0.00000 -0.00001 -0.00001 2.04576 R47 2.62104 -0.00000 0.00000 -0.00001 -0.00001 2.62103 R48 2.62826 0.00000 -0.00000 0.00001 0.00001 2.62827 R49 2.04807 -0.00000 0.00000 -0.00000 -0.00000 2.04806 R50 2.61801 -0.00000 0.00000 -0.00001 -0.00000 2.61800 R51 2.04868 0.00000 -0.00000 0.00000 0.00000 2.04868 A1 1.55894 0.00000 -0.00000 0.00000 0.00000 1.55894 A2 1.86164 0.00000 0.00001 0.00001 0.00002 1.86166 A3 1.91422 -0.00000 0.00000 0.00000 0.00001 1.91423 A4 2.10183 0.00001 -0.00003 0.00002 -0.00001 2.10182 A5 2.26357 -0.00000 0.00002 -0.00003 -0.00001 2.26356 A6 1.77475 0.00000 -0.00001 -0.00001 -0.00001 1.77474 A7 1.77918 0.00000 -0.00001 0.00000 -0.00001 1.77917 A8 1.95605 0.00000 0.00000 0.00001 0.00001 1.95605 A9 2.02393 -0.00000 0.00001 0.00000 0.00001 2.02394 A10 2.11371 0.00000 -0.00000 0.00000 -0.00000 2.11370 A11 2.14552 0.00000 -0.00001 -0.00001 -0.00001 2.14551 A12 1.93262 -0.00000 0.00000 -0.00000 0.00000 1.93262 A13 2.14061 0.00000 -0.00001 0.00003 0.00002 2.14064 A14 2.20990 -0.00000 0.00000 -0.00003 -0.00003 2.20988 A15 1.95747 -0.00000 -0.00001 -0.00000 -0.00001 1.95746 A16 1.90351 -0.00000 0.00001 -0.00003 -0.00003 1.90349 A17 1.86023 0.00000 -0.00001 0.00000 -0.00001 1.86022 A18 1.93023 -0.00000 0.00001 -0.00001 -0.00000 1.93023 A19 1.91653 0.00000 0.00001 0.00002 0.00003 1.91655 A20 1.89360 0.00000 -0.00000 0.00003 0.00002 1.89362 A21 1.91683 0.00000 -0.00000 0.00001 0.00000 1.91684 A22 1.92753 0.00000 -0.00001 0.00001 0.00001 1.92754 A23 1.86325 -0.00000 -0.00000 -0.00001 -0.00001 1.86324 A24 1.91263 -0.00000 0.00001 -0.00000 0.00001 1.91264 A25 1.91126 -0.00000 -0.00000 0.00001 0.00000 1.91127 A26 1.93179 -0.00000 0.00001 -0.00002 -0.00001 1.93179 A27 1.93598 0.00000 -0.00001 0.00001 0.00000 1.93598 A28 1.93102 0.00001 -0.00003 0.00006 0.00003 1.93104 A29 1.88268 -0.00000 0.00001 -0.00002 -0.00001 1.88267 A30 1.92292 -0.00001 0.00003 -0.00006 -0.00002 1.92290 A31 1.90472 0.00000 -0.00000 0.00000 0.00000 1.90473 A32 1.88518 -0.00000 -0.00000 0.00000 0.00000 1.88518 A33 1.92249 -0.00000 0.00002 -0.00003 -0.00001 1.92248 A34 1.93536 0.00000 -0.00001 0.00002 0.00001 1.93537 A35 1.93130 0.00000 -0.00002 0.00003 0.00001 1.93131 A36 1.89507 0.00000 0.00000 -0.00000 -0.00000 1.89506 A37 1.88964 -0.00000 0.00001 -0.00002 -0.00001 1.88963 A38 1.88879 -0.00000 -0.00000 0.00001 0.00000 1.88879 A39 1.98608 -0.00000 0.00000 -0.00000 -0.00000 1.98607 A40 2.13223 0.00001 -0.00001 0.00003 0.00002 2.13224 A41 2.16486 -0.00000 0.00001 -0.00002 -0.00002 2.16484 A42 1.93261 -0.00000 0.00001 -0.00001 -0.00000 1.93260 A43 2.10392 0.00000 -0.00000 0.00001 0.00001 2.10393 A44 2.24651 -0.00000 -0.00000 -0.00000 -0.00001 2.24651 A45 1.99108 -0.00000 -0.00000 0.00000 -0.00000 1.99107 A46 2.08878 -0.00000 0.00000 -0.00001 -0.00000 2.08877 A47 2.20329 0.00000 0.00000 0.00001 0.00001 2.20330 A48 2.11594 -0.00000 0.00000 -0.00000 -0.00000 2.11594 A49 2.09741 -0.00000 -0.00000 0.00000 -0.00000 2.09741 A50 2.06983 0.00000 -0.00000 0.00000 0.00000 2.06983 A51 2.11182 -0.00000 0.00000 -0.00000 -0.00000 2.11182 A52 2.09535 0.00000 -0.00000 -0.00000 -0.00000 2.09535 A53 2.07595 0.00000 -0.00000 0.00001 0.00000 2.07595 A54 2.09330 0.00000 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2.07149 A73 2.07488 -0.00000 0.00000 -0.00001 -0.00001 2.07487 A74 2.13682 0.00000 0.00000 0.00001 0.00001 2.13683 A75 2.06340 -0.00000 -0.00000 -0.00001 -0.00001 2.06340 A76 2.09843 0.00000 0.00000 0.00001 0.00001 2.09844 A77 2.12135 0.00000 -0.00000 0.00000 -0.00000 2.12135 A78 2.08089 0.00000 0.00000 0.00000 0.00000 2.08090 A79 2.12110 0.00000 -0.00000 0.00000 -0.00000 2.12110 A80 2.08119 -0.00000 0.00000 -0.00001 -0.00000 2.08118 A81 2.08188 -0.00000 -0.00000 0.00000 0.00000 2.08188 A82 2.05231 0.00000 0.00000 0.00000 0.00001 2.05232 A83 2.14890 -0.00000 -0.00000 -0.00000 -0.00001 2.14889 A84 3.13999 -0.00000 0.00002 -0.00005 -0.00003 3.13996 A85 3.14322 0.00001 -0.00011 0.00021 0.00010 3.14332 D1 -0.00052 -0.00000 -0.00003 -0.00005 -0.00008 -0.00060 D2 3.13395 -0.00000 0.00003 -0.00005 -0.00002 3.13393 D3 0.00459 0.00000 0.00003 0.00005 0.00009 0.00468 D4 -3.11996 0.00000 0.00003 0.00001 0.00004 -3.11992 D5 1.18084 0.00000 -0.00003 0.00014 0.00011 1.18095 D6 -0.93055 0.00000 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Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000833 0.000006 NO RMS Displacement 0.000187 0.000004 NO Predicted change in Energy=-6.171906D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.939904 8.026444 6.699203 2 9 0 -2.031095 10.798056 2.879643 3 9 0 2.339152 9.531697 -0.080974 4 8 0 1.112731 8.395152 4.405167 5 7 0 1.139596 11.166378 5.048977 6 7 0 2.192244 10.891657 5.863187 7 7 0 2.720536 12.545253 4.390302 8 7 0 -0.473057 7.344732 6.497204 9 7 0 3.687065 4.180191 12.063453 10 6 0 3.102928 11.748895 5.423185 11 6 0 1.479766 12.142540 4.179456 12 6 0 -0.070437 10.380473 5.126952 13 6 0 -0.040771 9.164725 4.165833 14 6 0 -1.326581 8.300469 4.374240 15 6 0 -1.317624 7.078333 3.456097 16 6 0 -1.448542 7.870828 5.806205 17 6 0 -2.169927 7.336865 8.065591 18 6 0 -0.857268 7.037889 7.785338 19 6 0 2.915016 4.670077 11.335452 20 6 0 0.108832 6.436369 8.705992 21 6 0 -0.193611 6.259799 10.065327 22 6 0 0.719540 5.682015 10.929223 23 6 0 1.971656 5.265678 10.449400 24 6 0 2.286646 5.441698 9.093944 25 6 0 1.364093 6.019872 8.237818 26 6 0 0.049678 9.655012 2.729774 27 6 0 1.163290 9.349901 1.945667 28 6 0 1.254454 9.840646 0.651781 29 6 0 0.270071 10.638552 0.087793 30 6 0 -0.845360 10.950145 0.857927 31 6 0 -0.934157 10.458186 2.149976 32 1 0 4.083573 11.803126 5.875345 33 1 0 0.795759 12.523120 3.432050 34 1 0 1.005913 7.999284 5.287370 35 1 0 -2.193054 8.924008 4.133014 36 1 0 -2.718797 7.175989 8.982230 37 1 0 -1.151911 6.588224 10.456366 38 1 0 0.476977 5.552156 11.978598 39 1 0 3.254185 5.121478 8.722011 40 1 0 1.606259 6.150287 7.188709 41 1 0 1.956408 8.738874 2.357455 42 1 0 0.379122 11.004783 -0.926395 43 1 0 -1.645880 11.570618 0.471295 44 1 0 -0.927526 11.022267 4.908590 45 1 0 -0.151163 10.033955 6.159939 46 1 0 -0.427939 6.472994 3.644033 47 1 0 -2.201844 6.458888 3.623471 48 1 0 -1.308404 7.384428 2.406744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.805914 0.000000 3 F 8.723820 5.428442 0.000000 4 O 4.671445 4.240850 4.787620 0.000000 5 N 5.405993 3.859398 5.516114 2.845155 0.000000 6 N 5.936945 5.171739 6.099518 3.086051 1.358851 7 N 7.602055 5.283255 5.405487 4.450686 2.198754 8 N 2.567269 5.238290 7.480894 2.827495 4.393517 9 N 9.353371 12.682107 13.339512 9.112762 10.222488 10 C 7.211150 5.807917 5.982900 4.030489 2.081834 11 C 6.544070 3.977850 5.070139 3.772079 1.350805 12 C 4.030790 3.011470 5.800778 2.421231 1.444959 13 C 4.014801 2.878097 4.882015 1.407157 2.485925 14 C 2.843124 2.994679 5.899361 2.441345 3.840669 15 C 3.748125 3.831146 5.648175 2.922562 5.028649 16 C 1.745229 4.180048 7.194720 2.966132 4.258228 17 C 1.713301 6.236439 9.566379 5.029365 5.892205 18 C 2.548392 6.291468 8.849579 4.141089 5.340371 19 C 8.187802 11.554949 12.421826 8.071758 9.212699 20 C 3.981248 7.586168 9.579465 4.831328 6.067060 21 C 4.689771 8.695181 10.957538 6.188996 7.142530 22 C 6.064730 9.926510 11.775722 7.076652 8.051830 23 C 6.768251 10.194628 11.367618 6.860329 8.042086 24 C 6.303374 9.270976 10.045395 5.664415 7.102777 25 C 4.991799 7.941561 9.082178 4.516011 6.058518 26 C 5.229359 2.378787 3.627286 2.350376 2.975038 27 C 6.417464 3.629540 2.350101 2.638795 3.595926 28 C 7.579927 4.083483 1.344972 4.024605 4.594137 29 C 7.799859 3.621496 2.352596 4.937878 5.064388 30 C 6.859712 2.348709 3.610353 4.790096 4.642382 31 C 5.534606 1.360588 4.068178 3.678552 3.634033 32 H 8.016938 6.882845 6.609094 4.754115 3.123352 33 H 6.696982 3.357395 4.865389 4.252946 2.138557 34 H 4.190881 4.780553 5.739768 0.972833 3.178866 35 H 2.819349 2.260360 6.218350 3.358864 4.119924 36 H 2.446298 7.129787 10.643020 6.092329 6.803005 37 H 4.402461 8.712197 11.484210 6.708994 7.446499 38 H 6.757899 10.798189 12.835020 8.114411 8.943054 39 H 7.134236 9.710355 9.888370 5.825626 7.382647 40 H 4.942386 7.307540 8.051047 3.609860 5.473335 41 H 6.582720 4.518084 2.592489 2.241219 3.715407 42 H 8.833810 4.509746 2.593538 5.981130 6.025737 43 H 7.281656 2.558395 4.510286 5.759242 5.373775 44 H 4.028761 2.320509 6.147254 3.364196 2.076890 45 H 3.478216 3.857244 6.738169 2.713361 2.045159 46 H 4.249381 4.675528 5.557710 2.578310 5.143821 47 H 3.530169 4.405771 6.617078 3.917470 5.946239 48 H 4.636721 3.521189 4.909600 3.298052 5.222762 6 7 8 9 10 6 N 0.000000 7 N 2.276590 0.000000 8 N 4.481795 6.456276 0.000000 9 N 9.258594 11.392352 7.635709 0.000000 10 C 1.325822 1.359138 5.773893 10.085616 0.000000 11 C 2.215239 1.321418 5.674896 11.420533 2.082421 12 C 2.433737 3.608110 3.354910 10.033811 3.468513 13 C 3.293882 4.370718 2.989070 10.055582 4.259309 14 C 4.616638 5.864948 2.479701 10.061676 5.710734 15 C 5.714428 6.860517 3.167427 10.369797 6.724944 16 C 4.731171 6.421545 1.306074 8.896539 5.991827 17 C 6.042819 8.034406 2.310685 7.762206 7.365550 18 C 5.276905 7.393106 1.378789 6.864376 6.592155 19 C 8.317220 10.501968 6.483939 1.168773 9.224960 20 C 5.680821 7.922413 2.458141 5.400614 6.925631 21 C 6.693608 8.955730 3.739875 4.834968 7.908655 22 C 7.414441 9.688421 4.881567 3.513994 8.532527 23 C 7.261793 9.500826 5.091064 2.593468 8.280985 24 C 6.336305 8.530709 4.240348 3.517180 7.343128 25 C 5.482609 7.695708 2.856590 4.839019 6.615695 26 C 3.992262 4.271338 4.450188 11.415857 4.578335 27 C 4.333903 4.314108 5.235917 11.638940 4.648710 28 C 5.398410 4.841574 6.586567 12.968600 5.461188 29 C 6.092125 5.305834 7.244449 14.028638 6.142015 30 C 5.855176 5.266656 6.703660 13.854203 6.088396 31 C 4.873419 4.767777 5.366993 12.611341 5.355174 32 H 2.099535 2.148016 6.405221 9.826445 1.081227 33 H 3.243805 2.150234 6.149860 12.347681 3.144372 34 H 3.178800 4.940699 2.019774 8.227353 4.298314 35 H 5.108423 6.109254 3.322935 10.953148 6.139378 36 H 6.903111 8.916341 3.353681 7.713871 8.214058 37 H 7.127426 9.342332 4.087555 5.638886 8.370728 38 H 8.297631 10.560265 5.844790 3.492012 9.395139 39 H 6.526527 8.611673 4.876982 3.498376 7.404579 40 H 4.957920 7.068825 2.495682 5.654570 6.058177 41 H 4.120709 4.382337 4.998346 10.862005 4.446733 42 H 7.028416 6.010203 8.320578 15.041732 6.949100 43 H 6.653171 5.947615 7.452866 14.745739 6.863248 44 H 3.265162 3.987038 4.031687 10.922477 4.127634 45 H 2.513020 4.205340 2.729338 9.156966 3.751391 46 H 5.595944 6.880563 2.983714 9.647633 6.592992 47 H 6.631273 7.865221 3.468684 10.540635 7.704788 48 H 6.041704 6.841124 4.175074 11.334631 6.899807 11 12 13 14 15 11 C 0.000000 12 C 2.530960 0.000000 13 C 3.343591 1.550055 0.000000 14 C 4.761831 2.543794 1.563228 0.000000 15 C 5.830508 3.905298 2.546981 1.528621 0.000000 16 C 5.428519 2.942597 2.519288 1.499997 2.483585 17 C 7.177522 4.723029 4.804424 3.907152 4.694751 18 C 6.672450 4.342694 4.276789 3.667418 4.353836 19 C 10.445379 8.948018 8.963369 8.923529 9.262785 20 C 7.411435 5.328941 5.298995 4.929437 5.477982 21 C 8.488246 6.432937 6.577689 6.151132 6.753912 22 C 9.374203 7.507724 7.645311 7.349198 7.870663 23 C 9.319087 7.658963 7.663918 7.549562 7.937969 24 C 8.348924 6.759021 6.600309 6.595725 6.888734 25 C 7.346479 5.545287 5.333368 5.231452 5.583619 26 C 3.214735 2.507425 1.520140 2.536364 3.006049 27 C 3.590097 3.564370 2.532427 3.633006 3.687324 28 C 4.218290 4.698287 3.805659 4.784411 4.702143 29 C 4.524052 5.057239 4.347321 5.137077 5.151835 30 C 4.226176 4.376026 3.844129 4.429087 4.686624 31 C 3.575313 3.100716 2.556337 3.123635 3.643680 32 H 3.125868 4.454192 5.185923 6.617529 7.572935 33 H 1.082276 2.865995 3.537942 4.819008 5.840605 34 H 4.314926 2.618076 1.926564 2.522905 3.098473 35 H 4.883719 2.759476 2.165951 1.094425 2.152001 36 H 8.084627 5.669717 5.858718 4.943307 5.701839 37 H 8.784973 6.629735 6.887945 6.320960 7.019360 38 H 10.259892 8.399843 8.623110 8.284462 8.842106 39 H 8.548607 7.185721 6.925558 7.070539 7.242967 40 H 6.706616 4.995660 4.575732 4.598485 4.831433 41 H 3.889963 3.804347 2.727692 3.877840 3.831931 42 H 5.345617 6.102039 5.430738 6.190273 6.123904 43 H 4.883360 5.057035 4.691940 5.101843 5.403464 44 H 2.753489 1.092787 2.188260 2.802313 4.220963 45 H 3.320899 1.092544 2.178120 2.752327 4.172181 46 H 6.005812 4.194669 2.769042 2.163429 1.092380 47 H 6.794650 4.709796 3.505132 2.172823 1.092507 48 H 5.792756 4.231829 2.805484 2.170369 1.093125 16 17 18 19 20 16 C 0.000000 17 C 2.431118 0.000000 18 C 2.227186 1.375136 0.000000 19 C 7.736797 6.607602 5.695610 0.000000 20 C 3.590522 2.532538 1.463824 4.231846 0.000000 21 C 4.723387 3.010787 2.498843 3.715373 1.403724 22 C 5.978025 4.391803 3.769447 2.451358 2.425854 23 C 6.328018 5.208173 4.270921 1.424696 2.807152 24 C 5.537285 4.950779 3.760914 2.452470 2.425438 25 C 4.153275 3.775371 2.485064 3.717882 1.402974 26 C 3.859068 6.226668 5.764600 10.349755 6.788102 27 C 4.890100 7.253697 6.597713 10.636605 7.436567 28 C 6.144466 8.541656 7.949997 11.984702 8.818836 29 C 6.581350 8.972179 8.572507 13.004933 9.589457 30 C 5.859307 8.170721 7.955810 12.781167 9.103668 31 C 4.508551 6.801785 6.592545 11.519172 7.761713 32 H 6.787638 7.990677 7.125129 9.058625 7.253495 33 H 5.684833 7.560572 7.195233 11.341310 8.082999 34 H 2.511979 4.271214 3.261222 7.162932 3.864509 35 H 2.112594 4.240839 4.322180 9.801195 5.692025 36 H 3.490484 1.080447 2.217411 6.599781 2.935785 37 H 4.832913 2.704186 2.724592 4.581701 2.162485 38 H 6.868937 5.050041 4.644464 2.671279 3.409886 39 H 6.178713 5.895746 4.631850 2.673738 3.409170 40 H 3.768738 4.054191 2.685660 4.593403 2.150878 41 H 4.923522 7.181580 6.346026 9.903458 7.001356 42 H 7.647872 10.040274 9.651902 14.032540 10.664255 43 H 6.495279 8.710489 8.640762 13.654639 9.861529 44 H 3.317942 5.009232 4.914864 9.819369 6.043571 45 H 2.547045 3.870557 3.480937 8.059689 4.415043 46 H 2.769578 4.830214 4.201647 8.578100 5.090470 47 H 2.706542 4.528166 4.411832 9.426386 5.583166 48 H 3.436940 5.724249 5.408594 10.243379 6.525940 21 22 23 24 25 21 C 0.000000 22 C 1.383472 0.000000 23 C 2.413331 1.404051 0.000000 24 C 2.786494 2.425246 1.402662 0.000000 25 C 2.413254 2.788055 2.414339 1.385042 0.000000 26 C 8.086841 9.135883 9.085861 7.953534 6.729077 27 C 8.793110 9.713628 9.468252 8.223980 7.121838 28 C 10.175176 11.099827 10.836883 9.575295 8.494604 29 C 10.905946 11.929202 11.795171 10.591724 9.431437 30 C 10.353760 11.473147 11.499786 10.391555 9.146151 31 C 8.990420 10.130237 10.212068 9.151908 7.876701 32 H 8.159578 8.621275 8.253508 7.352285 6.813434 33 H 9.176514 10.149587 10.163483 9.188380 8.106211 34 H 5.224321 6.105918 5.920457 4.761463 3.570925 35 H 6.803537 8.073547 8.403863 7.536910 6.159279 36 H 2.896389 4.224323 5.272782 5.298557 4.308218 37 H 1.085870 2.132402 3.392027 3.872259 3.402242 38 H 2.147337 1.084846 2.157448 3.407100 3.872876 39 H 3.871378 3.407405 2.156280 1.084899 2.148023 40 H 3.395064 3.872595 3.398257 2.143583 1.084566 41 H 8.377332 9.184194 8.805844 7.507377 6.505574 42 H 11.985861 13.000132 12.840647 11.618682 10.478660 43 H 11.061615 12.232706 12.345096 11.286208 10.009476 44 H 7.057738 8.214568 8.499655 7.680549 6.431114 45 H 5.431217 6.514873 6.755909 5.969935 4.767226 46 H 6.429104 7.417300 7.316330 6.175279 4.951723 47 H 6.750566 7.906454 8.089199 7.148936 5.848148 48 H 7.820578 8.924315 8.940481 7.836914 6.557871 26 27 28 29 30 26 C 0.000000 27 C 1.395725 0.000000 28 C 2.409150 1.386825 0.000000 29 C 2.827718 2.431082 1.386992 0.000000 30 C 2.445869 2.789020 2.383842 1.390821 0.000000 31 C 1.396132 2.381033 2.723226 2.394847 1.385387 32 H 5.548091 5.476196 6.256266 7.028142 7.084944 33 H 3.045631 3.523312 3.890496 3.874532 3.434186 34 H 3.193293 3.607758 4.994104 5.877313 5.635136 35 H 2.744685 4.028761 4.984428 5.036910 4.080160 36 H 7.273459 8.325245 9.606430 10.001684 9.151957 37 H 8.399358 9.242240 10.606541 11.222053 10.547528 38 H 10.127031 10.749586 12.136409 12.934662 12.432063 39 H 8.168764 8.256527 9.560235 10.672055 10.612419 40 H 5.881168 6.158184 7.514915 8.506052 8.314317 41 H 2.147917 1.082570 2.148479 3.406446 3.871460 42 H 3.911265 3.406215 2.147571 1.083788 2.164751 43 H 3.412505 3.872569 3.381910 2.164876 1.084114 44 H 2.751645 3.993398 4.927240 4.982124 4.052138 45 H 3.456872 4.467191 5.687964 6.116693 5.425186 46 H 3.345030 3.700413 4.808857 5.521407 5.289755 47 H 4.010394 4.743112 5.675670 6.006745 5.446070 48 H 2.665386 3.191386 3.959942 4.296328 3.915045 31 32 33 34 35 31 C 0.000000 32 H 6.392562 0.000000 33 H 2.983333 4.159062 0.000000 34 H 4.433206 4.928176 4.894024 0.000000 35 H 2.805524 7.121873 4.730535 3.524350 0.000000 36 H 7.787006 8.794053 8.470444 5.310674 5.181396 37 H 9.166250 8.694322 9.399863 5.776314 6.820897 38 H 11.075300 9.451553 11.033561 7.144280 8.947158 39 H 9.445333 7.309980 9.424004 5.013308 8.074066 40 H 7.099333 6.310039 7.441935 2.719245 5.609418 41 H 3.369635 5.127379 4.101509 3.167781 4.517180 42 H 3.389326 7.786140 4.634110 6.930857 6.045109 43 H 2.135889 7.879368 3.954103 6.555991 4.551058 44 H 2.815704 5.162893 2.720743 3.608336 2.570169 45 H 4.107658 4.598254 3.812346 2.498016 3.083784 46 H 4.286050 7.330948 6.176277 2.661964 3.059772 47 H 4.446640 8.552092 6.767362 3.928242 2.517246 48 H 3.107085 7.786494 5.646672 3.745947 2.476473 36 37 38 39 40 36 H 0.000000 37 H 2.230174 0.000000 38 H 4.672048 2.458436 0.000000 39 H 6.321807 4.957118 4.301596 0.000000 40 H 4.793213 4.298473 4.957427 2.474899 0.000000 41 H 8.257590 8.937522 10.242573 7.434875 5.492213 42 H 11.065154 12.305174 14.009982 11.660661 9.535560 43 H 9.638461 11.170044 13.158512 11.561849 9.223884 44 H 5.881925 7.105554 9.048744 8.176075 5.946023 45 H 4.767184 5.597664 7.371424 6.503310 4.385177 46 H 5.851374 6.851663 8.433967 6.416424 4.099613 47 H 5.431185 6.914299 8.820793 7.586305 5.225687 48 H 6.728274 8.090416 9.907835 8.112999 5.734592 41 42 43 44 45 41 H 0.000000 42 H 4.290203 0.000000 43 H 4.955083 2.524746 0.000000 44 H 4.476522 5.979523 4.528389 0.000000 45 H 4.536295 7.172157 6.079159 1.773520 0.000000 46 H 3.531941 6.486701 6.126616 4.748113 4.368848 47 H 4.908380 6.930212 6.031177 4.909160 4.839428 48 H 3.534961 5.202359 4.624288 4.431497 4.737686 46 47 48 46 H 0.000000 47 H 1.774080 0.000000 48 H 1.771105 1.770674 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): 0.2372807 0.0718555 0.0647766 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 3123.9196763251 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 : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-22563.chk" B after Tr= -0.000206 0.000086 -0.000075 Rot= 1.000000 -0.000003 -0.000002 0.000005 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 763. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1101 587. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1274 220. Error on total polarization charges = 0.00496 SCF Done: E(RM06L) = -1795.27804795 A.U. after 6 cycles NFock= 6 Conv=0.47D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002322 -0.000003270 -0.000001983 2 9 -0.000002881 0.000000143 0.000001135 3 9 -0.000003503 0.000004159 0.000002815 4 8 0.000002479 0.000003227 0.000002636 5 7 -0.000012197 -0.000004495 0.000004863 6 7 0.000000636 0.000007544 -0.000002979 7 7 -0.000004482 -0.000003074 0.000005839 8 7 0.000002915 -0.000000332 -0.000002480 9 7 -0.000000351 0.000000318 -0.000002691 10 6 0.000007995 0.000004113 0.000003348 11 6 -0.000003320 -0.000000294 -0.000001622 12 6 0.000001322 0.000004459 -0.000002593 13 6 -0.000004230 -0.000005004 0.000004809 14 6 0.000008703 0.000006382 0.000001450 15 6 -0.000004810 -0.000002978 -0.000001998 16 6 -0.000007406 -0.000002066 0.000001660 17 6 -0.000000029 -0.000003454 0.000001409 18 6 -0.000000712 -0.000000376 -0.000001811 19 6 0.000003004 0.000000043 -0.000000178 20 6 -0.000000464 -0.000000943 -0.000001325 21 6 0.000001684 -0.000003129 0.000003981 22 6 -0.000003837 0.000000713 -0.000003122 23 6 0.000003660 -0.000002221 -0.000000321 24 6 -0.000002018 0.000001713 -0.000002839 25 6 0.000006204 -0.000002838 -0.000001831 26 6 0.000002648 -0.000000298 -0.000002826 27 6 -0.000000772 -0.000000092 0.000002042 28 6 0.000003547 0.000002139 -0.000005253 29 6 0.000000663 0.000001960 0.000000906 30 6 -0.000001375 0.000000747 0.000003317 31 6 -0.000000547 0.000001893 -0.000005053 32 1 -0.000001282 0.000002319 0.000002298 33 1 -0.000001671 0.000001658 0.000001052 34 1 -0.000001184 0.000000182 -0.000002828 35 1 0.000000229 -0.000000735 -0.000000618 36 1 0.000000592 -0.000003468 -0.000000370 37 1 0.000000659 -0.000002048 -0.000000656 38 1 0.000000318 -0.000002229 0.000000312 39 1 0.000003287 0.000000346 -0.000001481 40 1 0.000001729 -0.000000039 -0.000000293 41 1 -0.000000349 0.000002688 0.000001523 42 1 -0.000000359 0.000001784 0.000001074 43 1 -0.000001708 0.000000307 0.000001159 44 1 -0.000002687 -0.000002084 0.000002695 45 1 -0.000001182 -0.000002044 0.000000162 46 1 0.000003551 0.000000804 -0.000000215 47 1 0.000003508 -0.000000332 -0.000000910 48 1 0.000001704 -0.000001799 -0.000002211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012197 RMS 0.000002981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007296 RMS 0.000001625 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -6.32D-09 DEPred=-6.17D-09 R= 1.02D+00 Trust test= 1.02D+00 RLast= 7.86D-04 DXMaxT set to 3.16D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00158 0.00264 0.00369 0.00585 0.00842 Eigenvalues --- 0.00968 0.01198 0.01243 0.01518 0.01616 Eigenvalues --- 0.01629 0.01805 0.01886 0.02044 0.02047 Eigenvalues --- 0.02123 0.02132 0.02152 0.02173 0.02174 Eigenvalues --- 0.02179 0.02203 0.02209 0.02216 0.02231 Eigenvalues --- 0.02239 0.02243 0.02254 0.02261 0.02276 Eigenvalues --- 0.02311 0.02413 0.02458 0.02492 0.03210 Eigenvalues --- 0.04476 0.04580 0.04731 0.05009 0.05491 Eigenvalues --- 0.05589 0.05661 0.05783 0.05939 0.06385 Eigenvalues --- 0.07173 0.08337 0.08628 0.09569 0.12663 Eigenvalues --- 0.15416 0.15736 0.15918 0.15982 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16008 Eigenvalues --- 0.16016 0.16029 0.16207 0.16436 0.16693 Eigenvalues --- 0.18921 0.19312 0.20513 0.22040 0.22380 Eigenvalues --- 0.22575 0.22991 0.23312 0.23481 0.23928 Eigenvalues --- 0.24372 0.24568 0.24844 0.24867 0.24993 Eigenvalues --- 0.25009 0.25193 0.25274 0.26088 0.26202 Eigenvalues --- 0.26457 0.28964 0.29579 0.29705 0.30033 Eigenvalues --- 0.31520 0.33375 0.34183 0.34444 0.34509 Eigenvalues --- 0.34547 0.34600 0.34957 0.35072 0.35288 Eigenvalues --- 0.35395 0.35454 0.35484 0.35525 0.35546 Eigenvalues --- 0.35696 0.35799 0.35976 0.36316 0.36995 Eigenvalues --- 0.39231 0.39613 0.41476 0.42061 0.42272 Eigenvalues --- 0.42997 0.43361 0.44624 0.45189 0.46173 Eigenvalues --- 0.46616 0.46683 0.46909 0.47127 0.47552 Eigenvalues --- 0.47705 0.48010 0.49395 0.50978 0.51544 Eigenvalues --- 0.52473 0.53447 0.54543 0.55688 0.58461 Eigenvalues --- 0.63600 0.66411 1.22467 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.02511011D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.57257 -0.57257 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00014100 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29800 -0.00000 -0.00000 -0.00001 -0.00001 3.29800 R2 3.23767 0.00000 0.00000 0.00001 0.00001 3.23768 R3 2.57114 0.00000 -0.00000 0.00000 0.00000 2.57114 R4 2.54163 -0.00000 0.00001 -0.00001 0.00000 2.54163 R5 2.65914 -0.00000 0.00001 -0.00000 0.00001 2.65915 R6 1.83839 -0.00000 0.00000 -0.00000 -0.00000 1.83839 R7 2.56786 0.00001 0.00001 0.00001 0.00001 2.56787 R8 2.55265 0.00000 -0.00001 0.00000 -0.00000 2.55265 R9 2.73058 -0.00000 -0.00000 0.00000 -0.00000 2.73058 R10 2.50544 0.00000 -0.00000 0.00000 0.00000 2.50544 R11 2.56840 -0.00000 -0.00000 -0.00000 -0.00001 2.56839 R12 2.49712 0.00000 0.00000 0.00000 0.00000 2.49712 R13 2.46812 -0.00000 -0.00000 0.00000 -0.00000 2.46812 R14 2.60553 -0.00000 -0.00000 -0.00000 -0.00000 2.60553 R15 2.20866 -0.00000 -0.00000 -0.00000 -0.00000 2.20866 R16 2.04322 0.00000 0.00000 0.00000 0.00000 2.04323 R17 2.04521 0.00000 0.00000 -0.00000 0.00000 2.04521 R18 2.92918 0.00000 -0.00002 0.00000 -0.00001 2.92917 R19 2.06507 -0.00000 0.00001 -0.00000 0.00000 2.06507 R20 2.06461 0.00000 0.00000 -0.00000 0.00000 2.06461 R21 2.95407 -0.00000 0.00000 -0.00002 -0.00001 2.95406 R22 2.87265 0.00001 -0.00001 0.00001 0.00001 2.87265 R23 2.88868 0.00000 -0.00000 0.00001 0.00001 2.88869 R24 2.83458 0.00000 -0.00000 0.00000 -0.00000 2.83458 R25 2.06816 0.00000 0.00001 -0.00000 0.00000 2.06817 R26 2.06430 0.00000 -0.00000 0.00000 0.00000 2.06430 R27 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59863 -0.00000 -0.00000 0.00000 -0.00000 2.59863 R30 2.04175 0.00000 0.00000 -0.00000 0.00000 2.04175 R31 2.76623 -0.00000 -0.00000 0.00000 -0.00000 2.76623 R32 2.69229 -0.00000 0.00001 -0.00000 0.00000 2.69229 R33 2.65265 0.00000 -0.00001 0.00001 0.00000 2.65265 R34 2.65124 0.00000 -0.00001 0.00001 0.00000 2.65124 R35 2.61438 -0.00000 -0.00000 -0.00000 -0.00000 2.61438 R36 2.05200 0.00000 0.00000 -0.00000 0.00000 2.05200 R37 2.65327 0.00000 -0.00000 0.00001 0.00000 2.65327 R38 2.05006 0.00000 0.00000 0.00000 0.00000 2.05007 R39 2.65065 0.00000 -0.00000 0.00000 -0.00000 2.65065 R40 2.61735 -0.00000 -0.00000 -0.00000 -0.00000 2.61735 R41 2.05016 0.00000 0.00000 0.00000 0.00000 2.05017 R42 2.04953 -0.00000 0.00000 -0.00000 0.00000 2.04953 R43 2.63754 -0.00000 -0.00000 -0.00000 -0.00000 2.63753 R44 2.63831 0.00000 0.00000 0.00000 0.00001 2.63832 R45 2.62072 0.00000 -0.00000 0.00000 0.00000 2.62072 R46 2.04576 -0.00000 -0.00000 0.00000 -0.00000 2.04576 R47 2.62103 -0.00000 -0.00001 -0.00000 -0.00001 2.62103 R48 2.62827 0.00000 0.00000 0.00000 0.00001 2.62828 R49 2.04806 -0.00000 -0.00000 -0.00000 -0.00000 2.04806 R50 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Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000679 0.000006 NO RMS Displacement 0.000141 0.000004 NO Predicted change in Energy=-2.249855D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.939891 8.026507 6.699248 2 9 0 -2.031124 10.798053 2.879549 3 9 0 2.339203 9.531605 -0.080913 4 8 0 1.112752 8.395307 4.405256 5 7 0 1.139488 11.166508 5.049024 6 7 0 2.192078 10.891911 5.863364 7 7 0 2.720514 12.545247 4.390259 8 7 0 -0.473058 7.344767 6.497210 9 7 0 3.687035 4.179946 12.063327 10 6 0 3.102816 11.749063 5.423306 11 6 0 1.479756 12.142511 4.179365 12 6 0 -0.070528 10.380575 5.126954 13 6 0 -0.040788 9.164812 4.165868 14 6 0 -1.326565 8.300516 4.374267 15 6 0 -1.317546 7.078340 3.456168 16 6 0 -1.448546 7.870883 5.806232 17 6 0 -2.169899 7.336911 8.065623 18 6 0 -0.857250 7.037918 7.785347 19 6 0 2.915012 4.669901 11.335350 20 6 0 0.108854 6.436360 8.705972 21 6 0 -0.193517 6.259912 10.065340 22 6 0 0.719624 5.682077 10.929207 23 6 0 1.971660 5.265565 10.449327 24 6 0 2.286578 5.441471 9.093840 25 6 0 1.364038 6.019696 8.237739 26 6 0 0.049680 9.655041 2.729787 27 6 0 1.163310 9.349902 1.945720 28 6 0 1.254490 9.840582 0.651808 29 6 0 0.270113 10.638448 0.087760 30 6 0 -0.845340 10.950066 0.857858 31 6 0 -0.934158 10.458173 2.149927 32 1 0 4.083421 11.803363 5.875544 33 1 0 0.795835 12.522992 3.431830 34 1 0 1.005880 7.999371 5.287422 35 1 0 -2.193055 8.924021 4.133005 36 1 0 -2.718754 7.176024 8.982269 37 1 0 -1.151749 6.588488 10.456423 38 1 0 0.477120 5.552313 11.978611 39 1 0 3.254060 5.121119 8.721866 40 1 0 1.606151 6.150021 7.188606 41 1 0 1.956428 8.738915 2.357564 42 1 0 0.379176 11.004623 -0.926447 43 1 0 -1.645868 11.570500 0.471177 44 1 0 -0.927633 11.022336 4.908551 45 1 0 -0.151280 10.034067 6.159944 46 1 0 -0.427820 6.473069 3.644137 47 1 0 -2.201723 6.458843 3.623575 48 1 0 -1.308335 7.384371 2.406795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.805978 0.000000 3 F 8.723803 5.428442 0.000000 4 O 4.671438 4.240864 4.787595 0.000000 5 N 5.405939 3.859426 5.516202 2.845120 0.000000 6 N 5.936863 5.171789 6.099714 3.086107 1.358859 7 N 7.602014 5.283275 5.405443 4.450519 2.198757 8 N 2.567266 5.238342 7.480828 2.827491 4.393547 9 N 9.353370 12.682211 13.339396 9.112753 10.222646 10 C 7.211086 5.807965 5.983030 4.030442 2.081853 11 C 6.544049 3.977860 5.070055 3.771904 1.350804 12 C 4.030755 3.011488 5.800814 2.421217 1.444958 13 C 4.014792 2.878112 4.882012 1.407160 2.485921 14 C 2.843139 2.994708 5.899327 2.441355 3.840654 15 C 3.748145 3.831181 5.648121 2.922587 5.028650 16 C 1.745224 4.180096 7.194687 2.966143 4.258219 17 C 1.713304 6.236516 9.566334 5.029343 5.892176 18 C 2.548394 6.291538 8.849510 4.141066 5.340382 19 C 8.187804 11.555046 12.421707 8.071741 9.212832 20 C 3.981251 7.586243 9.579371 4.831299 6.067106 21 C 4.689776 8.695235 10.957422 6.188926 7.142479 22 C 6.064731 9.926572 11.775596 7.076589 8.051821 23 C 6.768252 10.194717 11.367504 6.860307 8.042196 24 C 6.303370 9.271081 10.045301 5.664437 7.102986 25 C 4.991798 7.941664 9.082094 4.516038 6.058713 26 C 5.229367 2.378792 3.627284 2.350371 2.975075 27 C 6.417450 3.629544 2.350102 2.638773 3.595987 28 C 7.579923 4.083484 1.344972 4.024584 4.594215 29 C 7.799881 3.621499 2.352591 4.937863 5.064465 30 C 6.859750 2.348707 3.610351 4.790089 4.642442 31 C 5.534644 1.360588 4.068178 3.678555 3.634077 32 H 8.016860 6.882900 6.609279 4.754101 3.123374 33 H 6.697018 3.357398 4.865156 4.252738 2.138566 34 H 4.190835 4.780572 5.739731 0.972833 3.178906 35 H 2.819379 2.260392 6.218330 3.358872 4.119913 36 H 2.446306 7.129876 10.642978 6.092303 6.802972 37 H 4.402467 8.712219 11.484082 6.708889 7.446341 38 H 6.757904 10.798241 12.834884 8.114330 8.942991 39 H 7.134234 9.710480 9.888290 5.825687 7.382947 40 H 4.942385 7.307664 8.050987 3.609957 5.473639 41 H 6.582680 4.518084 2.592498 2.241182 3.715448 42 H 8.833832 4.509747 2.593533 5.981113 6.025822 43 H 7.281706 2.558388 4.510286 5.759237 5.373835 44 H 4.028743 2.320527 6.147296 3.364188 2.076899 45 H 3.478146 3.857264 6.738195 2.713346 2.045152 46 H 4.249396 4.675539 5.557613 2.578306 5.143786 47 H 3.530187 4.405839 6.617031 3.917481 5.946234 48 H 4.636752 3.521243 4.909566 3.298106 5.222813 6 7 8 9 10 6 N 0.000000 7 N 2.276577 0.000000 8 N 4.481846 6.456248 0.000000 9 N 9.258775 11.392471 7.635714 0.000000 10 C 1.325822 1.359135 5.773904 10.085769 0.000000 11 C 2.215232 1.321420 5.674878 11.420656 2.082429 12 C 2.433752 3.608108 3.354961 10.033960 3.468530 13 C 3.293942 4.370638 2.989077 10.055617 4.259313 14 C 4.616664 5.864882 2.479681 10.061656 5.710724 15 C 5.714488 6.860431 3.167346 10.369653 6.724945 16 C 4.731175 6.421505 1.306073 8.896541 5.991812 17 C 6.042749 8.034377 2.310682 7.762200 7.365491 18 C 5.276901 7.393084 1.378788 6.864375 6.592135 19 C 8.317372 10.502056 6.483944 1.168771 9.225079 20 C 5.680861 7.922414 2.458140 5.400613 6.925642 21 C 6.693510 8.955643 3.739866 4.834966 7.908544 22 C 7.414395 9.688369 4.881560 3.513994 8.532460 23 C 7.261915 9.500887 5.091066 2.593468 8.281072 24 C 6.336577 8.530862 4.240356 3.517183 7.343350 25 C 5.482863 7.695839 2.856602 4.839021 6.615892 26 C 3.992370 4.271277 4.450179 11.415866 4.578385 27 C 4.334062 4.314034 5.235870 11.638884 4.648792 28 C 5.398581 4.841534 6.586520 12.968533 5.461300 29 C 6.092273 5.305831 7.244425 14.028607 6.142127 30 C 5.855286 5.266666 6.703661 13.854223 6.088485 31 C 4.873510 4.767766 5.367009 12.611387 5.355237 32 H 2.099541 2.148018 6.405237 9.826610 1.081229 33 H 3.243806 2.150226 6.149851 12.347802 3.144377 34 H 3.178925 4.940633 2.019741 8.227363 4.298348 35 H 5.108436 6.109224 3.322935 10.953160 6.139380 36 H 6.903018 8.916320 3.353676 7.713853 8.213988 37 H 7.127188 9.342148 4.087535 5.638887 8.370491 38 H 8.297507 10.560162 5.844782 3.492009 9.394999 39 H 6.526935 8.611920 4.876998 3.498377 7.404932 40 H 4.958336 7.069049 2.495707 5.654572 6.058512 41 H 4.120868 4.382218 4.998272 10.861908 4.446793 42 H 7.028573 6.010219 8.320549 15.041688 6.949227 43 H 6.653269 5.947657 7.452877 14.745782 6.863342 44 H 3.265161 3.987087 4.031749 10.922650 4.127666 45 H 2.513002 4.205355 2.729400 9.157146 3.751398 46 H 5.595980 6.880410 2.983610 9.647446 6.592946 47 H 6.631306 7.865146 3.468561 10.540410 7.704776 48 H 6.041821 6.841081 4.175015 11.334491 6.899864 11 12 13 14 15 11 C 0.000000 12 C 2.530954 0.000000 13 C 3.343491 1.550049 0.000000 14 C 4.761759 2.543779 1.563221 0.000000 15 C 5.830415 3.905295 2.546988 1.528627 0.000000 16 C 5.428486 2.942602 2.519292 1.499996 2.483562 17 C 7.177519 4.723031 4.804418 3.907155 4.694724 18 C 6.672449 4.342734 4.276788 3.667407 4.353767 19 C 10.445476 8.948152 8.963396 8.923509 9.262647 20 C 7.411458 5.329012 5.298999 4.929419 5.477882 21 C 8.488198 6.432933 6.577655 6.151111 6.753844 22 C 9.374186 7.507753 7.645288 7.349174 7.870573 23 C 9.319162 7.659080 7.663938 7.549541 7.937840 24 C 8.349070 6.759207 6.600365 6.595704 6.888570 25 C 7.346608 5.545469 5.333426 5.231434 5.583461 26 C 3.214639 2.507441 1.520143 2.536356 3.006048 27 C 3.589983 3.564393 2.532423 3.632978 3.687288 28 C 4.218209 4.698319 3.805657 4.784386 4.702104 29 C 4.524011 5.057274 4.347324 5.137066 5.151816 30 C 4.226158 4.376053 3.844133 4.429088 4.686625 31 C 3.575276 3.100737 2.556347 3.123645 3.643697 32 H 3.125879 4.454213 5.185947 6.617532 7.572957 33 H 1.082277 2.866005 3.537813 4.818928 5.840480 34 H 4.314853 2.618117 1.926565 2.522863 3.098402 35 H 4.883684 2.759457 2.165944 1.094427 2.152013 36 H 8.084638 5.669718 5.858712 4.943315 5.701817 37 H 8.784842 6.629645 6.887871 6.320935 7.019331 38 H 10.259835 8.399834 8.623070 8.284440 8.842036 39 H 8.548825 7.185969 6.925648 7.070524 7.242780 40 H 6.706821 4.995923 4.575841 4.598473 4.831239 41 H 3.889813 3.804355 2.727677 3.877799 3.831885 42 H 5.345595 6.102076 5.430740 6.190259 6.123878 43 H 4.883378 5.057062 4.691945 5.101848 5.403468 44 H 2.753548 1.092789 2.188257 2.802305 4.220966 45 H 3.320920 1.092546 2.178108 2.752297 4.172158 46 H 6.005655 4.194640 2.769021 2.163421 1.092382 47 H 6.794576 4.709789 3.505137 2.172831 1.092506 48 H 5.792699 4.231864 2.805527 2.170392 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.431116 0.000000 18 C 2.227186 1.375136 0.000000 19 C 7.736800 6.607600 5.695611 0.000000 20 C 3.590521 2.532539 1.463823 4.231847 0.000000 21 C 4.723380 3.010794 2.498840 3.715375 1.403725 22 C 5.978019 4.391803 3.769442 2.451363 2.425852 23 C 6.328019 5.208170 4.270920 1.424698 2.807151 24 C 5.537289 4.950769 3.760911 2.452471 2.425434 25 C 4.153281 3.775366 2.485066 3.717884 1.402975 26 C 3.859069 6.226669 5.764593 10.349756 6.788092 27 C 4.890076 7.253663 6.597664 10.636542 7.436506 28 C 6.144445 8.541631 7.949953 11.984630 8.818774 29 C 6.581347 8.972186 8.572492 13.004897 9.589428 30 C 5.859320 8.170754 7.955825 12.781180 9.103676 31 C 4.508574 6.801823 6.592573 11.519211 7.761739 32 H 6.787626 7.990598 7.125100 9.058749 7.253498 33 H 5.684818 7.560626 7.195265 11.341410 8.083045 34 H 2.511948 4.271163 3.261177 7.162932 3.864472 35 H 2.112601 4.240865 4.322194 9.801207 5.692035 36 H 3.490483 1.080448 2.217408 6.599770 2.935781 37 H 4.832898 2.704199 2.724585 4.581706 2.162485 38 H 6.868931 5.050047 4.644462 2.671283 3.409886 39 H 6.178724 5.895738 4.631852 2.673734 3.409169 40 H 3.768753 4.054186 2.685666 4.593404 2.150881 41 H 4.923478 7.181513 6.345943 9.903353 7.001255 42 H 7.647866 10.040280 9.651883 14.032492 10.664220 43 H 6.495299 8.710539 8.640792 13.654675 9.861556 44 H 3.317958 5.009261 4.914926 9.819527 6.043665 45 H 2.547034 3.870541 3.480982 8.059854 4.415136 46 H 2.769551 4.830176 4.201557 8.577919 5.090338 47 H 2.706496 4.528112 4.411720 9.426174 5.583012 48 H 3.436935 5.724236 5.408542 10.243247 6.525855 21 22 23 24 25 21 C 0.000000 22 C 1.383469 0.000000 23 C 2.413331 1.404052 0.000000 24 C 2.786491 2.425244 1.402662 0.000000 25 C 2.413256 2.788056 2.414341 1.385040 0.000000 26 C 8.086802 9.135850 9.085857 7.953556 6.729101 27 C 8.793022 9.713539 9.468188 8.223940 7.121802 28 C 10.175092 11.099738 10.836812 9.575244 8.494558 29 C 10.905899 11.929152 11.795135 10.591704 9.431421 30 C 10.353750 11.473138 11.499797 10.391580 9.146176 31 C 8.990423 10.130245 10.212101 9.151961 7.876753 32 H 8.159438 8.621182 8.253595 7.352533 6.813649 33 H 9.176516 10.149610 10.163566 9.188505 8.106323 34 H 5.224248 6.105861 5.920447 4.761498 3.570961 35 H 6.803545 8.073553 8.403872 7.536919 6.159290 36 H 2.896398 4.224321 5.272769 5.298535 4.308203 37 H 1.085871 2.132403 3.392029 3.872257 3.402244 38 H 2.147337 1.084848 2.157448 3.407100 3.872879 39 H 3.871377 3.407404 2.156279 1.084902 2.148023 40 H 3.395067 3.872596 3.398259 2.143582 1.084566 41 H 8.377203 9.184063 8.805738 7.507300 6.505500 42 H 11.985809 13.000074 12.840600 11.618648 10.478633 43 H 11.061628 12.232721 12.345128 11.286250 10.009517 44 H 7.057767 8.214629 8.499795 7.680746 6.431303 45 H 5.431219 6.514918 6.756056 5.970162 4.767451 46 H 6.429010 7.417179 7.316159 6.175064 4.951513 47 H 6.750466 7.906320 8.089000 7.148685 5.847906 48 H 7.820520 8.924233 8.940360 7.836762 6.557730 26 27 28 29 30 26 C 0.000000 27 C 1.395723 0.000000 28 C 2.409147 1.386827 0.000000 29 C 2.827718 2.431084 1.386989 0.000000 30 C 2.445868 2.789022 2.383841 1.390824 0.000000 31 C 1.396137 2.381038 2.723226 2.394849 1.385384 32 H 5.548166 5.476317 6.256420 7.028286 7.085054 33 H 3.045448 3.523076 3.890271 3.874363 3.434077 34 H 3.193283 3.607726 4.994074 5.877292 5.635127 35 H 2.744680 4.028744 4.984414 5.036910 4.080169 36 H 7.273465 8.325215 9.606411 10.001701 9.152002 37 H 8.399290 9.242130 10.606440 11.221989 10.547497 38 H 10.126984 10.749485 12.136310 12.934603 12.432046 39 H 8.168813 8.256512 9.560201 10.672050 10.612461 40 H 5.881227 6.158181 7.514894 8.506056 8.314361 41 H 2.147911 1.082569 2.148486 3.406449 3.871461 42 H 3.911264 3.406216 2.147569 1.083786 2.164754 43 H 3.412504 3.872572 3.381910 2.164881 1.084115 44 H 2.751663 3.993426 4.927278 4.982168 4.052174 45 H 3.456881 4.467205 5.687987 6.116721 5.425209 46 H 3.344994 3.700335 4.808778 5.521351 5.289723 47 H 4.010405 4.743086 5.675646 6.006751 5.446104 48 H 2.665422 3.191384 3.959927 4.296329 3.915067 31 32 33 34 35 31 C 0.000000 32 H 6.392642 0.000000 33 H 2.983224 4.159066 0.000000 34 H 4.433208 4.928236 4.893924 0.000000 35 H 2.805538 7.121882 4.730507 3.524321 0.000000 36 H 7.787053 8.793953 8.470525 5.310622 5.181430 37 H 9.166225 8.694043 9.399805 5.776204 6.820897 38 H 11.075297 9.451373 11.033558 7.144207 8.947165 39 H 9.445407 7.310388 9.424175 5.013387 8.074080 40 H 7.099411 6.310410 7.442092 2.719360 5.609433 41 H 3.369636 5.127488 4.101251 3.167733 4.517152 42 H 3.389325 7.786302 4.633964 6.930834 6.045108 43 H 2.135884 7.879478 3.954063 6.555985 4.551071 44 H 2.815729 5.162920 2.720848 3.608371 2.570154 45 H 4.107677 4.598259 3.812399 2.498060 3.083753 46 H 4.286035 7.330929 6.176081 2.661856 3.059773 47 H 4.446684 8.552093 6.767275 3.928145 2.517279 48 H 3.107129 7.786575 5.646561 3.745908 2.476500 36 37 38 39 40 36 H 0.000000 37 H 2.230209 0.000000 38 H 4.672056 2.458440 0.000000 39 H 6.321784 4.957118 4.301595 0.000000 40 H 4.793195 4.298476 4.957430 2.474900 0.000000 41 H 8.257523 8.937372 10.242428 7.434826 5.492179 42 H 11.065171 12.305108 14.009917 11.660639 9.535549 43 H 9.638527 11.170037 13.158521 11.561906 9.223940 44 H 5.881957 7.105499 9.048769 8.176326 5.946274 45 H 4.767164 5.597560 7.371423 6.503602 4.385490 46 H 5.851340 6.851615 8.433869 6.416178 4.099348 47 H 5.431139 6.914265 8.820692 7.586016 5.225391 48 H 6.728265 8.090393 9.907772 8.112822 5.734419 41 42 43 44 45 41 H 0.000000 42 H 4.290207 0.000000 43 H 4.955084 2.524752 0.000000 44 H 4.476534 5.979570 4.528425 0.000000 45 H 4.536292 7.172189 6.079185 1.773524 0.000000 46 H 3.531850 6.486637 6.126591 4.748093 4.368806 47 H 4.908332 6.930213 6.031220 4.909168 4.839391 48 H 3.534953 5.202348 4.624308 4.431536 4.737700 46 47 48 46 H 0.000000 47 H 1.774078 0.000000 48 H 1.771099 1.770677 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): 0.2372786 0.0718550 0.0647771 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 3123.9186916105 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 : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-22563.chk" B after Tr= -0.000051 0.000059 -0.000073 Rot= 1.000000 -0.000002 -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= 40274688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 962. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2377 2205. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3568 3416. Error on total polarization charges = 0.00496 SCF Done: E(RM06L) = -1795.27804795 A.U. after 5 cycles NFock= 5 Conv=0.82D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001976 -0.000002876 -0.000000519 2 9 -0.000001894 -0.000000271 0.000001609 3 9 -0.000002978 0.000004050 0.000002941 4 8 -0.000000429 0.000001947 0.000002956 5 7 -0.000001777 -0.000003418 0.000003713 6 7 -0.000003298 0.000002133 0.000000555 7 7 -0.000005100 0.000000127 0.000002139 8 7 0.000004928 -0.000001444 -0.000001487 9 7 0.000003050 -0.000000734 -0.000000144 10 6 -0.000000003 0.000002603 0.000001975 11 6 -0.000000130 0.000004795 -0.000002488 12 6 0.000000075 0.000006206 0.000001142 13 6 0.000000355 -0.000006417 0.000001726 14 6 0.000002428 0.000002437 -0.000000949 15 6 -0.000001045 -0.000001459 -0.000002786 16 6 -0.000004837 -0.000000924 0.000000686 17 6 -0.000000120 -0.000003525 0.000001445 18 6 -0.000001098 -0.000000047 -0.000002090 19 6 -0.000002335 0.000001446 -0.000003589 20 6 -0.000000585 -0.000000744 -0.000001222 21 6 0.000000144 -0.000001981 0.000002556 22 6 -0.000001916 -0.000000851 0.000000589 23 6 0.000004030 -0.000001769 -0.000000268 24 6 0.000001864 0.000000115 -0.000002394 25 6 0.000004067 -0.000001756 -0.000001755 26 6 -0.000000523 0.000001764 -0.000001505 27 6 -0.000001557 0.000002100 0.000000528 28 6 0.000005623 0.000000758 -0.000004646 29 6 -0.000002802 0.000002451 0.000002853 30 6 -0.000000999 0.000001436 0.000000212 31 6 0.000001132 -0.000001300 -0.000002124 32 1 -0.000002700 0.000001701 0.000001982 33 1 -0.000001900 0.000000521 0.000002082 34 1 -0.000000436 0.000000210 -0.000001064 35 1 0.000001221 -0.000001596 -0.000000526 36 1 0.000000112 -0.000003365 -0.000000797 37 1 0.000001082 -0.000002589 -0.000001085 38 1 0.000000437 -0.000001972 -0.000001080 39 1 0.000001860 0.000000821 -0.000001235 40 1 0.000001435 0.000000063 -0.000000519 41 1 0.000000161 0.000002161 0.000000414 42 1 -0.000000172 0.000002205 0.000000495 43 1 -0.000000911 0.000000344 0.000000979 44 1 -0.000001389 -0.000001999 0.000003160 45 1 -0.000001488 -0.000001214 -0.000000551 46 1 0.000002662 0.000000289 -0.000000265 47 1 0.000002846 -0.000000026 -0.000000796 48 1 0.000000932 -0.000000408 -0.000000855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006417 RMS 0.000002160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004357 RMS 0.000000968 Search for a local minimum. Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -2.92D-09 DEPred=-2.25D-09 R= 1.30D+00 Trust test= 1.30D+00 RLast= 6.13D-04 DXMaxT set to 3.16D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00164 0.00261 0.00365 0.00440 0.00781 Eigenvalues --- 0.00955 0.01198 0.01241 0.01532 0.01627 Eigenvalues --- 0.01629 0.01804 0.01882 0.02041 0.02047 Eigenvalues --- 0.02123 0.02132 0.02153 0.02173 0.02173 Eigenvalues --- 0.02184 0.02202 0.02209 0.02216 0.02231 Eigenvalues --- 0.02236 0.02243 0.02258 0.02261 0.02274 Eigenvalues --- 0.02316 0.02414 0.02460 0.02492 0.03226 Eigenvalues --- 0.04479 0.04611 0.04788 0.05017 0.05515 Eigenvalues --- 0.05572 0.05673 0.05830 0.05937 0.06490 Eigenvalues --- 0.07175 0.08371 0.08699 0.09526 0.12659 Eigenvalues --- 0.15454 0.15795 0.15919 0.15992 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16008 0.16014 Eigenvalues --- 0.16021 0.16106 0.16178 0.16435 0.16797 Eigenvalues --- 0.19099 0.19499 0.20359 0.22033 0.22354 Eigenvalues --- 0.22625 0.23027 0.23446 0.23454 0.23982 Eigenvalues --- 0.24390 0.24526 0.24774 0.24949 0.24997 Eigenvalues --- 0.25014 0.25205 0.25392 0.26114 0.26232 Eigenvalues --- 0.27097 0.29265 0.29409 0.29777 0.30008 Eigenvalues --- 0.31945 0.33267 0.33814 0.34441 0.34495 Eigenvalues --- 0.34524 0.34583 0.34922 0.34983 0.35315 Eigenvalues --- 0.35401 0.35456 0.35459 0.35497 0.35557 Eigenvalues --- 0.35701 0.35827 0.35989 0.36269 0.37004 Eigenvalues --- 0.39111 0.39773 0.41506 0.42208 0.42315 Eigenvalues --- 0.43306 0.43461 0.44674 0.45200 0.46475 Eigenvalues --- 0.46621 0.46680 0.46988 0.47042 0.47369 Eigenvalues --- 0.47714 0.48187 0.49421 0.50131 0.51810 Eigenvalues --- 0.52554 0.53276 0.53871 0.55839 0.58936 Eigenvalues --- 0.63777 0.70421 1.23396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-7.10768995D-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= 1.64211305D-03 Quartic linear search produced a step of 0.41015. Iteration 1 RMS(Cart)= 0.00013547 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29800 -0.00000 -0.00000 -0.00000 -0.00001 3.29799 R2 3.23768 0.00000 0.00000 -0.00000 0.00000 3.23768 R3 2.57114 0.00000 0.00000 0.00000 0.00000 2.57114 R4 2.54163 -0.00000 0.00000 -0.00001 -0.00001 2.54162 R5 2.65915 -0.00000 0.00000 -0.00000 -0.00000 2.65915 R6 1.83839 -0.00000 -0.00000 0.00000 0.00000 1.83839 R7 2.56787 -0.00000 0.00001 -0.00000 0.00000 2.56787 R8 2.55265 0.00000 -0.00000 0.00000 0.00000 2.55265 R9 2.73058 -0.00000 -0.00000 -0.00000 -0.00001 2.73057 R10 2.50544 0.00000 0.00000 -0.00000 -0.00000 2.50544 R11 2.56839 0.00000 -0.00000 0.00000 -0.00000 2.56839 R12 2.49712 -0.00000 0.00000 -0.00000 -0.00000 2.49712 R13 2.46812 0.00000 -0.00000 0.00000 0.00000 2.46812 R14 2.60553 0.00000 -0.00000 0.00000 0.00000 2.60553 R15 2.20866 0.00000 -0.00000 0.00000 -0.00000 2.20866 R16 2.04323 -0.00000 0.00000 -0.00000 0.00000 2.04323 R17 2.04521 -0.00000 0.00000 -0.00000 -0.00000 2.04521 R18 2.92917 0.00000 -0.00001 0.00001 0.00000 2.92917 R19 2.06507 -0.00000 0.00000 -0.00000 -0.00000 2.06507 R20 2.06461 -0.00000 0.00000 -0.00000 0.00000 2.06461 R21 2.95406 -0.00000 -0.00001 -0.00000 -0.00001 2.95405 R22 2.87265 0.00000 0.00000 0.00001 0.00001 2.87267 R23 2.88869 0.00000 0.00000 0.00000 0.00000 2.88869 R24 2.83458 0.00000 -0.00000 0.00000 0.00000 2.83459 R25 2.06817 -0.00000 0.00000 -0.00000 -0.00000 2.06817 R26 2.06430 0.00000 0.00000 0.00000 0.00000 2.06430 R27 2.06454 -0.00000 -0.00000 -0.00000 -0.00000 2.06453 R28 2.06571 0.00000 0.00000 -0.00000 0.00000 2.06571 R29 2.59863 -0.00000 -0.00000 -0.00000 -0.00000 2.59863 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76623 -0.00000 -0.00000 -0.00000 -0.00000 2.76622 R32 2.69229 -0.00000 0.00000 -0.00001 -0.00000 2.69229 R33 2.65265 0.00000 0.00000 0.00000 0.00000 2.65266 R34 2.65124 0.00000 0.00000 0.00000 0.00000 2.65124 R35 2.61438 -0.00000 -0.00000 -0.00000 -0.00000 2.61437 R36 2.05200 -0.00000 0.00000 -0.00000 0.00000 2.05200 R37 2.65327 0.00000 0.00000 0.00000 0.00000 2.65328 R38 2.05007 -0.00000 0.00000 -0.00000 0.00000 2.05007 R39 2.65065 0.00000 -0.00000 0.00000 0.00000 2.65065 R40 2.61735 -0.00000 -0.00000 -0.00000 -0.00000 2.61734 R41 2.05017 0.00000 0.00000 -0.00000 0.00000 2.05017 R42 2.04953 -0.00000 0.00000 0.00000 0.00000 2.04953 R43 2.63753 0.00000 -0.00000 0.00000 -0.00000 2.63753 R44 2.63832 -0.00000 0.00000 -0.00000 0.00000 2.63832 R45 2.62072 0.00000 0.00000 0.00000 0.00000 2.62073 R46 2.04576 -0.00000 -0.00000 -0.00000 -0.00000 2.04576 R47 2.62103 0.00000 -0.00000 0.00000 -0.00000 2.62103 R48 2.62828 -0.00000 0.00000 -0.00000 0.00000 2.62828 R49 2.04806 0.00000 -0.00000 0.00000 0.00000 2.04806 R50 2.61800 -0.00000 -0.00000 -0.00000 -0.00000 2.61799 R51 2.04868 -0.00000 0.00000 -0.00000 0.00000 2.04868 A1 1.55894 0.00000 -0.00000 0.00001 0.00000 1.55895 A2 1.86165 -0.00000 -0.00000 -0.00000 -0.00000 1.86165 A3 1.91421 -0.00000 -0.00001 0.00000 -0.00000 1.91421 A4 2.10184 -0.00000 0.00001 -0.00001 -0.00000 2.10184 A5 2.26356 0.00000 -0.00000 0.00000 0.00000 2.26356 A6 1.77475 0.00000 0.00001 -0.00000 0.00001 1.77476 A7 1.77918 0.00000 0.00000 0.00000 0.00001 1.77919 A8 1.95606 -0.00000 0.00000 -0.00000 -0.00000 1.95605 A9 2.02393 -0.00000 -0.00001 -0.00000 -0.00001 2.02392 A10 2.11371 -0.00000 0.00000 -0.00000 -0.00000 2.11371 A11 2.14552 0.00000 0.00000 0.00000 0.00001 2.14552 A12 1.93262 -0.00000 0.00000 -0.00000 -0.00000 1.93262 A13 2.14065 0.00000 0.00001 0.00000 0.00001 2.14066 A14 2.20986 0.00000 -0.00001 0.00000 -0.00001 2.20985 A15 1.95747 0.00000 0.00000 0.00000 0.00000 1.95747 A16 1.90350 0.00000 0.00000 0.00001 0.00001 1.90351 A17 1.86021 0.00000 -0.00000 -0.00000 -0.00001 1.86020 A18 1.93023 0.00000 0.00000 0.00001 0.00001 1.93024 A19 1.91654 -0.00000 -0.00000 -0.00001 -0.00001 1.91653 A20 1.89362 -0.00000 0.00000 -0.00001 -0.00001 1.89362 A21 1.91682 -0.00000 -0.00001 -0.00000 -0.00001 1.91681 A22 1.92756 -0.00000 0.00001 0.00000 0.00001 1.92756 A23 1.86323 0.00000 -0.00000 0.00002 0.00002 1.86324 A24 1.91263 0.00000 -0.00000 -0.00000 -0.00001 1.91262 A25 1.91129 0.00000 0.00001 0.00000 0.00001 1.91130 A26 1.93178 -0.00000 -0.00000 -0.00001 -0.00002 1.93176 A27 1.93599 0.00000 0.00000 -0.00000 0.00000 1.93599 A28 1.93106 -0.00000 0.00000 0.00000 0.00001 1.93106 A29 1.88266 -0.00000 -0.00000 -0.00001 -0.00001 1.88265 A30 1.92287 0.00000 -0.00001 0.00000 -0.00001 1.92285 A31 1.90474 -0.00000 0.00000 -0.00000 0.00000 1.90474 A32 1.88519 0.00000 0.00000 0.00000 0.00001 1.88520 A33 1.92246 -0.00000 -0.00001 -0.00001 -0.00001 1.92245 A34 1.93538 -0.00000 0.00000 -0.00000 -0.00000 1.93538 A35 1.93134 0.00000 0.00001 0.00000 0.00001 1.93135 A36 1.89506 0.00000 -0.00000 0.00000 0.00000 1.89506 A37 1.88961 0.00000 -0.00001 0.00000 -0.00000 1.88961 A38 1.88880 -0.00000 0.00000 0.00000 0.00000 1.88880 A39 1.98608 0.00000 0.00000 -0.00000 -0.00000 1.98608 A40 2.13227 0.00000 0.00001 0.00001 0.00002 2.13229 A41 2.16482 -0.00000 -0.00001 -0.00001 -0.00002 2.16479 A42 1.93260 -0.00000 -0.00000 -0.00001 -0.00001 1.93260 A43 2.10393 0.00000 0.00000 0.00000 0.00001 2.10394 A44 2.24650 0.00000 -0.00000 0.00000 0.00000 2.24650 A45 1.99107 0.00000 -0.00000 0.00001 0.00001 1.99108 A46 2.08877 -0.00000 0.00000 -0.00000 -0.00000 2.08877 A47 2.20330 -0.00000 0.00000 -0.00000 -0.00000 2.20329 A48 2.11593 -0.00000 -0.00000 -0.00000 -0.00000 2.11593 A49 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A50 2.06983 0.00000 0.00000 0.00000 0.00000 2.06984 A51 2.11182 -0.00000 -0.00000 -0.00000 -0.00000 2.11182 A52 2.09535 0.00000 -0.00000 -0.00000 -0.00000 2.09535 A53 2.07596 0.00000 0.00000 0.00000 0.00000 2.07596 A54 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A55 2.10184 0.00000 0.00000 0.00000 0.00000 2.10184 A56 2.08802 0.00000 -0.00000 0.00000 0.00000 2.08802 A57 2.09662 -0.00000 0.00000 -0.00000 -0.00000 2.09662 A58 2.09990 -0.00000 -0.00000 -0.00000 -0.00000 2.09990 A59 2.08667 0.00000 -0.00000 0.00000 0.00000 2.08667 A60 2.09454 -0.00000 0.00000 -0.00000 0.00000 2.09454 A61 2.08808 0.00000 -0.00000 0.00000 -0.00000 2.08808 A62 2.10056 -0.00000 0.00000 -0.00000 -0.00000 2.10056 A63 2.11018 -0.00000 -0.00000 -0.00000 -0.00000 2.11018 A64 2.07930 0.00000 0.00000 0.00000 0.00000 2.07930 A65 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A66 2.10329 0.00000 -0.00000 0.00001 0.00001 2.10330 A67 2.13642 -0.00000 0.00000 -0.00001 -0.00001 2.13641 A68 2.04284 -0.00000 0.00000 -0.00000 -0.00000 2.04284 A69 2.09351 0.00000 -0.00000 0.00000 0.00000 2.09351 A70 2.08774 -0.00000 -0.00000 -0.00000 -0.00000 2.08774 A71 2.10188 -0.00000 0.00000 -0.00000 0.00000 2.10188 A72 2.07148 0.00000 -0.00000 0.00000 0.00000 2.07149 A73 2.07486 0.00000 -0.00000 0.00000 0.00000 2.07486 A74 2.13684 -0.00000 0.00000 -0.00000 -0.00000 2.13684 A75 2.06339 0.00000 -0.00000 0.00000 0.00000 2.06340 A76 2.09844 -0.00000 0.00000 -0.00000 -0.00000 2.09844 A77 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A78 2.08090 -0.00000 0.00000 -0.00000 -0.00000 2.08090 A79 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 A80 2.08118 0.00000 -0.00000 0.00000 -0.00000 2.08118 A81 2.08188 -0.00000 0.00000 -0.00001 -0.00001 2.08188 A82 2.05232 -0.00000 0.00000 0.00000 0.00000 2.05232 A83 2.14889 0.00000 -0.00000 0.00000 0.00000 2.14889 A84 3.13995 0.00000 -0.00000 0.00001 0.00000 3.13995 A85 3.14335 -0.00000 0.00001 -0.00001 0.00001 3.14335 D1 -0.00059 -0.00000 0.00000 -0.00001 -0.00001 -0.00060 D2 3.13392 0.00000 -0.00000 0.00001 0.00001 3.13394 D3 0.00467 0.00000 -0.00000 0.00001 0.00001 0.00468 D4 -3.11991 0.00000 0.00000 0.00001 0.00002 -3.11989 D5 1.18107 0.00000 0.00005 0.00005 0.00010 1.18117 D6 -0.93033 0.00000 0.00005 0.00005 0.00010 -0.93022 D7 -3.03149 0.00000 0.00005 0.00006 0.00011 -3.03138 D8 0.01006 0.00000 0.00001 -0.00001 -0.00000 0.01006 D9 3.06932 0.00000 -0.00003 -0.00000 -0.00004 3.06928 D10 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D28 0.00747 0.00000 -0.00000 0.00000 0.00000 0.00748 D29 3.13969 -0.00000 -0.00001 -0.00000 -0.00001 3.13968 D30 0.94865 0.00000 -0.00002 0.00001 -0.00000 0.94865 D31 3.06902 0.00000 -0.00001 0.00001 -0.00000 3.06901 D32 -1.09209 -0.00000 -0.00001 -0.00001 -0.00002 -1.09212 D33 3.07770 0.00000 -0.00001 0.00003 0.00002 3.07772 D34 -1.08512 0.00000 -0.00000 0.00003 0.00002 -1.08510 D35 1.03695 -0.00000 -0.00000 0.00001 0.00000 1.03696 D36 -1.11619 0.00000 -0.00001 0.00002 0.00001 -1.11618 D37 1.00418 -0.00000 -0.00001 0.00002 0.00001 1.00419 D38 3.12625 -0.00000 -0.00000 -0.00000 -0.00001 3.12624 D39 -1.01121 -0.00000 0.00000 -0.00001 -0.00001 -1.01123 D40 1.12829 -0.00000 -0.00001 -0.00001 -0.00002 1.12827 D41 -3.09634 -0.00000 -0.00000 -0.00001 -0.00001 -3.09636 D42 -3.12511 0.00000 0.00000 -0.00001 -0.00000 -3.12511 D43 -0.98561 -0.00000 -0.00001 -0.00001 -0.00001 -0.98562 D44 1.07295 0.00000 -0.00000 -0.00000 -0.00000 1.07294 D45 1.04837 0.00000 -0.00000 0.00000 -0.00000 1.04837 D46 -3.09531 0.00000 -0.00001 0.00001 -0.00001 -3.09532 D47 -1.03676 0.00000 -0.00001 0.00001 0.00000 -1.03676 D48 -0.03650 0.00000 0.00002 0.00002 0.00004 -0.03646 D49 -3.13836 0.00000 0.00001 0.00001 0.00002 -3.13833 D50 2.03773 0.00000 0.00001 0.00003 0.00005 2.03777 D51 -1.06413 0.00000 0.00001 0.00002 0.00003 -1.06410 D52 -2.13495 0.00000 0.00001 0.00002 0.00003 -2.13492 D53 1.04638 -0.00000 0.00001 0.00001 0.00002 1.04639 D54 1.01367 -0.00000 -0.00002 -0.00003 -0.00004 1.01363 D55 3.11187 -0.00000 -0.00002 -0.00003 -0.00005 3.11182 D56 -1.07514 -0.00000 -0.00001 -0.00003 -0.00004 -1.07517 D57 -1.13057 0.00000 -0.00002 -0.00003 -0.00005 -1.13062 D58 0.96762 -0.00000 -0.00002 -0.00004 -0.00005 0.96757 D59 3.06380 0.00000 -0.00001 -0.00003 -0.00004 3.06376 D60 3.08552 -0.00000 -0.00001 -0.00004 -0.00005 3.08547 D61 -1.09946 -0.00000 -0.00002 -0.00004 -0.00006 -1.09952 D62 0.99672 -0.00000 -0.00001 -0.00004 -0.00005 0.99667 D63 2.31073 -0.00000 -0.00002 -0.00007 -0.00009 2.31063 D64 -0.83868 0.00000 -0.00003 -0.00005 -0.00007 -0.83875 D65 -1.82532 -0.00000 -0.00002 -0.00007 -0.00009 -1.82541 D66 1.30846 0.00000 -0.00003 -0.00005 -0.00007 1.30839 D67 0.25372 -0.00000 -0.00002 -0.00007 -0.00009 0.25363 D68 -2.89568 0.00000 -0.00003 -0.00004 -0.00007 -2.89575 D69 -0.00781 -0.00000 0.00000 -0.00001 -0.00001 -0.00782 D70 -3.13931 0.00000 0.00001 -0.00000 0.00000 -3.13930 D71 3.11500 -0.00000 -0.00000 -0.00001 -0.00002 3.11499 D72 -0.01649 -0.00000 0.00000 -0.00000 -0.00000 -0.01649 D73 3.00516 -0.00000 -0.00005 -0.00005 -0.00010 3.00505 D74 -0.13909 -0.00000 -0.00005 -0.00006 -0.00011 -0.13920 D75 -0.14705 -0.00000 -0.00006 -0.00006 -0.00012 -0.14717 D76 2.99189 -0.00000 -0.00006 -0.00007 -0.00012 2.99177 D77 3.13346 -0.00000 -0.00001 -0.00001 -0.00001 3.13345 D78 -0.01990 -0.00000 -0.00001 -0.00001 -0.00002 -0.01992 D79 -0.00552 -0.00000 -0.00000 -0.00000 -0.00001 -0.00553 D80 3.12431 -0.00000 -0.00001 -0.00001 -0.00002 3.12429 D81 -3.13486 0.00000 0.00001 0.00000 0.00001 -3.13485 D82 0.00046 0.00000 0.00000 0.00000 0.00001 0.00047 D83 0.00415 0.00000 0.00000 0.00000 0.00001 0.00416 D84 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D85 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D86 3.13906 0.00000 -0.00000 0.00000 0.00000 3.13906 D87 -3.12717 0.00000 0.00001 0.00001 0.00001 -3.12716 D88 0.00911 0.00000 0.00001 0.00000 0.00001 0.00911 D89 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D90 0.00139 0.00000 0.00000 0.00000 0.00000 0.00140 D91 0.00539 0.00000 0.00000 0.00000 0.00001 0.00540 D92 -3.13492 0.00000 0.00000 0.00000 0.00001 -3.13492 D93 3.14013 -0.00000 -0.00000 -0.00000 -0.00000 3.14012 D94 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D95 -0.00274 -0.00000 -0.00000 -0.00000 -0.00000 -0.00274 D96 3.14041 -0.00000 -0.00000 -0.00000 -0.00000 3.14041 D97 -0.00007 0.00000 -0.00000 0.00000 0.00000 -0.00007 D98 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D99 3.13995 -0.00000 -0.00000 -0.00000 -0.00000 3.13995 D100 0.00468 0.00000 -0.00000 0.00000 0.00000 0.00469 D101 -3.10388 0.00000 -0.00000 -0.00000 -0.00001 -3.10389 D102 0.02627 -0.00000 -0.00001 -0.00001 -0.00002 0.02625 D103 0.00005 0.00000 0.00000 0.00001 0.00001 0.00005 D104 3.13019 0.00000 -0.00000 0.00000 0.00000 3.13019 D105 -0.02371 0.00000 -0.00000 0.00001 0.00001 -0.02370 D106 3.10266 -0.00000 0.00000 -0.00000 0.00000 3.10266 D107 -3.12687 0.00000 -0.00001 0.00000 -0.00001 -3.12687 D108 -0.00050 -0.00000 -0.00000 -0.00001 -0.00001 -0.00051 D109 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D110 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D111 0.01069 -0.00000 0.00001 -0.00000 0.00000 0.01069 D112 -3.12936 0.00000 0.00001 0.00000 0.00001 -3.12935 D113 -3.14101 -0.00000 -0.00000 0.00000 -0.00000 -3.14101 D114 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D115 -0.00096 -0.00000 -0.00000 -0.00001 -0.00001 -0.00097 D116 3.13898 -0.00000 0.00000 -0.00001 -0.00000 3.13897 D117 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D118 3.13995 0.00000 0.00001 -0.00000 0.00001 3.13995 D119 -3.13942 -0.00000 -0.00000 0.00000 -0.00000 -3.13942 D120 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D121 3.12684 -0.00000 0.00001 -0.00000 0.00000 3.12684 D122 0.00022 0.00000 0.00000 0.00001 0.00001 0.00023 D123 -0.01266 -0.00000 0.00000 -0.00000 -0.00000 -0.01266 D124 -3.13928 0.00000 -0.00000 0.00001 0.00001 -3.13927 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000752 0.000006 NO RMS Displacement 0.000135 0.000004 NO Predicted change in Energy=-9.914229D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.939838 8.026611 6.699286 2 9 0 -2.031120 10.798025 2.879534 3 9 0 2.339195 9.531561 -0.080935 4 8 0 1.112799 8.395407 4.405337 5 7 0 1.139411 11.166617 5.049046 6 7 0 2.191938 10.892151 5.863514 7 7 0 2.720470 12.545294 4.390235 8 7 0 -0.473043 7.344758 6.497208 9 7 0 3.686973 4.179726 12.063250 10 6 0 3.102701 11.749259 5.423422 11 6 0 1.479739 12.142511 4.179285 12 6 0 -0.070577 10.380643 5.126949 13 6 0 -0.040764 9.164859 4.165888 14 6 0 -1.326515 8.300529 4.374273 15 6 0 -1.317437 7.078331 3.456201 16 6 0 -1.448523 7.870908 5.806242 17 6 0 -2.169857 7.336990 8.065656 18 6 0 -0.857225 7.037944 7.785355 19 6 0 2.914966 4.669732 11.335291 20 6 0 0.108867 6.436346 8.705965 21 6 0 -0.193442 6.260043 10.065366 22 6 0 0.719680 5.682157 10.929218 23 6 0 1.971634 5.265452 10.449287 24 6 0 2.286491 5.441220 9.093767 25 6 0 1.363971 6.019495 8.237680 26 6 0 0.049703 9.655049 2.729788 27 6 0 1.163328 9.349900 1.945717 28 6 0 1.254488 9.840543 0.651787 29 6 0 0.270096 10.638383 0.087729 30 6 0 -0.845356 10.950005 0.857828 31 6 0 -0.934155 10.458145 2.149908 32 1 0 4.083264 11.803639 5.875744 33 1 0 0.795880 12.522889 3.431640 34 1 0 1.005872 7.999419 5.287473 35 1 0 -2.193013 8.924008 4.132974 36 1 0 -2.718702 7.176123 8.982313 37 1 0 -1.151604 6.588781 10.456484 38 1 0 0.477228 5.552504 11.978647 39 1 0 3.253912 5.120720 8.721756 40 1 0 1.606033 6.149712 7.188521 41 1 0 1.956458 8.738942 2.357575 42 1 0 0.379146 11.004531 -0.926489 43 1 0 -1.645898 11.570415 0.471139 44 1 0 -0.927708 11.022363 4.908528 45 1 0 -0.151336 10.034142 6.159941 46 1 0 -0.427670 6.473122 3.644185 47 1 0 -2.201571 6.458785 3.623638 48 1 0 -1.308249 7.384324 2.406817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.805935 0.000000 3 F 8.723788 5.428441 0.000000 4 O 4.671412 4.240857 4.787643 0.000000 5 N 5.405849 3.859392 5.516303 2.845114 0.000000 6 N 5.936747 5.171771 6.099948 3.086187 1.358861 7 N 7.601927 5.283254 5.405490 4.450437 2.198756 8 N 2.567263 5.238341 7.480826 2.827487 4.393607 9 N 9.353356 12.682236 13.339411 9.112737 10.222807 10 C 7.210979 5.807954 5.983233 4.030450 2.081859 11 C 6.543982 3.977829 5.070029 3.771807 1.350805 12 C 4.030679 3.011447 5.800862 2.421211 1.444955 13 C 4.014766 2.878099 4.882027 1.407160 2.485924 14 C 2.843155 2.994695 5.899301 2.441356 3.840647 15 C 3.748202 3.831189 5.648065 2.922601 5.028652 16 C 1.745220 4.180078 7.194681 2.966143 4.258221 17 C 1.713306 6.236495 9.566329 5.029316 5.892134 18 C 2.548389 6.291527 8.849506 4.141042 5.340402 19 C 8.187790 11.555066 12.421719 8.071724 9.212979 20 C 3.981244 7.586242 9.579370 4.831273 6.067169 21 C 4.689771 8.695201 10.957395 6.188859 7.142439 22 C 6.064723 9.926551 11.775577 7.076531 8.051825 23 C 6.768240 10.194732 11.367513 6.860288 8.042322 24 C 6.303357 9.271128 10.045338 5.664464 7.103220 25 C 4.991788 7.941707 9.082127 4.516072 6.058934 26 C 5.229349 2.378790 3.627284 2.350390 2.975107 27 C 6.417436 3.629542 2.350103 2.638814 3.596065 28 C 7.579906 4.083485 1.344969 4.024628 4.594301 29 C 7.799854 3.621500 2.352589 4.937897 5.064524 30 C 6.859717 2.348708 3.610350 4.790110 4.642470 31 C 5.534615 1.360590 4.068175 3.678568 3.634090 32 H 8.016740 6.882894 6.609549 4.754135 3.123379 33 H 6.696986 3.357366 4.864982 4.252603 2.138572 34 H 4.190774 4.780552 5.739775 0.972833 3.178965 35 H 2.819402 2.260367 6.218284 3.358867 4.119895 36 H 2.446312 7.129856 10.642973 6.092271 6.802916 37 H 4.402462 8.712144 11.484025 6.708786 7.446188 38 H 6.757899 10.798201 12.834849 8.114252 8.942937 39 H 7.134222 9.710556 9.888356 5.825754 7.383277 40 H 4.942373 7.307740 8.051051 3.610061 5.473977 41 H 6.582673 4.518080 2.592502 2.241228 3.715533 42 H 8.833805 4.509749 2.593529 5.981148 6.025885 43 H 7.281665 2.558388 4.510286 5.759253 5.373847 44 H 4.028649 2.320487 6.147348 3.364189 2.076906 45 H 3.478048 3.857224 6.738239 2.713324 2.045144 46 H 4.249466 4.675524 5.557528 2.578289 5.143760 47 H 3.530259 4.405876 6.616976 3.917475 5.946229 48 H 4.636800 3.521272 4.909520 3.298158 5.222849 6 7 8 9 10 6 N 0.000000 7 N 2.276571 0.000000 8 N 4.481929 6.456270 0.000000 9 N 9.258969 11.392629 7.635705 0.000000 10 C 1.325822 1.359134 5.773957 10.085956 0.000000 11 C 2.215233 1.321420 5.674905 11.420802 2.082434 12 C 2.433751 3.608103 3.355023 10.034083 3.468530 13 C 3.294000 4.370594 2.989094 10.055640 4.259330 14 C 4.616693 5.864842 2.479670 10.061632 5.710727 15 C 5.714551 6.860379 3.167287 10.369538 6.724965 16 C 4.731189 6.421484 1.306074 8.896532 5.991811 17 C 6.042670 8.034329 2.310686 7.762185 7.365418 18 C 5.276911 7.393081 1.378788 6.864367 6.592134 19 C 8.317548 10.502194 6.483935 1.168771 9.225244 20 C 5.680925 7.922451 2.458137 5.400606 6.925689 21 C 6.693431 8.955578 3.739858 4.834964 7.908457 22 C 7.414373 9.688348 4.881551 3.513994 8.532426 23 C 7.262065 9.500998 5.091060 2.593466 8.281207 24 C 6.336886 8.531085 4.240354 3.517179 7.343636 25 C 5.483154 7.696036 2.856604 4.839016 6.616149 26 C 3.992472 4.271253 4.450186 11.415884 4.578447 27 C 4.334249 4.314036 5.235873 11.638899 4.648928 28 C 5.398777 4.841568 6.586520 12.968552 5.461465 29 C 6.092419 5.305865 7.244421 14.028628 6.142257 30 C 5.855373 5.266684 6.703657 13.854247 6.088564 31 C 4.873570 4.767761 5.367011 12.611412 5.355285 32 H 2.099541 2.148021 6.405292 9.826817 1.081229 33 H 3.243809 2.150222 6.149871 12.347934 3.144380 34 H 3.179068 4.940633 2.019710 8.227364 4.298426 35 H 5.108439 6.109190 3.322940 10.953160 6.139371 36 H 6.902909 8.916264 3.353680 7.713834 8.213891 37 H 7.126966 9.341969 4.087519 5.638889 8.370266 38 H 8.297404 10.560078 5.844773 3.492011 9.394885 39 H 6.527384 8.612254 4.877002 3.498371 7.405363 40 H 4.958796 7.069359 2.495717 5.654568 6.058920 41 H 4.121088 4.382207 4.998277 10.861918 4.446943 42 H 7.028726 6.010267 8.320543 15.041709 6.949370 43 H 6.653325 5.947678 7.452870 14.745807 6.863402 44 H 3.265141 3.987123 4.031799 10.922775 4.127674 45 H 2.512963 4.205355 2.729474 9.157285 3.751379 46 H 5.596033 6.880308 2.983545 9.647311 6.592937 47 H 6.631343 7.865097 3.468453 10.540215 7.704781 48 H 6.041930 6.841063 4.174977 11.334390 6.899931 11 12 13 14 15 11 C 0.000000 12 C 2.530953 0.000000 13 C 3.343429 1.550051 0.000000 14 C 4.761712 2.543772 1.563216 0.000000 15 C 5.830348 3.905294 2.546988 1.528629 0.000000 16 C 5.428471 2.942608 2.519296 1.499998 2.483556 17 C 7.177497 4.723008 4.804408 3.907166 4.694742 18 C 6.672462 4.342761 4.276788 3.667401 4.353734 19 C 10.445607 8.948266 8.963417 8.923486 9.262539 20 C 7.411507 5.329074 5.299006 4.929406 5.477819 21 C 8.488163 6.432916 6.577622 6.151096 6.753815 22 C 9.374190 7.507769 7.645267 7.349155 7.870522 23 C 9.319272 7.659183 7.663956 7.549521 7.937743 24 C 8.349268 6.759387 6.600424 6.595686 6.888438 25 C 7.346788 5.545646 5.333487 5.231419 5.583334 26 C 3.214578 2.507456 1.520150 2.536342 3.006032 27 C 3.589933 3.564434 2.532437 3.632958 3.687246 28 C 4.218179 4.698360 3.805672 4.784362 4.702058 29 C 4.523988 5.057295 4.347332 5.137041 5.151780 30 C 4.226134 4.376054 3.844135 4.429066 4.686605 31 C 3.575240 3.100733 2.556347 3.123628 3.643686 32 H 3.125884 4.454212 5.185979 6.617545 7.572998 33 H 1.082277 2.866015 3.537720 4.818863 5.840371 34 H 4.314839 2.618155 1.926564 2.522822 3.098342 35 H 4.883647 2.759439 2.165933 1.094427 2.152017 36 H 8.084614 5.669687 5.858700 4.943329 5.701843 37 H 8.784709 6.629538 6.887796 6.320915 7.019339 38 H 10.259789 8.399808 8.623029 8.284421 8.842005 39 H 8.549109 7.186212 6.925740 7.070509 7.242619 40 H 6.707092 4.996186 4.575955 4.598461 4.831069 41 H 3.889752 3.804403 2.727691 3.877781 3.831840 42 H 5.345580 6.102098 5.430748 6.190233 6.123840 43 H 4.883364 5.057051 4.691943 5.101825 5.403453 44 H 2.753602 1.092789 2.188265 2.802295 4.220964 45 H 3.320937 1.092546 2.178102 2.752284 4.172148 46 H 6.005539 4.194618 2.768992 2.163415 1.092383 47 H 6.794522 4.709783 3.505133 2.172832 1.092504 48 H 5.792656 4.231889 2.805558 2.170403 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.431120 0.000000 18 C 2.227184 1.375136 0.000000 19 C 7.736791 6.607586 5.695603 0.000000 20 C 3.590518 2.532535 1.463822 4.231840 0.000000 21 C 4.723373 3.010792 2.498838 3.715372 1.403726 22 C 5.978011 4.391797 3.769438 2.451363 2.425850 23 C 6.328012 5.208158 4.270914 1.424696 2.807146 24 C 5.537286 4.950757 3.760907 2.452469 2.425431 25 C 4.153281 3.775357 2.485065 3.717881 1.402976 26 C 3.859069 6.226664 5.764592 10.349773 6.788095 27 C 4.890075 7.253660 6.597663 10.636555 7.436507 28 C 6.144439 8.541626 7.949949 11.984645 8.818775 29 C 6.581334 8.972174 8.572483 13.004914 9.589426 30 C 5.859305 8.170739 7.955815 12.781200 9.103675 31 C 4.508563 6.801812 6.592568 11.519232 7.761742 32 H 6.787626 7.990506 7.125089 9.058929 7.253538 33 H 5.684805 7.560639 7.195291 11.341530 8.083099 34 H 2.511910 4.271109 3.261132 7.162929 3.864441 35 H 2.112608 4.240891 4.322205 9.801208 5.692043 36 H 3.490488 1.080448 2.217408 6.599751 2.935776 37 H 4.832883 2.704202 2.724580 4.581707 2.162485 38 H 6.868923 5.050044 4.644459 2.671285 3.409885 39 H 6.178725 5.895726 4.631850 2.673731 3.409168 40 H 3.768756 4.054175 2.685667 4.593402 2.150884 41 H 4.923482 7.181513 6.345944 9.903362 7.001256 42 H 7.647851 10.040266 9.651873 14.032508 10.664217 43 H 6.495278 8.710518 8.640779 13.654695 9.861552 44 H 3.317953 5.009229 4.914947 9.819641 6.043721 45 H 2.547034 3.870505 3.481014 8.059984 4.415210 46 H 2.769554 4.830206 4.201527 8.577793 5.090268 47 H 2.706462 4.528110 4.411642 9.425988 5.582891 48 H 3.436936 5.724253 5.408519 10.243154 6.525806 21 22 23 24 25 21 C 0.000000 22 C 1.383468 0.000000 23 C 2.413330 1.404054 0.000000 24 C 2.786493 2.425248 1.402663 0.000000 25 C 2.413262 2.788061 2.414340 1.385038 0.000000 26 C 8.086773 9.135830 9.085871 7.953603 6.729148 27 C 8.792994 9.713519 9.468198 8.223983 7.121844 28 C 10.175066 11.099720 10.836824 9.575286 8.494597 29 C 10.905869 11.929132 11.795148 10.591746 9.431458 30 C 10.353719 11.473118 11.499811 10.391625 9.146216 31 C 8.990394 10.130227 10.212118 9.152009 7.876799 32 H 8.159326 8.621127 8.253736 7.352852 6.813929 33 H 9.176510 10.149635 10.163669 9.188669 8.106472 34 H 5.224179 6.105808 5.920439 4.761538 3.571002 35 H 6.803549 8.073556 8.403876 7.536925 6.159297 36 H 2.896402 4.224316 5.272753 5.298516 4.308188 37 H 1.085872 2.132404 3.392030 3.872259 3.402248 38 H 2.147336 1.084848 2.157451 3.407104 3.872884 39 H 3.871380 3.407408 2.156280 1.084903 2.148023 40 H 3.395072 3.872601 3.398260 2.143582 1.084566 41 H 8.377174 9.184041 8.805746 7.507341 6.505541 42 H 11.985779 13.000054 12.840612 11.618688 10.478667 43 H 11.061595 12.232700 12.345142 11.286294 10.009555 44 H 7.057750 8.214645 8.499896 7.680916 6.431465 45 H 5.431201 6.514940 6.756175 5.970366 4.767656 46 H 6.428983 7.417124 7.316046 6.174903 4.951358 47 H 6.750404 7.906223 8.088830 7.148458 5.847688 48 H 7.820498 8.924191 8.940278 7.836652 6.557628 26 27 28 29 30 26 C 0.000000 27 C 1.395723 0.000000 28 C 2.409150 1.386829 0.000000 29 C 2.827719 2.431084 1.386989 0.000000 30 C 2.445869 2.789022 2.383842 1.390825 0.000000 31 C 1.396137 2.381036 2.723226 2.394847 1.385382 32 H 5.548252 5.476493 6.256633 7.028456 7.085158 33 H 3.045305 3.522903 3.890101 3.874217 3.433967 34 H 3.193293 3.607759 4.994110 5.877315 5.635136 35 H 2.744654 4.028709 4.984371 5.036863 4.080125 36 H 7.273460 8.325212 9.606406 10.001689 9.151987 37 H 8.399225 9.242069 10.606381 11.221925 10.547429 38 H 10.126947 10.749449 12.136275 12.934567 12.432010 39 H 8.168891 8.256586 9.560273 10.672122 10.612536 40 H 5.881314 6.158262 7.514966 8.506124 8.314433 41 H 2.147908 1.082568 2.148488 3.406449 3.871460 42 H 3.911265 3.406216 2.147567 1.083787 2.164755 43 H 3.412504 3.872572 3.381912 2.164883 1.084115 44 H 2.751688 3.993471 4.927324 4.982196 4.052183 45 H 3.456889 4.467238 5.688021 6.116737 5.425207 46 H 3.344946 3.700259 4.808703 5.521291 5.289681 47 H 4.010400 4.743049 5.675608 6.006732 5.446107 48 H 2.665434 3.191362 3.959894 4.296306 3.915063 31 32 33 34 35 31 C 0.000000 32 H 6.392707 0.000000 33 H 2.983124 4.159070 0.000000 34 H 4.433210 4.928335 4.893873 0.000000 35 H 2.805503 7.121880 4.730464 3.524286 0.000000 36 H 7.787042 8.793828 8.470547 5.310566 5.181461 37 H 9.166158 8.693777 9.399722 5.776095 6.820894 38 H 11.075262 9.451223 11.033546 7.144136 8.947168 39 H 9.445485 7.310883 9.424402 5.013471 8.074088 40 H 7.099491 6.310859 7.442304 2.719484 5.609442 41 H 3.369634 5.127688 4.101075 3.167776 4.517123 42 H 3.389324 7.786491 4.633828 6.930858 6.045059 43 H 2.135881 7.879559 3.953992 6.555987 4.551026 44 H 2.815735 5.162920 2.720943 3.608396 2.570131 45 H 4.107669 4.598230 3.812441 2.498085 3.083738 46 H 4.286000 7.330947 6.175915 2.661770 3.059769 47 H 4.446696 8.552111 6.767196 3.928052 2.517304 48 H 3.107141 7.786669 5.646457 3.745888 2.476500 36 37 38 39 40 36 H 0.000000 37 H 2.230234 0.000000 38 H 4.672058 2.458443 0.000000 39 H 6.321762 4.957121 4.301599 0.000000 40 H 4.793176 4.298479 4.957435 2.474901 0.000000 41 H 8.257522 8.937313 10.242389 7.434898 5.492263 42 H 11.065158 12.305044 14.009881 11.660709 9.535612 43 H 9.638506 11.169965 13.158483 11.561980 9.224007 44 H 5.881917 7.105392 9.048746 8.176554 5.946507 45 H 4.767119 5.597440 7.371398 6.503870 4.385786 46 H 5.851380 6.851632 8.433839 6.415977 4.099129 47 H 5.431151 6.914269 8.820629 7.585745 5.225110 48 H 6.728289 8.090400 9.907746 8.112686 5.734284 41 42 43 44 45 41 H 0.000000 42 H 4.290208 0.000000 43 H 4.955083 2.524756 0.000000 44 H 4.476582 5.979599 4.528419 0.000000 45 H 4.536334 7.172207 6.079171 1.773519 0.000000 46 H 3.531766 6.486577 6.126557 4.748072 4.368781 47 H 4.908283 6.930192 6.031234 4.909167 4.839368 48 H 3.534930 5.202319 4.624307 4.431557 4.737713 46 47 48 46 H 0.000000 47 H 1.774078 0.000000 48 H 1.771098 1.770678 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): 0.2372784 0.0718539 0.0647774 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 3123.9168129672 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 : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-22563.chk" B after Tr= -0.000073 0.000054 -0.000059 Rot= 1.000000 -0.000002 -0.000001 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 736. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1278 691. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 1355 727. Error on total polarization charges = 0.00496 SCF Done: E(RM06L) = -1795.27804795 A.U. after 5 cycles NFock= 5 Conv=0.80D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000006 -0.000002851 -0.000001226 2 9 -0.000001987 0.000000066 -0.000000120 3 9 -0.000001454 0.000003450 0.000001995 4 8 -0.000000443 0.000003176 -0.000000930 5 7 0.000001445 -0.000002068 0.000002589 6 7 -0.000004135 -0.000000011 0.000000565 7 7 -0.000003438 0.000002639 0.000001296 8 7 0.000003751 -0.000001652 -0.000000001 9 7 0.000003326 -0.000000759 0.000000188 10 6 -0.000003116 0.000002392 0.000001382 11 6 0.000000944 0.000004194 -0.000000770 12 6 -0.000001718 0.000004260 0.000002354 13 6 0.000001144 -0.000003804 0.000000686 14 6 -0.000002100 -0.000000577 -0.000001312 15 6 0.000001523 -0.000000855 -0.000001962 16 6 -0.000001763 0.000000721 -0.000000229 17 6 0.000000567 -0.000002216 -0.000000066 18 6 0.000000036 -0.000001138 -0.000002082 19 6 -0.000001492 0.000000723 -0.000002819 20 6 0.000000178 -0.000001250 -0.000000822 21 6 -0.000000103 -0.000001414 0.000000388 22 6 -0.000000004 -0.000001746 0.000001181 23 6 0.000002405 -0.000000924 -0.000000810 24 6 0.000003141 -0.000000482 -0.000001641 25 6 0.000001971 -0.000000813 -0.000001231 26 6 -0.000000158 0.000000933 0.000000657 27 6 -0.000002004 0.000002637 0.000000960 28 6 0.000004368 0.000000973 -0.000001498 29 6 -0.000003196 0.000002338 0.000002416 30 6 -0.000001145 0.000001440 -0.000000533 31 6 0.000000832 -0.000001155 0.000000362 32 1 -0.000002803 0.000001834 0.000001585 33 1 -0.000002132 0.000000039 0.000002105 34 1 0.000000116 0.000000126 -0.000000049 35 1 0.000000652 -0.000002130 0.000000173 36 1 0.000000173 -0.000003151 -0.000001312 37 1 0.000001009 -0.000002760 -0.000001157 38 1 0.000000714 -0.000002018 -0.000001341 39 1 0.000001399 0.000000839 -0.000000854 40 1 0.000001184 0.000000157 -0.000000480 41 1 0.000000928 0.000001275 0.000000808 42 1 -0.000000293 0.000002308 0.000000477 43 1 -0.000000722 0.000000411 0.000000765 44 1 -0.000000786 -0.000001803 0.000002521 45 1 -0.000001264 -0.000001033 -0.000000380 46 1 0.000001746 -0.000000073 -0.000000636 47 1 0.000002007 -0.000000519 -0.000000965 48 1 0.000000704 0.000000270 -0.000000228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004368 RMS 0.000001730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003377 RMS 0.000000754 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -1.15D-09 DEPred=-9.91D-10 R= 1.15D+00 Trust test= 1.15D+00 RLast= 5.40D-04 DXMaxT set to 3.16D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00160 0.00257 0.00321 0.00376 0.00770 Eigenvalues --- 0.00955 0.01201 0.01241 0.01483 0.01616 Eigenvalues --- 0.01628 0.01805 0.01882 0.02043 0.02047 Eigenvalues --- 0.02123 0.02132 0.02153 0.02173 0.02173 Eigenvalues --- 0.02181 0.02208 0.02209 0.02215 0.02231 Eigenvalues --- 0.02234 0.02254 0.02259 0.02267 0.02277 Eigenvalues --- 0.02317 0.02415 0.02463 0.02494 0.03274 Eigenvalues --- 0.04462 0.04694 0.04860 0.05027 0.05478 Eigenvalues --- 0.05577 0.05655 0.05930 0.06156 0.06551 Eigenvalues --- 0.07200 0.08343 0.08780 0.09525 0.12649 Eigenvalues --- 0.15556 0.15877 0.15921 0.15993 0.16000 Eigenvalues --- 0.16000 0.16001 0.16006 0.16010 0.16022 Eigenvalues --- 0.16025 0.16043 0.16319 0.16550 0.16779 Eigenvalues --- 0.19075 0.19601 0.20501 0.22030 0.22294 Eigenvalues --- 0.22717 0.23065 0.23291 0.23481 0.24022 Eigenvalues --- 0.24443 0.24522 0.24765 0.24960 0.24995 Eigenvalues --- 0.25023 0.25267 0.25446 0.26096 0.26180 Eigenvalues --- 0.28493 0.29247 0.29479 0.29836 0.30036 Eigenvalues --- 0.32521 0.33633 0.34067 0.34455 0.34517 Eigenvalues --- 0.34569 0.34596 0.34827 0.34966 0.35291 Eigenvalues --- 0.35397 0.35457 0.35472 0.35493 0.35567 Eigenvalues --- 0.35711 0.35862 0.36041 0.36445 0.37564 Eigenvalues --- 0.38986 0.39746 0.41505 0.42039 0.42271 Eigenvalues --- 0.42975 0.43436 0.45071 0.45214 0.46221 Eigenvalues --- 0.46534 0.46686 0.46932 0.47023 0.47252 Eigenvalues --- 0.47770 0.48029 0.49436 0.49661 0.52122 Eigenvalues --- 0.52502 0.53367 0.53585 0.55495 0.59110 Eigenvalues --- 0.64047 0.73221 1.23420 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-3.88451961D-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= 1.60160970D-03 Quartic linear search produced a step of 0.14442. Iteration 1 RMS(Cart)= 0.00008446 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 3.29799 -0.00000 -0.00000 -0.00000 -0.00000 3.29798 R2 3.23768 0.00000 0.00000 0.00000 0.00000 3.23768 R3 2.57114 0.00000 0.00000 0.00000 0.00000 2.57114 R4 2.54162 -0.00000 -0.00000 -0.00000 -0.00001 2.54162 R5 2.65915 -0.00000 -0.00000 -0.00000 -0.00000 2.65914 R6 1.83839 0.00000 0.00000 0.00000 0.00000 1.83839 R7 2.56787 -0.00000 0.00000 -0.00000 -0.00000 2.56787 R8 2.55265 0.00000 0.00000 0.00000 0.00000 2.55266 R9 2.73057 0.00000 -0.00000 -0.00000 -0.00000 2.73057 R10 2.50544 0.00000 -0.00000 0.00000 0.00000 2.50544 R11 2.56839 0.00000 -0.00000 0.00000 -0.00000 2.56839 R12 2.49712 -0.00000 -0.00000 -0.00000 -0.00000 2.49712 R13 2.46812 0.00000 0.00000 0.00000 0.00000 2.46812 R14 2.60553 -0.00000 0.00000 -0.00000 -0.00000 2.60553 R15 2.20866 0.00000 -0.00000 0.00000 0.00000 2.20866 R16 2.04323 -0.00000 0.00000 -0.00000 -0.00000 2.04323 R17 2.04521 -0.00000 -0.00000 -0.00000 -0.00000 2.04521 R18 2.92917 0.00000 0.00000 0.00001 0.00001 2.92918 R19 2.06507 -0.00000 -0.00000 -0.00000 -0.00000 2.06507 R20 2.06461 -0.00000 0.00000 -0.00000 -0.00000 2.06461 R21 2.95405 0.00000 -0.00000 0.00000 0.00000 2.95405 R22 2.87267 -0.00000 0.00000 0.00000 0.00000 2.87267 R23 2.88869 0.00000 0.00000 0.00000 0.00000 2.88869 R24 2.83459 -0.00000 0.00000 -0.00000 -0.00000 2.83459 R25 2.06817 -0.00000 -0.00000 -0.00000 -0.00000 2.06816 R26 2.06430 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06453 -0.00000 -0.00000 -0.00000 -0.00000 2.06453 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59863 0.00000 -0.00000 0.00000 0.00000 2.59863 R30 2.04175 -0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76622 0.00000 -0.00000 -0.00000 -0.00000 2.76622 R32 2.69229 -0.00000 -0.00000 -0.00000 -0.00000 2.69228 R33 2.65266 0.00000 0.00000 0.00000 0.00000 2.65266 R34 2.65124 0.00000 0.00000 0.00000 0.00000 2.65124 R35 2.61437 0.00000 -0.00000 -0.00000 -0.00000 2.61437 R36 2.05200 -0.00000 0.00000 -0.00000 -0.00000 2.05200 R37 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R38 2.05007 -0.00000 0.00000 -0.00000 0.00000 2.05007 R39 2.65065 0.00000 0.00000 0.00000 0.00000 2.65065 R40 2.61734 0.00000 -0.00000 -0.00000 -0.00000 2.61734 R41 2.05017 -0.00000 0.00000 0.00000 0.00000 2.05017 R42 2.04953 -0.00000 0.00000 0.00000 0.00000 2.04953 R43 2.63753 -0.00000 -0.00000 -0.00000 -0.00000 2.63753 R44 2.63832 0.00000 0.00000 0.00000 0.00000 2.63832 R45 2.62073 0.00000 0.00000 0.00000 0.00000 2.62073 R46 2.04576 0.00000 -0.00000 0.00000 0.00000 2.04576 R47 2.62103 0.00000 -0.00000 0.00000 0.00000 2.62103 R48 2.62828 -0.00000 0.00000 -0.00000 -0.00000 2.62828 R49 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R50 2.61799 0.00000 -0.00000 -0.00000 -0.00000 2.61799 R51 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 A1 1.55895 -0.00000 0.00000 0.00000 0.00000 1.55895 A2 1.86165 -0.00000 -0.00000 0.00000 0.00000 1.86165 A3 1.91421 0.00000 -0.00000 -0.00000 -0.00000 1.91421 A4 2.10184 -0.00000 -0.00000 -0.00000 -0.00000 2.10183 A5 2.26356 0.00000 0.00000 0.00000 0.00000 2.26356 A6 1.77476 -0.00000 0.00000 0.00000 0.00000 1.77476 A7 1.77919 -0.00000 0.00000 0.00000 0.00000 1.77919 A8 1.95605 -0.00000 -0.00000 -0.00000 -0.00000 1.95605 A9 2.02392 0.00000 -0.00000 0.00000 -0.00000 2.02392 A10 2.11371 -0.00000 -0.00000 -0.00000 -0.00000 2.11371 A11 2.14552 -0.00000 0.00000 0.00000 0.00000 2.14552 A12 1.93262 0.00000 -0.00000 -0.00000 -0.00000 1.93262 A13 2.14066 -0.00000 0.00000 -0.00000 -0.00000 2.14066 A14 2.20985 0.00000 -0.00000 0.00000 0.00000 2.20985 A15 1.95747 -0.00000 0.00000 -0.00000 -0.00000 1.95747 A16 1.90351 0.00000 0.00000 0.00001 0.00001 1.90352 A17 1.86020 0.00000 -0.00000 -0.00000 -0.00000 1.86020 A18 1.93024 0.00000 0.00000 0.00001 0.00001 1.93025 A19 1.91653 -0.00000 -0.00000 -0.00001 -0.00001 1.91652 A20 1.89362 -0.00000 -0.00000 -0.00001 -0.00001 1.89361 A21 1.91681 -0.00000 -0.00000 -0.00001 -0.00001 1.91680 A22 1.92756 0.00000 0.00000 0.00000 0.00000 1.92757 A23 1.86324 -0.00000 0.00000 -0.00001 -0.00001 1.86323 A24 1.91262 -0.00000 -0.00000 0.00001 0.00001 1.91263 A25 1.91130 0.00000 0.00000 0.00001 0.00001 1.91131 A26 1.93176 0.00000 -0.00000 0.00000 0.00000 1.93176 A27 1.93599 0.00000 0.00000 -0.00000 -0.00000 1.93599 A28 1.93106 -0.00000 0.00000 -0.00001 -0.00001 1.93106 A29 1.88265 0.00000 -0.00000 0.00000 0.00000 1.88266 A30 1.92285 0.00000 -0.00000 0.00000 -0.00000 1.92285 A31 1.90474 -0.00000 0.00000 0.00000 0.00000 1.90474 A32 1.88520 0.00000 0.00000 0.00000 0.00000 1.88520 A33 1.92245 0.00000 -0.00000 -0.00000 -0.00000 1.92244 A34 1.93538 -0.00000 -0.00000 -0.00000 -0.00000 1.93538 A35 1.93135 -0.00000 0.00000 0.00000 0.00000 1.93135 A36 1.89506 0.00000 0.00000 0.00000 0.00000 1.89506 A37 1.88961 0.00000 -0.00000 0.00000 0.00000 1.88961 A38 1.88880 0.00000 0.00000 0.00000 0.00000 1.88880 A39 1.98608 0.00000 -0.00000 0.00000 0.00000 1.98608 A40 2.13229 0.00000 0.00000 0.00001 0.00001 2.13230 A41 2.16479 -0.00000 -0.00000 -0.00001 -0.00001 2.16478 A42 1.93260 0.00000 -0.00000 -0.00000 -0.00000 1.93259 A43 2.10394 -0.00000 0.00000 0.00000 0.00000 2.10394 A44 2.24650 0.00000 0.00000 0.00000 0.00000 2.24650 A45 1.99108 0.00000 0.00000 0.00000 0.00000 1.99108 A46 2.08877 0.00000 -0.00000 -0.00000 -0.00000 2.08877 A47 2.20329 -0.00000 -0.00000 -0.00000 -0.00000 2.20329 A48 2.11593 -0.00000 -0.00000 -0.00000 -0.00000 2.11593 A49 2.09741 -0.00000 -0.00000 -0.00000 -0.00000 2.09741 A50 2.06984 0.00000 0.00000 0.00000 0.00000 2.06984 A51 2.11182 -0.00000 -0.00000 -0.00000 -0.00000 2.11182 A52 2.09535 -0.00000 -0.00000 -0.00000 -0.00000 2.09535 A53 2.07596 0.00000 0.00000 0.00000 0.00000 2.07596 A54 2.09331 -0.00000 -0.00000 -0.00000 -0.00000 2.09331 A55 2.10184 0.00000 0.00000 0.00000 0.00000 2.10184 A56 2.08802 0.00000 0.00000 0.00000 0.00000 2.08802 A57 2.09662 -0.00000 -0.00000 -0.00000 -0.00000 2.09662 A58 2.09990 -0.00000 -0.00000 -0.00000 -0.00000 2.09989 A59 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A60 2.09454 -0.00000 0.00000 -0.00000 -0.00000 2.09454 A61 2.08808 0.00000 -0.00000 0.00000 0.00000 2.08808 A62 2.10056 0.00000 -0.00000 0.00000 0.00000 2.10056 A63 2.11018 0.00000 -0.00000 -0.00000 -0.00000 2.11017 A64 2.07930 -0.00000 0.00000 -0.00000 0.00000 2.07930 A65 2.09369 -0.00000 0.00000 0.00000 0.00000 2.09369 A66 2.10330 -0.00000 0.00000 -0.00001 -0.00001 2.10329 A67 2.13641 0.00000 -0.00000 0.00001 0.00001 2.13642 A68 2.04284 -0.00000 -0.00000 -0.00000 -0.00000 2.04284 A69 2.09351 0.00000 0.00000 0.00000 0.00000 2.09351 A70 2.08774 -0.00000 -0.00000 -0.00000 -0.00000 2.08774 A71 2.10188 -0.00000 0.00000 0.00000 0.00000 2.10188 A72 2.07149 0.00000 0.00000 0.00000 0.00000 2.07149 A73 2.07486 0.00000 0.00000 0.00000 0.00000 2.07487 A74 2.13684 -0.00000 -0.00000 -0.00000 -0.00000 2.13683 A75 2.06340 0.00000 0.00000 0.00000 0.00000 2.06340 A76 2.09844 -0.00000 -0.00000 -0.00000 -0.00000 2.09844 A77 2.12135 -0.00000 0.00000 0.00000 0.00000 2.12135 A78 2.08090 -0.00000 -0.00000 -0.00000 -0.00000 2.08090 A79 2.12110 -0.00000 0.00000 -0.00000 0.00000 2.12110 A80 2.08118 0.00000 -0.00000 0.00000 0.00000 2.08118 A81 2.08188 0.00000 -0.00000 0.00001 0.00000 2.08188 A82 2.05232 -0.00000 0.00000 -0.00000 -0.00000 2.05232 A83 2.14889 0.00000 0.00000 -0.00000 0.00000 2.14889 A84 3.13995 0.00000 0.00000 0.00000 0.00000 3.13996 A85 3.14335 -0.00000 0.00000 -0.00000 -0.00000 3.14335 D1 -0.00060 0.00000 -0.00000 0.00001 0.00001 -0.00060 D2 3.13394 0.00000 0.00000 0.00002 0.00002 3.13396 D3 0.00468 -0.00000 0.00000 -0.00001 -0.00001 0.00467 D4 -3.11989 0.00000 0.00000 0.00001 0.00001 -3.11989 D5 1.18117 0.00000 0.00001 0.00004 0.00006 1.18123 D6 -0.93022 0.00000 0.00001 0.00004 0.00005 -0.93017 D7 -3.03138 0.00000 0.00002 0.00004 0.00006 -3.03132 D8 0.01006 0.00000 -0.00000 0.00001 0.00001 0.01007 D9 3.06928 0.00000 -0.00001 0.00001 0.00001 3.06929 D10 -0.01253 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0.00000 0.00469 D101 -3.10389 -0.00000 -0.00000 -0.00000 -0.00001 -3.10390 D102 0.02625 0.00000 -0.00000 -0.00000 -0.00001 0.02624 D103 0.00005 0.00000 0.00000 0.00001 0.00001 0.00006 D104 3.13019 0.00000 0.00000 0.00001 0.00001 3.13020 D105 -0.02370 -0.00000 0.00000 0.00000 0.00000 -0.02370 D106 3.10266 -0.00000 0.00000 0.00000 0.00000 3.10266 D107 -3.12687 -0.00000 -0.00000 -0.00001 -0.00001 -3.12689 D108 -0.00051 -0.00000 -0.00000 -0.00001 -0.00001 -0.00052 D109 3.14074 0.00000 -0.00000 -0.00000 -0.00000 3.14074 D110 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D111 0.01069 -0.00000 0.00000 -0.00000 0.00000 0.01069 D112 -3.12935 -0.00000 0.00000 -0.00000 0.00000 -3.12935 D113 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D114 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D115 -0.00097 0.00000 -0.00000 -0.00000 -0.00000 -0.00097 D116 3.13897 -0.00000 -0.00000 -0.00000 -0.00000 3.13897 D117 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D118 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13996 D119 -3.13942 0.00000 -0.00000 -0.00000 -0.00000 -3.13942 D120 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D121 3.12684 0.00000 0.00000 0.00001 0.00001 3.12684 D122 0.00023 0.00000 0.00000 0.00000 0.00001 0.00024 D123 -0.01266 0.00000 -0.00000 0.00001 0.00000 -0.01266 D124 -3.13927 0.00000 0.00000 0.00000 0.00000 -3.13926 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000452 0.000006 NO RMS Displacement 0.000084 0.000004 NO Predicted change in Energy=-4.147182D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.939828 8.026654 6.699312 2 9 0 -2.031133 10.798031 2.879474 3 9 0 2.339248 9.531511 -0.080876 4 8 0 1.112787 8.395450 4.405365 5 7 0 1.139358 11.166653 5.049069 6 7 0 2.191856 10.892246 5.863593 7 7 0 2.720419 12.545326 4.390256 8 7 0 -0.473050 7.344744 6.497190 9 7 0 3.686985 4.179653 12.063176 10 6 0 3.102620 11.749352 5.423501 11 6 0 1.479707 12.142506 4.179268 12 6 0 -0.070618 10.380662 5.126971 13 6 0 -0.040786 9.164878 4.165904 14 6 0 -1.326526 8.300528 4.374272 15 6 0 -1.317415 7.078327 3.456202 16 6 0 -1.448536 7.870908 5.806240 17 6 0 -2.169833 7.337040 8.065678 18 6 0 -0.857215 7.037958 7.785349 19 6 0 2.914975 4.669674 11.335230 20 6 0 0.108880 6.436345 8.705946 21 6 0 -0.193374 6.260150 10.065374 22 6 0 0.719747 5.682245 10.929213 23 6 0 1.971645 5.265414 10.449240 24 6 0 2.286449 5.441077 9.093693 25 6 0 1.363929 6.019371 8.237619 26 6 0 0.049701 9.655057 2.729800 27 6 0 1.163339 9.349890 1.945755 28 6 0 1.254529 9.840509 0.651817 29 6 0 0.270149 10.638344 0.087728 30 6 0 -0.845319 10.949980 0.857798 31 6 0 -0.934147 10.458140 2.149884 32 1 0 4.083161 11.803772 5.875864 33 1 0 0.795872 12.522835 3.431576 34 1 0 1.005835 7.999418 5.287479 35 1 0 -2.193032 8.923991 4.132963 36 1 0 -2.718663 7.176191 8.982347 37 1 0 -1.151488 6.588992 10.456520 38 1 0 0.477339 5.552675 11.978664 39 1 0 3.253826 5.120481 8.721652 40 1 0 1.605946 6.149508 7.188440 41 1 0 1.956457 8.738935 2.357643 42 1 0 0.379223 11.004475 -0.926493 43 1 0 -1.645852 11.570384 0.471081 44 1 0 -0.927767 11.022365 4.908574 45 1 0 -0.151360 10.034147 6.159958 46 1 0 -0.427621 6.473155 3.644179 47 1 0 -2.201522 6.458748 3.623656 48 1 0 -1.308255 7.384315 2.406816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.805977 0.000000 3 F 8.723771 5.428442 0.000000 4 O 4.671391 4.240870 4.787609 0.000000 5 N 5.405798 3.859410 5.516318 2.845106 0.000000 6 N 5.936684 5.171797 6.100003 3.086229 1.358860 7 N 7.601877 5.283252 5.405497 4.450414 2.198756 8 N 2.567265 5.238386 7.480770 2.827472 4.393620 9 N 9.353348 12.682278 13.339294 9.112711 10.222830 10 C 7.210919 5.807969 5.983287 4.030471 2.081859 11 C 6.543940 3.977823 5.070003 3.771761 1.350808 12 C 4.030630 3.011488 5.800878 2.421205 1.444954 13 C 4.014742 2.878119 4.882020 1.407158 2.485925 14 C 2.843161 2.994730 5.899285 2.441357 3.840652 15 C 3.748241 3.831215 5.648028 2.922602 5.028655 16 C 1.745218 4.180123 7.194654 2.966137 4.258220 17 C 1.713306 6.236538 9.566287 5.029286 5.892080 18 C 2.548387 6.291570 8.849445 4.141013 5.340380 19 C 8.187781 11.555109 12.421609 8.071698 9.212999 20 C 3.981241 7.586286 9.579292 4.831244 6.067161 21 C 4.689769 8.695223 10.957298 6.188802 7.142357 22 C 6.064719 9.926576 11.775470 7.076479 8.051764 23 C 6.768233 10.194775 11.367412 6.860261 8.042336 24 C 6.303352 9.271191 10.045255 5.664470 7.103310 25 C 4.991783 7.941773 9.082056 4.516082 6.059026 26 C 5.229341 2.378795 3.627283 2.350379 2.975111 27 C 6.417416 3.629544 2.350103 2.638786 3.596076 28 C 7.579901 4.083489 1.344966 4.024600 4.594317 29 C 7.799866 3.621497 2.352589 4.937874 5.064537 30 C 6.859744 2.348706 3.610350 4.790098 4.642483 31 C 5.534634 1.360590 4.068175 3.678563 3.634101 32 H 8.016674 6.882911 6.609626 4.754172 3.123378 33 H 6.696954 3.357339 4.864910 4.252529 2.138573 34 H 4.190737 4.780575 5.739733 0.972833 3.179000 35 H 2.819408 2.260414 6.218286 3.358868 4.119903 36 H 2.446314 7.129901 10.642932 6.092238 6.802851 37 H 4.402459 8.712142 11.483918 6.708704 7.446038 38 H 6.757896 10.798215 12.834732 8.114186 8.942835 39 H 7.134217 9.710634 9.888282 5.825787 7.383429 40 H 4.942367 7.307825 8.051002 3.610120 5.474153 41 H 6.582632 4.518082 2.592505 2.241189 3.715540 42 H 8.833822 4.509747 2.593529 5.981124 6.025898 43 H 7.281707 2.558384 4.510286 5.759243 5.373860 44 H 4.028575 2.320558 6.147409 3.364189 2.076912 45 H 3.478000 3.857285 6.738233 2.713300 2.045140 46 H 4.249516 4.675529 5.557440 2.578270 5.143740 47 H 3.530309 4.405929 6.616950 3.917464 5.946230 48 H 4.636826 3.521280 4.909515 3.298187 5.222872 6 7 8 9 10 6 N 0.000000 7 N 2.276571 0.000000 8 N 4.481957 6.456274 0.000000 9 N 9.259003 11.392648 7.635698 0.000000 10 C 1.325822 1.359134 5.773976 10.085986 0.000000 11 C 2.215233 1.321418 5.674905 11.420819 2.082434 12 C 2.433746 3.608103 3.355034 10.034094 3.468527 13 C 3.294031 4.370586 2.989086 10.055628 4.259350 14 C 4.616718 5.864838 2.479663 10.061618 5.710745 15 C 5.714586 6.860368 3.167260 10.369490 6.724987 16 C 4.731197 6.421478 1.306075 8.896526 5.991815 17 C 6.042598 8.034272 2.310689 7.762177 7.365348 18 C 5.276885 7.393053 1.378787 6.864362 6.592106 19 C 8.317578 10.502209 6.483929 1.168771 9.225269 20 C 5.680916 7.922434 2.458136 5.400601 6.925675 21 C 6.693325 8.955479 3.739853 4.834962 7.908345 22 C 7.414292 9.688268 4.881547 3.513994 8.532336 23 C 7.262086 9.501004 5.091055 2.593465 8.281221 24 C 6.337013 8.531178 4.240355 3.517175 7.343758 25 C 5.483281 7.696126 2.856606 4.839012 6.616267 26 C 3.992508 4.271242 4.450174 11.415857 4.578472 27 C 4.334301 4.314035 5.235832 11.638829 4.648973 28 C 5.398827 4.841569 6.586483 12.968471 5.461509 29 C 6.092457 5.305860 7.244401 14.028570 6.142287 30 C 5.855403 5.266676 6.703660 13.854227 6.088584 31 C 4.873600 4.767753 5.367021 12.611408 5.355304 32 H 2.099540 2.148022 6.405313 9.826849 1.081229 33 H 3.243808 2.150222 6.149860 12.347944 3.144379 34 H 3.179152 4.940656 2.019679 8.227347 4.298490 35 H 5.108458 6.109195 3.322939 10.953155 6.139387 36 H 6.902817 8.916195 3.353683 7.713823 8.213801 37 H 7.126775 9.341796 4.087509 5.638890 8.370068 38 H 8.297269 10.559948 5.844767 3.492014 9.394737 39 H 6.527599 8.612423 4.877005 3.498366 7.405579 40 H 4.959040 7.069538 2.495725 5.654564 6.059150 41 H 4.121146 4.382210 4.998212 10.861820 4.446997 42 H 7.028762 6.010261 8.320521 15.041641 6.949399 43 H 6.653349 5.947669 7.452884 14.745803 6.863415 44 H 3.265124 3.987145 4.031795 10.922773 4.127672 45 H 2.512932 4.205352 2.729486 9.157290 3.751358 46 H 5.596054 6.880265 2.983522 9.647261 6.592939 47 H 6.631364 7.865088 3.468400 10.540127 7.704794 48 H 6.041992 6.841074 4.174960 11.334353 6.899982 11 12 13 14 15 11 C 0.000000 12 C 2.530957 0.000000 13 C 3.343404 1.550055 0.000000 14 C 4.761698 2.543780 1.563216 0.000000 15 C 5.830320 3.905303 2.546989 1.528630 0.000000 16 C 5.428462 2.942606 2.519290 1.499998 2.483557 17 C 7.177453 4.722959 4.804380 3.907167 4.694765 18 C 6.672439 4.342739 4.276766 3.667395 4.353726 19 C 10.445621 8.948275 8.963404 8.923473 9.262494 20 C 7.411495 5.329064 5.298988 4.929398 5.477797 21 C 8.488084 6.432847 6.577574 6.151084 6.753817 22 C 9.374128 7.507718 7.645227 7.349143 7.870513 23 C 9.319278 7.659188 7.663942 7.549509 7.937704 24 C 8.349345 6.759449 6.600441 6.595679 6.888376 25 C 7.346863 5.545712 5.333508 5.231413 5.583273 26 C 3.214542 2.507471 1.520151 2.536344 3.006028 27 C 3.589899 3.564446 2.532431 3.632944 3.687220 28 C 4.218152 4.698381 3.805670 4.784355 4.702034 29 C 4.523962 5.057320 4.347332 5.137043 5.151766 30 C 4.226113 4.376085 3.844142 4.429079 4.686606 31 C 3.575218 3.100763 2.556356 3.123644 3.643693 32 H 3.125884 4.454208 5.186007 6.617568 7.573032 33 H 1.082276 2.866020 3.537670 4.818830 5.840313 34 H 4.314842 2.618175 1.926563 2.522801 3.098302 35 H 4.883645 2.759453 2.165934 1.094425 2.152019 36 H 8.084563 5.669630 5.858671 4.943333 5.701872 37 H 8.784566 6.629415 6.887721 6.320897 7.019361 38 H 10.259688 8.399727 8.622974 8.284407 8.842008 39 H 8.549245 7.186318 6.925782 7.070505 7.242538 40 H 6.707241 4.996318 4.576014 4.598459 4.830978 41 H 3.889718 3.804403 2.727676 3.877754 3.831800 42 H 5.345556 6.102124 5.430749 6.190235 6.123825 43 H 4.883348 5.057085 4.691952 5.101845 5.403461 44 H 2.753640 1.092787 2.188276 2.802300 4.220977 45 H 3.320948 1.092546 2.178097 2.752295 4.172152 46 H 6.005478 4.194608 2.768973 2.163414 1.092384 47 H 6.794502 4.709789 3.505132 2.172831 1.092503 48 H 5.792642 4.231913 2.805579 2.170406 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.431120 0.000000 18 C 2.227182 1.375136 0.000000 19 C 7.736785 6.607577 5.695598 0.000000 20 C 3.590516 2.532533 1.463822 4.231835 0.000000 21 C 4.723367 3.010792 2.498837 3.715370 1.403727 22 C 5.978005 4.391793 3.769436 2.451362 2.425849 23 C 6.328007 5.208151 4.270910 1.424695 2.807142 24 C 5.537286 4.950751 3.760906 2.452467 2.425431 25 C 4.153282 3.775352 2.485065 3.717878 1.402978 26 C 3.859066 6.226647 5.764572 10.349747 6.788073 27 C 4.890053 7.253624 6.597615 10.636488 7.436451 28 C 6.144426 8.541601 7.949908 11.984570 8.818720 29 C 6.581334 8.972168 8.572462 13.004861 9.589393 30 C 5.859321 8.170753 7.955817 12.781182 9.103670 31 C 4.508582 6.801824 6.592574 11.519230 7.761745 32 H 6.787631 7.990426 7.125057 9.058956 7.253520 33 H 5.684788 7.560606 7.195270 11.341537 8.083086 34 H 2.511885 4.271066 3.261092 7.162911 3.864407 35 H 2.112608 4.240896 4.322204 9.801203 5.692042 36 H 3.490488 1.080448 2.217408 6.599739 2.935773 37 H 4.832872 2.704205 2.724577 4.581706 2.162485 38 H 6.868916 5.050042 4.644457 2.671285 3.409885 39 H 6.178728 5.895719 4.631850 2.673731 3.409169 40 H 3.768760 4.054169 2.685667 4.593400 2.150885 41 H 4.923441 7.181451 6.345870 9.903267 7.001172 42 H 7.647852 10.040264 9.651851 14.032447 10.664182 43 H 6.495305 8.710549 8.640796 13.654693 9.861563 44 H 3.317935 5.009157 4.914908 9.819636 6.043695 45 H 2.547034 3.870450 3.480988 8.059988 4.415195 46 H 2.769565 4.830244 4.201529 8.577747 5.090253 47 H 2.706447 4.528130 4.411613 9.425905 5.582842 48 H 3.436937 5.724271 5.408514 10.243120 6.525791 21 22 23 24 25 21 C 0.000000 22 C 1.383467 0.000000 23 C 2.413329 1.404055 0.000000 24 C 2.786497 2.425253 1.402664 0.000000 25 C 2.413267 2.788065 2.414340 1.385037 0.000000 26 C 8.086726 9.135786 9.085845 7.953603 6.729152 27 C 8.792917 9.713440 9.468134 8.223941 7.121808 28 C 10.174992 11.099641 10.836754 9.575235 8.494554 29 C 10.905818 11.929076 11.795100 10.591715 9.431436 30 C 10.353695 11.473093 11.499797 10.391628 9.146225 31 C 8.990376 10.130211 10.212117 9.152029 7.876823 32 H 8.159197 8.621020 8.253750 7.352991 6.814059 33 H 9.176443 10.149582 10.163670 9.188725 8.106527 34 H 5.224121 6.105760 5.920417 4.761548 3.571015 35 H 6.803542 8.073550 8.403872 7.536927 6.159300 36 H 2.896406 4.224313 5.272744 5.298506 4.308179 37 H 1.085871 2.132405 3.392031 3.872263 3.402251 38 H 2.147336 1.084848 2.157454 3.407109 3.872888 39 H 3.871385 3.407413 2.156282 1.084903 2.148022 40 H 3.395077 3.872605 3.398260 2.143582 1.084567 41 H 8.377068 9.183933 8.805652 7.507271 6.505477 42 H 11.985727 12.999995 12.840558 11.618650 10.478638 43 H 11.061589 12.232693 12.345144 11.286311 10.009577 44 H 7.057664 8.214578 8.499886 7.680962 6.431513 45 H 5.431123 6.514880 6.756174 5.970427 4.767724 46 H 6.428997 7.417123 7.316008 6.174833 4.951289 47 H 6.750395 7.906196 8.088755 7.148345 5.847576 48 H 7.820500 8.924186 8.940249 7.836605 6.557584 26 27 28 29 30 26 C 0.000000 27 C 1.395722 0.000000 28 C 2.409152 1.386830 0.000000 29 C 2.827718 2.431083 1.386990 0.000000 30 C 2.445869 2.789022 2.383844 1.390824 0.000000 31 C 1.396138 2.381036 2.723229 2.394846 1.385382 32 H 5.548288 5.476555 6.256694 7.028499 7.085186 33 H 3.045228 3.522822 3.890025 3.874146 3.433907 34 H 3.193283 3.607728 4.994079 5.877292 5.635127 35 H 2.744663 4.028708 4.984382 5.036883 4.080156 36 H 7.273443 8.325174 9.606382 10.001687 9.152005 37 H 8.399156 9.241975 10.606294 11.221860 10.547389 38 H 10.126890 10.749358 12.136185 12.934500 12.431974 39 H 8.168909 8.256562 9.560234 10.672102 10.612551 40 H 5.881347 6.158254 7.514947 8.506122 8.314461 41 H 2.147906 1.082569 2.148490 3.406450 3.871460 42 H 3.911264 3.406215 2.147566 1.083787 2.164755 43 H 3.412505 3.872571 3.381914 2.164883 1.084114 44 H 2.751733 3.993518 4.927390 4.982271 4.052261 45 H 3.456895 4.467231 5.688026 6.116756 5.425241 46 H 3.344910 3.700189 4.808631 5.521233 5.289645 47 H 4.010408 4.743031 5.675599 6.006743 5.446138 48 H 2.665452 3.191369 3.959896 4.296304 3.915065 31 32 33 34 35 31 C 0.000000 32 H 6.392733 0.000000 33 H 2.983063 4.159070 0.000000 34 H 4.433210 4.928411 4.893849 0.000000 35 H 2.805532 7.121898 4.730451 3.524272 0.000000 36 H 7.787056 8.793722 8.470514 5.310522 5.181468 37 H 9.166120 8.693555 9.399603 5.776014 6.820880 38 H 11.075233 9.451049 11.033462 7.144076 8.947159 39 H 9.445520 7.311134 9.424503 5.013510 8.074094 40 H 7.099537 6.311113 7.442415 2.719550 5.609449 41 H 3.369633 5.127765 4.100998 3.167728 4.517108 42 H 3.389324 7.786533 4.633765 6.930834 6.045081 43 H 2.135881 7.879577 3.953949 6.555984 4.551064 44 H 2.815805 5.162911 2.721004 3.608406 2.570144 45 H 4.107703 4.598201 3.812464 2.498088 3.083760 46 H 4.285976 7.330965 6.175820 2.661712 3.059768 47 H 4.446727 8.552132 6.767157 3.927991 2.517318 48 H 3.107149 7.786736 5.646403 3.745876 2.476493 36 37 38 39 40 36 H 0.000000 37 H 2.230252 0.000000 38 H 4.672060 2.458445 0.000000 39 H 6.321750 4.957125 4.301604 0.000000 40 H 4.793164 4.298481 4.957439 2.474902 0.000000 41 H 8.257458 8.937191 10.242269 7.434849 5.492230 42 H 11.065160 12.304981 14.009811 11.660679 9.535601 43 H 9.638543 11.169944 13.158465 11.562007 9.224044 44 H 5.881836 7.105249 9.048647 8.176644 5.946615 45 H 4.767057 5.597302 7.371308 6.503973 4.385922 46 H 5.851425 6.851671 8.433853 6.415879 4.099016 47 H 5.431181 6.914301 8.820624 7.585600 5.224952 48 H 6.728311 8.090417 9.907750 8.112624 5.734217 41 42 43 44 45 41 H 0.000000 42 H 4.290209 0.000000 43 H 4.955083 2.524756 0.000000 44 H 4.476611 5.979677 4.528500 0.000000 45 H 4.536306 7.172228 6.079215 1.773513 0.000000 46 H 3.531680 6.486517 6.126531 4.748068 4.368767 47 H 4.908241 6.930205 6.031279 4.909182 4.839366 48 H 3.534934 5.202316 4.624307 4.431588 4.737731 46 47 48 46 H 0.000000 47 H 1.774078 0.000000 48 H 1.771100 1.770678 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): 0.2372767 0.0718540 0.0647780 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 3123.9177104376 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 : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-22563.chk" B after Tr= 0.000021 0.000027 -0.000033 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1645 1451. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1609 1390. Error on total polarization charges = 0.00496 SCF Done: E(RM06L) = -1795.27804795 A.U. after 5 cycles NFock= 5 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 0.000000008 -0.000002305 -0.000001129 2 9 -0.000000430 -0.000000995 0.000001212 3 9 -0.000000079 0.000003138 0.000000968 4 8 0.000000165 0.000001354 0.000001012 5 7 0.000001939 -0.000001310 0.000000715 6 7 -0.000003647 0.000000867 0.000001504 7 7 -0.000002371 0.000002770 0.000001033 8 7 0.000001742 -0.000001555 0.000000780 9 7 0.000002740 -0.000000578 -0.000000112 10 6 -0.000003263 0.000001388 0.000001257 11 6 -0.000000879 0.000003615 0.000001509 12 6 -0.000002221 0.000000750 0.000001241 13 6 0.000001504 -0.000001257 -0.000000779 14 6 -0.000001822 -0.000001556 -0.000001210 15 6 0.000002247 -0.000000078 -0.000001379 16 6 -0.000000474 0.000000685 -0.000000857 17 6 0.000000653 -0.000002499 -0.000001019 18 6 0.000000626 -0.000001521 -0.000000838 19 6 -0.000000159 0.000000271 -0.000002076 20 6 0.000000837 -0.000001442 -0.000000450 21 6 0.000000287 -0.000001368 -0.000001179 22 6 0.000001695 -0.000002269 0.000000277 23 6 0.000001217 -0.000000531 -0.000000825 24 6 0.000002786 -0.000000648 -0.000000374 25 6 0.000000431 -0.000000168 -0.000000756 26 6 -0.000002439 0.000001587 0.000000534 27 6 -0.000000207 0.000002532 -0.000000268 28 6 0.000001429 0.000001787 0.000000584 29 6 -0.000001952 0.000001987 0.000001358 30 6 -0.000000513 0.000001065 -0.000000553 31 6 -0.000000031 -0.000000882 0.000001609 32 1 -0.000002413 0.000002058 0.000001510 33 1 -0.000002259 0.000000296 0.000001696 34 1 0.000000498 0.000000199 0.000000748 35 1 -0.000000053 -0.000001085 -0.000000367 36 1 0.000000351 -0.000003187 -0.000001459 37 1 0.000000752 -0.000002728 -0.000001178 38 1 0.000000978 -0.000002093 -0.000001424 39 1 0.000001221 0.000000826 -0.000000564 40 1 0.000001084 0.000000233 -0.000000562 41 1 0.000000540 0.000001918 -0.000000093 42 1 -0.000000476 0.000002330 0.000000660 43 1 -0.000000857 0.000000435 0.000000719 44 1 -0.000001790 -0.000000655 0.000000651 45 1 -0.000001055 -0.000000779 -0.000000064 46 1 0.000001363 -0.000000088 -0.000000847 47 1 0.000001425 -0.000000914 -0.000001037 48 1 0.000000873 0.000000402 -0.000000179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003647 RMS 0.000001415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002978 RMS 0.000000561 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -4.06D-10 DEPred=-4.15D-10 R= 9.78D-01 Trust test= 9.78D-01 RLast= 3.29D-04 DXMaxT set to 3.16D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00148 0.00220 0.00322 0.00399 0.00759 Eigenvalues --- 0.00953 0.01208 0.01246 0.01385 0.01622 Eigenvalues --- 0.01649 0.01805 0.01882 0.02043 0.02047 Eigenvalues --- 0.02122 0.02131 0.02154 0.02173 0.02174 Eigenvalues --- 0.02183 0.02208 0.02210 0.02215 0.02231 Eigenvalues --- 0.02237 0.02254 0.02255 0.02261 0.02283 Eigenvalues --- 0.02316 0.02415 0.02462 0.02499 0.03323 Eigenvalues --- 0.04427 0.04711 0.04846 0.05033 0.05475 Eigenvalues --- 0.05600 0.05649 0.05940 0.06529 0.06652 Eigenvalues --- 0.07388 0.08337 0.08800 0.09526 0.12687 Eigenvalues --- 0.15624 0.15822 0.15914 0.15980 0.15995 Eigenvalues --- 0.16000 0.16000 0.16002 0.16008 0.16016 Eigenvalues --- 0.16026 0.16037 0.16292 0.16673 0.16729 Eigenvalues --- 0.19331 0.19359 0.20504 0.22045 0.22259 Eigenvalues --- 0.22686 0.22977 0.23280 0.23472 0.23993 Eigenvalues --- 0.24424 0.24664 0.24885 0.24922 0.24995 Eigenvalues --- 0.25022 0.25265 0.25710 0.26086 0.26285 Eigenvalues --- 0.28352 0.29437 0.29812 0.29937 0.31560 Eigenvalues --- 0.33338 0.34023 0.34178 0.34514 0.34584 Eigenvalues --- 0.34606 0.34692 0.34950 0.35246 0.35297 Eigenvalues --- 0.35396 0.35459 0.35487 0.35512 0.35642 Eigenvalues --- 0.35707 0.36023 0.36321 0.36943 0.37642 Eigenvalues --- 0.38787 0.39597 0.41503 0.41932 0.42271 Eigenvalues --- 0.42970 0.43516 0.45181 0.45227 0.46322 Eigenvalues --- 0.46560 0.46702 0.46925 0.47213 0.47607 Eigenvalues --- 0.47890 0.48762 0.49509 0.50139 0.52108 Eigenvalues --- 0.52320 0.53556 0.54200 0.55508 0.58810 Eigenvalues --- 0.64406 0.69132 1.22774 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-2.13496160D-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= 1.48143591D-03 Quartic linear search produced a step of -0.08580. Iteration 1 RMS(Cart)= 0.00005315 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 3.29798 -0.00000 0.00000 -0.00000 -0.00000 3.29798 R2 3.23768 0.00000 -0.00000 0.00000 0.00000 3.23768 R3 2.57114 -0.00000 -0.00000 0.00000 0.00000 2.57114 R4 2.54162 -0.00000 0.00000 -0.00000 -0.00000 2.54162 R5 2.65914 0.00000 0.00000 -0.00000 -0.00000 2.65914 R6 1.83839 0.00000 -0.00000 0.00000 0.00000 1.83839 R7 2.56787 -0.00000 0.00000 -0.00000 -0.00000 2.56787 R8 2.55266 0.00000 -0.00000 0.00000 0.00000 2.55266 R9 2.73057 0.00000 0.00000 0.00000 0.00000 2.73057 R10 2.50544 0.00000 -0.00000 0.00000 0.00000 2.50544 R11 2.56839 0.00000 0.00000 0.00000 0.00000 2.56839 R12 2.49712 -0.00000 0.00000 -0.00000 -0.00000 2.49712 R13 2.46812 0.00000 -0.00000 0.00000 0.00000 2.46813 R14 2.60553 -0.00000 0.00000 -0.00000 -0.00000 2.60553 R15 2.20866 0.00000 -0.00000 0.00000 0.00000 2.20866 R16 2.04323 -0.00000 0.00000 -0.00000 -0.00000 2.04323 R17 2.04521 -0.00000 0.00000 -0.00000 -0.00000 2.04520 R18 2.92918 0.00000 -0.00000 0.00000 0.00000 2.92918 R19 2.06507 0.00000 0.00000 -0.00000 -0.00000 2.06507 R20 2.06461 -0.00000 0.00000 -0.00000 -0.00000 2.06461 R21 2.95405 0.00000 -0.00000 0.00000 0.00000 2.95405 R22 2.87267 -0.00000 -0.00000 -0.00000 -0.00000 2.87267 R23 2.88869 -0.00000 -0.00000 0.00000 0.00000 2.88869 R24 2.83459 -0.00000 0.00000 -0.00000 -0.00000 2.83458 R25 2.06816 0.00000 0.00000 -0.00000 -0.00000 2.06816 R26 2.06431 -0.00000 -0.00000 0.00000 0.00000 2.06431 R27 2.06453 0.00000 0.00000 -0.00000 -0.00000 2.06453 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59863 -0.00000 -0.00000 -0.00000 -0.00000 2.59863 R30 2.04175 -0.00000 -0.00000 -0.00000 -0.00000 2.04175 R31 2.76622 0.00000 0.00000 0.00000 0.00000 2.76622 R32 2.69228 -0.00000 0.00000 -0.00000 -0.00000 2.69228 R33 2.65266 -0.00000 -0.00000 0.00000 0.00000 2.65266 R34 2.65124 -0.00000 -0.00000 0.00000 0.00000 2.65124 R35 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R36 2.05200 -0.00000 0.00000 -0.00000 -0.00000 2.05200 R37 2.65328 -0.00000 -0.00000 0.00000 0.00000 2.65328 R38 2.05007 -0.00000 -0.00000 -0.00000 -0.00000 2.05007 R39 2.65065 -0.00000 -0.00000 0.00000 0.00000 2.65065 R40 2.61734 0.00000 0.00000 0.00000 0.00000 2.61734 R41 2.05017 -0.00000 -0.00000 -0.00000 -0.00000 2.05017 R42 2.04953 -0.00000 -0.00000 -0.00000 -0.00000 2.04953 R43 2.63753 0.00000 0.00000 0.00000 0.00000 2.63753 R44 2.63832 -0.00000 -0.00000 -0.00000 -0.00000 2.63832 R45 2.62073 -0.00000 -0.00000 0.00000 0.00000 2.62073 R46 2.04576 0.00000 -0.00000 0.00000 0.00000 2.04576 R47 2.62103 0.00000 -0.00000 0.00000 0.00000 2.62103 R48 2.62828 -0.00000 0.00000 -0.00000 -0.00000 2.62828 R49 2.04806 0.00000 -0.00000 0.00000 0.00000 2.04806 R50 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R51 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 A1 1.55895 -0.00000 -0.00000 -0.00000 -0.00000 1.55895 A2 1.86165 0.00000 -0.00000 0.00000 0.00000 1.86166 A3 1.91421 0.00000 0.00000 -0.00000 -0.00000 1.91421 A4 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10183 A5 2.26356 0.00000 -0.00000 0.00001 0.00001 2.26357 A6 1.77476 -0.00000 -0.00000 0.00000 0.00000 1.77476 A7 1.77919 -0.00000 -0.00000 -0.00000 -0.00000 1.77919 A8 1.95605 -0.00000 0.00000 -0.00000 -0.00000 1.95605 A9 2.02392 0.00000 0.00000 0.00000 0.00000 2.02392 A10 2.11371 -0.00000 0.00000 -0.00000 -0.00000 2.11371 A11 2.14552 -0.00000 -0.00000 0.00000 0.00000 2.14553 A12 1.93262 0.00000 0.00000 -0.00000 0.00000 1.93262 A13 2.14066 -0.00000 0.00000 -0.00000 -0.00000 2.14066 A14 2.20985 0.00000 -0.00000 0.00000 0.00000 2.20986 A15 1.95747 0.00000 0.00000 -0.00000 0.00000 1.95747 A16 1.90352 0.00000 -0.00000 0.00001 0.00001 1.90353 A17 1.86020 -0.00000 0.00000 -0.00000 -0.00000 1.86020 A18 1.93025 -0.00000 -0.00000 0.00000 0.00000 1.93026 A19 1.91652 -0.00000 0.00000 -0.00001 -0.00001 1.91651 A20 1.89361 0.00000 0.00000 -0.00000 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Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000309 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-1.778249D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.939806 8.026690 6.699312 2 9 0 -2.031142 10.798004 2.879474 3 9 0 2.339232 9.531516 -0.080901 4 8 0 1.112802 8.395476 4.405378 5 7 0 1.139343 11.166660 5.049083 6 7 0 2.191793 10.892282 5.863675 7 7 0 2.720435 12.545327 4.390327 8 7 0 -0.473038 7.344742 6.497179 9 7 0 3.686975 4.179617 12.063162 10 6 0 3.102581 11.749378 5.423611 11 6 0 1.479736 12.142499 4.179280 12 6 0 -0.070639 10.380676 5.126952 13 6 0 -0.040781 9.164882 4.165895 14 6 0 -1.326515 8.300521 4.374259 15 6 0 -1.317389 7.078316 3.456194 16 6 0 -1.448523 7.870914 5.806231 17 6 0 -2.169809 7.337077 8.065678 18 6 0 -0.857198 7.037973 7.785343 19 6 0 2.914966 4.669645 11.335218 20 6 0 0.108892 6.436351 8.705939 21 6 0 -0.193337 6.260219 10.065381 22 6 0 0.719777 5.682302 10.929220 23 6 0 1.971644 5.265396 10.449229 24 6 0 2.286426 5.440996 9.093669 25 6 0 1.363911 6.019302 8.237597 26 6 0 0.049701 9.655053 2.729788 27 6 0 1.163337 9.349894 1.945738 28 6 0 1.254516 9.840508 0.651797 29 6 0 0.270123 10.638331 0.087712 30 6 0 -0.845343 10.949958 0.857786 31 6 0 -0.934158 10.458121 2.149875 32 1 0 4.083096 11.803810 5.876027 33 1 0 0.795940 12.522804 3.431543 34 1 0 1.005843 7.999441 5.287490 35 1 0 -2.193024 8.923975 4.132944 36 1 0 -2.718638 7.176236 8.982349 37 1 0 -1.151426 6.589123 10.456537 38 1 0 0.477388 5.552782 11.978680 39 1 0 3.253778 5.120341 8.721616 40 1 0 1.605908 6.149390 7.188407 41 1 0 1.956464 8.738946 2.357623 42 1 0 0.379187 11.004460 -0.926511 43 1 0 -1.645884 11.570355 0.471073 44 1 0 -0.927785 11.022375 4.908533 45 1 0 -0.151407 10.034161 6.159937 46 1 0 -0.427582 6.473160 3.644165 47 1 0 -2.201483 6.458723 3.623659 48 1 0 -1.308244 7.384302 2.406807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.805935 0.000000 3 F 8.723762 5.428441 0.000000 4 O 4.671377 4.240861 4.787631 0.000000 5 N 5.405749 3.859415 5.516354 2.845088 0.000000 6 N 5.936599 5.171801 6.100115 3.086243 1.358858 7 N 7.601830 5.283304 5.405575 4.450391 2.198757 8 N 2.567266 5.238368 7.480774 2.827466 4.393611 9 N 9.353346 12.682272 13.339321 9.112710 10.222842 10 C 7.210843 5.807999 5.983416 4.030469 2.081858 11 C 6.543913 3.977867 5.070020 3.771729 1.350809 12 C 4.030593 3.011460 5.800886 2.421202 1.444955 13 C 4.014725 2.878108 4.882024 1.407157 2.485927 14 C 2.843160 2.994712 5.899280 2.441363 3.840651 15 C 3.748261 3.831204 5.648018 2.922616 5.028656 16 C 1.745217 4.180097 7.194652 2.966133 4.258201 17 C 1.713307 6.236503 9.566283 5.029269 5.892033 18 C 2.548388 6.291544 8.849447 4.141000 5.340352 19 C 8.187779 11.555101 12.421636 8.071697 9.213009 20 C 3.981242 7.586268 9.579301 4.831235 6.067146 21 C 4.689769 8.695188 10.957296 6.188777 7.142301 22 C 6.064719 9.926548 11.775476 7.076460 8.051722 23 C 6.768232 10.194765 11.367434 6.860259 8.042340 24 C 6.303353 9.271200 10.045291 5.664487 7.103359 25 C 4.991784 7.941779 9.082087 4.516100 6.059072 26 C 5.229324 2.378792 3.627283 2.350387 2.975131 27 C 6.417407 3.629542 2.350102 2.638806 3.596104 28 C 7.579888 4.083490 1.344965 4.024620 4.594351 29 C 7.799843 3.621498 2.352590 4.937888 5.064571 30 C 6.859715 2.348708 3.610351 4.790106 4.642511 31 C 5.534605 1.360591 4.068174 3.678566 3.634122 32 H 8.016582 6.882942 6.609794 4.754177 3.123376 33 H 6.696951 3.357396 4.864855 4.252481 2.138572 34 H 4.190719 4.780562 5.739756 0.972834 3.178984 35 H 2.819405 2.260393 6.218275 3.358872 4.119906 36 H 2.446313 7.129863 10.642927 6.092220 6.802800 37 H 4.402459 8.712087 11.483901 6.708664 7.445941 38 H 6.757897 10.798177 12.834729 8.114158 8.942770 39 H 7.134218 9.710657 9.888335 5.825822 7.383516 40 H 4.942367 7.307849 8.051048 3.610167 5.474248 41 H 6.582631 4.518080 2.592504 2.241213 3.715567 42 H 8.833799 4.509748 2.593530 5.981139 6.025933 43 H 7.281672 2.558387 4.510286 5.759250 5.373885 44 H 4.028554 2.320522 6.147399 3.364188 2.076919 45 H 3.477935 3.857240 6.738249 2.713299 2.045138 46 H 4.249546 4.675514 5.557421 2.578280 5.143734 47 H 3.530337 4.405926 6.616941 3.917471 5.946228 48 H 4.636836 3.521271 4.909512 3.298215 5.222886 6 7 8 9 10 6 N 0.000000 7 N 2.276571 0.000000 8 N 4.481929 6.456252 0.000000 9 N 9.259000 11.392616 7.635698 0.000000 10 C 1.325822 1.359135 5.773943 10.085952 0.000000 11 C 2.215233 1.321418 5.674897 11.420814 2.082433 12 C 2.433743 3.608106 3.355047 10.034132 3.468527 13 C 3.294049 4.370595 2.989086 10.055638 4.259366 14 C 4.616717 5.864848 2.479662 10.061618 5.710748 15 C 5.714600 6.860382 3.167254 10.369474 6.725004 16 C 4.731160 6.421460 1.306077 8.896527 5.991781 17 C 6.042506 8.034213 2.310689 7.762174 7.365258 18 C 5.276822 7.393007 1.378787 6.864360 6.592038 19 C 8.317570 10.502177 6.483929 1.168772 9.225232 20 C 5.680868 7.922390 2.458137 5.400599 6.925613 21 C 6.693220 8.955384 3.739852 4.834962 7.908222 22 C 7.414207 9.688182 4.881547 3.513994 8.532227 23 C 7.262067 9.500968 5.091056 2.593464 8.281176 24 C 6.337061 8.531197 4.240359 3.517173 7.343781 25 C 5.483323 7.696145 2.856611 4.839009 6.616288 26 C 3.992561 4.271287 4.450171 11.415867 4.578532 27 C 4.334388 4.314089 5.235835 11.638848 4.649064 28 C 5.398925 4.841649 6.586484 12.968492 5.461624 29 C 6.092541 5.305955 7.244396 14.028587 6.142399 30 C 5.855463 5.266766 6.703652 13.854237 6.088672 31 C 4.873642 4.767820 5.367012 12.611414 5.355367 32 H 2.099539 2.148022 6.405269 9.826793 1.081228 33 H 3.243806 2.150223 6.149859 12.347944 3.144379 34 H 3.179150 4.940629 2.019670 8.227348 4.298473 35 H 5.108453 6.109216 3.322941 10.953159 6.139394 36 H 6.902714 8.916127 3.353682 7.713819 8.213698 37 H 7.126617 9.341659 4.087504 5.638891 8.369896 38 H 8.297152 10.559832 5.844766 3.492015 9.394593 39 H 6.527706 8.612488 4.877011 3.498364 7.405662 40 H 4.959153 7.069614 2.495733 5.654562 6.059241 41 H 4.121242 4.382245 4.998221 10.861843 4.447086 42 H 7.028852 6.010364 8.320517 15.041660 6.949520 43 H 6.653398 5.947761 7.452874 14.745810 6.863498 44 H 3.265116 3.987158 4.031820 10.922823 4.127673 45 H 2.512913 4.205349 2.729497 9.157343 3.751344 46 H 5.596069 6.880261 2.983522 9.647249 6.592948 47 H 6.631364 7.865101 3.468381 10.540089 7.704800 48 H 6.042030 6.841110 4.174958 11.334346 6.900027 11 12 13 14 15 11 C 0.000000 12 C 2.530962 0.000000 13 C 3.343405 1.550057 0.000000 14 C 4.761707 2.543779 1.563217 0.000000 15 C 5.830326 3.905303 2.546990 1.528631 0.000000 16 C 5.428454 2.942599 2.519284 1.499998 2.483562 17 C 7.177420 4.722936 4.804367 3.907166 4.694776 18 C 6.672416 4.342739 4.276760 3.667394 4.353726 19 C 10.445615 8.948312 8.963413 8.923473 9.262480 20 C 7.411477 5.329079 5.298988 4.929399 5.477793 21 C 8.488026 6.432831 6.577559 6.151081 6.753823 22 C 9.374080 7.507715 7.645218 7.349142 7.870515 23 C 9.319270 7.659220 7.663950 7.549510 7.937692 24 C 8.349378 6.759515 6.600467 6.595684 6.888353 25 C 7.346897 5.545776 5.333534 5.231418 5.583251 26 C 3.214563 2.507470 1.520151 2.536338 3.006023 27 C 3.589911 3.564454 2.532435 3.632941 3.687213 28 C 4.218177 4.698385 3.805674 4.784350 4.702025 29 C 4.524004 5.057315 4.347331 5.137031 5.151754 30 C 4.226164 4.376074 3.844139 4.429066 4.686594 31 C 3.575262 3.100750 2.556351 3.123631 3.643682 32 H 3.125883 4.454205 5.186026 6.617570 7.573052 33 H 1.082276 2.866023 3.537658 4.818839 5.840310 34 H 4.314816 2.618180 1.926564 2.522802 3.098309 35 H 4.883668 2.759447 2.165934 1.094425 2.152019 36 H 8.084528 5.669605 5.858656 4.943331 5.701884 37 H 8.784473 6.629363 6.887688 6.320890 7.019377 38 H 10.259616 8.399707 8.622956 8.284404 8.842016 39 H 8.549313 7.186410 6.925823 7.070512 7.242507 40 H 6.707319 4.996418 4.576063 4.598467 4.830940 41 H 3.889714 3.804419 2.727684 3.877756 3.831796 42 H 5.345600 6.102119 5.430748 6.190224 6.123813 43 H 4.883405 5.057068 4.691947 5.101830 5.403450 44 H 2.753660 1.092787 2.188280 2.802307 4.220981 45 H 3.320952 1.092545 2.178093 2.752278 4.172141 46 H 6.005465 4.194609 2.768968 2.163415 1.092384 47 H 6.794512 4.709787 3.505131 2.172830 1.092503 48 H 5.792662 4.231915 2.805587 2.170405 1.093126 16 17 18 19 20 16 C 0.000000 17 C 2.431118 0.000000 18 C 2.227182 1.375136 0.000000 19 C 7.736786 6.607573 5.695596 0.000000 20 C 3.590517 2.532532 1.463822 4.231833 0.000000 21 C 4.723366 3.010793 2.498837 3.715368 1.403727 22 C 5.978006 4.391794 3.769437 2.451360 2.425850 23 C 6.328009 5.208149 4.270909 1.424694 2.807141 24 C 5.537291 4.950749 3.760907 2.452466 2.425432 25 C 4.153287 3.775350 2.485066 3.717876 1.402978 26 C 3.859059 6.226634 5.764565 10.349756 6.788072 27 C 4.890052 7.253618 6.597615 10.636506 7.436458 28 C 6.144422 8.541593 7.949907 11.984590 8.818727 29 C 6.581322 8.972151 8.572453 13.004875 9.589393 30 C 5.859305 8.170730 7.955804 12.781191 9.103665 31 C 4.508565 6.801800 6.592560 11.519234 7.761738 32 H 6.787589 7.990313 7.124970 9.058896 7.253435 33 H 5.684791 7.560599 7.195264 11.341537 8.083082 34 H 2.511877 4.271045 3.261075 7.162912 3.864397 35 H 2.112608 4.240895 4.322205 9.801206 5.692045 36 H 3.490486 1.080448 2.217408 6.599733 2.935772 37 H 4.832866 2.704209 2.724576 4.581705 2.162484 38 H 6.868915 5.050044 4.644458 2.671284 3.409885 39 H 6.178735 5.895717 4.631852 2.673731 3.409170 40 H 3.768767 4.054165 2.685667 4.593399 2.150885 41 H 4.923446 7.181453 6.345877 9.903290 7.001184 42 H 7.647840 10.040247 9.651843 14.032464 10.664182 43 H 6.495286 8.710521 8.640779 13.654699 9.861554 44 H 3.317942 5.009153 4.914924 9.819684 6.043725 45 H 2.547010 3.870408 3.480981 8.060038 4.415215 46 H 2.769578 4.830267 4.201540 8.577738 5.090256 47 H 2.706447 4.528139 4.411604 9.425869 5.582822 48 H 3.436939 5.724277 5.408515 10.243114 6.525791 21 22 23 24 25 21 C 0.000000 22 C 1.383467 0.000000 23 C 2.413329 1.404056 0.000000 24 C 2.786499 2.425256 1.402665 0.000000 25 C 2.413268 2.788066 2.414339 1.385038 0.000000 26 C 8.086711 9.135777 9.085853 7.953627 6.729174 27 C 8.792910 9.713440 9.468149 8.223973 7.121837 28 C 10.174985 11.099641 10.836771 9.575267 8.494583 29 C 10.905803 11.929069 11.795111 10.591743 9.431459 30 C 10.353675 11.473080 11.499802 10.391651 9.146244 31 C 8.990353 10.130195 10.212119 9.152048 7.876840 32 H 8.159043 8.620877 8.253682 7.353002 6.814067 33 H 9.176408 10.149553 10.163670 9.188756 8.106559 34 H 5.224096 6.105742 5.920416 4.761568 3.571036 35 H 6.803540 8.073550 8.403876 7.536936 6.159310 36 H 2.896410 4.224315 5.272740 5.298501 4.308174 37 H 1.085871 2.132405 3.392031 3.872265 3.402252 38 H 2.147336 1.084848 2.157455 3.407111 3.872889 39 H 3.871387 3.407415 2.156283 1.084903 2.148023 40 H 3.395077 3.872606 3.398260 2.143583 1.084567 41 H 8.377069 9.183939 8.805673 7.507308 6.505511 42 H 11.985713 12.999989 12.840570 11.618679 10.478662 43 H 11.061564 12.232675 12.345146 11.286331 10.009593 44 H 7.057665 8.214591 8.499930 7.681035 6.431584 45 H 5.431104 6.514882 6.756219 5.970509 4.767804 46 H 6.429015 7.417136 7.316001 6.174811 4.951267 47 H 6.750396 7.906188 8.088723 7.148294 5.847525 48 H 7.820507 8.924191 8.940245 7.836594 6.557572 26 27 28 29 30 26 C 0.000000 27 C 1.395722 0.000000 28 C 2.409153 1.386830 0.000000 29 C 2.827717 2.431082 1.386991 0.000000 30 C 2.445869 2.789022 2.383846 1.390824 0.000000 31 C 1.396137 2.381035 2.723229 2.394845 1.385382 32 H 5.548356 5.476666 6.256836 7.028634 7.085289 33 H 3.045215 3.522777 3.889986 3.874135 3.433930 34 H 3.193289 3.607746 4.994098 5.877305 5.635132 35 H 2.744656 4.028702 4.984371 5.036865 4.080136 36 H 7.273428 8.325168 9.606373 10.001668 9.151980 37 H 8.399124 9.241953 10.606271 11.221828 10.547350 38 H 10.126872 10.749349 12.136177 12.934484 12.431951 39 H 8.168949 8.256609 9.560283 10.672146 10.612590 40 H 5.881389 6.158301 7.514992 8.506161 8.314497 41 H 2.147906 1.082569 2.148490 3.406450 3.871461 42 H 3.911264 3.406214 2.147567 1.083787 2.164755 43 H 3.412504 3.872571 3.381915 2.164882 1.084114 44 H 2.751723 3.993512 4.927377 4.982247 4.052233 45 H 3.456890 4.467242 5.688034 6.116749 5.425222 46 H 3.344896 3.700173 4.808613 5.521213 5.289627 47 H 4.010406 4.743026 5.675593 6.006735 5.446132 48 H 2.665453 3.191371 3.959893 4.296295 3.915054 31 32 33 34 35 31 C 0.000000 32 H 6.392803 0.000000 33 H 2.983090 4.159069 0.000000 34 H 4.433209 4.928396 4.893814 0.000000 35 H 2.805514 7.121901 4.730480 3.524272 0.000000 36 H 7.787031 8.793592 8.470508 5.310500 5.181467 37 H 9.166079 8.693346 9.399541 5.775972 6.820872 38 H 11.075208 9.450865 11.033415 7.144049 8.947157 39 H 9.445554 7.311217 9.424559 5.013547 8.074107 40 H 7.099571 6.311202 7.442479 2.719606 5.609462 41 H 3.369632 5.127877 4.100939 3.167755 4.517107 42 H 3.389323 7.786683 4.633755 6.930847 6.045062 43 H 2.135882 7.879673 3.953991 6.555986 4.551042 44 H 2.815781 5.162907 2.721032 3.608414 2.570147 45 H 4.107681 4.598183 3.812473 2.498095 3.083734 46 H 4.285959 7.330979 6.175792 2.661720 3.059768 47 H 4.446722 8.552137 6.767166 3.927987 2.517322 48 H 3.107140 7.786790 5.646404 3.745895 2.476484 36 37 38 39 40 36 H 0.000000 37 H 2.230265 0.000000 38 H 4.672064 2.458446 0.000000 39 H 6.321744 4.957126 4.301606 0.000000 40 H 4.793156 4.298481 4.957440 2.474903 0.000000 41 H 8.257460 8.937177 10.242268 7.434900 5.492283 42 H 11.065140 12.304949 14.009796 11.660724 9.535641 43 H 9.638512 11.169900 13.158438 11.562043 9.224077 44 H 5.881829 7.105216 9.048643 8.176740 5.946714 45 H 4.767014 5.597240 7.371290 6.504085 4.386041 46 H 5.851449 6.851701 8.433872 6.415843 4.098971 47 H 5.431191 6.914322 8.820627 7.585533 5.224878 48 H 6.728317 8.090429 9.907759 8.112606 5.734195 41 42 43 44 45 41 H 0.000000 42 H 4.290209 0.000000 43 H 4.955083 2.524755 0.000000 44 H 4.476615 5.979652 4.528466 0.000000 45 H 4.536331 7.172221 6.079188 1.773511 0.000000 46 H 3.531665 6.486497 6.126513 4.748072 4.368765 47 H 4.908236 6.930197 6.031274 4.909188 4.839346 48 H 3.534940 5.202306 4.624295 4.431586 4.737722 46 47 48 46 H 0.000000 47 H 1.774078 0.000000 48 H 1.771101 1.770677 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): 0.2372765 0.0718538 0.0647782 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 3123.9173030449 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 : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-22563.chk" B after Tr= -0.000003 0.000017 -0.000018 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2547. Iteration 1 A*A^-1 deviation from orthogonality is 1.58D-15 for 2285 2132. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2547. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2424 2167. Error on total polarization charges = 0.00496 SCF Done: E(RM06L) = -1795.27804795 A.U. after 5 cycles NFock= 5 Conv=0.33D-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 0.000000193 -0.000002583 -0.000000861 2 9 -0.000000959 -0.000000663 0.000000140 3 9 0.000000572 0.000003112 0.000000467 4 8 -0.000000253 0.000001286 -0.000000707 5 7 0.000000578 0.000000446 0.000000452 6 7 -0.000002232 0.000000169 0.000001044 7 7 -0.000002102 0.000002433 0.000001381 8 7 0.000000495 -0.000001163 0.000000263 9 7 0.000001950 -0.000000245 -0.000000668 10 6 -0.000003346 0.000001665 0.000001699 11 6 -0.000001992 0.000001761 0.000001837 12 6 -0.000002024 -0.000000283 0.000001452 13 6 0.000000770 0.000000768 -0.000000661 14 6 -0.000000851 -0.000001795 -0.000000469 15 6 0.000002102 0.000000161 -0.000000629 16 6 0.000000554 -0.000000670 -0.000001016 17 6 0.000000457 -0.000002475 -0.000000968 18 6 0.000000722 -0.000001674 -0.000000558 19 6 0.000001478 -0.000000440 -0.000000977 20 6 0.000001112 -0.000001417 -0.000000505 21 6 0.000000577 -0.000001517 -0.000001734 22 6 0.000001896 -0.000002161 -0.000000617 23 6 0.000000689 -0.000000375 -0.000000911 24 6 0.000001917 -0.000000341 -0.000000233 25 6 -0.000000009 0.000000033 -0.000000600 26 6 -0.000000732 0.000000781 0.000000843 27 6 0.000000097 0.000002011 0.000000110 28 6 -0.000000293 0.000002083 0.000001331 29 6 -0.000000740 0.000001754 0.000000689 30 6 -0.000000669 0.000000874 0.000000173 31 6 -0.000000605 0.000000206 0.000001350 32 1 -0.000002224 0.000002234 0.000001600 33 1 -0.000002318 0.000000635 0.000001235 34 1 0.000000419 0.000000262 0.000000471 35 1 0.000000013 -0.000001117 -0.000000275 36 1 0.000000318 -0.000003144 -0.000001065 37 1 0.000000412 -0.000002584 -0.000001048 38 1 0.000001028 -0.000002150 -0.000001205 39 1 0.000001354 0.000000768 -0.000000500 40 1 0.000001094 0.000000308 -0.000000706 41 1 0.000000468 0.000001953 0.000000240 42 1 -0.000000572 0.000002261 0.000000831 43 1 -0.000001058 0.000000488 0.000000661 44 1 -0.000001262 -0.000000404 0.000000499 45 1 -0.000000790 -0.000000393 0.000000475 46 1 0.000001393 0.000000002 -0.000000873 47 1 0.000001299 -0.000001144 -0.000001117 48 1 0.000001073 0.000000286 -0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003346 RMS 0.000001251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001194 RMS 0.000000263 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -1.59D-10 DEPred=-1.78D-10 R= 8.95D-01 Trust test= 8.95D-01 RLast= 1.78D-04 DXMaxT set to 3.16D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00152 0.00233 0.00316 0.00393 0.00761 Eigenvalues --- 0.00950 0.01126 0.01229 0.01281 0.01616 Eigenvalues --- 0.01633 0.01805 0.01883 0.02042 0.02047 Eigenvalues --- 0.02122 0.02131 0.02151 0.02173 0.02173 Eigenvalues --- 0.02184 0.02208 0.02211 0.02215 0.02231 Eigenvalues --- 0.02238 0.02252 0.02260 0.02262 0.02296 Eigenvalues --- 0.02324 0.02419 0.02469 0.02516 0.03349 Eigenvalues --- 0.04510 0.04659 0.04841 0.05031 0.05537 Eigenvalues --- 0.05614 0.05682 0.05931 0.06532 0.06752 Eigenvalues --- 0.07552 0.08368 0.08852 0.09643 0.12688 Eigenvalues --- 0.15232 0.15658 0.15924 0.15969 0.15996 Eigenvalues --- 0.16000 0.16000 0.16002 0.16008 0.16016 Eigenvalues --- 0.16026 0.16055 0.16210 0.16438 0.16749 Eigenvalues --- 0.19209 0.19566 0.20474 0.22040 0.22336 Eigenvalues --- 0.22639 0.22994 0.23322 0.23467 0.24126 Eigenvalues --- 0.24502 0.24697 0.24871 0.24924 0.24996 Eigenvalues --- 0.25053 0.25292 0.25912 0.26111 0.26234 Eigenvalues --- 0.28859 0.29517 0.29894 0.29951 0.31740 Eigenvalues --- 0.33408 0.33863 0.34200 0.34499 0.34535 Eigenvalues --- 0.34590 0.34810 0.34954 0.35283 0.35388 Eigenvalues --- 0.35417 0.35463 0.35497 0.35517 0.35569 Eigenvalues --- 0.35768 0.36014 0.36266 0.37038 0.37913 Eigenvalues --- 0.39522 0.39675 0.41513 0.42113 0.42294 Eigenvalues --- 0.43008 0.43532 0.45193 0.45398 0.46424 Eigenvalues --- 0.46684 0.46918 0.47096 0.47473 0.47608 Eigenvalues --- 0.47946 0.49444 0.49702 0.50830 0.51401 Eigenvalues --- 0.52418 0.53514 0.54851 0.55583 0.58500 Eigenvalues --- 0.63488 0.67138 1.22605 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-5.33886627D-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= 1.52361012D-03 Quartic linear search produced a step of 0.15317. Iteration 1 RMS(Cart)= 0.00002341 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 3.29798 -0.00000 -0.00000 -0.00000 -0.00000 3.29798 R2 3.23768 -0.00000 0.00000 -0.00000 -0.00000 3.23768 R3 2.57114 -0.00000 0.00000 -0.00000 -0.00000 2.57114 R4 2.54162 0.00000 -0.00000 -0.00000 -0.00000 2.54161 R5 2.65914 -0.00000 -0.00000 -0.00000 -0.00000 2.65914 R6 1.83839 0.00000 0.00000 0.00000 0.00000 1.83839 R7 2.56787 -0.00000 -0.00000 -0.00000 -0.00000 2.56787 R8 2.55266 0.00000 0.00000 0.00000 0.00000 2.55266 R9 2.73057 0.00000 0.00000 0.00000 0.00000 2.73057 R10 2.50544 -0.00000 0.00000 -0.00000 -0.00000 2.50544 R11 2.56839 0.00000 0.00000 0.00000 0.00000 2.56839 R12 2.49712 -0.00000 -0.00000 -0.00000 -0.00000 2.49712 R13 2.46813 0.00000 0.00000 0.00000 0.00000 2.46813 R14 2.60553 0.00000 -0.00000 0.00000 0.00000 2.60553 R15 2.20866 0.00000 0.00000 0.00000 0.00000 2.20866 R16 2.04323 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-0.00000 -0.00000 2.65124 R35 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R36 2.05200 -0.00000 -0.00000 -0.00000 -0.00000 2.05200 R37 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R38 2.05007 -0.00000 -0.00000 -0.00000 -0.00000 2.05006 R39 2.65065 -0.00000 0.00000 -0.00000 -0.00000 2.65065 R40 2.61734 0.00000 0.00000 0.00000 0.00000 2.61734 R41 2.05017 -0.00000 -0.00000 -0.00000 -0.00000 2.05017 R42 2.04953 0.00000 -0.00000 0.00000 0.00000 2.04953 R43 2.63753 0.00000 0.00000 0.00000 0.00000 2.63753 R44 2.63832 -0.00000 -0.00000 -0.00000 -0.00000 2.63832 R45 2.62073 -0.00000 0.00000 -0.00000 -0.00000 2.62073 R46 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 R47 2.62103 0.00000 0.00000 0.00000 0.00000 2.62103 R48 2.62828 -0.00000 -0.00000 -0.00000 -0.00000 2.62828 R49 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R50 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R51 2.04868 -0.00000 -0.00000 -0.00000 -0.00000 2.04868 A1 1.55895 0.00000 -0.00000 0.00000 0.00000 1.55895 A2 1.86166 0.00000 0.00000 0.00000 0.00000 1.86166 A3 1.91421 0.00000 -0.00000 0.00000 0.00000 1.91421 A4 2.10183 -0.00000 -0.00000 -0.00000 -0.00000 2.10183 A5 2.26357 0.00000 0.00000 0.00000 0.00000 2.26357 A6 1.77476 -0.00000 0.00000 -0.00000 -0.00000 1.77476 A7 1.77919 -0.00000 -0.00000 -0.00000 -0.00000 1.77919 A8 1.95605 0.00000 -0.00000 0.00000 0.00000 1.95605 A9 2.02392 0.00000 0.00000 0.00000 0.00000 2.02392 A10 2.11371 -0.00000 -0.00000 -0.00000 -0.00000 2.11371 A11 2.14553 -0.00000 0.00000 -0.00000 -0.00000 2.14552 A12 1.93262 -0.00000 0.00000 -0.00000 -0.00000 1.93262 A13 2.14066 -0.00000 -0.00000 -0.00000 -0.00000 2.14065 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95747 -0.00000 0.00000 -0.00000 -0.00000 1.95746 A16 1.90353 -0.00000 0.00000 0.00000 0.00000 1.90353 A17 1.86020 -0.00000 -0.00000 -0.00000 -0.00000 1.86020 A18 1.93026 0.00000 0.00000 0.00000 0.00000 1.93026 A19 1.91651 0.00000 -0.00000 0.00000 0.00000 1.91651 A20 1.89361 0.00000 -0.00000 0.00000 0.00000 1.89361 A21 1.91680 0.00000 -0.00000 -0.00000 -0.00000 1.91680 A22 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A23 1.86324 -0.00000 0.00000 -0.00000 0.00000 1.86324 A24 1.91263 0.00000 -0.00000 0.00000 0.00000 1.91263 A25 1.91131 -0.00000 -0.00000 -0.00000 -0.00000 1.91130 A26 1.93176 0.00000 -0.00000 0.00000 0.00000 1.93176 A27 1.93599 -0.00000 0.00000 -0.00000 -0.00000 1.93599 A28 1.93105 0.00000 -0.00000 0.00000 -0.00000 1.93105 A29 1.88266 0.00000 0.00000 -0.00000 -0.00000 1.88266 A30 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A31 1.90474 0.00000 -0.00000 -0.00000 -0.00000 1.90474 A32 1.88520 -0.00000 0.00000 -0.00000 -0.00000 1.88520 A33 1.92245 0.00000 0.00000 0.00000 0.00000 1.92245 A34 1.93537 0.00000 -0.00000 -0.00000 -0.00000 1.93537 A35 1.93135 -0.00000 -0.00000 -0.00000 -0.00000 1.93135 A36 1.89506 -0.00000 0.00000 0.00000 0.00000 1.89506 A37 1.88961 0.00000 0.00000 0.00000 0.00000 1.88962 A38 1.88880 0.00000 -0.00000 -0.00000 -0.00000 1.88880 A39 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-3.13484 -0.00000 0.00000 0.00000 0.00000 -3.13484 D82 0.00047 -0.00000 0.00000 0.00000 0.00000 0.00047 D83 0.00416 0.00000 0.00000 0.00000 0.00000 0.00416 D84 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D85 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D86 3.13906 -0.00000 -0.00000 -0.00000 -0.00000 3.13906 D87 -3.12715 0.00000 0.00000 0.00000 0.00000 -3.12714 D88 0.00912 -0.00000 0.00000 0.00000 0.00000 0.00912 D89 -3.14147 -0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D90 0.00140 -0.00000 -0.00000 -0.00000 -0.00000 0.00140 D91 0.00540 -0.00000 0.00000 -0.00000 -0.00000 0.00540 D92 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D93 3.14012 0.00000 0.00000 0.00000 0.00000 3.14013 D94 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D95 -0.00275 0.00000 -0.00000 0.00000 0.00000 -0.00275 D96 3.14041 0.00000 0.00000 0.00000 0.00000 3.14041 D97 -0.00007 -0.00000 -0.00000 -0.00000 -0.00000 -0.00007 D98 -3.13533 -0.00000 0.00000 -0.00000 -0.00000 -3.13533 D99 3.13995 -0.00000 -0.00000 -0.00000 -0.00000 3.13995 D100 0.00469 -0.00000 0.00000 -0.00000 -0.00000 0.00469 D101 -3.10390 -0.00000 -0.00000 0.00000 0.00000 -3.10390 D102 0.02624 0.00000 0.00000 0.00000 0.00000 0.02625 D103 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D104 3.13020 0.00000 0.00000 0.00000 0.00000 3.13020 D105 -0.02370 -0.00000 0.00000 -0.00000 -0.00000 -0.02370 D106 3.10266 0.00000 0.00000 -0.00000 -0.00000 3.10266 D107 -3.12688 -0.00000 0.00000 -0.00000 -0.00000 -3.12689 D108 -0.00052 0.00000 -0.00000 0.00000 0.00000 -0.00052 D109 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D110 0.00069 -0.00000 -0.00000 -0.00000 -0.00000 0.00069 D111 0.01069 -0.00000 -0.00000 -0.00000 -0.00000 0.01069 D112 -3.12935 -0.00000 -0.00000 -0.00000 -0.00000 -3.12936 D113 -3.14102 0.00000 -0.00000 0.00000 0.00000 -3.14101 D114 -0.00107 -0.00000 -0.00000 -0.00000 -0.00000 -0.00107 D115 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D116 3.13897 0.00000 -0.00000 -0.00000 -0.00000 3.13897 D117 0.00050 -0.00000 -0.00000 -0.00000 -0.00000 0.00050 D118 3.13995 -0.00000 -0.00000 -0.00000 -0.00000 3.13995 D119 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D120 0.00003 0.00000 -0.00000 0.00000 0.00000 0.00003 D121 3.12684 0.00000 -0.00000 0.00000 0.00000 3.12685 D122 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D123 -0.01266 0.00000 -0.00000 0.00000 0.00000 -0.01266 D124 -3.13926 -0.00000 0.00000 0.00000 0.00000 -3.13926 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-4.820378D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.939808 8.026670 6.699300 2 9 0 -2.031149 10.798001 2.879473 3 9 0 2.339224 9.531531 -0.080909 4 8 0 1.112799 8.395472 4.405366 5 7 0 1.139352 11.166642 5.049087 6 7 0 2.191782 10.892262 5.863701 7 7 0 2.720453 12.545314 4.390367 8 7 0 -0.473035 7.344737 6.497173 9 7 0 3.686984 4.179648 12.063173 10 6 0 3.102575 11.749365 5.423661 11 6 0 1.479760 12.142483 4.179292 12 6 0 -0.070640 10.380670 5.126947 13 6 0 -0.040785 9.164877 4.165887 14 6 0 -1.326518 8.300515 4.374251 15 6 0 -1.317392 7.078316 3.456179 16 6 0 -1.448523 7.870904 5.806223 17 6 0 -2.169810 7.337062 8.065669 18 6 0 -0.857196 7.037967 7.785337 19 6 0 2.914973 4.669668 11.335226 20 6 0 0.108895 6.436352 8.705936 21 6 0 -0.193323 6.260252 10.065385 22 6 0 0.719792 5.682342 10.929227 23 6 0 1.971649 5.265410 10.449233 24 6 0 2.286421 5.440978 9.093666 25 6 0 1.363905 6.019278 8.237591 26 6 0 0.049695 9.655054 2.729782 27 6 0 1.163330 9.349899 1.945729 28 6 0 1.254509 9.840519 0.651791 29 6 0 0.270113 10.638342 0.087710 30 6 0 -0.845352 10.949966 0.857786 31 6 0 -0.934165 10.458124 2.149873 32 1 0 4.083081 11.803797 5.876098 33 1 0 0.795978 12.522784 3.431539 34 1 0 1.005843 7.999438 5.287480 35 1 0 -2.193028 8.923970 4.132940 36 1 0 -2.718640 7.176216 8.982337 37 1 0 -1.151404 6.589178 10.456542 38 1 0 0.477413 5.552847 11.978692 39 1 0 3.253766 5.120304 8.721611 40 1 0 1.605892 6.149342 7.188396 41 1 0 1.956458 8.738949 2.357610 42 1 0 0.379176 11.004476 -0.926512 43 1 0 -1.645892 11.570364 0.471075 44 1 0 -0.927778 11.022378 4.908527 45 1 0 -0.151414 10.034153 6.159931 46 1 0 -0.427583 6.473162 3.644138 47 1 0 -2.201483 6.458719 3.623646 48 1 0 -1.308260 7.384312 2.406796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.805936 0.000000 3 F 8.723762 5.428441 0.000000 4 O 4.671377 4.240861 4.787632 0.000000 5 N 5.405753 3.859430 5.516352 2.845077 0.000000 6 N 5.936587 5.171813 6.100141 3.086245 1.358856 7 N 7.601834 5.283335 5.405602 4.450389 2.198757 8 N 2.567266 5.238369 7.480778 2.827467 4.393598 9 N 9.353346 12.682271 13.339334 9.112717 10.222814 10 C 7.210833 5.808022 5.983459 4.030476 2.081855 11 C 6.543924 3.977895 5.070016 3.771718 1.350810 12 C 4.030600 3.011462 5.800884 2.421201 1.444955 13 C 4.014727 2.878108 4.882024 1.407156 2.485925 14 C 2.843158 2.994713 5.899282 2.441363 3.840651 15 C 3.748258 3.831200 5.648018 2.922616 5.028653 16 C 1.745216 4.180098 7.194653 2.966132 4.258196 17 C 1.713306 6.236502 9.566285 5.029271 5.892029 18 C 2.548388 6.291544 8.849452 4.141003 5.340340 19 C 8.187779 11.555101 12.421648 8.071704 9.212982 20 C 3.981242 7.586267 9.579309 4.831240 6.067127 21 C 4.689770 8.695177 10.957297 6.188775 7.142264 22 C 6.064720 9.926540 11.775479 7.076460 8.051685 23 C 6.768232 10.194765 11.367444 6.860265 8.042315 24 C 6.303353 9.271208 10.045309 5.664502 7.103352 25 C 4.991783 7.941789 9.082104 4.516115 6.059070 26 C 5.229324 2.378792 3.627284 2.350387 2.975134 27 C 6.417407 3.629542 2.350102 2.638806 3.596103 28 C 7.579888 4.083490 1.344965 4.024620 4.594353 29 C 7.799843 3.621497 2.352591 4.937888 5.064577 30 C 6.859715 2.348708 3.610351 4.790106 4.642521 31 C 5.534606 1.360591 4.068174 3.678565 3.634132 32 H 8.016565 6.882965 6.609854 4.754189 3.123373 33 H 6.696969 3.357425 4.864822 4.252460 2.138571 34 H 4.190720 4.780562 5.739757 0.972834 3.178967 35 H 2.819403 2.260394 6.218277 3.358871 4.119910 36 H 2.446313 7.129862 10.642929 6.092222 6.802798 37 H 4.402458 8.712068 11.483893 6.708654 7.445892 38 H 6.757898 10.798163 12.834728 8.114154 8.942723 39 H 7.134217 9.710672 9.888360 5.825842 7.383521 40 H 4.942364 7.307867 8.051073 3.610193 5.474267 41 H 6.582631 4.518080 2.592503 2.241215 3.715562 42 H 8.833799 4.509748 2.593530 5.981140 6.025940 43 H 7.281674 2.558388 4.510286 5.759250 5.373897 44 H 4.028573 2.320525 6.147390 3.364187 2.076919 45 H 3.477937 3.857237 6.738249 2.713302 2.045136 46 H 4.249550 4.675508 5.557411 2.578278 5.143726 47 H 3.530332 4.405925 6.616943 3.917469 5.946226 48 H 4.636827 3.521259 4.909518 3.298220 5.222884 6 7 8 9 10 6 N 0.000000 7 N 2.276573 0.000000 8 N 4.481906 6.456238 0.000000 9 N 9.258957 11.392563 7.635700 0.000000 10 C 1.325822 1.359135 5.773922 10.085895 0.000000 11 C 2.215234 1.321418 5.674888 11.420778 2.082432 12 C 2.433739 3.608107 3.355046 10.034124 3.468524 13 C 3.294053 4.370604 2.989088 10.055640 4.259376 14 C 4.616714 5.864858 2.479665 10.061624 5.710753 15 C 5.714600 6.860391 3.167264 10.369494 6.725013 16 C 4.731145 6.421458 1.306078 8.896529 5.991770 17 C 6.042483 8.034203 2.310689 7.762174 7.365234 18 C 5.276794 7.392988 1.378787 6.864361 6.592009 19 C 8.317528 10.502128 6.483930 1.168772 9.225178 20 C 5.680833 7.922360 2.458138 5.400599 6.925573 21 C 6.693161 8.955330 3.739851 4.834962 7.908155 22 C 7.414147 9.688123 4.881547 3.513994 8.532156 23 C 7.262027 9.500924 5.091057 2.593464 8.281126 24 C 6.337044 8.531178 4.240362 3.517173 7.343759 25 C 5.483312 7.696135 2.856614 4.839010 6.616273 26 C 3.992577 4.271311 4.450174 11.415872 4.578559 27 C 4.334409 4.314112 5.235839 11.638857 4.649098 28 C 5.398949 4.841680 6.586488 12.968502 5.461666 29 C 6.092566 5.305994 7.244399 14.028594 6.142442 30 C 5.855485 5.266805 6.703655 13.854241 6.088710 31 C 4.873658 4.767852 5.367014 12.611416 5.355396 32 H 2.099538 2.148022 6.405244 9.826721 1.081228 33 H 3.243806 2.150224 6.149851 12.347912 3.144378 34 H 3.179137 4.940616 2.019672 8.227353 4.298463 35 H 5.108451 6.109231 3.322942 10.953161 6.139400 36 H 6.902691 8.916117 3.353682 7.713818 8.213673 37 H 7.126543 9.341591 4.087500 5.638891 8.369813 38 H 8.297080 10.559759 5.844765 3.492013 9.394507 39 H 6.527707 8.612483 4.877015 3.498364 7.405659 40 H 4.959171 7.069630 2.495736 5.654564 6.059258 41 H 4.121263 4.382260 4.998225 10.861856 4.447118 42 H 7.028878 6.010405 8.320520 15.041669 6.949566 43 H 6.653419 5.947803 7.452877 14.745813 6.863534 44 H 3.265110 3.987157 4.031827 10.922817 4.127665 45 H 2.512902 4.205343 2.729493 9.157336 3.751332 46 H 5.596068 6.880263 2.983541 9.647280 6.592954 47 H 6.631360 7.865110 3.468388 10.540106 7.704806 48 H 6.042036 6.841127 4.174967 11.334371 6.900046 11 12 13 14 15 11 C 0.000000 12 C 2.530964 0.000000 13 C 3.343407 1.550058 0.000000 14 C 4.761715 2.543782 1.563217 0.000000 15 C 5.830329 3.905303 2.546988 1.528630 0.000000 16 C 5.428456 2.942601 2.519285 1.499998 2.483565 17 C 7.177420 4.722939 4.804368 3.907166 4.694780 18 C 6.672407 4.342738 4.276762 3.667396 4.353735 19 C 10.445582 8.948304 8.963416 8.923478 9.262498 20 C 7.411458 5.329075 5.298991 4.929402 5.477806 21 C 8.487988 6.432812 6.577552 6.151082 6.753841 22 C 9.374039 7.507697 7.645214 7.349144 7.870534 23 C 9.319241 7.659214 7.663953 7.549515 7.937709 24 C 8.349368 6.759523 6.600478 6.595692 6.888367 25 C 7.346894 5.545788 5.333547 5.231425 5.583262 26 C 3.214571 2.507469 1.520150 2.536339 3.006020 27 C 3.589910 3.564452 2.532435 3.632943 3.687212 28 C 4.218180 4.698384 3.805673 4.784352 4.702024 29 C 4.524017 5.057314 4.347331 5.137033 5.151751 30 C 4.226186 4.376073 3.844139 4.429068 4.686592 31 C 3.575282 3.100749 2.556351 3.123632 3.643679 32 H 3.125882 4.454202 5.186038 6.617575 7.573063 33 H 1.082276 2.866023 3.537651 4.818843 5.840305 34 H 4.314800 2.618177 1.926564 2.522804 3.098314 35 H 4.883682 2.759448 2.165935 1.094425 2.152017 36 H 8.084530 5.669609 5.858658 4.943330 5.701886 37 H 8.784423 6.629332 6.887673 6.320886 7.019394 38 H 10.259564 8.399682 8.622947 8.284405 8.842037 39 H 8.549313 7.186427 6.925840 7.070522 7.242518 40 H 6.707336 4.996445 4.576085 4.598476 4.830945 41 H 3.889705 3.804419 2.727684 3.877757 3.831795 42 H 5.345613 6.102118 5.430748 6.190226 6.123811 43 H 4.883431 5.057068 4.691948 5.101833 5.403448 44 H 2.753663 1.092786 2.188282 2.802317 4.220987 45 H 3.320951 1.092545 2.178093 2.752276 4.172140 46 H 6.005460 4.194609 2.768965 2.163416 1.092384 47 H 6.794518 4.709788 3.505130 2.172829 1.092503 48 H 5.792667 4.231913 2.805585 2.170401 1.093125 16 17 18 19 20 16 C 0.000000 17 C 2.431118 0.000000 18 C 2.227183 1.375136 0.000000 19 C 7.736787 6.607572 5.695596 0.000000 20 C 3.590519 2.532532 1.463823 4.231833 0.000000 21 C 4.723366 3.010795 2.498837 3.715368 1.403727 22 C 5.978007 4.391795 3.769437 2.451359 2.425850 23 C 6.328011 5.208148 4.270910 1.424693 2.807141 24 C 5.537294 4.950748 3.760908 2.452466 2.425432 25 C 4.153290 3.775348 2.485066 3.717876 1.402978 26 C 3.859059 6.226634 5.764567 10.349761 6.788075 27 C 4.890053 7.253620 6.597619 10.636516 7.436464 28 C 6.144423 8.541595 7.949910 11.984599 8.818732 29 C 6.581323 8.972152 8.572455 13.004882 9.589397 30 C 5.859306 8.170731 7.955806 12.781195 9.103668 31 C 4.508566 6.801800 6.592560 11.519236 7.761739 32 H 6.787575 7.990281 7.124933 9.058827 7.253386 33 H 5.684795 7.560606 7.195259 11.341509 8.083069 34 H 2.511877 4.271048 3.261079 7.162917 3.864402 35 H 2.112608 4.240893 4.322205 9.801208 5.692046 36 H 3.490486 1.080448 2.217407 6.599732 2.935771 37 H 4.832863 2.704211 2.724575 4.581705 2.162483 38 H 6.868915 5.050046 4.644459 2.671283 3.409886 39 H 6.178738 5.895715 4.631852 2.673730 3.409170 40 H 3.768770 4.054160 2.685665 4.593400 2.150884 41 H 4.923447 7.181456 6.345882 9.903302 7.001192 42 H 7.647842 10.040248 9.651846 14.032472 10.664187 43 H 6.495288 8.710522 8.640781 13.654701 9.861557 44 H 3.317954 5.009166 4.914931 9.819680 6.043727 45 H 2.547007 3.870408 3.480978 8.060031 4.415210 46 H 2.769587 4.830281 4.201559 8.577767 5.090281 47 H 2.706448 4.528140 4.411610 9.425884 5.582833 48 H 3.436939 5.724277 5.408523 10.243137 6.525805 21 22 23 24 25 21 C 0.000000 22 C 1.383468 0.000000 23 C 2.413329 1.404055 0.000000 24 C 2.786499 2.425256 1.402664 0.000000 25 C 2.413267 2.788066 2.414339 1.385038 0.000000 26 C 8.086706 9.135774 9.085857 7.953640 6.729188 27 C 8.792909 9.713441 9.468158 8.223989 7.121853 28 C 10.174983 11.099642 10.836779 9.575284 8.494599 29 C 10.905799 11.929067 11.795117 10.591758 9.431474 30 C 10.353668 11.473076 11.499806 10.391664 9.146257 31 C 8.990345 10.130189 10.212121 9.152059 7.876851 32 H 8.158961 8.620791 8.253618 7.352972 6.814046 33 H 9.176379 10.149521 10.163646 9.188747 8.106556 34 H 5.224093 6.105741 5.920422 4.761581 3.571050 35 H 6.803537 8.073549 8.403877 7.536942 6.159315 36 H 2.896413 4.224317 5.272739 5.298498 4.308170 37 H 1.085870 2.132407 3.392031 3.872264 3.402250 38 H 2.147336 1.084848 2.157454 3.407110 3.872888 39 H 3.871386 3.407415 2.156283 1.084902 2.148023 40 H 3.395076 3.872606 3.398260 2.143584 1.084567 41 H 8.377070 9.183943 8.805684 7.507326 6.505529 42 H 11.985709 12.999988 12.840577 11.618695 10.478677 43 H 11.061557 12.232670 12.345148 11.286343 10.009606 44 H 7.057652 8.214578 8.499928 7.681047 6.431600 45 H 5.431083 6.514864 6.756213 5.970519 4.767818 46 H 6.429045 7.417168 7.316030 6.174834 4.951287 47 H 6.750415 7.906208 8.088737 7.148300 5.847528 48 H 7.820523 8.924210 8.940266 7.836613 6.557588 26 27 28 29 30 26 C 0.000000 27 C 1.395723 0.000000 28 C 2.409154 1.386830 0.000000 29 C 2.827717 2.431082 1.386991 0.000000 30 C 2.445869 2.789021 2.383846 1.390823 0.000000 31 C 1.396137 2.381034 2.723230 2.394845 1.385383 32 H 5.548388 5.476711 6.256890 7.028688 7.085333 33 H 3.045205 3.522751 3.889961 3.874126 3.433938 34 H 3.193290 3.607748 4.994099 5.877305 5.635133 35 H 2.744657 4.028703 4.984373 5.036867 4.080138 36 H 7.273429 8.325170 9.606375 10.001668 9.151980 37 H 8.399110 9.241943 10.606262 11.221815 10.547335 38 H 10.126865 10.749346 12.136174 12.934477 12.431941 39 H 8.168968 8.256632 9.560306 10.672168 10.612609 40 H 5.881412 6.158326 7.515016 8.506184 8.314518 41 H 2.147907 1.082570 2.148489 3.406449 3.871460 42 H 3.911264 3.406214 2.147567 1.083787 2.164754 43 H 3.412504 3.872570 3.381915 2.164881 1.084114 44 H 2.751719 3.993506 4.927370 4.982239 4.052227 45 H 3.456889 4.467242 5.688034 6.116748 5.425220 46 H 3.344888 3.700164 4.808604 5.521203 5.289619 47 H 4.010406 4.743027 5.675595 6.006737 5.446134 48 H 2.665451 3.191375 3.959896 4.296293 3.915048 31 32 33 34 35 31 C 0.000000 32 H 6.392836 0.000000 33 H 2.983100 4.159069 0.000000 34 H 4.433209 4.928388 4.893793 0.000000 35 H 2.805516 7.121906 4.730495 3.524272 0.000000 36 H 7.787031 8.793557 8.470519 5.310503 5.181464 37 H 9.166062 8.693247 9.399502 5.775964 6.820863 38 H 11.075197 9.450761 11.033373 7.144045 8.947153 39 H 9.445572 7.311210 9.424558 5.013565 8.074115 40 H 7.099592 6.311216 7.442492 2.719632 5.609471 41 H 3.369632 5.127922 4.100907 3.167757 4.517108 42 H 3.389323 7.786741 4.633745 6.930848 6.045064 43 H 2.135883 7.879715 3.954009 6.555987 4.551046 44 H 2.815776 5.162898 2.721037 3.608415 2.570157 45 H 4.107678 4.598168 3.812474 2.498095 3.083729 46 H 4.285951 7.330989 6.175777 2.661729 3.059768 47 H 4.446723 8.552143 6.767168 3.927989 2.517322 48 H 3.107133 7.786814 5.646398 3.745903 2.476476 36 37 38 39 40 36 H 0.000000 37 H 2.230274 0.000000 38 H 4.672069 2.458448 0.000000 39 H 6.321739 4.957126 4.301605 0.000000 40 H 4.793149 4.298478 4.957440 2.474905 0.000000 41 H 8.257463 8.937171 10.242268 7.434925 5.492309 42 H 11.065141 12.304937 14.009790 11.660747 9.535664 43 H 9.638512 11.169883 13.158427 11.562062 9.224098 44 H 5.881843 7.105191 9.048622 8.176759 5.946744 45 H 4.767015 5.597205 7.371263 6.504104 4.386072 46 H 5.851461 6.851731 8.433907 6.415862 4.098981 47 H 5.431190 6.914344 8.820651 7.585535 5.224870 48 H 6.728315 8.090443 9.907780 8.112626 5.734207 41 42 43 44 45 41 H 0.000000 42 H 4.290208 0.000000 43 H 4.955083 2.524754 0.000000 44 H 4.476610 5.979643 4.528461 0.000000 45 H 4.536334 7.172220 6.079185 1.773511 0.000000 46 H 3.531656 6.486487 6.126506 4.748077 4.368769 47 H 4.908235 6.930199 6.031277 4.909198 4.839345 48 H 3.534946 5.202304 4.624288 4.431585 4.737718 46 47 48 46 H 0.000000 47 H 1.774078 0.000000 48 H 1.771103 1.770677 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): 0.2372762 0.0718539 0.0647782 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 3123.9168077665 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 : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-22563.chk" B after Tr= 0.000034 -0.000001 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2375. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1629 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2375. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2214 1135. Error on total polarization charges = 0.00496 SCF Done: E(RM06L) = -1795.27804796 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000096 -0.000002499 -0.000000687 2 9 -0.000000891 -0.000000662 0.000000244 3 9 0.000000651 0.000003071 0.000000366 4 8 0.000000139 0.000000812 -0.000000306 5 7 -0.000000980 0.000000610 -0.000000048 6 7 -0.000001960 0.000001604 0.000001397 7 7 -0.000002159 0.000002286 0.000002004 8 7 0.000000302 -0.000000665 -0.000000418 9 7 0.000001479 -0.000000040 -0.000001085 10 6 -0.000001652 0.000001217 0.000001208 11 6 -0.000002745 0.000000929 0.000002340 12 6 -0.000001612 -0.000000877 0.000000676 13 6 -0.000000153 0.000001111 -0.000000118 14 6 0.000000081 -0.000001267 -0.000000200 15 6 0.000001529 -0.000000125 -0.000000469 16 6 0.000000816 -0.000001339 -0.000000653 17 6 0.000000264 -0.000002399 -0.000000993 18 6 0.000000702 -0.000001663 -0.000000718 19 6 0.000002095 -0.000000688 -0.000000505 20 6 0.000001071 -0.000001374 -0.000000587 21 6 0.000000747 -0.000001807 -0.000001322 22 6 0.000001326 -0.000001763 -0.000001126 23 6 0.000000815 -0.000000478 -0.000000949 24 6 0.000001300 0.000000002 -0.000000573 25 6 0.000000656 -0.000000198 -0.000000618 26 6 -0.000000299 0.000000613 0.000000620 27 6 0.000000299 0.000001682 0.000000295 28 6 -0.000000869 0.000002351 0.000001295 29 6 -0.000000165 0.000001753 0.000000459 30 6 -0.000000703 0.000000729 0.000000644 31 6 -0.000000941 0.000000496 0.000000827 32 1 -0.000001972 0.000002309 0.000001680 33 1 -0.000002158 0.000000862 0.000001272 34 1 0.000000456 0.000000377 0.000000120 35 1 -0.000000160 -0.000001065 -0.000000227 36 1 0.000000302 -0.000003164 -0.000000874 37 1 0.000000286 -0.000002552 -0.000000906 38 1 0.000000900 -0.000002155 -0.000000985 39 1 0.000001600 0.000000707 -0.000000629 40 1 0.000001189 0.000000271 -0.000000693 41 1 0.000000350 0.000002092 0.000000320 42 1 -0.000000611 0.000002208 0.000000922 43 1 -0.000001176 0.000000468 0.000000703 44 1 -0.000001447 -0.000000412 0.000000382 45 1 -0.000000889 -0.000000413 0.000000575 46 1 0.000001429 0.000000121 -0.000000874 47 1 0.000001418 -0.000001140 -0.000001176 48 1 0.000001243 0.000000065 -0.000000613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003164 RMS 0.000001204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000640 RMS 0.000000138 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 19 DE= -3.05D-11 DEPred=-4.82D-11 R= 6.32D-01 Trust test= 6.32D-01 RLast= 9.65D-05 DXMaxT set to 3.16D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00160 0.00231 0.00318 0.00401 0.00755 Eigenvalues --- 0.00939 0.01004 0.01231 0.01275 0.01618 Eigenvalues --- 0.01631 0.01805 0.01882 0.02042 0.02046 Eigenvalues --- 0.02122 0.02131 0.02151 0.02173 0.02174 Eigenvalues --- 0.02184 0.02209 0.02210 0.02215 0.02231 Eigenvalues --- 0.02237 0.02256 0.02257 0.02267 0.02305 Eigenvalues --- 0.02331 0.02427 0.02491 0.02557 0.03346 Eigenvalues --- 0.04513 0.04693 0.04840 0.05031 0.05528 Eigenvalues --- 0.05591 0.05674 0.05926 0.06544 0.06752 Eigenvalues --- 0.07616 0.08363 0.08865 0.09660 0.12679 Eigenvalues --- 0.15104 0.15657 0.15935 0.15972 0.15996 Eigenvalues --- 0.16000 0.16001 0.16003 0.16008 0.16018 Eigenvalues --- 0.16027 0.16078 0.16149 0.16411 0.16725 Eigenvalues --- 0.19199 0.19588 0.20504 0.22038 0.22340 Eigenvalues --- 0.22703 0.23026 0.23379 0.23450 0.24147 Eigenvalues --- 0.24435 0.24688 0.24879 0.24946 0.24997 Eigenvalues --- 0.25064 0.25286 0.25978 0.26096 0.26247 Eigenvalues --- 0.28802 0.29458 0.29901 0.29955 0.31427 Eigenvalues --- 0.33466 0.33940 0.34205 0.34498 0.34531 Eigenvalues --- 0.34595 0.34823 0.34957 0.35291 0.35390 Eigenvalues --- 0.35422 0.35460 0.35495 0.35514 0.35582 Eigenvalues --- 0.35754 0.36012 0.36368 0.37095 0.38152 Eigenvalues --- 0.39311 0.39889 0.41516 0.42179 0.42311 Eigenvalues --- 0.43098 0.43694 0.45195 0.45372 0.46424 Eigenvalues --- 0.46683 0.46898 0.47093 0.47317 0.47624 Eigenvalues --- 0.47980 0.49451 0.49839 0.50182 0.51131 Eigenvalues --- 0.52423 0.53384 0.53848 0.55445 0.58785 Eigenvalues --- 0.63618 0.69436 1.22900 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.73917930D-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= 1.60371305D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001457 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 3.29798 0.00000 0.00000 0.00000 0.00000 3.29798 R2 3.23768 -0.00000 0.00000 -0.00000 -0.00000 3.23768 R3 2.57114 -0.00000 0.00000 -0.00000 -0.00000 2.57114 R4 2.54161 0.00000 0.00000 0.00000 0.00000 2.54162 R5 2.65914 0.00000 0.00000 0.00000 0.00000 2.65914 R6 1.83839 0.00000 0.00000 0.00000 0.00000 1.83839 R7 2.56787 0.00000 0.00000 -0.00000 -0.00000 2.56787 R8 2.55266 -0.00000 0.00000 -0.00000 -0.00000 2.55266 R9 2.73057 0.00000 0.00000 0.00000 0.00000 2.73057 R10 2.50544 0.00000 0.00000 0.00000 0.00000 2.50544 R11 2.56839 -0.00000 0.00000 0.00000 0.00000 2.56839 R12 2.49712 0.00000 0.00000 0.00000 0.00000 2.49712 R13 2.46813 -0.00000 0.00000 -0.00000 -0.00000 2.46813 R14 2.60553 -0.00000 0.00000 -0.00000 -0.00000 2.60553 R15 2.20866 -0.00000 0.00000 -0.00000 -0.00000 2.20866 R16 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04520 0.00000 0.00000 -0.00000 -0.00000 2.04520 R18 2.92918 -0.00000 0.00000 -0.00000 -0.00000 2.92918 R19 2.06507 0.00000 0.00000 0.00000 0.00000 2.06507 R20 2.06461 0.00000 0.00000 -0.00000 -0.00000 2.06461 R21 2.95405 0.00000 0.00000 0.00000 0.00000 2.95405 R22 2.87267 -0.00000 0.00000 -0.00000 -0.00000 2.87267 R23 2.88869 -0.00000 0.00000 -0.00000 -0.00000 2.88869 R24 2.83459 -0.00000 0.00000 -0.00000 -0.00000 2.83458 R25 2.06816 0.00000 0.00000 0.00000 0.00000 2.06816 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59863 0.00000 0.00000 0.00000 0.00000 2.59863 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76622 -0.00000 0.00000 -0.00000 -0.00000 2.76622 R32 2.69228 0.00000 0.00000 0.00000 0.00000 2.69228 R33 2.65266 -0.00000 0.00000 -0.00000 -0.00000 2.65266 R34 2.65124 -0.00000 0.00000 -0.00000 -0.00000 2.65124 R35 2.61437 0.00000 0.00000 0.00000 0.00000 2.61438 R36 2.05200 0.00000 0.00000 0.00000 0.00000 2.05200 R37 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R38 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R39 2.65065 -0.00000 0.00000 -0.00000 -0.00000 2.65065 R40 2.61734 0.00000 0.00000 0.00000 0.00000 2.61734 R41 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 R42 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R43 2.63753 0.00000 0.00000 0.00000 0.00000 2.63753 R44 2.63832 0.00000 0.00000 -0.00000 -0.00000 2.63832 R45 2.62073 -0.00000 0.00000 -0.00000 -0.00000 2.62073 R46 2.04576 -0.00000 0.00000 0.00000 0.00000 2.04576 R47 2.62103 -0.00000 0.00000 -0.00000 -0.00000 2.62103 R48 2.62828 0.00000 0.00000 -0.00000 -0.00000 2.62828 R49 2.04806 -0.00000 0.00000 -0.00000 -0.00000 2.04806 R50 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R51 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 A1 1.55895 -0.00000 0.00000 -0.00000 -0.00000 1.55895 A2 1.86166 0.00000 0.00000 0.00000 0.00000 1.86166 A3 1.91421 -0.00000 0.00000 0.00000 0.00000 1.91421 A4 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A5 2.26357 -0.00000 0.00000 -0.00000 -0.00000 2.26357 A6 1.77476 0.00000 0.00000 -0.00000 -0.00000 1.77476 A7 1.77919 -0.00000 0.00000 -0.00000 -0.00000 1.77919 A8 1.95605 0.00000 0.00000 0.00000 0.00000 1.95605 A9 2.02392 -0.00000 0.00000 0.00000 0.00000 2.02392 A10 2.11371 0.00000 0.00000 0.00000 0.00000 2.11371 A11 2.14552 -0.00000 0.00000 -0.00000 -0.00000 2.14552 A12 1.93262 0.00000 0.00000 0.00000 0.00000 1.93262 A13 2.14065 -0.00000 0.00000 -0.00000 -0.00000 2.14065 A14 2.20986 -0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95746 0.00000 0.00000 0.00000 0.00000 1.95747 A16 1.90353 -0.00000 0.00000 -0.00000 -0.00000 1.90353 A17 1.86020 -0.00000 0.00000 -0.00000 -0.00000 1.86020 A18 1.93026 -0.00000 0.00000 -0.00000 -0.00000 1.93026 A19 1.91651 0.00000 0.00000 0.00000 0.00000 1.91651 A20 1.89361 0.00000 0.00000 0.00000 0.00000 1.89361 A21 1.91680 0.00000 0.00000 0.00000 0.00000 1.91680 A22 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A23 1.86324 -0.00000 0.00000 -0.00000 -0.00000 1.86324 A24 1.91263 0.00000 0.00000 0.00000 0.00000 1.91263 A25 1.91130 -0.00000 0.00000 -0.00000 -0.00000 1.91130 A26 1.93176 0.00000 0.00000 0.00000 0.00000 1.93176 A27 1.93599 -0.00000 0.00000 -0.00000 -0.00000 1.93599 A28 1.93105 0.00000 0.00000 -0.00000 -0.00000 1.93105 A29 1.88266 0.00000 0.00000 0.00000 0.00000 1.88266 A30 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A31 1.90474 0.00000 0.00000 -0.00000 -0.00000 1.90474 A32 1.88520 -0.00000 0.00000 -0.00000 -0.00000 1.88520 A33 1.92245 0.00000 0.00000 0.00000 0.00000 1.92245 A34 1.93537 0.00000 0.00000 0.00000 0.00000 1.93537 A35 1.93135 -0.00000 0.00000 -0.00000 -0.00000 1.93135 A36 1.89506 -0.00000 0.00000 -0.00000 -0.00000 1.89506 A37 1.88962 -0.00000 0.00000 0.00000 0.00000 1.88962 A38 1.88880 -0.00000 0.00000 -0.00000 -0.00000 1.88880 A39 1.98608 0.00000 0.00000 0.00000 0.00000 1.98608 A40 2.13230 -0.00000 0.00000 -0.00000 -0.00000 2.13230 A41 2.16478 0.00000 0.00000 0.00000 0.00000 2.16478 A42 1.93259 -0.00000 0.00000 0.00000 0.00000 1.93259 A43 2.10394 0.00000 0.00000 -0.00000 -0.00000 2.10394 A44 2.24650 -0.00000 0.00000 -0.00000 -0.00000 2.24650 A45 1.99108 -0.00000 0.00000 -0.00000 -0.00000 1.99108 A46 2.08877 -0.00000 0.00000 0.00000 0.00000 2.08877 A47 2.20329 0.00000 0.00000 0.00000 0.00000 2.20329 A48 2.11593 -0.00000 0.00000 0.00000 0.00000 2.11593 A49 2.09741 -0.00000 0.00000 0.00000 0.00000 2.09741 A50 2.06984 0.00000 0.00000 -0.00000 -0.00000 2.06984 A51 2.11182 -0.00000 0.00000 -0.00000 -0.00000 2.11182 A52 2.09534 -0.00000 0.00000 -0.00000 -0.00000 2.09534 A53 2.07597 0.00000 0.00000 0.00000 0.00000 2.07597 A54 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A55 2.10185 0.00000 0.00000 0.00000 0.00000 2.10185 A56 2.08802 -0.00000 0.00000 -0.00000 -0.00000 2.08802 A57 2.09662 0.00000 0.00000 0.00000 0.00000 2.09662 A58 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A59 2.08667 -0.00000 0.00000 -0.00000 -0.00000 2.08667 A60 2.09454 0.00000 0.00000 0.00000 0.00000 2.09454 A61 2.08808 -0.00000 0.00000 -0.00000 -0.00000 2.08808 A62 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A63 2.11017 -0.00000 0.00000 0.00000 0.00000 2.11017 A64 2.07930 -0.00000 0.00000 -0.00000 -0.00000 2.07930 A65 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A66 2.10329 -0.00000 0.00000 -0.00000 -0.00000 2.10329 A67 2.13641 0.00000 0.00000 0.00000 0.00000 2.13641 A68 2.04283 0.00000 0.00000 0.00000 0.00000 2.04284 A69 2.09352 -0.00000 0.00000 -0.00000 -0.00000 2.09352 A70 2.08774 0.00000 0.00000 0.00000 0.00000 2.08774 A71 2.10188 0.00000 0.00000 -0.00000 -0.00000 2.10188 A72 2.07149 -0.00000 0.00000 -0.00000 -0.00000 2.07149 A73 2.07487 -0.00000 0.00000 -0.00000 -0.00000 2.07487 A74 2.13683 0.00000 0.00000 0.00000 0.00000 2.13683 A75 2.06340 -0.00000 0.00000 -0.00000 -0.00000 2.06340 A76 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A77 2.12135 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.12684 D122 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D123 -0.01266 0.00000 0.00000 -0.00000 -0.00000 -0.01266 D124 -3.13926 -0.00000 0.00000 -0.00000 -0.00000 -3.13926 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.166714D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.939815 8.026652 6.699294 2 9 0 -2.031145 10.798007 2.879479 3 9 0 2.339225 9.531533 -0.080907 4 8 0 1.112794 8.395457 4.405359 5 7 0 1.139362 11.166632 5.049082 6 7 0 2.191801 10.892245 5.863681 7 7 0 2.720450 12.545321 4.390366 8 7 0 -0.473037 7.344739 6.497174 9 7 0 3.686989 4.179671 12.063183 10 6 0 3.102589 11.749352 5.423638 11 6 0 1.479755 12.142490 4.179301 12 6 0 -0.070631 10.380661 5.126950 13 6 0 -0.040785 9.164871 4.165886 14 6 0 -1.326523 8.300514 4.374252 15 6 0 -1.317405 7.078318 3.456176 16 6 0 -1.448526 7.870900 5.806222 17 6 0 -2.169817 7.337046 8.065663 18 6 0 -0.857200 7.037962 7.785335 19 6 0 2.914977 4.669686 11.335233 20 6 0 0.108893 6.436352 8.705937 21 6 0 -0.193330 6.260243 10.065383 22 6 0 0.719787 5.682338 10.929227 23 6 0 1.971651 5.265422 10.449238 24 6 0 2.286427 5.440999 9.093673 25 6 0 1.363909 6.019294 8.237596 26 6 0 0.049695 9.655051 2.729783 27 6 0 1.163330 9.349897 1.945730 28 6 0 1.254510 9.840521 0.651794 29 6 0 0.270117 10.638349 0.087715 30 6 0 -0.845347 10.949973 0.857792 31 6 0 -0.934162 10.458127 2.149878 32 1 0 4.083101 11.803779 5.876062 33 1 0 0.795962 12.522800 3.431563 34 1 0 1.005842 7.999427 5.287474 35 1 0 -2.193030 8.923973 4.132945 36 1 0 -2.718649 7.176193 8.982330 37 1 0 -1.151417 6.589156 10.456537 38 1 0 0.477404 5.552835 11.978690 39 1 0 3.253777 5.120337 8.721622 40 1 0 1.605900 6.149366 7.188403 41 1 0 1.956455 8.738942 2.357608 42 1 0 0.379182 11.004486 -0.926506 43 1 0 -1.645885 11.570375 0.471083 44 1 0 -0.927768 11.022372 4.908535 45 1 0 -0.151399 10.034143 6.159934 46 1 0 -0.427602 6.473155 3.644134 47 1 0 -2.201502 6.458728 3.623638 48 1 0 -1.308268 7.384319 2.406794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.805942 0.000000 3 F 8.723764 5.428441 0.000000 4 O 4.671381 4.240861 4.787628 0.000000 5 N 5.405771 3.859427 5.516340 2.845082 0.000000 6 N 5.936612 5.171810 6.100115 3.086245 1.358856 7 N 7.601850 5.283327 5.405601 4.450410 2.198757 8 N 2.567266 5.238366 7.480778 2.827465 4.393593 9 N 9.353347 12.682265 13.339333 9.112716 10.222800 10 C 7.210856 5.808014 5.983432 4.030482 2.081854 11 C 6.543935 3.977888 5.070025 3.771739 1.350809 12 C 4.030613 3.011465 5.800879 2.421202 1.444955 13 C 4.014732 2.878109 4.882023 1.407156 2.485926 14 C 2.843156 2.994713 5.899284 2.441362 3.840653 15 C 3.748248 3.831199 5.648023 2.922614 5.028654 16 C 1.745216 4.180099 7.194654 2.966131 4.258200 17 C 1.713306 6.236505 9.566287 5.029274 5.892042 18 C 2.548388 6.291543 8.849452 4.141004 5.340343 19 C 8.187780 11.555095 12.421646 8.071703 9.212970 20 C 3.981242 7.586264 9.579308 4.831240 6.067124 21 C 4.689769 8.695176 10.957298 6.188778 7.142269 22 C 6.064720 9.926537 11.775480 7.076463 8.051685 23 C 6.768232 10.194759 11.367443 6.860264 8.042305 24 C 6.303353 9.271201 10.045306 5.664497 7.103333 25 C 4.991783 7.941782 9.082101 4.516110 6.059054 26 C 5.229328 2.378792 3.627284 2.350385 2.975129 27 C 6.417410 3.629542 2.350102 2.638803 3.596094 28 C 7.579891 4.083490 1.344965 4.024617 4.594341 29 C 7.799847 3.621497 2.352591 4.937886 5.064566 30 C 6.859720 2.348708 3.610351 4.790105 4.642512 31 C 5.534610 1.360591 4.068175 3.678564 3.634125 32 H 8.016592 6.882957 6.609817 4.754193 3.123373 33 H 6.696973 3.357416 4.864852 4.252484 2.138570 34 H 4.190726 4.780563 5.739754 0.972834 3.178970 35 H 2.819401 2.260395 6.218280 3.358871 4.119910 36 H 2.446313 7.129866 10.642931 6.092226 6.802815 37 H 4.402458 8.712069 11.483896 6.708660 7.445906 38 H 6.757898 10.798162 12.834730 8.114158 8.942727 39 H 7.134217 9.710662 9.888355 5.825834 7.383494 40 H 4.942364 7.307858 8.051067 3.610182 5.474241 41 H 6.582633 4.518080 2.592502 2.241212 3.715555 42 H 8.833802 4.509748 2.593530 5.981137 6.025928 43 H 7.281679 2.558388 4.510286 5.759249 5.373889 44 H 4.028584 2.320528 6.147388 3.364188 2.076918 45 H 3.477959 3.857243 6.738243 2.713302 2.045137 46 H 4.249538 4.675510 5.557422 2.578280 5.143732 47 H 3.530319 4.405920 6.616947 3.917470 5.946228 48 H 4.636820 3.521256 4.909520 3.298212 5.222879 6 7 8 9 10 6 N 0.000000 7 N 2.276573 0.000000 8 N 4.481905 6.456241 0.000000 9 N 9.258945 11.392560 7.635700 0.000000 10 C 1.325822 1.359135 5.773924 10.085889 0.000000 11 C 2.215233 1.321418 5.674887 11.420769 2.082432 12 C 2.433740 3.608108 3.355036 10.034107 3.468525 13 C 3.294051 4.370612 2.989084 10.055636 4.259376 14 C 4.616717 5.864864 2.479666 10.061625 5.710755 15 C 5.714600 6.860401 3.167271 10.369507 6.725014 16 C 4.731153 6.421465 1.306078 8.896529 5.991778 17 C 6.042507 8.034218 2.310689 7.762175 7.365257 18 C 5.276805 7.392997 1.378787 6.864361 6.592021 19 C 8.317518 10.502126 6.483931 1.168772 9.225174 20 C 5.680837 7.922366 2.458138 5.400600 6.925581 21 C 6.693176 8.955342 3.739851 4.834962 7.908173 22 C 7.414156 9.688132 4.881547 3.513993 8.532169 23 C 7.262020 9.500924 5.091057 2.593464 8.281125 24 C 6.337025 8.531170 4.240362 3.517174 7.343745 25 C 5.483296 7.696130 2.856614 4.839011 6.616263 26 C 3.992566 4.271314 4.450171 11.415868 4.578549 27 C 4.334390 4.314117 5.235837 11.638855 4.649081 28 C 5.398927 4.841678 6.586487 12.968499 5.461642 29 C 6.092546 5.305985 7.244398 14.028591 6.142418 30 C 5.855470 5.266794 6.703653 13.854236 6.088691 31 C 4.873648 4.767846 5.367011 12.611410 5.355384 32 H 2.099539 2.148022 6.405248 9.826718 1.081228 33 H 3.243806 2.150224 6.149849 12.347903 3.144378 34 H 3.179137 4.940632 2.019671 8.227351 4.298468 35 H 5.108453 6.109232 3.322941 10.953160 6.139400 36 H 6.902720 8.916135 3.353682 7.713819 8.213701 37 H 7.126570 9.341610 4.087500 5.638892 8.369842 38 H 8.297096 10.559772 5.844765 3.492013 9.394527 39 H 6.527675 8.612467 4.877014 3.498365 7.405632 40 H 4.959140 7.069616 2.495735 5.654565 6.059234 41 H 4.121243 4.382272 4.998224 10.861854 4.447103 42 H 7.028857 6.010393 8.320520 15.041665 6.949539 43 H 6.653406 5.947788 7.452875 14.745807 6.863516 44 H 3.265111 3.987151 4.031815 10.922798 4.127664 45 H 2.512905 4.205342 2.729483 9.157315 3.751334 46 H 5.596072 6.880283 2.983548 9.647295 6.592961 47 H 6.631364 7.865119 3.468403 10.540130 7.704810 48 H 6.042028 6.841131 4.174972 11.334381 6.900038 11 12 13 14 15 11 C 0.000000 12 C 2.530964 0.000000 13 C 3.343417 1.550057 0.000000 14 C 4.761720 2.543782 1.563218 0.000000 15 C 5.830339 3.905303 2.546988 1.528630 0.000000 16 C 5.428460 2.942601 2.519285 1.499998 2.483565 17 C 7.177429 4.722945 4.804371 3.907165 4.694776 18 C 6.672410 4.342734 4.276761 3.667396 4.353738 19 C 10.445575 8.948289 8.963411 8.923480 9.262511 20 C 7.411458 5.329066 5.298988 4.929403 5.477813 21 C 8.487992 6.432808 6.577552 6.151082 6.753844 22 C 9.374040 7.507691 7.645213 7.349145 7.870540 23 C 9.319235 7.659199 7.663948 7.549516 7.937720 24 C 8.349356 6.759502 6.600471 6.595693 6.888381 25 C 7.346884 5.545768 5.333539 5.231426 5.583275 26 C 3.214580 2.507467 1.520150 2.536340 3.006021 27 C 3.589922 3.564448 2.532434 3.632944 3.687216 28 C 4.218187 4.698379 3.805672 4.784354 4.702028 29 C 4.524018 5.057311 4.347330 5.137035 5.151754 30 C 4.226183 4.376072 3.844139 4.429069 4.686593 31 C 3.575281 3.100749 2.556350 3.123633 3.643679 32 H 3.125882 4.454203 5.186037 6.617577 7.573064 33 H 1.082276 2.866022 3.537663 4.818848 5.840317 34 H 4.314814 2.618175 1.926564 2.522807 3.098318 35 H 4.883682 2.759450 2.165935 1.094425 2.152017 36 H 8.084540 5.669618 5.858662 4.943329 5.701880 37 H 8.784433 6.629336 6.887677 6.320886 7.019393 38 H 10.259568 8.399678 8.622948 8.284406 8.842041 39 H 8.549296 7.186401 6.925830 7.070523 7.242535 40 H 6.707320 4.996419 4.576074 4.598477 4.830961 41 H 3.889723 3.804414 2.727683 3.877759 3.831799 42 H 5.345613 6.102115 5.430747 6.190228 6.123814 43 H 4.883424 5.057069 4.691947 5.101834 5.403448 44 H 2.753655 1.092786 2.188281 2.802315 4.220986 45 H 3.320948 1.092545 2.178094 2.752280 4.172143 46 H 6.005479 4.194612 2.768969 2.163417 1.092384 47 H 6.794525 4.709789 3.505131 2.172829 1.092503 48 H 5.792672 4.231909 2.805581 2.170400 1.093125 16 17 18 19 20 16 C 0.000000 17 C 2.431118 0.000000 18 C 2.227182 1.375136 0.000000 19 C 7.736788 6.607573 5.695597 0.000000 20 C 3.590519 2.532532 1.463823 4.231833 0.000000 21 C 4.723366 3.010795 2.498837 3.715368 1.403726 22 C 5.978006 4.391795 3.769437 2.451359 2.425850 23 C 6.328010 5.208148 4.270910 1.424694 2.807141 24 C 5.537294 4.950748 3.760908 2.452466 2.425432 25 C 4.153289 3.775348 2.485065 3.717877 1.402977 26 C 3.859059 6.226636 5.764566 10.349757 6.788073 27 C 4.890053 7.253621 6.597619 10.636513 7.436462 28 C 6.144423 8.541596 7.949910 11.984596 8.818731 29 C 6.581324 8.972154 8.572455 13.004879 9.589396 30 C 5.859307 8.170733 7.955805 12.781190 9.103666 31 C 4.508566 6.801802 6.592560 11.519231 7.761736 32 H 6.787585 7.990310 7.124950 9.058827 7.253398 33 H 5.684795 7.560607 7.195257 11.341500 8.083064 34 H 2.511880 4.271053 3.261081 7.162915 3.864402 35 H 2.112607 4.240891 4.322203 9.801207 5.692044 36 H 3.490486 1.080448 2.217407 6.599733 2.935771 37 H 4.832863 2.704210 2.724574 4.581706 2.162482 38 H 6.868915 5.050046 4.644458 2.671283 3.409885 39 H 6.178738 5.895715 4.631852 2.673731 3.409170 40 H 3.768769 4.054160 2.685665 4.593401 2.150884 41 H 4.923447 7.181457 6.345882 9.903300 7.001191 42 H 7.647843 10.040250 9.651846 14.032469 10.664185 43 H 6.495289 8.710524 8.640780 13.654696 9.861554 44 H 3.317951 5.009169 4.914924 9.819661 6.043716 45 H 2.547012 3.870420 3.480975 8.060011 4.415199 46 H 2.769585 4.830273 4.201560 8.577781 5.090287 47 H 2.706452 4.528138 4.411620 9.425907 5.582848 48 H 3.436939 5.724273 5.408524 10.243146 6.525809 21 22 23 24 25 21 C 0.000000 22 C 1.383468 0.000000 23 C 2.413329 1.404055 0.000000 24 C 2.786499 2.425255 1.402664 0.000000 25 C 2.413267 2.788065 2.414339 1.385039 0.000000 26 C 8.086706 9.135773 9.085854 7.953634 6.729182 27 C 8.792909 9.713441 9.468155 8.223984 7.121848 28 C 10.174984 11.099641 10.836777 9.575279 8.494594 29 C 10.905799 11.929066 11.795114 10.591753 9.431469 30 C 10.353668 11.473074 11.499802 10.391657 9.146252 31 C 8.990345 10.130187 10.212116 9.152052 7.876845 32 H 8.158987 8.620812 8.253621 7.352960 6.814038 33 H 9.176377 10.149517 10.163638 9.188736 8.106547 34 H 5.224097 6.105743 5.920420 4.761575 3.571044 35 H 6.803535 8.073547 8.403876 7.536940 6.159313 36 H 2.896413 4.224317 5.272739 5.298498 4.308170 37 H 1.085871 2.132407 3.392031 3.872264 3.402250 38 H 2.147337 1.084848 2.157453 3.407109 3.872888 39 H 3.871386 3.407414 2.156283 1.084902 2.148024 40 H 3.395076 3.872606 3.398261 2.143584 1.084567 41 H 8.377071 9.183944 8.805682 7.507322 6.505525 42 H 11.985709 12.999987 12.840574 11.618690 10.478673 43 H 11.061556 12.232668 12.345144 11.286336 10.009600 44 H 7.057645 8.214568 8.499911 7.681025 6.431579 45 H 5.431079 6.514854 6.756195 5.970493 4.767793 46 H 6.429047 7.417173 7.316042 6.174850 4.951302 47 H 6.750425 7.906222 8.088758 7.148326 5.847553 48 H 7.820526 8.924215 8.940274 7.836624 6.557597 26 27 28 29 30 26 C 0.000000 27 C 1.395723 0.000000 28 C 2.409153 1.386830 0.000000 29 C 2.827717 2.431082 1.386991 0.000000 30 C 2.445869 2.789021 2.383846 1.390823 0.000000 31 C 1.396136 2.381034 2.723230 2.394845 1.385383 32 H 5.548375 5.476688 6.256860 7.028659 7.085311 33 H 3.045224 3.522779 3.889988 3.874143 3.433945 34 H 3.193289 3.607745 4.994096 5.877304 5.635132 35 H 2.744659 4.028706 4.984376 5.036870 4.080141 36 H 7.273431 8.325172 9.606376 10.001671 9.151983 37 H 8.399113 9.241946 10.606264 11.221817 10.547336 38 H 10.126865 10.749347 12.136174 12.934477 12.431941 39 H 8.168960 8.256624 9.560299 10.672161 10.612601 40 H 5.881402 6.158318 7.515009 8.506177 8.314510 41 H 2.147907 1.082570 2.148489 3.406449 3.871460 42 H 3.911264 3.406214 2.147567 1.083787 2.164754 43 H 3.412504 3.872570 3.381915 2.164881 1.084114 44 H 2.751719 3.993504 4.927368 4.982239 4.052228 45 H 3.456889 4.467238 5.688029 6.116746 5.425221 46 H 3.344894 3.700173 4.808612 5.521211 5.289624 47 H 4.010405 4.743029 5.675597 6.006736 5.446131 48 H 2.665448 3.191374 3.959897 4.296293 3.915047 31 32 33 34 35 31 C 0.000000 32 H 6.392822 0.000000 33 H 2.983106 4.159069 0.000000 34 H 4.433209 4.928393 4.893809 0.000000 35 H 2.805518 7.121907 4.730493 3.524274 0.000000 36 H 7.787033 8.793592 8.470520 5.310509 5.181462 37 H 9.166064 8.693285 9.399503 5.775970 6.820861 38 H 11.075196 9.450789 11.033371 7.144048 8.947151 39 H 9.445563 7.311182 9.424544 5.013555 8.074114 40 H 7.099583 6.311192 7.442480 2.719618 5.609469 41 H 3.369632 5.127901 4.100939 3.167754 4.517110 42 H 3.389324 7.786708 4.633761 6.930847 6.045068 43 H 2.135883 7.879694 3.954007 6.555987 4.551048 44 H 2.815778 5.162898 2.721025 3.608412 2.570156 45 H 4.107680 4.598172 3.812468 2.498092 3.083735 46 H 4.285955 7.330995 6.175799 2.661735 3.059769 47 H 4.446720 8.552148 6.767175 3.927997 2.517320 48 H 3.107131 7.786804 5.646408 3.745902 2.476477 36 37 38 39 40 36 H 0.000000 37 H 2.230273 0.000000 38 H 4.672069 2.458449 0.000000 39 H 6.321739 4.957125 4.301604 0.000000 40 H 4.793149 4.298478 4.957439 2.474905 0.000000 41 H 8.257465 8.937175 10.242270 7.434918 5.492301 42 H 11.065144 12.304939 14.009790 11.660740 9.535658 43 H 9.638516 11.169885 13.158426 11.562053 9.224090 44 H 5.881849 7.105191 9.048615 8.176733 5.946718 45 H 4.767030 5.597211 7.371258 6.504072 4.386039 46 H 5.851452 6.851729 8.433910 6.415882 4.099001 47 H 5.431185 6.914347 8.820662 7.585565 5.224899 48 H 6.728311 8.090442 9.907783 8.112639 5.734219 41 42 43 44 45 41 H 0.000000 42 H 4.290208 0.000000 43 H 4.955083 2.524754 0.000000 44 H 4.476608 5.979644 4.528464 0.000000 45 H 4.536328 7.172218 6.079188 1.773512 0.000000 46 H 3.531667 6.486494 6.126510 4.748078 4.368772 47 H 4.908240 6.930199 6.031273 4.909196 4.839351 48 H 3.534946 5.202306 4.624287 4.431582 4.737718 46 47 48 46 H 0.000000 47 H 1.774078 0.000000 48 H 1.771102 1.770677 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): 0.2372761 0.0718540 0.0647782 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 3123.9168335239 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 : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-22563.chk" B after Tr= 0.000016 -0.000006 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1096. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 3487 3346. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3447. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2194 1108. Error on total polarization charges = 0.00496 SCF Done: E(RM06L) = -1795.27804796 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000087 -0.000002518 -0.000000701 2 9 -0.000000960 -0.000000665 0.000000367 3 9 0.000000436 0.000003118 0.000000505 4 8 0.000000335 0.000000745 0.000000006 5 7 -0.000001816 0.000000919 0.000000880 6 7 -0.000001133 0.000000506 0.000000334 7 7 -0.000001905 0.000001372 0.000001680 8 7 0.000000268 -0.000000895 -0.000000381 9 7 0.000001566 -0.000000089 -0.000001048 10 6 -0.000002126 0.000002558 0.000002177 11 6 -0.000002484 0.000000919 0.000001766 12 6 -0.000001369 -0.000000424 0.000000674 13 6 -0.000000087 0.000000694 0.000000122 14 6 0.000000321 -0.000000872 -0.000000240 15 6 0.000001283 -0.000000261 -0.000000605 16 6 0.000000559 -0.000001273 -0.000000558 17 6 0.000000394 -0.000002503 -0.000000825 18 6 0.000000634 -0.000001538 -0.000000678 19 6 0.000001807 -0.000000523 -0.000000695 20 6 0.000000861 -0.000001280 -0.000000686 21 6 0.000000748 -0.000001873 -0.000001016 22 6 0.000001000 -0.000001635 -0.000001060 23 6 0.000001094 -0.000000598 -0.000000926 24 6 0.000001246 0.000000047 -0.000000746 25 6 0.000001016 -0.000000325 -0.000000654 26 6 -0.000000239 0.000000766 0.000000396 27 6 0.000000222 0.000001654 0.000000360 28 6 -0.000000463 0.000002294 0.000000895 29 6 -0.000000307 0.000001782 0.000000549 30 6 -0.000000777 0.000000780 0.000000711 31 6 -0.000000831 0.000000494 0.000000550 32 1 -0.000002122 0.000002260 0.000001702 33 1 -0.000002243 0.000000979 0.000001260 34 1 0.000000357 0.000000520 -0.000000043 35 1 -0.000000131 -0.000001082 -0.000000276 36 1 0.000000321 -0.000003161 -0.000000907 37 1 0.000000384 -0.000002592 -0.000000886 38 1 0.000000853 -0.000002148 -0.000000940 39 1 0.000001659 0.000000703 -0.000000682 40 1 0.000001226 0.000000221 -0.000000618 41 1 0.000000310 0.000002126 0.000000312 42 1 -0.000000581 0.000002208 0.000000876 43 1 -0.000001174 0.000000465 0.000000719 44 1 -0.000001534 -0.000000509 0.000000480 45 1 -0.000001018 -0.000000502 0.000000515 46 1 0.000001528 0.000000153 -0.000000847 47 1 0.000001539 -0.000001014 -0.000001130 48 1 0.000001247 0.000000001 -0.000000687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003161 RMS 0.000001184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000482 RMS 0.000000093 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 20 DE= -8.64D-12 DEPred=-2.17D-11 R= 3.99D-01 Trust test= 3.99D-01 RLast= 6.97D-05 DXMaxT set to 3.16D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00161 0.00225 0.00320 0.00395 0.00752 Eigenvalues --- 0.00904 0.00969 0.01234 0.01287 0.01619 Eigenvalues --- 0.01632 0.01805 0.01882 0.02043 0.02046 Eigenvalues --- 0.02122 0.02131 0.02150 0.02173 0.02174 Eigenvalues --- 0.02183 0.02209 0.02210 0.02215 0.02231 Eigenvalues --- 0.02237 0.02256 0.02258 0.02269 0.02316 Eigenvalues --- 0.02330 0.02432 0.02496 0.02733 0.03349 Eigenvalues --- 0.04504 0.04699 0.04849 0.05034 0.05494 Eigenvalues --- 0.05571 0.05660 0.05925 0.06553 0.06754 Eigenvalues --- 0.07612 0.08345 0.08881 0.09610 0.12672 Eigenvalues --- 0.15182 0.15662 0.15939 0.15975 0.15997 Eigenvalues --- 0.16000 0.16001 0.16004 0.16008 0.16018 Eigenvalues --- 0.16029 0.16053 0.16149 0.16423 0.16700 Eigenvalues --- 0.19208 0.19587 0.20486 0.22037 0.22308 Eigenvalues --- 0.22666 0.23015 0.23379 0.23449 0.24098 Eigenvalues --- 0.24462 0.24705 0.24881 0.24940 0.24996 Eigenvalues --- 0.25052 0.25285 0.26032 0.26090 0.26397 Eigenvalues --- 0.28721 0.29422 0.29916 0.29956 0.31351 Eigenvalues --- 0.33481 0.34003 0.34207 0.34503 0.34534 Eigenvalues --- 0.34600 0.34789 0.34959 0.35291 0.35390 Eigenvalues --- 0.35416 0.35460 0.35488 0.35514 0.35597 Eigenvalues --- 0.35753 0.36019 0.36382 0.37175 0.38209 Eigenvalues --- 0.39289 0.39962 0.41520 0.42139 0.42283 Eigenvalues --- 0.43094 0.43749 0.45197 0.45407 0.46431 Eigenvalues --- 0.46537 0.46711 0.46962 0.47174 0.47573 Eigenvalues --- 0.47939 0.49462 0.49706 0.49877 0.51202 Eigenvalues --- 0.52353 0.53199 0.53705 0.55425 0.58777 Eigenvalues --- 0.63821 0.70091 1.22995 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.34407393D-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= 1.61029955D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001589 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 3.29798 0.00000 0.00000 -0.00000 -0.00000 3.29798 R2 3.23768 0.00000 0.00000 0.00000 0.00000 3.23768 R3 2.57114 -0.00000 0.00000 -0.00000 -0.00000 2.57114 R4 2.54162 0.00000 0.00000 0.00000 0.00000 2.54162 R5 2.65914 0.00000 0.00000 0.00000 0.00000 2.65914 R6 1.83839 0.00000 0.00000 0.00000 0.00000 1.83839 R7 2.56787 0.00000 0.00000 -0.00000 -0.00000 2.56787 R8 2.55266 -0.00000 0.00000 -0.00000 -0.00000 2.55266 R9 2.73057 0.00000 0.00000 0.00000 0.00000 2.73057 R10 2.50544 0.00000 0.00000 0.00000 0.00000 2.50544 R11 2.56839 -0.00000 0.00000 -0.00000 -0.00000 2.56839 R12 2.49712 0.00000 0.00000 0.00000 0.00000 2.49712 R13 2.46813 -0.00000 0.00000 0.00000 0.00000 2.46813 R14 2.60553 -0.00000 0.00000 -0.00000 -0.00000 2.60553 R15 2.20866 -0.00000 0.00000 -0.00000 -0.00000 2.20866 R16 2.04322 0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04520 0.00000 0.00000 0.00000 0.00000 2.04520 R18 2.92918 -0.00000 0.00000 -0.00000 -0.00000 2.92918 R19 2.06507 0.00000 0.00000 0.00000 0.00000 2.06507 R20 2.06461 0.00000 0.00000 0.00000 0.00000 2.06461 R21 2.95405 0.00000 0.00000 0.00000 0.00000 2.95405 R22 2.87267 -0.00000 0.00000 -0.00000 -0.00000 2.87267 R23 2.88869 -0.00000 0.00000 -0.00000 -0.00000 2.88869 R24 2.83458 0.00000 0.00000 -0.00000 -0.00000 2.83458 R25 2.06816 0.00000 0.00000 0.00000 0.00000 2.06816 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R28 2.06571 0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59863 -0.00000 0.00000 -0.00000 -0.00000 2.59863 R30 2.04175 0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76622 -0.00000 0.00000 -0.00000 -0.00000 2.76622 R32 2.69228 0.00000 0.00000 0.00000 0.00000 2.69228 R33 2.65266 -0.00000 0.00000 -0.00000 -0.00000 2.65266 R34 2.65124 -0.00000 0.00000 -0.00000 -0.00000 2.65124 R35 2.61438 0.00000 0.00000 0.00000 0.00000 2.61438 R36 2.05200 0.00000 0.00000 0.00000 0.00000 2.05200 R37 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R38 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R39 2.65065 -0.00000 0.00000 0.00000 0.00000 2.65065 R40 2.61734 -0.00000 0.00000 0.00000 0.00000 2.61734 R41 2.05017 0.00000 0.00000 -0.00000 -0.00000 2.05017 R42 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R43 2.63753 0.00000 0.00000 0.00000 0.00000 2.63753 R44 2.63832 0.00000 0.00000 -0.00000 -0.00000 2.63832 R45 2.62073 -0.00000 0.00000 -0.00000 -0.00000 2.62073 R46 2.04576 -0.00000 0.00000 -0.00000 -0.00000 2.04576 R47 2.62103 -0.00000 0.00000 0.00000 0.00000 2.62103 R48 2.62828 0.00000 0.00000 -0.00000 -0.00000 2.62828 R49 2.04806 -0.00000 0.00000 0.00000 0.00000 2.04806 R50 2.61799 -0.00000 0.00000 0.00000 0.00000 2.61799 R51 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 A1 1.55895 0.00000 0.00000 -0.00000 -0.00000 1.55895 A2 1.86166 -0.00000 0.00000 0.00000 0.00000 1.86166 A3 1.91421 -0.00000 0.00000 -0.00000 -0.00000 1.91421 A4 2.10183 0.00000 0.00000 -0.00000 -0.00000 2.10183 A5 2.26357 -0.00000 0.00000 0.00000 0.00000 2.26357 A6 1.77476 0.00000 0.00000 0.00000 0.00000 1.77476 A7 1.77919 0.00000 0.00000 0.00000 0.00000 1.77919 A8 1.95605 0.00000 0.00000 0.00000 0.00000 1.95605 A9 2.02392 -0.00000 0.00000 -0.00000 -0.00000 2.02392 A10 2.11371 0.00000 0.00000 0.00000 0.00000 2.11371 A11 2.14552 0.00000 0.00000 0.00000 0.00000 2.14552 A12 1.93262 -0.00000 0.00000 0.00000 0.00000 1.93262 A13 2.14065 0.00000 0.00000 -0.00000 -0.00000 2.14065 A14 2.20986 -0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95747 -0.00000 0.00000 -0.00000 -0.00000 1.95746 A16 1.90353 0.00000 0.00000 0.00000 0.00000 1.90353 A17 1.86020 0.00000 0.00000 -0.00000 -0.00000 1.86019 A18 1.93026 0.00000 0.00000 0.00000 0.00000 1.93026 A19 1.91651 0.00000 0.00000 0.00000 0.00000 1.91651 A20 1.89361 0.00000 0.00000 0.00000 0.00000 1.89361 A21 1.91680 0.00000 0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.869681D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.939809 8.026660 6.699296 2 9 0 -2.031148 10.797999 2.879479 3 9 0 2.339225 9.531541 -0.080909 4 8 0 1.112800 8.395465 4.405361 5 7 0 1.139358 11.166637 5.049079 6 7 0 2.191794 10.892258 5.863684 7 7 0 2.720445 12.545329 4.390365 8 7 0 -0.473034 7.344734 6.497174 9 7 0 3.686980 4.179651 12.063183 10 6 0 3.102577 11.749376 5.423652 11 6 0 1.479753 12.142490 4.179293 12 6 0 -0.070633 10.380663 5.126947 13 6 0 -0.040782 9.164873 4.165886 14 6 0 -1.326517 8.300511 4.374251 15 6 0 -1.317394 7.078314 3.456177 16 6 0 -1.448521 7.870900 5.806222 17 6 0 -2.169811 7.337055 8.065666 18 6 0 -0.857197 7.037963 7.785336 19 6 0 2.914970 4.669670 11.335233 20 6 0 0.108894 6.436350 8.705937 21 6 0 -0.193321 6.260262 10.065388 22 6 0 0.719794 5.682352 10.929232 23 6 0 1.971647 5.265411 10.449238 24 6 0 2.286415 5.440967 9.093669 25 6 0 1.363900 6.019266 8.237592 26 6 0 0.049696 9.655052 2.729783 27 6 0 1.163332 9.349902 1.945729 28 6 0 1.254509 9.840525 0.651792 29 6 0 0.270113 10.638349 0.087714 30 6 0 -0.845352 10.949970 0.857791 31 6 0 -0.934165 10.458124 2.149877 32 1 0 4.083085 11.803812 5.876084 33 1 0 0.795965 12.522789 3.431545 34 1 0 1.005849 7.999433 5.287476 35 1 0 -2.193026 8.923968 4.132942 36 1 0 -2.718643 7.176206 8.982333 37 1 0 -1.151399 6.589197 10.456545 38 1 0 0.477417 5.552867 11.978699 39 1 0 3.253757 5.120284 8.721614 40 1 0 1.605885 6.149321 7.188395 41 1 0 1.956460 8.738951 2.357606 42 1 0 0.379175 11.004486 -0.926507 43 1 0 -1.645893 11.570368 0.471082 44 1 0 -0.927772 11.022372 4.908530 45 1 0 -0.151400 10.034147 6.159932 46 1 0 -0.427590 6.473153 3.644139 47 1 0 -2.201491 6.458722 3.623636 48 1 0 -1.308254 7.384314 2.406795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.805931 0.000000 3 F 8.723763 5.428441 0.000000 4 O 4.671380 4.240860 4.787630 0.000000 5 N 5.405763 3.859425 5.516339 2.845079 0.000000 6 N 5.936602 5.171809 6.100121 3.086246 1.358856 7 N 7.601842 5.283330 5.405602 4.450407 2.198757 8 N 2.567266 5.238365 7.480782 2.827470 4.393600 9 N 9.353346 12.682268 13.339346 9.112723 10.222818 10 C 7.210846 5.808017 5.983451 4.030490 2.081855 11 C 6.543928 3.977889 5.070017 3.771732 1.350809 12 C 4.030605 3.011461 5.800878 2.421201 1.444955 13 C 4.014729 2.878107 4.882023 1.407156 2.485924 14 C 2.843156 2.994710 5.899284 2.441363 3.840652 15 C 3.748254 3.831198 5.648023 2.922615 5.028653 16 C 1.745216 4.180094 7.194655 2.966134 4.258200 17 C 1.713306 6.236497 9.566288 5.029275 5.892037 18 C 2.548388 6.291539 8.849456 4.141007 5.340345 19 C 8.187779 11.555097 12.421658 8.071709 9.212986 20 C 3.981242 7.586262 9.579314 4.831244 6.067132 21 C 4.689769 8.695168 10.957299 6.188777 7.142262 22 C 6.064720 9.926532 11.775484 7.076463 8.051684 23 C 6.768232 10.194761 11.367453 6.860270 8.042319 24 C 6.303352 9.271208 10.045321 5.664509 7.103362 25 C 4.991783 7.941789 9.082114 4.516123 6.059081 26 C 5.229324 2.378791 3.627284 2.350386 2.975128 27 C 6.417408 3.629542 2.350102 2.638805 3.596093 28 C 7.579888 4.083490 1.344965 4.024619 4.594340 29 C 7.799842 3.621497 2.352591 4.937887 5.064565 30 C 6.859713 2.348708 3.610351 4.790105 4.642511 31 C 5.534603 1.360590 4.068175 3.678564 3.634123 32 H 8.016582 6.882960 6.609843 4.754203 3.123373 33 H 6.696968 3.357417 4.864828 4.252471 2.138570 34 H 4.190727 4.780562 5.739757 0.972835 3.178968 35 H 2.819400 2.260390 6.218278 3.358871 4.119910 36 H 2.446313 7.129857 10.642932 6.092227 6.802808 37 H 4.402458 8.712055 11.483893 6.708654 7.445886 38 H 6.757898 10.798153 12.834731 8.114156 8.942719 39 H 7.134217 9.710675 9.888376 5.825851 7.383534 40 H 4.942363 7.307870 8.051086 3.610204 5.474283 41 H 6.582634 4.518080 2.592502 2.241214 3.715554 42 H 8.833797 4.509748 2.593531 5.981139 6.025927 43 H 7.281670 2.558388 4.510286 5.759249 5.373888 44 H 4.028575 2.320523 6.147385 3.364187 2.076919 45 H 3.477950 3.857238 6.738243 2.713301 2.045137 46 H 4.249542 4.675510 5.557426 2.578283 5.143732 47 H 3.530329 4.405917 6.616946 3.917472 5.946227 48 H 4.636825 3.521257 4.909517 3.298211 5.222876 6 7 8 9 10 6 N 0.000000 7 N 2.276573 0.000000 8 N 4.481913 6.456248 0.000000 9 N 9.258966 11.392581 7.635700 0.000000 10 C 1.325822 1.359135 5.773934 10.085913 0.000000 11 C 2.215233 1.321418 5.674893 11.420787 2.082432 12 C 2.433740 3.608109 3.355043 10.034121 3.468526 13 C 3.294052 4.370612 2.989088 10.055642 4.259382 14 C 4.616717 5.864865 2.479666 10.061626 5.710760 15 C 5.714601 6.860401 3.167268 10.369501 6.725022 16 C 4.731152 6.421465 1.306078 8.896530 5.991780 17 C 6.042499 8.034212 2.310688 7.762174 7.365249 18 C 5.276806 7.392999 1.378787 6.864361 6.592024 19 C 8.317538 10.502145 6.483931 1.168772 9.225195 20 C 5.680845 7.922373 2.458138 5.400600 6.925589 21 C 6.693167 8.955333 3.739849 4.834962 7.908163 22 C 7.414154 9.688128 4.881546 3.513993 8.532165 23 C 7.262037 9.500940 5.091057 2.593465 8.281143 24 C 6.337060 8.531202 4.240363 3.517174 7.343785 25 C 5.483329 7.696160 2.856615 4.839011 6.616299 26 C 3.992568 4.271315 4.450174 11.415875 4.578559 27 C 4.334394 4.314117 5.235842 11.638865 4.649096 28 C 5.398932 4.841679 6.586491 12.968510 5.461658 29 C 6.092550 5.305988 7.244401 14.028600 6.142432 30 C 5.855472 5.266798 6.703654 13.854243 6.088701 31 C 4.873649 4.767849 5.367013 12.611416 5.355391 32 H 2.099539 2.148022 6.405259 9.826745 1.081228 33 H 3.243805 2.150225 6.149853 12.347919 3.144378 34 H 3.179138 4.940630 2.019676 8.227357 4.298475 35 H 5.108453 6.109233 3.322942 10.953161 6.139404 36 H 6.902710 8.916128 3.353681 7.713817 8.213690 37 H 7.126545 9.341586 4.087498 5.638892 8.369813 38 H 8.297083 10.559759 5.844764 3.492012 9.394511 39 H 6.527726 8.612516 4.877016 3.498365 7.405692 40 H 4.959193 7.069663 2.495737 5.654565 6.059292 41 H 4.121249 4.382271 4.998229 10.861866 4.447120 42 H 7.028861 6.010397 8.320522 15.041676 6.949554 43 H 6.653408 5.947793 7.452876 14.745814 6.863524 44 H 3.265110 3.987152 4.031822 10.922812 4.127663 45 H 2.512902 4.205341 2.729491 9.157328 3.751331 46 H 5.596074 6.880284 2.983543 9.647287 6.592972 47 H 6.631365 7.865120 3.468400 10.540123 7.704817 48 H 6.042028 6.841129 4.174968 11.334375 6.900045 11 12 13 14 15 11 C 0.000000 12 C 2.530964 0.000000 13 C 3.343414 1.550057 0.000000 14 C 4.761719 2.543782 1.563218 0.000000 15 C 5.830335 3.905303 2.546989 1.528629 0.000000 16 C 5.428459 2.942601 2.519285 1.499998 2.483566 17 C 7.177425 4.722941 4.804370 3.907165 4.694779 18 C 6.672412 4.342737 4.276763 3.667396 4.353738 19 C 10.445591 8.948301 8.963418 8.923480 9.262505 20 C 7.411464 5.329073 5.298991 4.929403 5.477810 21 C 8.487986 6.432804 6.577550 6.151081 6.753845 22 C 9.374038 7.507690 7.645212 7.349144 7.870539 23 C 9.319249 7.659210 7.663954 7.549516 7.937715 24 C 8.349384 6.759524 6.600482 6.595694 6.888372 25 C 7.346910 5.545790 5.333551 5.231427 5.583265 26 C 3.214575 2.507466 1.520150 2.536340 3.006021 27 C 3.589914 3.564448 2.532434 3.632945 3.687216 28 C 4.218180 4.698378 3.805672 4.784354 4.702028 29 C 4.524013 5.057310 4.347330 5.137034 5.151754 30 C 4.226180 4.376070 3.844138 4.429068 4.686592 31 C 3.575279 3.100746 2.556349 3.123631 3.643679 32 H 3.125882 4.454204 5.186044 6.617583 7.573074 33 H 1.082276 2.866022 3.537656 4.818844 5.840308 34 H 4.314809 2.618175 1.926564 2.522808 3.098318 35 H 4.883682 2.759449 2.165935 1.094425 2.152017 36 H 8.084535 5.669613 5.858660 4.943329 5.701884 37 H 8.784413 6.629320 6.887668 6.320883 7.019398 38 H 10.259559 8.399672 8.622944 8.284404 8.842043 39 H 8.549336 7.186431 6.925846 7.070525 7.242523 40 H 6.707360 4.996453 4.576093 4.598479 4.830946 41 H 3.889714 3.804415 2.727684 3.877760 3.831800 42 H 5.345608 6.102113 5.430747 6.190227 6.123814 43 H 4.883423 5.057066 4.691947 5.101832 5.403448 44 H 2.753658 1.092786 2.188281 2.802316 4.220986 45 H 3.320949 1.092545 2.178094 2.752281 4.172143 46 H 6.005476 4.194613 2.768970 2.163417 1.092383 47 H 6.794522 4.709789 3.505131 2.172829 1.092503 48 H 5.792666 4.231908 2.805580 2.170400 1.093125 16 17 18 19 20 16 C 0.000000 17 C 2.431118 0.000000 18 C 2.227182 1.375136 0.000000 19 C 7.736788 6.607572 5.695596 0.000000 20 C 3.590519 2.532532 1.463823 4.231833 0.000000 21 C 4.723365 3.010795 2.498837 3.715368 1.403726 22 C 5.978006 4.391795 3.769437 2.451359 2.425850 23 C 6.328010 5.208148 4.270909 1.424694 2.807141 24 C 5.537294 4.950747 3.760907 2.452466 2.425432 25 C 4.153290 3.775346 2.485065 3.717877 1.402977 26 C 3.859059 6.226634 5.764567 10.349764 6.788076 27 C 4.890054 7.253621 6.597622 10.636522 7.436467 28 C 6.144424 8.541596 7.949913 11.984606 8.818736 29 C 6.581323 8.972151 8.572456 13.004887 9.589399 30 C 5.859305 8.170728 7.955804 12.781196 9.103667 31 C 4.508564 6.801798 6.592558 11.519236 7.761737 32 H 6.787587 7.990300 7.124952 9.058851 7.253407 33 H 5.684794 7.560605 7.195260 11.341515 8.083071 34 H 2.511882 4.271054 3.261084 7.162921 3.864406 35 H 2.112607 4.240890 4.322203 9.801208 5.692045 36 H 3.490486 1.080448 2.217407 6.599731 2.935770 37 H 4.832861 2.704211 2.724574 4.581706 2.162482 38 H 6.868914 5.050047 4.644458 2.671282 3.409885 39 H 6.178739 5.895713 4.631851 2.673731 3.409169 40 H 3.768770 4.054158 2.685664 4.593401 2.150884 41 H 4.923450 7.181460 6.345886 9.903311 7.001198 42 H 7.647842 10.040247 9.651847 14.032478 10.664189 43 H 6.495286 8.710518 8.640778 13.654702 9.861555 44 H 3.317952 5.009164 4.914927 9.819674 6.043722 45 H 2.547012 3.870415 3.480978 8.060024 4.415207 46 H 2.769585 4.830276 4.201558 8.577773 5.090283 47 H 2.706453 4.528145 4.411620 9.425901 5.582845 48 H 3.436939 5.724276 5.408523 10.243141 6.525806 21 22 23 24 25 21 C 0.000000 22 C 1.383468 0.000000 23 C 2.413329 1.404055 0.000000 24 C 2.786499 2.425255 1.402664 0.000000 25 C 2.413267 2.788065 2.414339 1.385039 0.000000 26 C 8.086703 9.135772 9.085859 7.953645 6.729193 27 C 8.792909 9.713443 9.468163 8.223997 7.121861 28 C 10.174983 11.099643 10.836785 9.575292 8.494607 29 C 10.905797 11.929067 11.795121 10.591765 9.431480 30 C 10.353663 11.473072 11.499807 10.391668 9.146261 31 C 8.990340 10.130184 10.212120 9.152062 7.876854 32 H 8.158974 8.620806 8.253641 7.353004 6.814078 33 H 9.176372 10.149516 10.163650 9.188759 8.106569 34 H 5.224095 6.105743 5.920425 4.761586 3.571057 35 H 6.803534 8.073546 8.403876 7.536943 6.159316 36 H 2.896413 4.224317 5.272738 5.298496 4.308167 37 H 1.085871 2.132407 3.392031 3.872264 3.402250 38 H 2.147337 1.084848 2.157453 3.407109 3.872888 39 H 3.871386 3.407414 2.156282 1.084902 2.148024 40 H 3.395076 3.872606 3.398261 2.143584 1.084567 41 H 8.377073 9.183948 8.805692 7.507337 6.505539 42 H 11.985707 12.999988 12.840582 11.618702 10.478684 43 H 11.061550 12.232665 12.345148 11.286346 10.009608 44 H 7.057641 8.214568 8.499922 7.681046 6.431600 45 H 5.431074 6.514854 6.756207 5.970516 4.767817 46 H 6.429047 7.417172 7.316034 6.174837 4.951289 47 H 6.750429 7.906224 8.088752 7.148313 5.847540 48 H 7.820526 8.924213 8.940268 7.836615 6.557588 26 27 28 29 30 26 C 0.000000 27 C 1.395723 0.000000 28 C 2.409153 1.386830 0.000000 29 C 2.827717 2.431082 1.386991 0.000000 30 C 2.445869 2.789021 2.383846 1.390823 0.000000 31 C 1.396136 2.381035 2.723230 2.394845 1.385383 32 H 5.548387 5.476707 6.256881 7.028676 7.085323 33 H 3.045210 3.522758 3.889965 3.874125 3.433933 34 H 3.193290 3.607747 4.994098 5.877305 5.635133 35 H 2.744657 4.028704 4.984373 5.036867 4.080137 36 H 7.273429 8.325172 9.606375 10.001667 9.151978 37 H 8.399104 9.241940 10.606258 11.221809 10.547326 38 H 10.126861 10.749346 12.136173 12.934475 12.431936 39 H 8.168976 8.256643 9.560319 10.672179 10.612617 40 H 5.881420 6.158337 7.515027 8.506194 8.314526 41 H 2.147907 1.082570 2.148489 3.406449 3.871460 42 H 3.911264 3.406214 2.147567 1.083787 2.164754 43 H 3.412504 3.872570 3.381915 2.164881 1.084114 44 H 2.751717 3.993502 4.927365 4.982236 4.052224 45 H 3.456888 4.467238 5.688029 6.116745 5.425218 46 H 3.344897 3.700177 4.808616 5.521214 5.289626 47 H 4.010404 4.743029 5.675596 6.006734 5.446129 48 H 2.665446 3.191372 3.959895 4.296292 3.915047 31 32 33 34 35 31 C 0.000000 32 H 6.392831 0.000000 33 H 2.983096 4.159069 0.000000 34 H 4.433209 4.928401 4.893801 0.000000 35 H 2.805515 7.121911 4.730491 3.524275 0.000000 36 H 7.787028 8.793578 8.470518 5.310510 5.181461 37 H 9.166052 8.693253 9.399488 5.775964 6.820858 38 H 11.075190 9.450770 11.033364 7.144046 8.947150 39 H 9.445578 7.311249 9.424577 5.013571 8.074117 40 H 7.099598 6.311255 7.442512 2.719642 5.609473 41 H 3.369632 5.127923 4.100918 3.167757 4.517110 42 H 3.389324 7.786727 4.633744 6.930848 6.045064 43 H 2.135883 7.879704 3.954000 6.555987 4.551044 44 H 2.815773 5.162896 2.721030 3.608414 2.570157 45 H 4.107677 4.598168 3.812471 2.498093 3.083735 46 H 4.285957 7.331009 6.175790 2.661735 3.059769 47 H 4.446718 8.552157 6.767167 3.927999 2.517319 48 H 3.107130 7.786814 5.646396 3.745900 2.476477 36 37 38 39 40 36 H 0.000000 37 H 2.230277 0.000000 38 H 4.672070 2.458449 0.000000 39 H 6.321736 4.957125 4.301604 0.000000 40 H 4.793146 4.298477 4.957439 2.474906 0.000000 41 H 8.257467 8.937171 10.242271 7.434939 5.492322 42 H 11.065140 12.304931 14.009788 11.660759 9.535675 43 H 9.638508 11.169873 13.158420 11.562068 9.224104 44 H 5.881843 7.105175 9.048609 8.176762 5.946749 45 H 4.767024 5.597193 7.371251 6.504104 4.386076 46 H 5.851455 6.851733 8.433911 6.415865 4.098981 47 H 5.431193 6.914359 8.820668 7.585547 5.224878 48 H 6.728314 8.090445 9.907783 8.112627 5.734206 41 42 43 44 45 41 H 0.000000 42 H 4.290208 0.000000 43 H 4.955083 2.524754 0.000000 44 H 4.476608 5.979640 4.528459 0.000000 45 H 4.536330 7.172216 6.079185 1.773512 0.000000 46 H 3.531671 6.486498 6.126512 4.748079 4.368773 47 H 4.908241 6.930196 6.031269 4.909196 4.839352 48 H 3.534943 5.202304 4.624287 4.431581 4.737717 46 47 48 46 H 0.000000 47 H 1.774078 0.000000 48 H 1.771102 1.770677 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): 0.2372763 0.0718538 0.0647782 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 3123.9165046661 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 : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-22563.chk" B after Tr= -0.000001 0.000006 -0.000008 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3120. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1101 587. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3120. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2588 2468. Error on total polarization charges = 0.00496 SCF Done: E(RM06L) = -1795.27804796 A.U. after 4 cycles NFock= 4 Conv=0.35D-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 0.000000119 -0.000002383 -0.000000556 2 9 -0.000001067 -0.000000535 0.000000288 3 9 0.000000359 0.000003147 0.000000571 4 8 0.000000133 0.000000640 0.000000046 5 7 -0.000001266 0.000000494 0.000000279 6 7 -0.000001917 0.000002069 0.000002203 7 7 -0.000002785 0.000002561 0.000002402 8 7 0.000000468 -0.000000625 -0.000000693 9 7 0.000001558 -0.000000082 -0.000001067 10 6 -0.000001360 0.000000548 0.000000493 11 6 -0.000002420 0.000000982 0.000001632 12 6 -0.000001155 -0.000000514 0.000000515 13 6 -0.000000473 0.000000548 0.000000210 14 6 0.000000423 -0.000000774 -0.000000254 15 6 0.000001219 -0.000000289 -0.000000599 16 6 0.000000687 -0.000001568 -0.000000550 17 6 0.000000144 -0.000002545 -0.000000826 18 6 0.000000621 -0.000001491 -0.000000774 19 6 0.000001728 -0.000000474 -0.000000747 20 6 0.000000860 -0.000001272 -0.000000693 21 6 0.000000746 -0.000001920 -0.000000856 22 6 0.000000978 -0.000001627 -0.000001044 23 6 0.000001167 -0.000000645 -0.000000851 24 6 0.000001251 0.000000030 -0.000000719 25 6 0.000001129 -0.000000323 -0.000000716 26 6 -0.000000110 0.000000615 0.000000362 27 6 0.000000155 0.000001638 0.000000398 28 6 -0.000000440 0.000002327 0.000000729 29 6 -0.000000258 0.000001759 0.000000617 30 6 -0.000000779 0.000000800 0.000000712 31 6 -0.000000839 0.000000436 0.000000386 32 1 -0.000002031 0.000002236 0.000001738 33 1 -0.000002121 0.000000986 0.000001390 34 1 0.000000362 0.000000527 -0.000000159 35 1 -0.000000029 -0.000001150 -0.000000243 36 1 0.000000292 -0.000003164 -0.000000876 37 1 0.000000381 -0.000002608 -0.000000880 38 1 0.000000842 -0.000002143 -0.000000967 39 1 0.000001664 0.000000712 -0.000000704 40 1 0.000001225 0.000000233 -0.000000647 41 1 0.000000333 0.000002096 0.000000366 42 1 -0.000000581 0.000002193 0.000000910 43 1 -0.000001163 0.000000458 0.000000731 44 1 -0.000001397 -0.000000566 0.000000582 45 1 -0.000001057 -0.000000462 0.000000530 46 1 0.000001577 0.000000140 -0.000000835 47 1 0.000001581 -0.000000995 -0.000001128 48 1 0.000001248 -0.000000018 -0.000000703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003164 RMS 0.000001196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000813 RMS 0.000000117 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 21 DE= 1.41D-11 DEPred=-1.87D-11 R=-7.54D-01 Trust test=-7.54D-01 RLast= 5.46D-05 DXMaxT set to 1.58D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00158 0.00218 0.00316 0.00393 0.00734 Eigenvalues --- 0.00869 0.00964 0.01237 0.01287 0.01620 Eigenvalues --- 0.01632 0.01805 0.01882 0.02043 0.02046 Eigenvalues --- 0.02122 0.02131 0.02152 0.02173 0.02174 Eigenvalues --- 0.02183 0.02208 0.02210 0.02215 0.02231 Eigenvalues --- 0.02237 0.02255 0.02259 0.02271 0.02319 Eigenvalues --- 0.02331 0.02433 0.02503 0.03190 0.03341 Eigenvalues --- 0.04495 0.04727 0.04853 0.05034 0.05460 Eigenvalues --- 0.05560 0.05654 0.05927 0.06553 0.06756 Eigenvalues --- 0.07643 0.08335 0.08907 0.09616 0.12676 Eigenvalues --- 0.15250 0.15655 0.15935 0.15977 0.15996 Eigenvalues --- 0.16000 0.16001 0.16004 0.16008 0.16017 Eigenvalues --- 0.16025 0.16035 0.16163 0.16421 0.16706 Eigenvalues --- 0.19210 0.19520 0.20489 0.22037 0.22301 Eigenvalues --- 0.22750 0.23012 0.23316 0.23450 0.24092 Eigenvalues --- 0.24445 0.24678 0.24882 0.24935 0.24994 Eigenvalues --- 0.25052 0.25269 0.26070 0.26098 0.26458 Eigenvalues --- 0.28423 0.29442 0.29909 0.29972 0.31378 Eigenvalues --- 0.33531 0.34023 0.34176 0.34506 0.34538 Eigenvalues --- 0.34600 0.34726 0.34957 0.35288 0.35392 Eigenvalues --- 0.35418 0.35459 0.35486 0.35515 0.35620 Eigenvalues --- 0.35733 0.36030 0.36358 0.37243 0.38290 Eigenvalues --- 0.39105 0.39864 0.41532 0.42010 0.42270 Eigenvalues --- 0.43025 0.43759 0.45196 0.45406 0.46323 Eigenvalues --- 0.46448 0.46709 0.46945 0.47172 0.47570 Eigenvalues --- 0.47911 0.49465 0.49740 0.50049 0.51355 Eigenvalues --- 0.52251 0.53172 0.53686 0.55420 0.58701 Eigenvalues --- 0.64136 0.68888 1.22971 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-2.92350351D-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= 1.58129817D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000741 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 3.29798 0.00000 0.00000 -0.00000 -0.00000 3.29798 R2 3.23768 -0.00000 0.00000 -0.00000 -0.00000 3.23768 R3 2.57114 -0.00000 0.00000 0.00000 0.00000 2.57114 R4 2.54162 0.00000 0.00000 0.00000 0.00000 2.54162 R5 2.65914 -0.00000 0.00000 -0.00000 -0.00000 2.65914 R6 1.83839 -0.00000 0.00000 0.00000 0.00000 1.83839 R7 2.56787 0.00000 0.00000 0.00000 0.00000 2.56787 R8 2.55266 -0.00000 0.00000 -0.00000 -0.00000 2.55266 R9 2.73057 0.00000 0.00000 0.00000 0.00000 2.73057 R10 2.50544 0.00000 0.00000 0.00000 0.00000 2.50544 R11 2.56839 0.00000 0.00000 0.00000 0.00000 2.56839 R12 2.49712 0.00000 0.00000 -0.00000 -0.00000 2.49712 R13 2.46813 -0.00000 0.00000 -0.00000 -0.00000 2.46813 R14 2.60553 -0.00000 0.00000 -0.00000 -0.00000 2.60553 R15 2.20866 -0.00000 0.00000 -0.00000 -0.00000 2.20866 R16 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04520 -0.00000 0.00000 -0.00000 -0.00000 2.04520 R18 2.92918 0.00000 0.00000 0.00000 0.00000 2.92918 R19 2.06507 -0.00000 0.00000 -0.00000 -0.00000 2.06507 R20 2.06461 0.00000 0.00000 0.00000 0.00000 2.06461 R21 2.95405 -0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.87267 0.00000 0.00000 0.00000 0.00000 2.87267 R23 2.88869 -0.00000 0.00000 -0.00000 -0.00000 2.88869 R24 2.83458 -0.00000 0.00000 -0.00000 -0.00000 2.83458 R25 2.06816 -0.00000 0.00000 -0.00000 -0.00000 2.06816 R26 2.06431 -0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06453 0.00000 0.00000 -0.00000 -0.00000 2.06453 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59863 0.00000 0.00000 0.00000 0.00000 2.59863 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76622 -0.00000 0.00000 0.00000 0.00000 2.76622 R32 2.69228 0.00000 0.00000 -0.00000 -0.00000 2.69228 R33 2.65266 -0.00000 0.00000 -0.00000 -0.00000 2.65266 R34 2.65124 -0.00000 0.00000 -0.00000 -0.00000 2.65124 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0.00000 -0.00000 -0.00000 0.02625 D103 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D104 3.13020 -0.00000 0.00000 0.00000 0.00000 3.13020 D105 -0.02370 -0.00000 0.00000 0.00000 0.00000 -0.02370 D106 3.10266 -0.00000 0.00000 -0.00000 -0.00000 3.10266 D107 -3.12688 0.00000 0.00000 -0.00000 -0.00000 -3.12688 D108 -0.00052 -0.00000 0.00000 -0.00000 -0.00000 -0.00052 D109 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D110 0.00069 0.00000 0.00000 -0.00000 -0.00000 0.00069 D111 0.01069 -0.00000 0.00000 -0.00000 -0.00000 0.01069 D112 -3.12936 0.00000 0.00000 0.00000 0.00000 -3.12936 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D115 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D116 3.13897 0.00000 0.00000 -0.00000 -0.00000 3.13897 D117 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D118 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D119 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D120 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D121 3.12684 -0.00000 0.00000 -0.00000 -0.00000 3.12684 D122 0.00024 -0.00000 0.00000 0.00000 0.00000 0.00024 D123 -0.01266 -0.00000 0.00000 -0.00000 -0.00000 -0.01266 D124 -3.13926 -0.00000 0.00000 0.00000 0.00000 -3.13926 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.540309D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.939809 8.026663 6.699297 2 9 0 -2.031149 10.798001 2.879472 3 9 0 2.339231 9.531537 -0.080904 4 8 0 1.112796 8.395464 4.405362 5 7 0 1.139354 11.166636 5.049084 6 7 0 2.191787 10.892260 5.863695 7 7 0 2.720439 12.545334 4.390379 8 7 0 -0.473035 7.344735 6.497171 9 7 0 3.686984 4.179653 12.063177 10 6 0 3.102575 11.749368 5.423655 11 6 0 1.479749 12.142494 4.179303 12 6 0 -0.070638 10.380662 5.126948 13 6 0 -0.040786 9.164873 4.165886 14 6 0 -1.326520 8.300510 4.374249 15 6 0 -1.317394 7.078313 3.456176 16 6 0 -1.448523 7.870899 5.806221 17 6 0 -2.169811 7.337056 8.065665 18 6 0 -0.857196 7.037964 7.785335 19 6 0 2.914974 4.669672 11.335227 20 6 0 0.108896 6.436352 8.705935 21 6 0 -0.193315 6.260273 10.065388 22 6 0 0.719801 5.682364 10.929230 23 6 0 1.971650 5.265413 10.449233 24 6 0 2.286413 5.440960 9.093662 25 6 0 1.363897 6.019259 8.237586 26 6 0 0.049695 9.655052 2.729783 27 6 0 1.163332 9.349900 1.945731 28 6 0 1.254513 9.840523 0.651795 29 6 0 0.270119 10.638347 0.087713 30 6 0 -0.845348 10.949969 0.857788 31 6 0 -0.934164 10.458124 2.149874 32 1 0 4.083083 11.803801 5.876087 33 1 0 0.795961 12.522797 3.431557 34 1 0 1.005841 7.999429 5.287475 35 1 0 -2.193030 8.923965 4.132939 36 1 0 -2.718641 7.176206 8.982333 37 1 0 -1.151389 6.589216 10.456547 38 1 0 0.477429 5.552885 11.978699 39 1 0 3.253752 5.120271 8.721605 40 1 0 1.605878 6.149308 7.188387 41 1 0 1.956459 8.738948 2.357612 42 1 0 0.379184 11.004484 -0.926508 43 1 0 -1.645887 11.570368 0.471077 44 1 0 -0.927776 11.022371 4.908532 45 1 0 -0.151406 10.034145 6.159933 46 1 0 -0.427590 6.473153 3.644139 47 1 0 -2.201490 6.458720 3.623634 48 1 0 -1.308253 7.384312 2.406793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.805937 0.000000 3 F 8.723762 5.428441 0.000000 4 O 4.671376 4.240862 4.787628 0.000000 5 N 5.405757 3.859429 5.516342 2.845080 0.000000 6 N 5.936595 5.171813 6.100128 3.086252 1.358856 7 N 7.601835 5.283333 5.405614 4.450411 2.198757 8 N 2.567266 5.238369 7.480776 2.827465 4.393596 9 N 9.353346 12.682271 13.339333 9.112718 10.222811 10 C 7.210839 5.808019 5.983446 4.030485 2.081855 11 C 6.543923 3.977892 5.070027 3.771736 1.350809 12 C 4.030600 3.011465 5.800880 2.421201 1.444956 13 C 4.014727 2.878109 4.882022 1.407156 2.485925 14 C 2.843157 2.994715 5.899284 2.441362 3.840653 15 C 3.748257 3.831202 5.648022 2.922613 5.028653 16 C 1.745216 4.180099 7.194653 2.966130 4.258198 17 C 1.713306 6.236503 9.566284 5.029270 5.892031 18 C 2.548387 6.291544 8.849450 4.141001 5.340338 19 C 8.187779 11.555100 12.421645 8.071704 9.212979 20 C 3.981242 7.586266 9.579306 4.831238 6.067124 21 C 4.689769 8.695170 10.957289 6.188769 7.142248 22 C 6.064720 9.926534 11.775472 7.076455 8.051671 23 C 6.768231 10.194764 11.367441 6.860265 8.042312 24 C 6.303352 9.271212 10.045311 5.664506 7.103360 25 C 4.991782 7.941794 9.082106 4.516120 6.059081 26 C 5.229324 2.378792 3.627284 2.350385 2.975130 27 C 6.417407 3.629543 2.350102 2.638804 3.596095 28 C 7.579888 4.083490 1.344965 4.024617 4.594343 29 C 7.799844 3.621497 2.352591 4.937886 5.064569 30 C 6.859717 2.348708 3.610351 4.790105 4.642515 31 C 5.534606 1.360590 4.068175 3.678565 3.634127 32 H 8.016574 6.882962 6.609837 4.754199 3.123373 33 H 6.696964 3.357420 4.864843 4.252476 2.138570 34 H 4.190720 4.780564 5.739754 0.972835 3.178971 35 H 2.819401 2.260397 6.218280 3.358871 4.119912 36 H 2.446313 7.129864 10.642928 6.092222 6.802802 37 H 4.402457 8.712055 11.483882 6.708644 7.445867 38 H 6.757898 10.798154 12.834719 8.114147 8.942702 39 H 7.134216 9.710680 9.888366 5.825851 7.383538 40 H 4.942362 7.307876 8.051079 3.610205 5.474290 41 H 6.582630 4.518081 2.592502 2.241212 3.715555 42 H 8.833800 4.509748 2.593530 5.981137 6.025931 43 H 7.281676 2.558388 4.510286 5.759249 5.373892 44 H 4.028571 2.320530 6.147389 3.364187 2.076919 45 H 3.477944 3.857244 6.738243 2.713300 2.045136 46 H 4.249544 4.675513 5.557423 2.578280 5.143731 47 H 3.530334 4.405922 6.616944 3.917470 5.946227 48 H 4.636828 3.521260 4.909516 3.298209 5.222878 6 7 8 9 10 6 N 0.000000 7 N 2.276573 0.000000 8 N 4.481908 6.456244 0.000000 9 N 9.258957 11.392570 7.635700 0.000000 10 C 1.325822 1.359135 5.773926 10.085899 0.000000 11 C 2.215233 1.321418 5.674890 11.420779 2.082432 12 C 2.433740 3.608109 3.355039 10.034117 3.468525 13 C 3.294056 4.370615 2.989086 10.055639 4.259380 14 C 4.616720 5.864867 2.479666 10.061625 5.710758 15 C 5.714603 6.860404 3.167266 10.369498 6.725017 16 C 4.731150 6.421464 1.306078 8.896529 5.991776 17 C 6.042490 8.034204 2.310689 7.762173 7.365241 18 C 5.276798 7.392991 1.378787 6.864361 6.592014 19 C 8.317528 10.502134 6.483930 1.168772 9.225182 20 C 5.680835 7.922364 2.458138 5.400600 6.925577 21 C 6.693148 8.955316 3.739849 4.834962 7.908144 22 C 7.414136 9.688111 4.881545 3.513993 8.532146 23 C 7.262027 9.500929 5.091057 2.593465 8.281130 24 C 6.337059 8.531200 4.240363 3.517174 7.343778 25 C 5.483329 7.696159 2.856615 4.839011 6.616295 26 C 3.992574 4.271321 4.450172 11.415871 4.578557 27 C 4.334401 4.314126 5.235837 11.638856 4.649092 28 C 5.398939 4.841689 6.586487 12.968500 5.461655 29 C 6.092557 5.305997 7.244399 14.028593 6.142430 30 C 5.855478 5.266804 6.703654 13.854239 6.088700 31 C 4.873654 4.767854 5.367013 12.611415 5.355391 32 H 2.099539 2.148022 6.405250 9.826729 1.081228 33 H 3.243806 2.150225 6.149851 12.347912 3.144379 34 H 3.179146 4.940636 2.019669 8.227353 4.298474 35 H 5.108455 6.109236 3.322942 10.953161 6.139404 36 H 6.902700 8.916119 3.353682 7.713816 8.213682 37 H 7.126521 9.341562 4.087497 5.638892 8.369790 38 H 8.297062 10.559737 5.844763 3.492012 9.394488 39 H 6.527732 8.612520 4.877016 3.498365 7.405691 40 H 4.959203 7.069671 2.495737 5.654566 6.059295 41 H 4.121256 4.382280 4.998222 10.861854 4.447115 42 H 7.028867 6.010406 8.320520 15.041667 6.949552 43 H 6.653413 5.947798 7.452877 14.745812 6.863524 44 H 3.265109 3.987151 4.031820 10.922808 4.127663 45 H 2.512901 4.205340 2.729487 9.157325 3.751331 46 H 5.596076 6.880286 2.983540 9.647282 6.592965 47 H 6.631367 7.865123 3.468400 10.540121 7.704813 48 H 6.042032 6.841134 4.174967 11.334371 6.900041 11 12 13 14 15 11 C 0.000000 12 C 2.530964 0.000000 13 C 3.343417 1.550057 0.000000 14 C 4.761722 2.543783 1.563218 0.000000 15 C 5.830339 3.905303 2.546988 1.528629 0.000000 16 C 5.428459 2.942599 2.519284 1.499997 2.483566 17 C 7.177419 4.722936 4.804367 3.907165 4.694780 18 C 6.672406 4.342732 4.276760 3.667396 4.353737 19 C 10.445583 8.948297 8.963415 8.923479 9.262502 20 C 7.411457 5.329068 5.298988 4.929402 5.477809 21 C 8.487971 6.432794 6.577544 6.151080 6.753845 22 C 9.374024 7.507681 7.645207 7.349143 7.870539 23 C 9.319240 7.659206 7.663951 7.549515 7.937712 24 C 8.349383 6.759524 6.600482 6.595693 6.888367 25 C 7.346910 5.545791 5.333550 5.231426 5.583261 26 C 3.214581 2.507468 1.520150 2.536341 3.006021 27 C 3.589923 3.564449 2.532434 3.632944 3.687215 28 C 4.218190 4.698380 3.805672 4.784354 4.702027 29 C 4.524022 5.057312 4.347330 5.137035 5.151755 30 C 4.226187 4.376073 3.844139 4.429070 4.686594 31 C 3.575284 3.100750 2.556350 3.123634 3.643681 32 H 3.125882 4.454204 5.186042 6.617581 7.573068 33 H 1.082276 2.866023 3.537660 4.818848 5.840315 34 H 4.314815 2.618176 1.926564 2.522804 3.098311 35 H 4.883685 2.759451 2.165936 1.094425 2.152017 36 H 8.084528 5.669608 5.858658 4.943329 5.701885 37 H 8.784394 6.629307 6.887660 6.320882 7.019400 38 H 10.259541 8.399661 8.622938 8.284403 8.842043 39 H 8.549340 7.186435 6.925847 7.070524 7.242517 40 H 6.707367 4.996458 4.576095 4.598479 4.830940 41 H 3.889722 3.804415 2.727683 3.877758 3.831797 42 H 5.345617 6.102116 5.430747 6.190228 6.123815 43 H 4.883429 5.057070 4.691948 5.101835 5.403451 44 H 2.753657 1.092786 2.188282 2.802317 4.220987 45 H 3.320948 1.092545 2.178094 2.752281 4.172142 46 H 6.005478 4.194612 2.768969 2.163417 1.092383 47 H 6.794526 4.709790 3.505131 2.172829 1.092503 48 H 5.792671 4.231908 2.805579 2.170400 1.093125 16 17 18 19 20 16 C 0.000000 17 C 2.431118 0.000000 18 C 2.227182 1.375136 0.000000 19 C 7.736787 6.607572 5.695596 0.000000 20 C 3.590519 2.532532 1.463823 4.231833 0.000000 21 C 4.723364 3.010795 2.498837 3.715368 1.403726 22 C 5.978005 4.391795 3.769437 2.451359 2.425850 23 C 6.328010 5.208147 4.270909 1.424694 2.807141 24 C 5.537294 4.950746 3.760907 2.452466 2.425432 25 C 4.153290 3.775346 2.485065 3.717877 1.402977 26 C 3.859058 6.226633 5.764565 10.349759 6.788073 27 C 4.890052 7.253618 6.597617 10.636513 7.436461 28 C 6.144423 8.541594 7.949908 11.984597 8.818730 29 C 6.581324 8.972152 8.572454 13.004880 9.589395 30 C 5.859307 8.170731 7.955805 12.781193 9.103666 31 C 4.508566 6.801800 6.592559 11.519234 7.761737 32 H 6.787582 7.990291 7.124941 9.058835 7.253394 33 H 5.684794 7.560600 7.195255 11.341508 8.083065 34 H 2.511876 4.271047 3.261077 7.162917 3.864400 35 H 2.112607 4.240891 4.322204 9.801208 5.692045 36 H 3.490486 1.080448 2.217407 6.599730 2.935770 37 H 4.832860 2.704212 2.724573 4.581706 2.162482 38 H 6.868914 5.050047 4.644458 2.671282 3.409885 39 H 6.178739 5.895713 4.631851 2.673730 3.409169 40 H 3.768770 4.054157 2.685664 4.593401 2.150884 41 H 4.923446 7.181454 6.345879 9.903300 7.001189 42 H 7.647843 10.040248 9.651845 14.032470 10.664185 43 H 6.495289 8.710523 8.640780 13.654700 9.861555 44 H 3.317951 5.009161 4.914923 9.819670 6.043718 45 H 2.547010 3.870409 3.480972 8.060020 4.415201 46 H 2.769584 4.830275 4.201556 8.577769 5.090280 47 H 2.706454 4.528147 4.411621 9.425899 5.582846 48 H 3.436939 5.724277 5.408523 10.243137 6.525805 21 22 23 24 25 21 C 0.000000 22 C 1.383468 0.000000 23 C 2.413329 1.404055 0.000000 24 C 2.786499 2.425255 1.402664 0.000000 25 C 2.413267 2.788065 2.414339 1.385039 0.000000 26 C 8.086698 9.135767 9.085855 7.953643 6.729191 27 C 8.792901 9.713434 9.468155 8.223991 7.121856 28 C 10.174976 11.099635 10.836776 9.575285 8.494601 29 C 10.905792 11.929060 11.795115 10.591760 9.431476 30 C 10.353661 11.473069 11.499804 10.391666 9.146261 31 C 8.990338 10.130182 10.212119 9.152062 7.876855 32 H 8.158954 8.620784 8.253626 7.352997 6.814072 33 H 9.176360 10.149504 10.163644 9.188759 8.106569 34 H 5.224087 6.105736 5.920421 4.761584 3.571054 35 H 6.803533 8.073546 8.403876 7.536943 6.159316 36 H 2.896414 4.224317 5.272737 5.298494 4.308166 37 H 1.085871 2.132408 3.392032 3.872264 3.402250 38 H 2.147337 1.084848 2.157453 3.407110 3.872888 39 H 3.871386 3.407414 2.156282 1.084902 2.148024 40 H 3.395076 3.872606 3.398261 2.143585 1.084567 41 H 8.377062 9.183936 8.805681 7.507328 6.505531 42 H 11.985702 12.999981 12.840575 11.618697 10.478680 43 H 11.061550 12.232664 12.345147 11.286346 10.009609 44 H 7.057632 8.214560 8.499918 7.681046 6.431601 45 H 5.431063 6.514845 6.756202 5.970517 4.767818 46 H 6.429047 7.417170 7.316030 6.174831 4.951283 47 H 6.750433 7.906226 8.088751 7.148309 5.847535 48 H 7.820526 8.924212 8.940265 7.836610 6.557583 26 27 28 29 30 26 C 0.000000 27 C 1.395723 0.000000 28 C 2.409153 1.386830 0.000000 29 C 2.827717 2.431082 1.386991 0.000000 30 C 2.445869 2.789021 2.383846 1.390823 0.000000 31 C 1.396137 2.381035 2.723230 2.394845 1.385383 32 H 5.548385 5.476703 6.256877 7.028674 7.085322 33 H 3.045219 3.522771 3.889980 3.874139 3.433943 34 H 3.193289 3.607745 4.994096 5.877304 5.635132 35 H 2.744659 4.028705 4.984375 5.036870 4.080142 36 H 7.273428 8.325169 9.606374 10.001669 9.151981 37 H 8.399098 9.241931 10.606249 11.221803 10.547322 38 H 10.126855 10.749336 12.136164 12.934468 12.431932 39 H 8.168975 8.256638 9.560312 10.672175 10.612616 40 H 5.881420 6.158334 7.515023 8.506192 8.314526 41 H 2.147907 1.082570 2.148489 3.406449 3.871460 42 H 3.911264 3.406214 2.147567 1.083787 2.164754 43 H 3.412504 3.872570 3.381915 2.164881 1.084114 44 H 2.751720 3.993505 4.927369 4.982241 4.052230 45 H 3.456889 4.467239 5.688030 6.116747 5.425222 46 H 3.344896 3.700175 4.808614 5.521214 5.289627 47 H 4.010405 4.743027 5.675595 6.006735 5.446131 48 H 2.665446 3.191371 3.959894 4.296293 3.915049 31 32 33 34 35 31 C 0.000000 32 H 6.392830 0.000000 33 H 2.983105 4.159069 0.000000 34 H 4.433209 4.928401 4.893806 0.000000 35 H 2.805519 7.121911 4.730496 3.524272 0.000000 36 H 7.787031 8.793569 8.470512 5.310503 5.181463 37 H 9.166049 8.693227 9.399470 5.775954 6.820857 38 H 11.075187 9.450745 11.033348 7.144038 8.947149 39 H 9.445579 7.311248 9.424582 5.013572 8.074118 40 H 7.099601 6.311257 7.442520 2.719643 5.609473 41 H 3.369632 5.127917 4.100930 3.167754 4.517109 42 H 3.389324 7.786724 4.633757 6.930847 6.045068 43 H 2.135883 7.879704 3.954009 6.555987 4.551049 44 H 2.815779 5.162897 2.721029 3.608414 2.570159 45 H 4.107681 4.598168 3.812470 2.498093 3.083736 46 H 4.285959 7.331001 6.175796 2.661728 3.059769 47 H 4.446720 8.552152 6.767173 3.927992 2.517320 48 H 3.107132 7.786809 5.646404 3.745895 2.476478 36 37 38 39 40 36 H 0.000000 37 H 2.230279 0.000000 38 H 4.672070 2.458450 0.000000 39 H 6.321735 4.957125 4.301604 0.000000 40 H 4.793144 4.298477 4.957440 2.474906 0.000000 41 H 8.257461 8.937160 10.242259 7.434931 5.492316 42 H 11.065142 12.304925 14.009780 11.660754 9.535671 43 H 9.638514 11.169871 13.158418 11.562069 9.224106 44 H 5.881840 7.105163 9.048599 8.176765 5.946754 45 H 4.767018 5.597177 7.371239 6.504108 4.386083 46 H 5.851455 6.851734 8.433911 6.415857 4.098971 47 H 5.431196 6.914365 8.820672 7.585540 5.224869 48 H 6.728316 8.090446 9.907783 8.112621 5.734199 41 42 43 44 45 41 H 0.000000 42 H 4.290208 0.000000 43 H 4.955083 2.524753 0.000000 44 H 4.476609 5.979645 4.528465 0.000000 45 H 4.536328 7.172219 6.079189 1.773512 0.000000 46 H 3.531666 6.486497 6.126514 4.748080 4.368771 47 H 4.908237 6.930197 6.031273 4.909198 4.839351 48 H 3.534940 5.202305 4.624290 4.431584 4.737717 46 47 48 46 H 0.000000 47 H 1.774078 0.000000 48 H 1.771102 1.770677 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): 0.2372760 0.0718539 0.0647782 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 3123.9166406670 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 : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-22563.chk" B after Tr= 0.000008 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2222. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3612 145. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2222. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3123 1510. Error on total polarization charges = 0.00496 SCF Done: E(RM06L) = -1795.27804796 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000080 -0.000002640 -0.000000676 2 9 -0.000000958 -0.000000673 0.000000442 3 9 0.000000385 0.000003123 0.000000550 4 8 0.000000378 0.000000700 -0.000000032 5 7 -0.000002063 0.000001257 0.000001257 6 7 -0.000000790 -0.000000221 -0.000000152 7 7 -0.000001815 0.000000892 0.000000954 8 7 0.000000327 -0.000000875 -0.000000574 9 7 0.000001614 -0.000000117 -0.000001012 10 6 -0.000002584 0.000003268 0.000002876 11 6 -0.000002368 0.000001067 0.000001800 12 6 -0.000001228 -0.000000277 0.000000596 13 6 -0.000000188 0.000000502 0.000000204 14 6 0.000000429 -0.000000657 -0.000000291 15 6 0.000001191 -0.000000337 -0.000000659 16 6 0.000000524 -0.000001259 -0.000000483 17 6 0.000000328 -0.000002345 -0.000000839 18 6 0.000000532 -0.000001628 -0.000000599 19 6 0.000001556 -0.000000370 -0.000000916 20 6 0.000000852 -0.000001280 -0.000000728 21 6 0.000000752 -0.000001932 -0.000000863 22 6 0.000001039 -0.000001634 -0.000001067 23 6 0.000001239 -0.000000683 -0.000000827 24 6 0.000001237 0.000000022 -0.000000648 25 6 0.000001171 -0.000000338 -0.000000654 26 6 -0.000000236 0.000000806 0.000000391 27 6 0.000000154 0.000001671 0.000000421 28 6 -0.000000377 0.000002308 0.000000759 29 6 -0.000000323 0.000001771 0.000000592 30 6 -0.000000791 0.000000788 0.000000726 31 6 -0.000000770 0.000000430 0.000000492 32 1 -0.000002099 0.000002253 0.000001726 33 1 -0.000002201 0.000001006 0.000001397 34 1 0.000000408 0.000000541 -0.000000039 35 1 -0.000000117 -0.000001109 -0.000000264 36 1 0.000000329 -0.000003129 -0.000000907 37 1 0.000000384 -0.000002619 -0.000000885 38 1 0.000000832 -0.000002136 -0.000000989 39 1 0.000001632 0.000000728 -0.000000705 40 1 0.000001230 0.000000217 -0.000000631 41 1 0.000000323 0.000002121 0.000000317 42 1 -0.000000572 0.000002206 0.000000875 43 1 -0.000001167 0.000000462 0.000000730 44 1 -0.000001557 -0.000000557 0.000000500 45 1 -0.000001073 -0.000000480 0.000000484 46 1 0.000001548 0.000000166 -0.000000840 47 1 0.000001562 -0.000000994 -0.000001127 48 1 0.000001241 -0.000000014 -0.000000683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003268 RMS 0.000001204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000983 RMS 0.000000127 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 22 DE= -6.82D-12 DEPred=-3.54D-11 R= 1.93D-01 Trust test= 1.93D-01 RLast= 5.14D-05 DXMaxT set to 1.58D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00150 0.00218 0.00313 0.00389 0.00723 Eigenvalues --- 0.00845 0.00962 0.01241 0.01295 0.01622 Eigenvalues --- 0.01634 0.01805 0.01883 0.02043 0.02046 Eigenvalues --- 0.02122 0.02131 0.02151 0.02173 0.02174 Eigenvalues --- 0.02183 0.02208 0.02211 0.02215 0.02231 Eigenvalues --- 0.02237 0.02255 0.02260 0.02271 0.02321 Eigenvalues --- 0.02332 0.02432 0.02506 0.03332 0.03837 Eigenvalues --- 0.04485 0.04710 0.04889 0.05034 0.05441 Eigenvalues --- 0.05560 0.05653 0.05926 0.06555 0.06754 Eigenvalues --- 0.07642 0.08333 0.08915 0.09598 0.12674 Eigenvalues --- 0.15279 0.15659 0.15940 0.15979 0.15995 Eigenvalues --- 0.16000 0.16002 0.16005 0.16009 0.16014 Eigenvalues --- 0.16022 0.16034 0.16172 0.16433 0.16724 Eigenvalues --- 0.19214 0.19531 0.20493 0.22038 0.22290 Eigenvalues --- 0.22706 0.23006 0.23334 0.23459 0.24084 Eigenvalues --- 0.24466 0.24698 0.24885 0.24935 0.24994 Eigenvalues --- 0.25052 0.25283 0.26066 0.26091 0.26447 Eigenvalues --- 0.28464 0.29449 0.29909 0.30001 0.31457 Eigenvalues --- 0.33551 0.34007 0.34160 0.34505 0.34542 Eigenvalues --- 0.34598 0.34707 0.34957 0.35289 0.35391 Eigenvalues --- 0.35412 0.35459 0.35486 0.35516 0.35630 Eigenvalues --- 0.35722 0.36035 0.36363 0.37257 0.38311 Eigenvalues --- 0.39151 0.39723 0.41539 0.41914 0.42267 Eigenvalues --- 0.43034 0.43666 0.45196 0.45425 0.46252 Eigenvalues --- 0.46453 0.46708 0.46940 0.47169 0.47577 Eigenvalues --- 0.47912 0.49472 0.49747 0.50045 0.51401 Eigenvalues --- 0.52191 0.53205 0.53687 0.55360 0.58597 Eigenvalues --- 0.64231 0.67852 1.22937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-3.69313468D-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= 1.49726582D-03 Quartic linear search produced a step of -0.41751. Iteration 1 RMS(Cart)= 0.00000996 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 3.29798 0.00000 0.00000 -0.00000 -0.00000 3.29798 R2 3.23768 -0.00000 0.00000 -0.00000 -0.00000 3.23768 R3 2.57114 -0.00000 -0.00000 -0.00000 -0.00000 2.57114 R4 2.54162 0.00000 -0.00000 0.00000 0.00000 2.54162 R5 2.65914 0.00000 0.00000 0.00000 0.00000 2.65914 R6 1.83839 0.00000 -0.00000 0.00000 0.00000 1.83839 R7 2.56787 0.00000 -0.00000 0.00000 0.00000 2.56787 R8 2.55266 -0.00000 0.00000 -0.00000 -0.00000 2.55266 R9 2.73057 -0.00000 -0.00000 0.00000 0.00000 2.73057 R10 2.50544 0.00000 -0.00000 0.00000 0.00000 2.50544 R11 2.56839 -0.00000 -0.00000 0.00000 -0.00000 2.56839 R12 2.49712 0.00000 0.00000 0.00000 0.00000 2.49712 R13 2.46813 -0.00000 0.00000 -0.00000 -0.00000 2.46813 R14 2.60553 0.00000 0.00000 -0.00000 -0.00000 2.60553 R15 2.20866 -0.00000 0.00000 -0.00000 -0.00000 2.20866 R16 2.04322 0.00000 -0.00000 0.00000 0.00000 2.04322 R17 2.04520 0.00000 0.00000 -0.00000 0.00000 2.04520 R18 2.92918 -0.00000 -0.00000 -0.00000 -0.00000 2.92918 R19 2.06507 0.00000 0.00000 0.00000 0.00000 2.06507 R20 2.06461 0.00000 -0.00000 0.00000 0.00000 2.06461 R21 2.95405 0.00000 0.00000 0.00000 0.00000 2.95405 R22 2.87267 -0.00000 -0.00000 -0.00000 -0.00000 2.87267 R23 2.88869 -0.00000 0.00000 -0.00000 -0.00000 2.88869 R24 2.83458 0.00000 0.00000 -0.00000 -0.00000 2.83458 R25 2.06816 0.00000 0.00000 0.00000 0.00000 2.06816 R26 2.06431 -0.00000 -0.00000 -0.00000 -0.00000 2.06431 R27 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R28 2.06571 0.00000 -0.00000 0.00000 0.00000 2.06571 R29 2.59863 -0.00000 -0.00000 0.00000 0.00000 2.59863 R30 2.04175 0.00000 -0.00000 0.00000 -0.00000 2.04175 R31 2.76622 -0.00000 -0.00000 0.00000 0.00000 2.76622 R32 2.69228 -0.00000 0.00000 -0.00000 -0.00000 2.69228 R33 2.65266 -0.00000 0.00000 -0.00000 -0.00000 2.65266 R34 2.65124 -0.00000 0.00000 -0.00000 -0.00000 2.65124 R35 2.61438 -0.00000 -0.00000 0.00000 0.00000 2.61438 R36 2.05200 0.00000 -0.00000 0.00000 0.00000 2.05200 R37 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R38 2.05006 0.00000 0.00000 -0.00000 -0.00000 2.05006 R39 2.65065 -0.00000 -0.00000 -0.00000 -0.00000 2.65065 R40 2.61734 -0.00000 -0.00000 0.00000 0.00000 2.61734 R41 2.05017 0.00000 -0.00000 -0.00000 -0.00000 2.05017 R42 2.04953 0.00000 -0.00000 0.00000 0.00000 2.04953 R43 2.63753 0.00000 -0.00000 0.00000 0.00000 2.63753 R44 2.63832 -0.00000 -0.00000 0.00000 -0.00000 2.63832 R45 2.62073 -0.00000 0.00000 -0.00000 -0.00000 2.62073 R46 2.04576 -0.00000 -0.00000 -0.00000 -0.00000 2.04576 R47 2.62103 -0.00000 0.00000 -0.00000 -0.00000 2.62103 R48 2.62827 0.00000 0.00000 0.00000 0.00000 2.62828 R49 2.04806 -0.00000 0.00000 -0.00000 -0.00000 2.04806 R50 2.61799 -0.00000 -0.00000 0.00000 0.00000 2.61799 R51 2.04868 0.00000 -0.00000 0.00000 0.00000 2.04868 A1 1.55895 0.00000 -0.00000 0.00000 0.00000 1.55895 A2 1.86166 0.00000 0.00000 0.00000 0.00000 1.86166 A3 1.91421 -0.00000 -0.00000 0.00000 -0.00000 1.91421 A4 2.10183 0.00000 -0.00000 0.00000 0.00000 2.10183 A5 2.26357 -0.00000 -0.00000 -0.00000 -0.00000 2.26357 A6 1.77476 0.00000 0.00000 0.00000 0.00000 1.77476 A7 1.77919 0.00000 -0.00000 0.00000 -0.00000 1.77919 A8 1.95605 0.00000 0.00000 -0.00000 0.00000 1.95605 A9 2.02392 -0.00000 0.00000 -0.00000 -0.00000 2.02392 A10 2.11371 0.00000 0.00000 0.00000 0.00000 2.11371 A11 2.14552 0.00000 0.00000 -0.00000 -0.00000 2.14552 A12 1.93262 0.00000 0.00000 0.00000 0.00000 1.93262 A13 2.14065 0.00000 -0.00000 0.00000 -0.00000 2.14065 A14 2.20986 -0.00000 0.00000 -0.00000 -0.00000 2.20986 A15 1.95746 -0.00000 -0.00000 -0.00000 -0.00000 1.95746 A16 1.90353 0.00000 0.00000 -0.00000 -0.00000 1.90353 A17 1.86019 0.00000 0.00000 -0.00000 0.00000 1.86019 A18 1.93026 -0.00000 -0.00000 -0.00000 -0.00000 1.93026 A19 1.91651 0.00000 0.00000 0.00000 0.00000 1.91651 A20 1.89361 -0.00000 0.00000 0.00000 0.00000 1.89361 A21 1.91680 0.00000 0.00000 -0.00000 0.00000 1.91680 A22 1.92757 0.00000 0.00000 -0.00000 0.00000 1.92757 A23 1.86324 -0.00000 0.00000 -0.00000 0.00000 1.86324 A24 1.91263 0.00000 -0.00000 0.00000 0.00000 1.91263 A25 1.91130 -0.00000 -0.00000 0.00000 -0.00000 1.91130 A26 1.93176 0.00000 -0.00000 0.00000 -0.00000 1.93176 A27 1.93599 -0.00000 0.00000 -0.00000 -0.00000 1.93599 A28 1.93105 0.00000 0.00000 -0.00000 0.00000 1.93105 A29 1.88266 -0.00000 -0.00000 -0.00000 -0.00000 1.88266 A30 1.92287 -0.00000 0.00000 -0.00000 -0.00000 1.92287 A31 1.90474 0.00000 -0.00000 0.00000 -0.00000 1.90474 A32 1.88520 -0.00000 -0.00000 0.00000 -0.00000 1.88520 A33 1.92245 -0.00000 -0.00000 0.00000 0.00000 1.92245 A34 1.93537 0.00000 -0.00000 0.00000 0.00000 1.93537 A35 1.93135 0.00000 -0.00000 -0.00000 -0.00000 1.93135 A36 1.89506 -0.00000 0.00000 -0.00000 -0.00000 1.89506 A37 1.88962 -0.00000 0.00000 -0.00000 -0.00000 1.88962 A38 1.88880 -0.00000 -0.00000 -0.00000 -0.00000 1.88880 A39 1.98608 -0.00000 -0.00000 -0.00000 -0.00000 1.98608 A40 2.13230 -0.00000 -0.00000 0.00000 0.00000 2.13230 A41 2.16478 0.00000 0.00000 -0.00000 0.00000 2.16478 A42 1.93259 -0.00000 0.00000 -0.00000 0.00000 1.93259 A43 2.10394 0.00000 -0.00000 0.00000 0.00000 2.10394 A44 2.24650 -0.00000 0.00000 -0.00000 -0.00000 2.24650 A45 1.99108 -0.00000 -0.00000 0.00000 -0.00000 1.99108 A46 2.08877 -0.00000 0.00000 -0.00000 0.00000 2.08877 A47 2.20329 0.00000 0.00000 -0.00000 0.00000 2.20329 A48 2.11593 -0.00000 0.00000 -0.00000 -0.00000 2.11593 A49 2.09741 0.00000 0.00000 -0.00000 0.00000 2.09741 A50 2.06984 0.00000 -0.00000 0.00000 -0.00000 2.06984 A51 2.11182 -0.00000 0.00000 -0.00000 -0.00000 2.11182 A52 2.09534 0.00000 0.00000 -0.00000 -0.00000 2.09534 A53 2.07597 0.00000 -0.00000 0.00000 0.00000 2.07597 A54 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A55 2.10185 -0.00000 -0.00000 -0.00000 -0.00000 2.10185 A56 2.08802 -0.00000 0.00000 -0.00000 -0.00000 2.08802 A57 2.09662 0.00000 0.00000 0.00000 0.00000 2.09662 A58 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A59 2.08667 -0.00000 -0.00000 -0.00000 -0.00000 2.08667 A60 2.09454 0.00000 0.00000 0.00000 0.00000 2.09454 A61 2.08808 -0.00000 0.00000 -0.00000 -0.00000 2.08808 A62 2.10057 -0.00000 -0.00000 0.00000 -0.00000 2.10057 A63 2.11017 -0.00000 0.00000 -0.00000 -0.00000 2.11017 A64 2.07930 0.00000 0.00000 -0.00000 -0.00000 2.07930 A65 2.09369 0.00000 -0.00000 0.00000 0.00000 2.09369 A66 2.10329 0.00000 0.00000 0.00000 0.00000 2.10329 A67 2.13641 -0.00000 -0.00000 -0.00000 -0.00000 2.13641 A68 2.04284 0.00000 0.00000 0.00000 0.00000 2.04284 A69 2.09352 -0.00000 -0.00000 -0.00000 -0.00000 2.09352 A70 2.08774 0.00000 0.00000 0.00000 0.00000 2.08774 A71 2.10188 0.00000 -0.00000 0.00000 0.00000 2.10188 A72 2.07149 -0.00000 0.00000 -0.00000 -0.00000 2.07149 A73 2.07487 -0.00000 0.00000 -0.00000 -0.00000 2.07487 A74 2.13683 0.00000 -0.00000 0.00000 0.00000 2.13683 A75 2.06340 -0.00000 0.00000 -0.00000 -0.00000 2.06340 A76 2.09843 0.00000 -0.00000 0.00000 0.00000 2.09843 A77 2.12135 0.00000 0.00000 -0.00000 -0.00000 2.12135 A78 2.08090 0.00000 -0.00000 0.00000 0.00000 2.08090 A79 2.12110 0.00000 0.00000 -0.00000 0.00000 2.12110 A80 2.08118 -0.00000 0.00000 -0.00000 -0.00000 2.08118 A81 2.08188 -0.00000 -0.00000 -0.00000 -0.00000 2.08188 A82 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 A83 2.14889 -0.00000 0.00000 -0.00000 -0.00000 2.14889 A84 3.13996 -0.00000 -0.00000 -0.00000 -0.00000 3.13996 A85 3.14334 0.00000 -0.00000 0.00000 0.00000 3.14334 D1 -0.00060 0.00000 0.00000 -0.00000 0.00000 -0.00059 D2 3.13396 0.00000 -0.00000 0.00000 0.00000 3.13396 D3 0.00468 -0.00000 -0.00000 -0.00000 -0.00000 0.00467 D4 -3.11987 -0.00000 -0.00000 0.00000 -0.00000 -3.11987 D5 1.18124 0.00000 -0.00000 0.00000 0.00000 1.18124 D6 -0.93016 -0.00000 -0.00000 0.00000 0.00000 -0.93016 D7 -3.03131 -0.00000 -0.00000 0.00000 0.00000 -3.03131 D8 0.01005 0.00000 0.00001 -0.00000 0.00001 0.01006 D9 3.06933 0.00000 0.00000 0.00000 0.00001 3.06934 D10 -0.01253 -0.00000 -0.00000 0.00000 -0.00000 -0.01253 D11 3.13916 -0.00000 -0.00000 -0.00000 -0.00000 3.13916 D12 -3.06185 0.00000 0.00000 -0.00000 -0.00000 -3.06186 D13 0.08984 -0.00000 0.00000 -0.00001 -0.00000 0.08983 D14 -1.58010 0.00000 0.00000 -0.00000 0.00000 -1.58009 D15 2.55881 0.00000 0.00000 -0.00000 0.00000 2.55881 D16 0.51776 0.00000 0.00000 -0.00000 0.00000 0.51776 D17 1.46072 -0.00000 -0.00000 0.00000 0.00000 1.46072 D18 -0.68356 0.00000 -0.00000 0.00000 0.00000 -0.68356 D19 -2.72461 -0.00000 -0.00000 0.00000 0.00000 -2.72461 D20 -0.00484 -0.00000 -0.00001 -0.00000 -0.00001 -0.00485 D21 3.12901 -0.00000 -0.00000 0.00000 -0.00000 3.12901 D22 -0.00228 0.00000 0.00001 0.00000 0.00001 -0.00227 D23 -3.13597 -0.00000 -0.00000 0.00000 -0.00000 -3.13597 D24 0.00874 -0.00000 -0.00000 -0.00000 -0.00001 0.00874 D25 3.13974 -0.00000 -0.00000 0.00000 -0.00000 3.13974 D26 -0.00369 -0.00000 -0.00000 0.00000 -0.00000 -0.00369 D27 -3.13810 -0.00000 0.00000 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0.00000 0.00000 3.13995 D119 -3.13942 -0.00000 -0.00000 0.00000 0.00000 -3.13942 D120 0.00003 0.00000 -0.00000 0.00000 0.00000 0.00003 D121 3.12684 0.00000 0.00000 -0.00000 -0.00000 3.12684 D122 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D123 -0.01266 0.00000 0.00000 -0.00000 -0.00000 -0.01266 D124 -3.13926 -0.00000 -0.00000 -0.00000 -0.00000 -3.13926 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.976478D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.939804 8.026670 6.699299 2 9 0 -2.031148 10.797997 2.879475 3 9 0 2.339232 9.531541 -0.080904 4 8 0 1.112801 8.395466 4.405363 5 7 0 1.139352 11.166642 5.049078 6 7 0 2.191790 10.892271 5.863684 7 7 0 2.720428 12.545347 4.390367 8 7 0 -0.473033 7.344731 6.497172 9 7 0 3.686975 4.179636 12.063179 10 6 0 3.102569 11.749389 5.423646 11 6 0 1.479738 12.142502 4.179297 12 6 0 -0.070636 10.380663 5.126948 13 6 0 -0.040782 9.164873 4.165887 14 6 0 -1.326516 8.300508 4.374250 15 6 0 -1.317387 7.078311 3.456178 16 6 0 -1.448520 7.870899 5.806222 17 6 0 -2.169808 7.337063 8.065668 18 6 0 -0.857195 7.037964 7.785337 19 6 0 2.914967 4.669658 11.335229 20 6 0 0.108895 6.436348 8.705937 21 6 0 -0.193312 6.260279 10.065391 22 6 0 0.719801 5.682366 10.929234 23 6 0 1.971645 5.265402 10.449235 24 6 0 2.286406 5.440941 9.093662 25 6 0 1.363892 6.019243 8.237586 26 6 0 0.049698 9.655052 2.729784 27 6 0 1.163335 9.349902 1.945732 28 6 0 1.254514 9.840525 0.651795 29 6 0 0.270118 10.638347 0.087714 30 6 0 -0.845348 10.949968 0.857789 31 6 0 -0.934163 10.458123 2.149876 32 1 0 4.083078 11.803829 5.876076 33 1 0 0.795946 12.522799 3.431552 34 1 0 1.005846 7.999430 5.287476 35 1 0 -2.193026 8.923962 4.132938 36 1 0 -2.718638 7.176217 8.982337 37 1 0 -1.151382 6.589232 10.456552 38 1 0 0.477431 5.552895 11.978704 39 1 0 3.253741 5.120241 8.721603 40 1 0 1.605871 6.149285 7.188386 41 1 0 1.956463 8.738952 2.357611 42 1 0 0.379182 11.004484 -0.926507 43 1 0 -1.645889 11.570365 0.471078 44 1 0 -0.927778 11.022368 4.908533 45 1 0 -0.151399 10.034147 6.159933 46 1 0 -0.427583 6.473150 3.644145 47 1 0 -2.201484 6.458718 3.623634 48 1 0 -1.308242 7.384308 2.406795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.805930 0.000000 3 F 8.723761 5.428441 0.000000 4 O 4.671377 4.240861 4.787629 0.000000 5 N 5.405753 3.859423 5.516338 2.845081 0.000000 6 N 5.936596 5.171808 6.100119 3.086252 1.358856 7 N 7.601831 5.283323 5.405608 4.450416 2.198757 8 N 2.567266 5.238368 7.480780 2.827469 4.393605 9 N 9.353346 12.682273 13.339342 9.112724 10.222829 10 C 7.210839 5.808012 5.983444 4.030493 2.081855 11 C 6.543916 3.977883 5.070025 3.771740 1.350809 12 C 4.030595 3.011463 5.800879 2.421201 1.444956 13 C 4.014724 2.878108 4.882023 1.407156 2.485925 14 C 2.843156 2.994714 5.899284 2.441362 3.840653 15 C 3.748260 3.831202 5.648022 2.922612 5.028653 16 C 1.745216 4.180096 7.194654 2.966132 4.258200 17 C 1.713306 6.236497 9.566285 5.029272 5.892031 18 C 2.548387 6.291541 8.849453 4.141004 5.340345 19 C 8.187779 11.555101 12.421654 8.071710 9.212997 20 C 3.981242 7.586265 9.579311 4.831243 6.067136 21 C 4.689769 8.695167 10.957292 6.188771 7.142254 22 C 6.064720 9.926531 11.775477 7.076458 8.051679 23 C 6.768231 10.194765 11.367449 6.860270 8.042328 24 C 6.303351 9.271216 10.045321 5.664514 7.103383 25 C 4.991782 7.941797 9.082114 4.516128 6.059102 26 C 5.229321 2.378792 3.627284 2.350385 2.975126 27 C 6.417405 3.629542 2.350102 2.638804 3.596092 28 C 7.579886 4.083490 1.344965 4.024618 4.594338 29 C 7.799841 3.621497 2.352591 4.937886 5.064562 30 C 6.859712 2.348708 3.610351 4.790105 4.642508 31 C 5.534601 1.360590 4.068175 3.678564 3.634121 32 H 8.016577 6.882956 6.609834 4.754207 3.123373 33 H 6.696953 3.357409 4.864843 4.252480 2.138570 34 H 4.190721 4.780563 5.739755 0.972835 3.178976 35 H 2.819400 2.260394 6.218278 3.358871 4.119911 36 H 2.446313 7.129857 10.642929 6.092223 6.802801 37 H 4.402458 8.712048 11.483882 6.708644 7.445866 38 H 6.757898 10.798150 12.834722 8.114149 8.942708 39 H 7.134216 9.710686 9.888378 5.825861 7.383566 40 H 4.942362 7.307882 8.051090 3.610217 5.474317 41 H 6.582631 4.518080 2.592502 2.241213 3.715554 42 H 8.833796 4.509748 2.593530 5.981137 6.025925 43 H 7.281670 2.558388 4.510286 5.759249 5.373885 44 H 4.028561 2.320527 6.147390 3.364187 2.076919 45 H 3.477942 3.857244 6.738242 2.713299 2.045137 46 H 4.249546 4.675515 5.557429 2.578281 5.143733 47 H 3.530341 4.405920 6.616944 3.917471 5.946228 48 H 4.636832 3.521263 4.909513 3.298205 5.222874 6 7 8 9 10 6 N 0.000000 7 N 2.276573 0.000000 8 N 4.481922 6.456255 0.000000 9 N 9.258983 11.392602 7.635700 0.000000 10 C 1.325822 1.359135 5.773942 10.085934 0.000000 11 C 2.215233 1.321418 5.674898 11.420802 2.082432 12 C 2.433741 3.608109 3.355044 10.034125 3.468526 13 C 3.294055 4.370616 2.989089 10.055644 4.259383 14 C 4.616722 5.864867 2.479665 10.061625 5.710762 15 C 5.714604 6.860404 3.167263 10.369494 6.725022 16 C 4.731157 6.421467 1.306078 8.896529 5.991783 17 C 6.042497 8.034206 2.310688 7.762173 7.365247 18 C 5.276811 7.393001 1.378787 6.864361 6.592028 19 C 8.317554 10.502164 6.483930 1.168772 9.225215 20 C 5.680853 7.922381 2.458138 5.400600 6.925599 21 C 6.693161 8.955327 3.739849 4.834962 7.908158 22 C 7.414152 9.688127 4.881545 3.513993 8.532166 23 C 7.262051 9.500956 5.091057 2.593465 8.281160 24 C 6.337090 8.531234 4.240363 3.517174 7.343818 25 C 5.483358 7.696189 2.856615 4.839011 6.616330 26 C 3.992568 4.271317 4.450174 11.415876 4.578555 27 C 4.334394 4.314123 5.235840 11.638863 4.649092 28 C 5.398930 4.841682 6.586489 12.968508 5.461651 29 C 6.092547 5.305986 7.244400 14.028600 6.142423 30 C 5.855469 5.266793 6.703655 13.854244 6.088693 31 C 4.873647 4.767845 5.367014 12.611419 5.355385 32 H 2.099539 2.148022 6.405269 9.826772 1.081228 33 H 3.243805 2.150225 6.149856 12.347931 3.144379 34 H 3.179152 4.940644 2.019674 8.227358 4.298486 35 H 5.108457 6.109233 3.322943 10.953161 6.139405 36 H 6.902706 8.916119 3.353682 7.713816 8.213686 37 H 7.126526 9.341565 4.087496 5.638892 8.369795 38 H 8.297074 10.559749 5.844763 3.492012 9.394503 39 H 6.527768 8.612562 4.877017 3.498365 7.405739 40 H 4.959238 7.069707 2.495738 5.654566 6.059338 41 H 4.121251 4.382281 4.998226 10.861863 4.447118 42 H 7.028857 6.010394 8.320521 15.041674 6.949544 43 H 6.653404 5.947785 7.452877 14.745816 6.863515 44 H 3.265109 3.987150 4.031821 10.922814 4.127662 45 H 2.512902 4.205340 2.729493 9.157331 3.751331 46 H 5.596079 6.880291 2.983536 9.647275 6.592973 47 H 6.631370 7.865123 3.468398 10.540117 7.704818 48 H 6.042028 6.841130 4.174964 11.334366 6.900041 11 12 13 14 15 11 C 0.000000 12 C 2.530964 0.000000 13 C 3.343417 1.550057 0.000000 14 C 4.761720 2.543783 1.563218 0.000000 15 C 5.830338 3.905303 2.546988 1.528629 0.000000 16 C 5.428460 2.942600 2.519284 1.499997 2.483565 17 C 7.177417 4.722933 4.804366 3.907165 4.694781 18 C 6.672412 4.342734 4.276761 3.667396 4.353736 19 C 10.445604 8.948305 8.963419 8.923479 9.262498 20 C 7.411469 5.329072 5.298991 4.929402 5.477806 21 C 8.487977 6.432794 6.577544 6.151079 6.753845 22 C 9.374034 7.507683 7.645208 7.349142 7.870537 23 C 9.319260 7.659213 7.663955 7.549515 7.937708 24 C 8.349408 6.759536 6.600488 6.595694 6.888361 25 C 7.346933 5.545802 5.333557 5.231427 5.583255 26 C 3.214578 2.507467 1.520149 2.536340 3.006022 27 C 3.589922 3.564448 2.532434 3.632944 3.687215 28 C 4.218186 4.698379 3.805672 4.784353 4.702028 29 C 4.524015 5.057311 4.347330 5.137034 5.151756 30 C 4.226178 4.376072 3.844138 4.429069 4.686595 31 C 3.575276 3.100748 2.556350 3.123633 3.643682 32 H 3.125882 4.454204 5.186045 6.617586 7.573074 33 H 1.082276 2.866022 3.537659 4.818845 5.840312 34 H 4.314821 2.618178 1.926565 2.522804 3.098310 35 H 4.883681 2.759451 2.165936 1.094425 2.152017 36 H 8.084525 5.669604 5.858657 4.943329 5.701888 37 H 8.784392 6.629302 6.887658 6.320881 7.019401 38 H 10.259547 8.399660 8.622938 8.284403 8.842043 39 H 8.549373 7.186450 6.925856 7.070525 7.242509 40 H 6.707397 4.996475 4.576105 4.598479 4.830931 41 H 3.889725 3.804415 2.727683 3.877759 3.831797 42 H 5.345609 6.102115 5.430747 6.190227 6.123815 43 H 4.883418 5.057068 4.691947 5.101834 5.403451 44 H 2.753655 1.092787 2.188281 2.802316 4.220986 45 H 3.320948 1.092545 2.178094 2.752283 4.172144 46 H 6.005482 4.194612 2.768971 2.163417 1.092383 47 H 6.794524 4.709790 3.505131 2.172829 1.092503 48 H 5.792668 4.231907 2.805578 2.170400 1.093125 16 17 18 19 20 16 C 0.000000 17 C 2.431118 0.000000 18 C 2.227182 1.375136 0.000000 19 C 7.736788 6.607572 5.695596 0.000000 20 C 3.590519 2.532532 1.463823 4.231833 0.000000 21 C 4.723364 3.010796 2.498837 3.715368 1.403726 22 C 5.978005 4.391796 3.769437 2.451359 2.425850 23 C 6.328010 5.208147 4.270909 1.424694 2.807141 24 C 5.537294 4.950746 3.760907 2.452466 2.425432 25 C 4.153290 3.775346 2.485065 3.717877 1.402977 26 C 3.859058 6.226632 5.764566 10.349764 6.788075 27 C 4.890053 7.253619 6.597619 10.636520 7.436465 28 C 6.144423 8.541593 7.949910 11.984604 8.818733 29 C 6.581323 8.972150 8.572455 13.004886 9.589398 30 C 5.859306 8.170728 7.955804 12.781197 9.103667 31 C 4.508565 6.801797 6.592559 11.519238 7.761738 32 H 6.787591 7.990300 7.124959 9.058876 7.253419 33 H 5.684792 7.560595 7.195258 11.341525 8.083073 34 H 2.511878 4.271049 3.261081 7.162921 3.864404 35 H 2.112607 4.240891 4.322204 9.801208 5.692045 36 H 3.490486 1.080448 2.217407 6.599730 2.935770 37 H 4.832860 2.704213 2.724573 4.581706 2.162482 38 H 6.868913 5.050047 4.644458 2.671282 3.409885 39 H 6.178739 5.895712 4.631851 2.673730 3.409169 40 H 3.768771 4.054156 2.685664 4.593401 2.150884 41 H 4.923448 7.181456 6.345883 9.903308 7.001194 42 H 7.647842 10.040246 9.651846 14.032476 10.664187 43 H 6.495287 8.710518 8.640779 13.654704 9.861556 44 H 3.317948 5.009153 4.914922 9.819676 6.043719 45 H 2.547013 3.870408 3.480976 8.060027 4.415206 46 H 2.769583 4.830275 4.201553 8.577762 5.090275 47 H 2.706455 4.528152 4.411622 9.425895 5.582844 48 H 3.436939 5.724279 5.408521 10.243132 6.525802 21 22 23 24 25 21 C 0.000000 22 C 1.383468 0.000000 23 C 2.413329 1.404055 0.000000 24 C 2.786499 2.425255 1.402664 0.000000 25 C 2.413267 2.788065 2.414339 1.385039 0.000000 26 C 8.086698 9.135768 9.085859 7.953650 6.729198 27 C 8.792903 9.713437 9.468161 8.224000 7.121863 28 C 10.174977 11.099637 10.836782 9.575294 8.494609 29 C 10.905792 11.929062 11.795120 10.591768 9.431483 30 C 10.353660 11.473069 11.499807 10.391673 9.146266 31 C 8.990336 10.130182 10.212122 9.152068 7.876860 32 H 8.158972 8.620809 8.253663 7.353043 6.814113 33 H 9.176363 10.149511 10.163659 9.188780 8.106588 34 H 5.224089 6.105739 5.920425 4.761591 3.571062 35 H 6.803533 8.073546 8.403877 7.536944 6.159317 36 H 2.896415 4.224318 5.272737 5.298494 4.308165 37 H 1.085871 2.132408 3.392032 3.872264 3.402249 38 H 2.147337 1.084848 2.157453 3.407109 3.872888 39 H 3.871386 3.407413 2.156282 1.084902 2.148024 40 H 3.395076 3.872606 3.398261 2.143585 1.084567 41 H 8.377065 9.183940 8.805688 7.507337 6.505540 42 H 11.985702 12.999983 12.840580 11.618705 10.478687 43 H 11.061548 12.232663 12.345149 11.286351 10.009614 44 H 7.057629 8.214559 8.499923 7.681055 6.431609 45 H 5.431062 6.514846 6.756208 5.970527 4.767829 46 H 6.429044 7.417166 7.316024 6.174822 4.951274 47 H 6.750435 7.906227 8.088747 7.148302 5.847529 48 H 7.820524 8.924210 8.940260 7.836603 6.557577 26 27 28 29 30 26 C 0.000000 27 C 1.395723 0.000000 28 C 2.409153 1.386830 0.000000 29 C 2.827717 2.431082 1.386991 0.000000 30 C 2.445869 2.789021 2.383846 1.390823 0.000000 31 C 1.396136 2.381035 2.723230 2.394845 1.385383 32 H 5.548383 5.476702 6.256872 7.028666 7.085314 33 H 3.045216 3.522771 3.889978 3.874133 3.433933 34 H 3.193289 3.607746 4.994097 5.877304 5.635132 35 H 2.744658 4.028704 4.984373 5.036868 4.080139 36 H 7.273426 8.325169 9.606373 10.001666 9.151977 37 H 8.399095 9.241930 10.606248 11.221800 10.547318 38 H 10.126855 10.749338 12.136165 12.934468 12.431930 39 H 8.168984 8.256649 9.560323 10.672185 10.612625 40 H 5.881429 6.158345 7.515033 8.506201 8.314534 41 H 2.147907 1.082570 2.148489 3.406449 3.871460 42 H 3.911264 3.406214 2.147567 1.083787 2.164754 43 H 3.412504 3.872570 3.381915 2.164881 1.084114 44 H 2.751720 3.993506 4.927370 4.982241 4.052229 45 H 3.456889 4.467237 5.688028 6.116746 5.425221 46 H 3.344900 3.700179 4.808619 5.521219 5.289631 47 H 4.010404 4.743027 5.675594 6.006734 5.446129 48 H 2.665445 3.191368 3.959892 4.296292 3.915050 31 32 33 34 35 31 C 0.000000 32 H 6.392824 0.000000 33 H 2.983095 4.159069 0.000000 34 H 4.433209 4.928413 4.893811 0.000000 35 H 2.805517 7.121913 4.730489 3.524273 0.000000 36 H 7.787027 8.793577 8.470505 5.310505 5.181462 37 H 9.166045 8.693236 9.399465 5.775954 6.820856 38 H 11.075186 9.450764 11.033352 7.144039 8.947149 39 H 9.445587 7.311304 9.424610 5.013580 8.074119 40 H 7.099608 6.311306 7.442544 2.719655 5.609475 41 H 3.369632 5.127920 4.100933 3.167755 4.517109 42 H 3.389324 7.786715 4.633751 6.930847 6.045065 43 H 2.135883 7.879694 3.953997 6.555987 4.551046 44 H 2.815778 5.162896 2.721028 3.608415 2.570158 45 H 4.107680 4.598168 3.812469 2.498094 3.083741 46 H 4.285962 7.331011 6.175798 2.661726 3.059769 47 H 4.446719 8.552159 6.767168 3.927993 2.517318 48 H 3.107133 7.786809 5.646399 3.745891 2.476479 36 37 38 39 40 36 H 0.000000 37 H 2.230280 0.000000 38 H 4.672071 2.458450 0.000000 39 H 6.321734 4.957125 4.301603 0.000000 40 H 4.793143 4.298477 4.957439 2.474906 0.000000 41 H 8.257463 8.937160 10.242262 7.434943 5.492328 42 H 11.065139 12.304922 14.009781 11.660764 9.535681 43 H 9.638508 11.169866 13.158415 11.562077 9.224113 44 H 5.881831 7.105154 9.048595 8.176778 5.946767 45 H 4.767016 5.597172 7.371238 6.504121 4.386098 46 H 5.851455 6.851733 8.433908 6.415847 4.098959 47 H 5.431202 6.914370 8.820675 7.585531 5.224859 48 H 6.728318 8.090447 9.907782 8.112612 5.734191 41 42 43 44 45 41 H 0.000000 42 H 4.290208 0.000000 43 H 4.955083 2.524753 0.000000 44 H 4.476610 5.979645 4.528464 0.000000 45 H 4.536327 7.172217 6.079189 1.773513 0.000000 46 H 3.531671 6.486503 6.126518 4.748080 4.368771 47 H 4.908238 6.930195 6.031271 4.909196 4.839354 48 H 3.534936 5.202305 4.624292 4.431583 4.737718 46 47 48 46 H 0.000000 47 H 1.774078 0.000000 48 H 1.771102 1.770677 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): 0.2372762 0.0718537 0.0647782 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 3123.9163589875 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 : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-22563.chk" B after Tr= -0.000004 0.000003 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 18. Iteration 1 A*A^-1 deviation from orthogonality is 4.33D-15 for 1645 1451. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 18. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 3372 2905. Error on total polarization charges = 0.00496 SCF Done: E(RM06L) = -1795.27804796 A.U. after 4 cycles NFock= 4 Conv=0.20D-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 0.000000023 -0.000002488 -0.000000681 2 9 -0.000001010 -0.000000603 0.000000377 3 9 0.000000311 0.000003139 0.000000603 4 8 0.000000256 0.000000649 0.000000115 5 7 -0.000001807 0.000000876 0.000001220 6 7 -0.000001325 0.000000844 0.000000797 7 7 -0.000002182 0.000001832 0.000001829 8 7 0.000000409 -0.000000835 -0.000000583 9 7 0.000001624 -0.000000109 -0.000001025 10 6 -0.000002079 0.000001931 0.000001666 11 6 -0.000002242 0.000000891 0.000001441 12 6 -0.000001068 -0.000000225 0.000000563 13 6 -0.000000254 0.000000353 0.000000264 14 6 0.000000385 -0.000000683 -0.000000305 15 6 0.000001158 -0.000000374 -0.000000710 16 6 0.000000591 -0.000001315 -0.000000457 17 6 0.000000344 -0.000002482 -0.000000782 18 6 0.000000641 -0.000001529 -0.000000722 19 6 0.000001620 -0.000000437 -0.000000807 20 6 0.000000783 -0.000001232 -0.000000768 21 6 0.000000699 -0.000001934 -0.000000844 22 6 0.000000882 -0.000001599 -0.000000970 23 6 0.000001265 -0.000000672 -0.000000884 24 6 0.000001280 0.000000041 -0.000000798 25 6 0.000001203 -0.000000318 -0.000000697 26 6 -0.000000190 0.000000738 0.000000297 27 6 0.000000092 0.000001682 0.000000445 28 6 -0.000000215 0.000002262 0.000000681 29 6 -0.000000399 0.000001792 0.000000644 30 6 -0.000000828 0.000000815 0.000000726 31 6 -0.000000775 0.000000396 0.000000414 32 1 -0.000002150 0.000002234 0.000001709 33 1 -0.000002214 0.000001035 0.000001359 34 1 0.000000399 0.000000582 -0.000000131 35 1 -0.000000058 -0.000001138 -0.000000251 36 1 0.000000291 -0.000003152 -0.000000881 37 1 0.000000408 -0.000002626 -0.000000887 38 1 0.000000829 -0.000002138 -0.000000957 39 1 0.000001653 0.000000717 -0.000000711 40 1 0.000001225 0.000000210 -0.000000607 41 1 0.000000325 0.000002110 0.000000331 42 1 -0.000000561 0.000002210 0.000000855 43 1 -0.000001154 0.000000460 0.000000729 44 1 -0.000001484 -0.000000599 0.000000577 45 1 -0.000001109 -0.000000497 0.000000453 46 1 0.000001577 0.000000161 -0.000000831 47 1 0.000001603 -0.000000959 -0.000001114 48 1 0.000001229 -0.000000017 -0.000000691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003152 RMS 0.000001173 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 0.000000039 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 23 DE= -3.77D-11 DEPred=-2.98D-11 R= 1.27D+00 Trust test= 1.27D+00 RLast= 3.37D-05 DXMaxT set to 1.58D-01 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= -1 1 0 Eigenvalues --- 0.00158 0.00232 0.00323 0.00392 0.00704 Eigenvalues --- 0.00823 0.00961 0.01244 0.01303 0.01617 Eigenvalues --- 0.01631 0.01805 0.01882 0.02044 0.02046 Eigenvalues --- 0.02122 0.02131 0.02151 0.02173 0.02174 Eigenvalues --- 0.02184 0.02208 0.02211 0.02215 0.02231 Eigenvalues --- 0.02237 0.02255 0.02260 0.02271 0.02318 Eigenvalues --- 0.02329 0.02431 0.02510 0.03323 0.03555 Eigenvalues --- 0.04471 0.04716 0.04873 0.05035 0.05420 Eigenvalues --- 0.05562 0.05652 0.05928 0.06555 0.06754 Eigenvalues --- 0.07644 0.08333 0.08917 0.09582 0.12673 Eigenvalues --- 0.15329 0.15668 0.15940 0.15983 0.15996 Eigenvalues --- 0.16000 0.16001 0.16004 0.16009 0.16010 Eigenvalues --- 0.16020 0.16035 0.16186 0.16436 0.16730 Eigenvalues --- 0.19218 0.19506 0.20506 0.22039 0.22283 Eigenvalues --- 0.22741 0.23003 0.23327 0.23464 0.24088 Eigenvalues --- 0.24461 0.24684 0.24890 0.24941 0.24993 Eigenvalues --- 0.25057 0.25276 0.26083 0.26095 0.26448 Eigenvalues --- 0.28386 0.29453 0.29911 0.30006 0.31506 Eigenvalues --- 0.33571 0.34020 0.34170 0.34503 0.34546 Eigenvalues --- 0.34597 0.34701 0.34957 0.35288 0.35392 Eigenvalues --- 0.35413 0.35459 0.35484 0.35517 0.35637 Eigenvalues --- 0.35728 0.36039 0.36383 0.37294 0.38358 Eigenvalues --- 0.39036 0.39643 0.41537 0.41952 0.42264 Eigenvalues --- 0.43056 0.43618 0.45196 0.45443 0.46213 Eigenvalues --- 0.46455 0.46708 0.46940 0.47172 0.47576 Eigenvalues --- 0.47911 0.49473 0.49800 0.50100 0.51349 Eigenvalues --- 0.52141 0.53229 0.53710 0.55362 0.58534 Eigenvalues --- 0.64450 0.67400 1.22948 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.88312617D-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= 1.58312293D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001650 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 3.29798 0.00000 0.00000 0.00000 0.00000 3.29798 R2 3.23768 0.00000 0.00000 0.00000 0.00000 3.23768 R3 2.57114 -0.00000 0.00000 0.00000 0.00000 2.57114 R4 2.54162 0.00000 0.00000 0.00000 0.00000 2.54162 R5 2.65914 0.00000 0.00000 0.00000 0.00000 2.65914 R6 1.83839 -0.00000 0.00000 -0.00000 -0.00000 1.83839 R7 2.56787 0.00000 0.00000 0.00000 0.00000 2.56787 R8 2.55266 -0.00000 0.00000 -0.00000 -0.00000 2.55266 R9 2.73057 -0.00000 0.00000 -0.00000 -0.00000 2.73057 R10 2.50544 -0.00000 0.00000 -0.00000 -0.00000 2.50544 R11 2.56839 -0.00000 0.00000 -0.00000 -0.00000 2.56839 R12 2.49712 0.00000 0.00000 0.00000 0.00000 2.49712 R13 2.46813 -0.00000 0.00000 -0.00000 -0.00000 2.46813 R14 2.60553 -0.00000 0.00000 0.00000 0.00000 2.60553 R15 2.20866 -0.00000 0.00000 -0.00000 -0.00000 2.20866 R16 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04520 0.00000 0.00000 0.00000 0.00000 2.04521 R18 2.92918 -0.00000 0.00000 -0.00000 -0.00000 2.92918 R19 2.06507 0.00000 0.00000 0.00000 0.00000 2.06507 R20 2.06461 0.00000 0.00000 -0.00000 -0.00000 2.06461 R21 2.95405 0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.87267 0.00000 0.00000 0.00000 0.00000 2.87267 R23 2.88869 0.00000 0.00000 0.00000 0.00000 2.88869 R24 2.83458 -0.00000 0.00000 0.00000 0.00000 2.83458 R25 2.06816 0.00000 0.00000 0.00000 0.00000 2.06816 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59863 -0.00000 0.00000 -0.00000 -0.00000 2.59863 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76622 -0.00000 0.00000 -0.00000 -0.00000 2.76622 R32 2.69228 0.00000 0.00000 0.00000 0.00000 2.69228 R33 2.65266 -0.00000 0.00000 0.00000 0.00000 2.65266 R34 2.65124 0.00000 0.00000 0.00000 0.00000 2.65124 R35 2.61438 -0.00000 0.00000 -0.00000 -0.00000 2.61438 R36 2.05200 0.00000 0.00000 0.00000 0.00000 2.05200 R37 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R38 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R39 2.65065 0.00000 0.00000 -0.00000 -0.00000 2.65065 R40 2.61734 -0.00000 0.00000 -0.00000 -0.00000 2.61734 R41 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 R42 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R43 2.63753 -0.00000 0.00000 -0.00000 -0.00000 2.63753 R44 2.63832 0.00000 0.00000 0.00000 0.00000 2.63832 R45 2.62073 0.00000 0.00000 -0.00000 -0.00000 2.62073 R46 2.04576 -0.00000 0.00000 -0.00000 -0.00000 2.04576 R47 2.62103 -0.00000 0.00000 -0.00000 -0.00000 2.62103 R48 2.62828 0.00000 0.00000 0.00000 0.00000 2.62828 R49 2.04806 -0.00000 0.00000 -0.00000 -0.00000 2.04806 R50 2.61799 -0.00000 0.00000 -0.00000 -0.00000 2.61799 R51 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 A1 1.55895 -0.00000 0.00000 -0.00000 -0.00000 1.55895 A2 1.86166 -0.00000 0.00000 -0.00000 -0.00000 1.86166 A3 1.91421 -0.00000 0.00000 -0.00000 -0.00000 1.91421 A4 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A5 2.26357 -0.00000 0.00000 -0.00000 -0.00000 2.26357 A6 1.77476 0.00000 0.00000 0.00000 0.00000 1.77476 A7 1.77919 0.00000 0.00000 -0.00000 -0.00000 1.77919 A8 1.95605 0.00000 0.00000 0.00000 0.00000 1.95605 A9 2.02392 -0.00000 0.00000 -0.00000 -0.00000 2.02392 A10 2.11371 0.00000 0.00000 0.00000 0.00000 2.11371 A11 2.14552 0.00000 0.00000 -0.00000 -0.00000 2.14552 A12 1.93262 -0.00000 0.00000 0.00000 0.00000 1.93262 A13 2.14065 0.00000 0.00000 0.00000 0.00000 2.14065 A14 2.20986 -0.00000 0.00000 -0.00000 -0.00000 2.20986 A15 1.95746 0.00000 0.00000 0.00000 0.00000 1.95746 A16 1.90353 -0.00000 0.00000 -0.00000 -0.00000 1.90353 A17 1.86019 0.00000 0.00000 0.00000 0.00000 1.86020 A18 1.93026 -0.00000 0.00000 -0.00000 -0.00000 1.93026 A19 1.91651 0.00000 0.00000 0.00000 0.00000 1.91651 A20 1.89361 0.00000 0.00000 0.00000 0.00000 1.89361 A21 1.91680 0.00000 0.00000 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0.00003 D121 3.12684 -0.00000 0.00000 -0.00000 -0.00000 3.12684 D122 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D123 -0.01266 -0.00000 0.00000 -0.00000 -0.00000 -0.01266 D124 -3.13926 -0.00000 0.00000 -0.00000 -0.00000 -3.13926 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-4.969563D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.939813 8.026651 6.699293 2 9 0 -2.031145 10.798003 2.879481 3 9 0 2.339228 9.531540 -0.080906 4 8 0 1.112798 8.395457 4.405359 5 7 0 1.139361 11.166634 5.049076 6 7 0 2.191806 10.892249 5.863670 7 7 0 2.720437 12.545339 4.390364 8 7 0 -0.473035 7.344736 6.497175 9 7 0 3.686981 4.179660 12.063186 10 6 0 3.102584 11.749370 5.423634 11 6 0 1.479745 12.142499 4.179300 12 6 0 -0.070629 10.380659 5.126949 13 6 0 -0.040782 9.164870 4.165886 14 6 0 -1.326519 8.300511 4.374252 15 6 0 -1.317400 7.078315 3.456177 16 6 0 -1.448523 7.870898 5.806222 17 6 0 -2.169816 7.337044 8.065663 18 6 0 -0.857199 7.037960 7.785336 19 6 0 2.914971 4.669676 11.335235 20 6 0 0.108893 6.436349 8.705938 21 6 0 -0.193323 6.260260 10.065388 22 6 0 0.719792 5.682353 10.929232 23 6 0 1.971647 5.265415 10.449240 24 6 0 2.286416 5.440973 9.093671 25 6 0 1.363900 6.019270 8.237593 26 6 0 0.049697 9.655051 2.729784 27 6 0 1.163333 9.349900 1.945731 28 6 0 1.254512 9.840525 0.651795 29 6 0 0.270118 10.638352 0.087716 30 6 0 -0.845347 10.949974 0.857794 31 6 0 -0.934162 10.458126 2.149879 32 1 0 4.083097 11.803803 5.876056 33 1 0 0.795948 12.522805 3.431563 34 1 0 1.005848 7.999428 5.287475 35 1 0 -2.193027 8.923970 4.132944 36 1 0 -2.718648 7.176191 8.982329 37 1 0 -1.151402 6.589193 10.456544 38 1 0 0.477415 5.552866 11.978699 39 1 0 3.253760 5.120294 8.721617 40 1 0 1.605886 6.149327 7.188397 41 1 0 1.956460 8.738947 2.357608 42 1 0 0.379181 11.004490 -0.926504 43 1 0 -1.645887 11.570374 0.471085 44 1 0 -0.927768 11.022368 4.908534 45 1 0 -0.151394 10.034143 6.159934 46 1 0 -0.427599 6.473150 3.644140 47 1 0 -2.201500 6.458727 3.623633 48 1 0 -1.308255 7.384316 2.406794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.805938 0.000000 3 F 8.723765 5.428441 0.000000 4 O 4.671382 4.240861 4.787629 0.000000 5 N 5.405772 3.859422 5.516333 2.845083 0.000000 6 N 5.936618 5.171806 6.100102 3.086244 1.358856 7 N 7.601850 5.283321 5.405604 4.450421 2.198757 8 N 2.567266 5.238365 7.480781 2.827468 4.393599 9 N 9.353346 12.682266 13.339342 9.112721 10.222813 10 C 7.210861 5.808011 5.983431 4.030492 2.081855 11 C 6.543933 3.977882 5.070027 3.771747 1.350809 12 C 4.030613 3.011463 5.800877 2.421202 1.444956 13 C 4.014732 2.878108 4.882023 1.407157 2.485925 14 C 2.843156 2.994712 5.899285 2.441362 3.840652 15 C 3.748249 3.831199 5.648026 2.922613 5.028653 16 C 1.745217 4.180097 7.194656 2.966133 4.258202 17 C 1.713306 6.236502 9.566289 5.029276 5.892046 18 C 2.548388 6.291541 8.849455 4.141006 5.340348 19 C 8.187779 11.555095 12.421654 8.071707 9.212982 20 C 3.981242 7.586263 9.579313 4.831243 6.067132 21 C 4.689769 8.695169 10.957298 6.188776 7.142264 22 C 6.064719 9.926531 11.775482 7.076462 8.051683 23 C 6.768231 10.194759 11.367450 6.860268 8.042316 24 C 6.303352 9.271206 10.045317 5.664506 7.103356 25 C 4.991782 7.941788 9.082111 4.516120 6.059077 26 C 5.229327 2.378792 3.627284 2.350385 2.975125 27 C 6.417410 3.629542 2.350102 2.638804 3.596089 28 C 7.579891 4.083489 1.344965 4.024617 4.594334 29 C 7.799845 3.621497 2.352591 4.937886 5.064559 30 C 6.859717 2.348708 3.610351 4.790105 4.642506 31 C 5.534608 1.360590 4.068175 3.678564 3.634119 32 H 8.016599 6.882953 6.609815 4.754203 3.123373 33 H 6.696968 3.357408 4.864856 4.252490 2.138570 34 H 4.190729 4.780563 5.739755 0.972834 3.178970 35 H 2.819401 2.260393 6.218281 3.358871 4.119909 36 H 2.446313 7.129863 10.642933 6.092229 6.802819 37 H 4.402457 8.712056 11.483892 6.708654 7.445890 38 H 6.757897 10.798153 12.834729 8.114155 8.942719 39 H 7.134216 9.710672 9.888371 5.825847 7.383527 40 H 4.942363 7.307868 8.051083 3.610199 5.474277 41 H 6.582635 4.518080 2.592502 2.241212 3.715551 42 H 8.833801 4.509748 2.593530 5.981137 6.025921 43 H 7.281675 2.558388 4.510286 5.759249 5.373883 44 H 4.028581 2.320525 6.147385 3.364187 2.076918 45 H 3.477962 3.857242 6.738241 2.713302 2.045137 46 H 4.249535 4.675512 5.557432 2.578283 5.143734 47 H 3.530323 4.405916 6.616948 3.917472 5.946228 48 H 4.636823 3.521258 4.909518 3.298206 5.222874 6 7 8 9 10 6 N 0.000000 7 N 2.276573 0.000000 8 N 4.481915 6.456252 0.000000 9 N 9.258964 11.392585 7.635700 0.000000 10 C 1.325822 1.359135 5.773937 10.085916 0.000000 11 C 2.215233 1.321418 5.674894 11.420786 2.082432 12 C 2.433741 3.608108 3.355038 10.034113 3.468526 13 C 3.294049 4.370617 2.989086 10.055639 4.259380 14 C 4.616718 5.864868 2.479666 10.061626 5.710761 15 C 5.714599 6.860406 3.167270 10.369505 6.725020 16 C 4.731158 6.421470 1.306077 8.896529 5.991786 17 C 6.042516 8.034222 2.310688 7.762173 7.365266 18 C 5.276815 7.393006 1.378787 6.864361 6.592034 19 C 8.317536 10.502149 6.483930 1.168772 9.225199 20 C 5.680850 7.922379 2.458137 5.400600 6.925597 21 C 6.693176 8.955340 3.739849 4.834962 7.908174 22 C 7.414160 9.688135 4.881545 3.513993 8.532175 23 C 7.262037 9.500945 5.091057 2.593465 8.281148 24 C 6.337056 8.531206 4.240363 3.517174 7.343785 25 C 5.483327 7.696164 2.856615 4.839011 6.616301 26 C 3.992559 4.271316 4.450173 11.415872 4.578550 27 C 4.334380 4.314121 5.235841 11.638861 4.649082 28 C 5.398915 4.841679 6.586490 12.968506 5.461640 29 C 6.092535 5.305982 7.244400 14.028597 6.142413 30 C 5.855461 5.266789 6.703654 13.854240 6.088686 31 C 4.873641 4.767842 5.367012 12.611414 5.355380 32 H 2.099539 2.148022 6.405264 9.826752 1.081228 33 H 3.243805 2.150225 6.149853 12.347917 3.144379 34 H 3.179137 4.940640 2.019676 8.227355 4.298478 35 H 5.108454 6.109232 3.322942 10.953160 6.139403 36 H 6.902731 8.916140 3.353682 7.713816 8.213710 37 H 7.126558 9.341593 4.087497 5.638892 8.369828 38 H 8.297092 10.559766 5.844763 3.492012 9.394523 39 H 6.527716 8.612519 4.877016 3.498365 7.405687 40 H 4.959185 7.069666 2.495737 5.654566 6.059289 41 H 4.121234 4.382280 4.998228 10.861862 4.447107 42 H 7.028845 6.010389 8.320522 15.041672 6.949534 43 H 6.653398 5.947780 7.452876 14.745811 6.863509 44 H 3.265112 3.987147 4.031816 10.922802 4.127662 45 H 2.512907 4.205341 2.729487 9.157319 3.751335 46 H 5.596073 6.880295 2.983544 9.647290 6.592973 47 H 6.631366 7.865124 3.468407 10.540133 7.704817 48 H 6.042021 6.841131 4.174970 11.334377 6.900038 11 12 13 14 15 11 C 0.000000 12 C 2.530964 0.000000 13 C 3.343420 1.550057 0.000000 14 C 4.761721 2.543782 1.563218 0.000000 15 C 5.830341 3.905303 2.546988 1.528629 0.000000 16 C 5.428462 2.942602 2.519285 1.499998 2.483565 17 C 7.177430 4.722946 4.804372 3.907165 4.694776 18 C 6.672415 4.342736 4.276763 3.667396 4.353738 19 C 10.445590 8.948293 8.963415 8.923480 9.262509 20 C 7.411466 5.329068 5.298990 4.929403 5.477812 21 C 8.487987 6.432801 6.577549 6.151080 6.753846 22 C 9.374039 7.507685 7.645210 7.349144 7.870541 23 C 9.319249 7.659203 7.663951 7.549516 7.937718 24 C 8.349384 6.759515 6.600479 6.595694 6.888376 25 C 7.346911 5.545782 5.333548 5.231427 5.583269 26 C 3.214580 2.507466 1.520150 2.536341 3.006022 27 C 3.589924 3.564446 2.532434 3.632946 3.687218 28 C 4.218187 4.698377 3.805672 4.784355 4.702030 29 C 4.524015 5.057309 4.347330 5.137035 5.151756 30 C 4.226177 4.376070 3.844138 4.429069 4.686594 31 C 3.575276 3.100747 2.556350 3.123633 3.643680 32 H 3.125882 4.454205 5.186041 6.617584 7.573071 33 H 1.082276 2.866021 3.537665 4.818848 5.840318 34 H 4.314819 2.618174 1.926564 2.522809 3.098319 35 H 4.883680 2.759450 2.165936 1.094425 2.152017 36 H 8.084541 5.669619 5.858663 4.943329 5.701881 37 H 8.784415 6.629319 6.887668 6.320883 7.019398 38 H 10.259559 8.399668 8.622943 8.284404 8.842044 39 H 8.549336 7.186421 6.925842 7.070525 7.242528 40 H 6.707361 4.996443 4.576089 4.598479 4.830951 41 H 3.889728 3.804413 2.727683 3.877761 3.831802 42 H 5.345609 6.102113 5.430747 6.190228 6.123816 43 H 4.883417 5.057067 4.691947 5.101834 5.403449 44 H 2.753651 1.092787 2.188280 2.802314 4.220984 45 H 3.320947 1.092545 2.178095 2.752283 4.172145 46 H 6.005487 4.194613 2.768972 2.163417 1.092383 47 H 6.794526 4.709789 3.505131 2.172829 1.092503 48 H 5.792670 4.231907 2.805578 2.170400 1.093125 16 17 18 19 20 16 C 0.000000 17 C 2.431118 0.000000 18 C 2.227182 1.375136 0.000000 19 C 7.736787 6.607572 5.695596 0.000000 20 C 3.590518 2.532532 1.463822 4.231833 0.000000 21 C 4.723364 3.010795 2.498837 3.715368 1.403726 22 C 5.978005 4.391795 3.769437 2.451359 2.425850 23 C 6.328010 5.208147 4.270909 1.424694 2.807141 24 C 5.537294 4.950746 3.760907 2.452466 2.425432 25 C 4.153290 3.775346 2.485065 3.717877 1.402977 26 C 3.859059 6.226636 5.764567 10.349761 6.788075 27 C 4.890054 7.253623 6.597621 10.636518 7.436466 28 C 6.144424 8.541597 7.949912 11.984603 8.818734 29 C 6.581325 8.972154 8.572457 13.004884 9.589398 30 C 5.859307 8.170732 7.955805 12.781194 9.103667 31 C 4.508566 6.801801 6.592559 11.519234 7.761737 32 H 6.787594 7.990321 7.124965 9.058859 7.253419 33 H 5.684795 7.560605 7.195259 11.341513 8.083070 34 H 2.511882 4.271056 3.261085 7.162918 3.864406 35 H 2.112607 4.240890 4.322203 9.801207 5.692044 36 H 3.490486 1.080448 2.217407 6.599731 2.935770 37 H 4.832861 2.704211 2.724573 4.581706 2.162482 38 H 6.868914 5.050047 4.644458 2.671282 3.409885 39 H 6.178738 5.895713 4.631851 2.673730 3.409169 40 H 3.768770 4.054158 2.685664 4.593401 2.150884 41 H 4.923449 7.181460 6.345885 9.903307 7.001196 42 H 7.647843 10.040250 9.651847 14.032475 10.664188 43 H 6.495288 8.710522 8.640780 13.654699 9.861554 44 H 3.317950 5.009167 4.914924 9.819665 6.043717 45 H 2.547015 3.870423 3.480978 8.060015 4.415202 46 H 2.769583 4.830270 4.201556 8.577776 5.090283 47 H 2.706455 4.528143 4.411624 9.425910 5.582852 48 H 3.436939 5.724274 5.408523 10.243142 6.525807 21 22 23 24 25 21 C 0.000000 22 C 1.383468 0.000000 23 C 2.413329 1.404055 0.000000 24 C 2.786499 2.425255 1.402664 0.000000 25 C 2.413266 2.788065 2.414339 1.385039 0.000000 26 C 8.086702 9.135771 9.085857 7.953642 6.729190 27 C 8.792908 9.713441 9.468160 8.223994 7.121858 28 C 10.174982 11.099641 10.836782 9.575289 8.494604 29 C 10.905796 11.929065 11.795118 10.591762 9.431478 30 C 10.353663 11.473071 11.499804 10.391665 9.146259 31 C 8.990340 10.130183 10.212118 9.152060 7.876852 32 H 8.158991 8.620821 8.253650 7.353007 6.814082 33 H 9.176370 10.149514 10.163649 9.188760 8.106569 34 H 5.224095 6.105742 5.920423 4.761583 3.571054 35 H 6.803533 8.073545 8.403875 7.536942 6.159315 36 H 2.896413 4.224317 5.272737 5.298495 4.308167 37 H 1.085871 2.132407 3.392032 3.872264 3.402250 38 H 2.147337 1.084848 2.157453 3.407109 3.872888 39 H 3.871386 3.407413 2.156282 1.084902 2.148024 40 H 3.395076 3.872606 3.398261 2.143585 1.084567 41 H 8.377071 9.183945 8.805689 7.507333 6.505536 42 H 11.985707 12.999986 12.840579 11.618699 10.478682 43 H 11.061550 12.232664 12.345146 11.286343 10.009607 44 H 7.057636 8.214562 8.499914 7.681037 6.431592 45 H 5.431070 6.514848 6.756198 5.970506 4.767808 46 H 6.429046 7.417172 7.316036 6.174841 4.951292 47 H 6.750435 7.906230 8.088761 7.148323 5.847549 48 H 7.820526 8.924214 8.940270 7.836617 6.557590 26 27 28 29 30 26 C 0.000000 27 C 1.395723 0.000000 28 C 2.409153 1.386830 0.000000 29 C 2.827717 2.431082 1.386991 0.000000 30 C 2.445869 2.789021 2.383846 1.390823 0.000000 31 C 1.396136 2.381035 2.723230 2.394845 1.385383 32 H 5.548376 5.476689 6.256857 7.028653 7.085305 33 H 3.045225 3.522783 3.889989 3.874142 3.433939 34 H 3.193289 3.607746 4.994097 5.877304 5.635133 35 H 2.744659 4.028706 4.984375 5.036869 4.080140 36 H 7.273432 8.325173 9.606377 10.001671 9.151982 37 H 8.399104 9.241940 10.606257 11.221809 10.547326 38 H 10.126860 10.749344 12.136171 12.934473 12.431935 39 H 8.168972 8.256639 9.560314 10.672175 10.612613 40 H 5.881416 6.158334 7.515023 8.506191 8.314523 41 H 2.147907 1.082569 2.148489 3.406449 3.871460 42 H 3.911264 3.406214 2.147567 1.083787 2.164754 43 H 3.412504 3.872570 3.381915 2.164881 1.084114 44 H 2.751717 3.993502 4.927365 4.982237 4.052226 45 H 3.456888 4.467237 5.688027 6.116745 5.425220 46 H 3.344900 3.700182 4.808622 5.521219 5.289630 47 H 4.010404 4.743030 5.675596 6.006734 5.446128 48 H 2.665445 3.191371 3.959894 4.296293 3.915048 31 32 33 34 35 31 C 0.000000 32 H 6.392818 0.000000 33 H 2.983101 4.159069 0.000000 34 H 4.433209 4.928403 4.893813 0.000000 35 H 2.805517 7.121911 4.730489 3.524276 0.000000 36 H 7.787032 8.793603 8.470518 5.310512 5.181462 37 H 9.166053 8.693274 9.399483 5.775965 6.820857 38 H 11.075190 9.450789 11.033360 7.144045 8.947149 39 H 9.445575 7.311246 9.424579 5.013567 8.074117 40 H 7.099596 6.311253 7.442515 2.719637 5.609472 41 H 3.369632 5.127905 4.100945 3.167755 4.517111 42 H 3.389324 7.786701 4.633759 6.930847 6.045067 43 H 2.135883 7.879686 3.954000 6.555987 4.551047 44 H 2.815775 5.162897 2.721020 3.608412 2.570155 45 H 4.107679 4.598173 3.812466 2.498091 3.083738 46 H 4.285961 7.331009 6.175806 2.661737 3.059769 47 H 4.446717 8.552157 6.767172 3.928003 2.517318 48 H 3.107131 7.786804 5.646405 3.745899 2.476479 36 37 38 39 40 36 H 0.000000 37 H 2.230277 0.000000 38 H 4.672069 2.458449 0.000000 39 H 6.321735 4.957125 4.301604 0.000000 40 H 4.793145 4.298477 4.957439 2.474906 0.000000 41 H 8.257468 8.937170 10.242269 7.434934 5.492318 42 H 11.065143 12.304931 14.009786 11.660755 9.535672 43 H 9.638513 11.169873 13.158419 11.562065 9.224102 44 H 5.881848 7.105172 9.048603 8.176751 5.946740 45 H 4.767033 5.597192 7.371246 6.504092 4.386065 46 H 5.851448 6.851731 8.433911 6.415870 4.098986 47 H 5.431190 6.914362 8.820674 7.585558 5.224888 48 H 6.728312 8.090445 9.907784 8.112630 5.734208 41 42 43 44 45 41 H 0.000000 42 H 4.290208 0.000000 43 H 4.955083 2.524754 0.000000 44 H 4.476607 5.979641 4.528461 0.000000 45 H 4.536327 7.172216 6.079187 1.773513 0.000000 46 H 3.531676 6.486503 6.126516 4.748079 4.368774 47 H 4.908243 6.930196 6.031268 4.909194 4.839355 48 H 3.534941 5.202305 4.624289 4.431580 4.737718 46 47 48 46 H 0.000000 47 H 1.774078 0.000000 48 H 1.771102 1.770677 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): 0.2372761 0.0718538 0.0647782 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 3123.9164219929 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 : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-22563.chk" B after Tr= 0.000006 -0.000007 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2023. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1629 132. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2549. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2063 696. Error on total polarization charges = 0.00496 SCF Done: E(RM06L) = -1795.27804796 A.U. after 3 cycles NFock= 3 Conv=0.86D-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 0.000000296 -0.000002534 -0.000000604 2 9 -0.000001019 -0.000000595 0.000000358 3 9 0.000000277 0.000003155 0.000000635 4 8 0.000000239 0.000000855 -0.000000013 5 7 -0.000001701 0.000000681 0.000000678 6 7 -0.000001471 0.000001130 0.000001631 7 7 -0.000002642 0.000001764 0.000001842 8 7 0.000000774 -0.000000815 -0.000000669 9 7 0.000001681 -0.000000136 -0.000000969 10 6 -0.000001881 0.000001704 0.000001168 11 6 -0.000001925 0.000001403 0.000001469 12 6 -0.000001155 -0.000000312 0.000000481 13 6 -0.000000293 0.000000254 0.000000176 14 6 0.000000375 -0.000000682 -0.000000318 15 6 0.000001181 -0.000000331 -0.000000744 16 6 0.000000125 -0.000001201 -0.000000629 17 6 0.000000226 -0.000002437 -0.000000848 18 6 0.000000339 -0.000001563 -0.000000481 19 6 0.000001645 -0.000000468 -0.000000783 20 6 0.000000805 -0.000001254 -0.000000720 21 6 0.000000673 -0.000001907 -0.000000806 22 6 0.000000831 -0.000001599 -0.000000899 23 6 0.000001211 -0.000000647 -0.000000883 24 6 0.000001399 0.000000000 -0.000000816 25 6 0.000001191 -0.000000321 -0.000000712 26 6 -0.000000244 0.000000751 0.000000299 27 6 0.000000006 0.000001718 0.000000438 28 6 -0.000000136 0.000002239 0.000000606 29 6 -0.000000455 0.000001801 0.000000698 30 6 -0.000000818 0.000000819 0.000000703 31 6 -0.000000710 0.000000332 0.000000437 32 1 -0.000002148 0.000002193 0.000001737 33 1 -0.000002153 0.000000952 0.000001515 34 1 0.000000329 0.000000456 -0.000000030 35 1 -0.000000007 -0.000001164 -0.000000253 36 1 0.000000353 -0.000003132 -0.000000987 37 1 0.000000441 -0.000002633 -0.000000902 38 1 0.000000851 -0.000002144 -0.000000963 39 1 0.000001677 0.000000702 -0.000000711 40 1 0.000001231 0.000000222 -0.000000684 41 1 0.000000368 0.000002075 0.000000343 42 1 -0.000000556 0.000002207 0.000000859 43 1 -0.000001131 0.000000454 0.000000727 44 1 -0.000001449 -0.000000608 0.000000666 45 1 -0.000001065 -0.000000538 0.000000533 46 1 0.000001615 0.000000121 -0.000000815 47 1 0.000001607 -0.000000965 -0.000001107 48 1 0.000001212 -0.000000003 -0.000000651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003155 RMS 0.000001174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000301 RMS 0.000000050 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 24 DE= -1.68D-11 DEPred=-4.97D-12 R= 3.39D+00 Trust test= 3.39D+00 RLast= 5.79D-05 DXMaxT set to 1.58D-01 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00162 0.00240 0.00318 0.00389 0.00689 Eigenvalues --- 0.00817 0.00960 0.01245 0.01303 0.01622 Eigenvalues --- 0.01635 0.01805 0.01883 0.02044 0.02046 Eigenvalues --- 0.02122 0.02131 0.02151 0.02173 0.02174 Eigenvalues --- 0.02183 0.02208 0.02211 0.02216 0.02231 Eigenvalues --- 0.02237 0.02255 0.02261 0.02273 0.02321 Eigenvalues --- 0.02334 0.02431 0.02509 0.03335 0.03480 Eigenvalues --- 0.04474 0.04722 0.04871 0.05035 0.05411 Eigenvalues --- 0.05562 0.05651 0.05927 0.06555 0.06754 Eigenvalues --- 0.07640 0.08335 0.08916 0.09586 0.12673 Eigenvalues --- 0.15377 0.15655 0.15934 0.15977 0.15994 Eigenvalues --- 0.15998 0.16002 0.16004 0.16008 0.16012 Eigenvalues --- 0.16020 0.16037 0.16189 0.16450 0.16739 Eigenvalues --- 0.19231 0.19492 0.20503 0.22039 0.22275 Eigenvalues --- 0.22754 0.22993 0.23289 0.23467 0.24096 Eigenvalues --- 0.24467 0.24689 0.24900 0.24955 0.24993 Eigenvalues --- 0.25062 0.25284 0.26087 0.26116 0.26445 Eigenvalues --- 0.28232 0.29468 0.29908 0.29997 0.31529 Eigenvalues --- 0.33600 0.34072 0.34139 0.34500 0.34558 Eigenvalues --- 0.34598 0.34714 0.34957 0.35286 0.35392 Eigenvalues --- 0.35411 0.35460 0.35483 0.35518 0.35658 Eigenvalues --- 0.35714 0.36037 0.36401 0.37306 0.38383 Eigenvalues --- 0.38901 0.39595 0.41548 0.42029 0.42264 Eigenvalues --- 0.43011 0.43583 0.45195 0.45411 0.46165 Eigenvalues --- 0.46480 0.46708 0.46943 0.47185 0.47579 Eigenvalues --- 0.47904 0.49481 0.49918 0.50109 0.51633 Eigenvalues --- 0.52132 0.53259 0.53733 0.55344 0.58462 Eigenvalues --- 0.64345 0.67071 1.22925 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-2.60556884D-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= 1.61506411D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000708 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 3.29798 -0.00000 0.00000 -0.00000 -0.00000 3.29798 R2 3.23768 -0.00000 0.00000 -0.00000 -0.00000 3.23768 R3 2.57114 -0.00000 0.00000 -0.00000 -0.00000 2.57114 R4 2.54162 0.00000 0.00000 0.00000 0.00000 2.54162 R5 2.65914 -0.00000 0.00000 -0.00000 -0.00000 2.65914 R6 1.83839 0.00000 0.00000 0.00000 0.00000 1.83839 R7 2.56787 0.00000 0.00000 0.00000 0.00000 2.56787 R8 2.55266 0.00000 0.00000 0.00000 0.00000 2.55266 R9 2.73057 0.00000 0.00000 0.00000 0.00000 2.73057 R10 2.50544 0.00000 0.00000 0.00000 0.00000 2.50544 R11 2.56839 -0.00000 0.00000 -0.00000 -0.00000 2.56839 R12 2.49712 -0.00000 0.00000 -0.00000 -0.00000 2.49712 R13 2.46813 0.00000 0.00000 0.00000 0.00000 2.46813 R14 2.60553 0.00000 0.00000 0.00000 0.00000 2.60553 R15 2.20866 -0.00000 0.00000 0.00000 0.00000 2.20866 R16 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04521 -0.00000 0.00000 -0.00000 -0.00000 2.04520 R18 2.92918 0.00000 0.00000 0.00000 0.00000 2.92918 R19 2.06507 -0.00000 0.00000 -0.00000 -0.00000 2.06507 R20 2.06461 0.00000 0.00000 0.00000 0.00000 2.06461 R21 2.95405 -0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.87267 0.00000 0.00000 0.00000 0.00000 2.87267 R23 2.88869 -0.00000 0.00000 -0.00000 -0.00000 2.88869 R24 2.83458 -0.00000 0.00000 -0.00000 -0.00000 2.83458 R25 2.06816 -0.00000 0.00000 -0.00000 -0.00000 2.06816 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59863 -0.00000 0.00000 -0.00000 -0.00000 2.59863 R30 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76622 0.00000 0.00000 0.00000 0.00000 2.76622 R32 2.69228 0.00000 0.00000 0.00000 0.00000 2.69228 R33 2.65266 0.00000 0.00000 0.00000 0.00000 2.65266 R34 2.65124 0.00000 0.00000 0.00000 0.00000 2.65124 R35 2.61438 0.00000 0.00000 0.00000 0.00000 2.61438 R36 2.05200 -0.00000 0.00000 -0.00000 -0.00000 2.05200 R37 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R38 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R39 2.65065 0.00000 0.00000 0.00000 0.00000 2.65065 R40 2.61734 0.00000 0.00000 0.00000 0.00000 2.61734 R41 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 R42 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R43 2.63753 -0.00000 0.00000 -0.00000 -0.00000 2.63753 R44 2.63832 0.00000 0.00000 0.00000 0.00000 2.63832 R45 2.62073 0.00000 0.00000 0.00000 0.00000 2.62073 R46 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 R47 2.62103 -0.00000 0.00000 -0.00000 -0.00000 2.62103 R48 2.62828 0.00000 0.00000 0.00000 0.00000 2.62828 R49 2.04806 -0.00000 0.00000 -0.00000 -0.00000 2.04806 R50 2.61799 -0.00000 0.00000 -0.00000 -0.00000 2.61799 R51 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 A1 1.55895 0.00000 0.00000 0.00000 0.00000 1.55895 A2 1.86166 -0.00000 0.00000 -0.00000 -0.00000 1.86166 A3 1.91421 -0.00000 0.00000 0.00000 0.00000 1.91421 A4 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A5 2.26357 0.00000 0.00000 0.00000 0.00000 2.26357 A6 1.77476 -0.00000 0.00000 -0.00000 -0.00000 1.77476 A7 1.77919 0.00000 0.00000 0.00000 0.00000 1.77919 A8 1.95605 -0.00000 0.00000 -0.00000 -0.00000 1.95605 A9 2.02392 0.00000 0.00000 0.00000 0.00000 2.02392 A10 2.11371 -0.00000 0.00000 -0.00000 -0.00000 2.11371 A11 2.14552 0.00000 0.00000 0.00000 0.00000 2.14552 A12 1.93262 0.00000 0.00000 0.00000 0.00000 1.93262 A13 2.14065 -0.00000 0.00000 -0.00000 -0.00000 2.14065 A14 2.20986 -0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95746 0.00000 0.00000 0.00000 0.00000 1.95746 A16 1.90353 -0.00000 0.00000 -0.00000 -0.00000 1.90353 A17 1.86020 -0.00000 0.00000 -0.00000 -0.00000 1.86020 A18 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93026 A19 1.91651 0.00000 0.00000 -0.00000 -0.00000 1.91651 A20 1.89361 0.00000 0.00000 -0.00000 -0.00000 1.89361 A21 1.91680 0.00000 0.00000 -0.00000 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3.12684 -0.00000 0.00000 -0.00000 -0.00000 3.12684 D122 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D123 -0.01266 -0.00000 0.00000 -0.00000 -0.00000 -0.01266 D124 -3.13926 0.00000 0.00000 0.00000 0.00000 -3.13926 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.944497D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.939809 8.026659 6.699296 2 9 0 -2.031145 10.798001 2.879478 3 9 0 2.339232 9.531541 -0.080904 4 8 0 1.112799 8.395459 4.405360 5 7 0 1.139357 11.166638 5.049076 6 7 0 2.191803 10.892259 5.863669 7 7 0 2.720428 12.545347 4.390360 8 7 0 -0.473035 7.344734 6.497175 9 7 0 3.686978 4.179647 12.063183 10 6 0 3.102579 11.749380 5.423629 11 6 0 1.479736 12.142505 4.179299 12 6 0 -0.070631 10.380659 5.126950 13 6 0 -0.040782 9.164870 4.165887 14 6 0 -1.326517 8.300510 4.374251 15 6 0 -1.317394 7.078313 3.456178 16 6 0 -1.448522 7.870899 5.806223 17 6 0 -2.169813 7.337053 8.065666 18 6 0 -0.857198 7.037962 7.785337 19 6 0 2.914968 4.669667 11.335233 20 6 0 0.108893 6.436349 8.705938 21 6 0 -0.193320 6.260266 10.065390 22 6 0 0.719795 5.682356 10.929233 23 6 0 1.971645 5.265408 10.449238 24 6 0 2.286411 5.440960 9.093668 25 6 0 1.363896 6.019259 8.237591 26 6 0 0.049698 9.655051 2.729784 27 6 0 1.163335 9.349900 1.945732 28 6 0 1.254515 9.840525 0.651796 29 6 0 0.270120 10.638350 0.087716 30 6 0 -0.845346 10.949972 0.857792 31 6 0 -0.934161 10.458125 2.149878 32 1 0 4.083093 11.803815 5.876049 33 1 0 0.795936 12.522809 3.431564 34 1 0 1.005847 7.999427 5.287476 35 1 0 -2.193026 8.923966 4.132942 36 1 0 -2.718644 7.176203 8.982333 37 1 0 -1.151395 6.589207 10.456548 38 1 0 0.477420 5.552875 11.978701 39 1 0 3.253752 5.120273 8.721612 40 1 0 1.605880 6.149311 7.188393 41 1 0 1.956462 8.738948 2.357611 42 1 0 0.379185 11.004488 -0.926504 43 1 0 -1.645885 11.570371 0.471083 44 1 0 -0.927772 11.022366 4.908537 45 1 0 -0.151392 10.034143 6.159935 46 1 0 -0.427593 6.473149 3.644144 47 1 0 -2.201493 6.458723 3.623634 48 1 0 -1.308248 7.384311 2.406796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.805936 0.000000 3 F 8.723764 5.428441 0.000000 4 O 4.671380 4.240862 4.787628 0.000000 5 N 5.405765 3.859421 5.516333 2.845085 0.000000 6 N 5.936613 5.171805 6.100101 3.086248 1.358856 7 N 7.601843 5.283316 5.405603 4.450424 2.198757 8 N 2.567266 5.238367 7.480781 2.827468 4.393603 9 N 9.353346 12.682270 13.339341 9.112722 10.222823 10 C 7.210855 5.808007 5.983426 4.030494 2.081855 11 C 6.543924 3.977877 5.070029 3.771751 1.350809 12 C 4.030605 3.011464 5.800877 2.421202 1.444956 13 C 4.014729 2.878109 4.882023 1.407157 2.485925 14 C 2.843156 2.994714 5.899285 2.441362 3.840653 15 C 3.748254 3.831201 5.648026 2.922612 5.028653 16 C 1.745217 4.180097 7.194656 2.966132 4.258202 17 C 1.713306 6.236500 9.566288 5.029274 5.892041 18 C 2.548387 6.291542 8.849455 4.141006 5.340349 19 C 8.187779 11.555099 12.421653 8.071708 9.212991 20 C 3.981242 7.586265 9.579312 4.831243 6.067136 21 C 4.689769 8.695169 10.957296 6.188775 7.142263 22 C 6.064720 9.926533 11.775479 7.076461 8.051685 23 C 6.768232 10.194762 11.367449 6.860269 8.042324 24 C 6.303352 9.271210 10.045317 5.664509 7.103369 25 C 4.991782 7.941791 9.082112 4.516123 6.059089 26 C 5.229325 2.378792 3.627284 2.350385 2.975124 27 C 6.417408 3.629542 2.350102 2.638803 3.596089 28 C 7.579889 4.083489 1.344965 4.024617 4.594334 29 C 7.799844 3.621497 2.352591 4.937886 5.064558 30 C 6.859716 2.348708 3.610351 4.790105 4.642504 31 C 5.534606 1.360590 4.068175 3.678564 3.634118 32 H 8.016595 6.882950 6.609808 4.754205 3.123373 33 H 6.696957 3.357402 4.864862 4.252494 2.138570 34 H 4.190726 4.780563 5.739755 0.972834 3.178975 35 H 2.819401 2.260394 6.218280 3.358870 4.119910 36 H 2.446313 7.129861 10.642932 6.092226 6.802813 37 H 4.402458 8.712055 11.483889 6.708651 7.445883 38 H 6.757898 10.798153 12.834726 8.114153 8.942718 39 H 7.134216 9.710677 9.888372 5.825852 7.383544 40 H 4.942362 7.307873 8.051084 3.610205 5.474294 41 H 6.582633 4.518080 2.592502 2.241212 3.715552 42 H 8.833800 4.509748 2.593530 5.981137 6.025920 43 H 7.281674 2.558388 4.510286 5.759249 5.373881 44 H 4.028569 2.320528 6.147389 3.364187 2.076918 45 H 3.477955 3.857246 6.738241 2.713300 2.045137 46 H 4.249539 4.675515 5.557433 2.578281 5.143735 47 H 3.530330 4.405919 6.616948 3.917470 5.946228 48 H 4.636827 3.521262 4.909517 3.298204 5.222874 6 7 8 9 10 6 N 0.000000 7 N 2.276573 0.000000 8 N 4.481922 6.456256 0.000000 9 N 9.258978 11.392601 7.635701 0.000000 10 C 1.325822 1.359135 5.773943 10.085933 0.000000 11 C 2.215233 1.321418 5.674898 11.420798 2.082432 12 C 2.433741 3.608108 3.355039 10.034117 3.468526 13 C 3.294051 4.370617 2.989087 10.055641 4.259380 14 C 4.616721 5.864868 2.479666 10.061625 5.710761 15 C 5.714601 6.860406 3.167267 10.369500 6.725020 16 C 4.731161 6.421470 1.306078 8.896530 5.991787 17 C 6.042514 8.034218 2.310689 7.762174 7.365264 18 C 5.276819 7.393008 1.378787 6.864361 6.592037 19 C 8.317549 10.502164 6.483931 1.168772 9.225215 20 C 5.680857 7.922385 2.458138 5.400600 6.925605 21 C 6.693177 8.955341 3.739849 4.834962 7.908177 22 C 7.414164 9.688139 4.881545 3.513993 8.532181 23 C 7.262049 9.500957 5.091057 2.593465 8.281162 24 C 6.337074 8.531225 4.240363 3.517174 7.343805 25 C 5.483343 7.696180 2.856615 4.839011 6.616319 26 C 3.992559 4.271314 4.450174 11.415874 4.578547 27 C 4.334380 4.314120 5.235840 11.638861 4.649079 28 C 5.398914 4.841676 6.586490 12.968506 5.461635 29 C 6.092534 5.305977 7.244401 14.028598 6.142407 30 C 5.855460 5.266783 6.703655 13.854242 6.088680 31 C 4.873640 4.767838 5.367013 12.611416 5.355376 32 H 2.099539 2.148022 6.405271 9.826773 1.081228 33 H 3.243806 2.150224 6.149855 12.347927 3.144378 34 H 3.179145 4.940647 2.019675 8.227356 4.298484 35 H 5.108456 6.109230 3.322942 10.953161 6.139403 36 H 6.902726 8.916133 3.353682 7.713817 8.213706 37 H 7.126554 9.341588 4.087497 5.638892 8.369824 38 H 8.297093 10.559767 5.844764 3.492012 9.394526 39 H 6.527740 8.612543 4.877016 3.498365 7.405714 40 H 4.959209 7.069688 2.495737 5.654566 6.059313 41 H 4.121235 4.382281 4.998227 10.861862 4.447106 42 H 7.028843 6.010384 8.320522 15.041672 6.949527 43 H 6.653396 5.947773 7.452876 14.745813 6.863503 44 H 3.265112 3.987147 4.031815 10.922805 4.127663 45 H 2.512907 4.205341 2.729488 9.157321 3.751335 46 H 5.596076 6.880296 2.983540 9.647282 6.592973 47 H 6.631369 7.865124 3.468403 10.540126 7.704818 48 H 6.042022 6.841130 4.174967 11.334371 6.900037 11 12 13 14 15 11 C 0.000000 12 C 2.530964 0.000000 13 C 3.343421 1.550057 0.000000 14 C 4.761721 2.543782 1.563218 0.000000 15 C 5.830342 3.905303 2.546988 1.528629 0.000000 16 C 5.428461 2.942600 2.519285 1.499997 2.483565 17 C 7.177424 4.722940 4.804370 3.907165 4.694778 18 C 6.672415 4.342734 4.276762 3.667396 4.353737 19 C 10.445601 8.948297 8.963417 8.923480 9.262504 20 C 7.411470 5.329069 5.298990 4.929403 5.477809 21 C 8.487986 6.432797 6.577547 6.151080 6.753845 22 C 9.374041 7.507684 7.645210 7.349143 7.870539 23 C 9.319258 7.659206 7.663952 7.549515 7.937713 24 C 8.349398 6.759521 6.600482 6.595693 6.888369 25 C 7.346924 5.545788 5.333551 5.231426 5.583263 26 C 3.214580 2.507466 1.520150 2.536341 3.006023 27 C 3.589927 3.564447 2.532434 3.632945 3.687218 28 C 4.218189 4.698378 3.805672 4.784354 4.702031 29 C 4.524014 5.057310 4.347330 5.137036 5.151758 30 C 4.226174 4.376072 3.844138 4.429070 4.686596 31 C 3.575274 3.100749 2.556350 3.123633 3.643682 32 H 3.125882 4.454205 5.186041 6.617584 7.573071 33 H 1.082276 2.866021 3.537666 4.818847 5.840318 34 H 4.314825 2.618175 1.926564 2.522806 3.098314 35 H 4.883679 2.759451 2.165935 1.094425 2.152017 36 H 8.084534 5.669612 5.858660 4.943329 5.701884 37 H 8.784408 6.629312 6.887665 6.320883 7.019399 38 H 10.259558 8.399664 8.622941 8.284404 8.842043 39 H 8.549356 7.186430 6.925846 7.070524 7.242519 40 H 6.707379 4.996453 4.576094 4.598478 4.830942 41 H 3.889732 3.804413 2.727683 3.877760 3.831800 42 H 5.345608 6.102114 5.430747 6.190228 6.123817 43 H 4.883412 5.057068 4.691947 5.101834 5.403452 44 H 2.753651 1.092787 2.188280 2.802313 4.220984 45 H 3.320947 1.092545 2.178095 2.752284 4.172145 46 H 6.005489 4.194613 2.768972 2.163417 1.092383 47 H 6.794526 4.709789 3.505131 2.172829 1.092503 48 H 5.792671 4.231907 2.805577 2.170400 1.093125 16 17 18 19 20 16 C 0.000000 17 C 2.431118 0.000000 18 C 2.227182 1.375136 0.000000 19 C 7.736788 6.607573 5.695597 0.000000 20 C 3.590519 2.532532 1.463823 4.231834 0.000000 21 C 4.723365 3.010796 2.498837 3.715369 1.403726 22 C 5.978006 4.391796 3.769437 2.451360 2.425850 23 C 6.328010 5.208148 4.270910 1.424694 2.807141 24 C 5.537294 4.950747 3.760907 2.452466 2.425432 25 C 4.153290 3.775346 2.485065 3.717877 1.402977 26 C 3.859059 6.226635 5.764567 10.349762 6.788075 27 C 4.890054 7.253621 6.597621 10.636519 7.436465 28 C 6.144424 8.541596 7.949912 11.984603 8.818734 29 C 6.581325 8.972153 8.572456 13.004885 9.589398 30 C 5.859307 8.170731 7.955805 12.781195 9.103667 31 C 4.508566 6.801800 6.592559 11.519236 7.761738 32 H 6.787596 7.990320 7.124970 9.058878 7.253429 33 H 5.684793 7.560598 7.195258 11.341522 8.083072 34 H 2.511880 4.271054 3.261083 7.162920 3.864405 35 H 2.112607 4.240891 4.322203 9.801208 5.692045 36 H 3.490486 1.080448 2.217407 6.599731 2.935770 37 H 4.832861 2.704212 2.724574 4.581707 2.162482 38 H 6.868914 5.050048 4.644458 2.671283 3.409885 39 H 6.178739 5.895713 4.631852 2.673731 3.409170 40 H 3.768770 4.054157 2.685664 4.593402 2.150884 41 H 4.923449 7.181459 6.345884 9.903307 7.001195 42 H 7.647843 10.040249 9.651847 14.032475 10.664188 43 H 6.495288 8.710521 8.640780 13.654701 9.861555 44 H 3.317946 5.009157 4.914919 9.819667 6.043714 45 H 2.547015 3.870417 3.480976 8.060017 4.415201 46 H 2.769582 4.830271 4.201554 8.577768 5.090278 47 H 2.706455 4.528147 4.411623 9.425904 5.582849 48 H 3.436939 5.724277 5.408522 10.243137 6.525804 21 22 23 24 25 21 C 0.000000 22 C 1.383468 0.000000 23 C 2.413329 1.404055 0.000000 24 C 2.786499 2.425255 1.402664 0.000000 25 C 2.413267 2.788065 2.414339 1.385039 0.000000 26 C 8.086701 9.135770 9.085858 7.953645 6.729193 27 C 8.792906 9.713439 9.468160 8.223995 7.121859 28 C 10.174980 11.099640 10.836782 9.575290 8.494605 29 C 10.905795 11.929064 11.795119 10.591764 9.431479 30 C 10.353663 11.473071 11.499806 10.391668 9.146262 31 C 8.990339 10.130183 10.212120 9.152063 7.876855 32 H 8.158996 8.620829 8.253667 7.353031 6.814102 33 H 9.176368 10.149514 10.163656 9.188772 8.106580 34 H 5.224093 6.105741 5.920424 4.761586 3.571057 35 H 6.803533 8.073546 8.403876 7.536942 6.159315 36 H 2.896414 4.224318 5.272738 5.298495 4.308166 37 H 1.085871 2.132408 3.392032 3.872264 3.402250 38 H 2.147337 1.084848 2.157453 3.407109 3.872888 39 H 3.871386 3.407414 2.156282 1.084902 2.148024 40 H 3.395076 3.872606 3.398261 2.143585 1.084567 41 H 8.377069 9.183943 8.805688 7.507333 6.505537 42 H 11.985706 12.999985 12.840579 11.618701 10.478683 43 H 11.061550 12.232664 12.345147 11.286346 10.009609 44 H 7.057630 8.214558 8.499914 7.681041 6.431595 45 H 5.431066 6.514846 6.756200 5.970511 4.767813 46 H 6.429044 7.417168 7.316029 6.174831 4.951283 47 H 6.750434 7.906229 8.088755 7.148314 5.847541 48 H 7.820525 8.924212 8.940265 7.836610 6.557583 26 27 28 29 30 26 C 0.000000 27 C 1.395723 0.000000 28 C 2.409153 1.386830 0.000000 29 C 2.827717 2.431082 1.386991 0.000000 30 C 2.445869 2.789021 2.383846 1.390823 0.000000 31 C 1.396136 2.381035 2.723230 2.394845 1.385383 32 H 5.548373 5.476685 6.256851 7.028646 7.085298 33 H 3.045226 3.522787 3.889994 3.874143 3.433937 34 H 3.193289 3.607746 4.994096 5.877304 5.635132 35 H 2.744658 4.028705 4.984375 5.036869 4.080140 36 H 7.273430 8.325171 9.606376 10.001669 9.151980 37 H 8.399102 9.241937 10.606254 11.221807 10.547324 38 H 10.126859 10.749342 12.136169 12.934472 12.431934 39 H 8.168976 8.256642 9.560317 10.672178 10.612617 40 H 5.881421 6.158337 7.515026 8.506194 8.314527 41 H 2.147907 1.082570 2.148489 3.406449 3.871460 42 H 3.911264 3.406214 2.147567 1.083787 2.164754 43 H 3.412504 3.872570 3.381914 2.164881 1.084114 44 H 2.751720 3.993505 4.927369 4.982241 4.052230 45 H 3.456889 4.467237 5.688027 6.116746 5.425222 46 H 3.344901 3.700183 4.808623 5.521221 5.289633 47 H 4.010405 4.743029 5.675597 6.006736 5.446130 48 H 2.665446 3.191370 3.959894 4.296295 3.915051 31 32 33 34 35 31 C 0.000000 32 H 6.392813 0.000000 33 H 2.983099 4.159069 0.000000 34 H 4.433209 4.928410 4.893818 0.000000 35 H 2.805517 7.121911 4.730486 3.524274 0.000000 36 H 7.787030 8.793601 8.470509 5.310509 5.181462 37 H 9.166051 8.693272 9.399476 5.775961 6.820857 38 H 11.075189 9.450793 11.033358 7.144044 8.947150 39 H 9.445579 7.311277 9.424596 5.013571 8.074117 40 H 7.099600 6.311279 7.442530 2.719643 5.609472 41 H 3.369632 5.127902 4.100951 3.167754 4.517110 42 H 3.389324 7.786693 4.633761 6.930847 6.045067 43 H 2.135883 7.879679 3.953996 6.555987 4.551047 44 H 2.815779 5.162897 2.721020 3.608411 2.570155 45 H 4.107681 4.598173 3.812467 2.498090 3.083742 46 H 4.285963 7.331009 6.175808 2.661731 3.059769 47 H 4.446718 8.552158 6.767172 3.927998 2.517318 48 H 3.107134 7.786802 5.646407 3.745894 2.476479 36 37 38 39 40 36 H 0.000000 37 H 2.230279 0.000000 38 H 4.672071 2.458450 0.000000 39 H 6.321736 4.957125 4.301604 0.000000 40 H 4.793145 4.298478 4.957440 2.474906 0.000000 41 H 8.257466 8.937167 10.242266 7.434937 5.492321 42 H 11.065142 12.304928 14.009785 11.660758 9.535674 43 H 9.638512 11.169872 13.158418 11.562069 9.224106 44 H 5.881837 7.105162 9.048598 8.176759 5.946747 45 H 4.767026 5.597184 7.371242 6.504100 4.386074 46 H 5.851450 6.851731 8.433908 6.415859 4.098973 47 H 5.431195 6.914365 8.820674 7.585547 5.224876 48 H 6.728315 8.090446 9.907782 8.112621 5.734199 41 42 43 44 45 41 H 0.000000 42 H 4.290208 0.000000 43 H 4.955083 2.524754 0.000000 44 H 4.476609 5.979646 4.528465 0.000000 45 H 4.536325 7.172217 6.079190 1.773513 0.000000 46 H 3.531675 6.486505 6.126519 4.748078 4.368772 47 H 4.908241 6.930197 6.031270 4.909193 4.839356 48 H 3.534939 5.202307 4.624292 4.431581 4.737719 46 47 48 46 H 0.000000 47 H 1.774078 0.000000 48 H 1.771102 1.770677 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): 0.2372762 0.0718538 0.0647782 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 3123.9163152317 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 : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-22563.chk" B after Tr= -0.000003 0.000003 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2550. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2556 450. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2550. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1274 220. Error on total polarization charges = 0.00496 SCF Done: E(RM06L) = -1795.27804796 A.U. after 4 cycles NFock= 4 Conv=0.23D-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 -0.000000027 -0.000002439 -0.000000726 2 9 -0.000001026 -0.000000622 0.000000439 3 9 0.000000238 0.000003154 0.000000661 4 8 0.000000271 0.000000783 0.000000144 5 7 -0.000001634 0.000000765 0.000001302 6 7 -0.000001494 0.000000888 0.000000694 7 7 -0.000002193 0.000001995 0.000001707 8 7 0.000000463 -0.000000912 -0.000000414 9 7 0.000001683 -0.000000139 -0.000000970 10 6 -0.000002149 0.000001778 0.000001828 11 6 -0.000002217 0.000000848 0.000001358 12 6 -0.000001067 -0.000000087 0.000000617 13 6 -0.000000142 0.000000274 0.000000216 14 6 0.000000318 -0.000000678 -0.000000352 15 6 0.000001258 -0.000000373 -0.000000731 16 6 0.000000493 -0.000001323 -0.000000368 17 6 0.000000418 -0.000002502 -0.000000816 18 6 0.000000747 -0.000001516 -0.000000850 19 6 0.000001453 -0.000000347 -0.000000957 20 6 0.000000820 -0.000001251 -0.000000767 21 6 0.000000741 -0.000001898 -0.000000922 22 6 0.000000981 -0.000001635 -0.000000945 23 6 0.000001267 -0.000000671 -0.000000856 24 6 0.000001304 0.000000004 -0.000000734 25 6 0.000001097 -0.000000310 -0.000000684 26 6 -0.000000273 0.000000747 0.000000377 27 6 0.000000092 0.000001701 0.000000401 28 6 -0.000000108 0.000002245 0.000000604 29 6 -0.000000459 0.000001784 0.000000699 30 6 -0.000000782 0.000000824 0.000000620 31 6 -0.000000735 0.000000367 0.000000461 32 1 -0.000002095 0.000002245 0.000001713 33 1 -0.000002237 0.000001030 0.000001369 34 1 0.000000389 0.000000523 -0.000000133 35 1 -0.000000094 -0.000001118 -0.000000278 36 1 0.000000257 -0.000003146 -0.000000884 37 1 0.000000417 -0.000002639 -0.000000893 38 1 0.000000843 -0.000002141 -0.000000999 39 1 0.000001612 0.000000737 -0.000000690 40 1 0.000001213 0.000000206 -0.000000540 41 1 0.000000336 0.000002098 0.000000323 42 1 -0.000000560 0.000002209 0.000000865 43 1 -0.000001143 0.000000459 0.000000732 44 1 -0.000001525 -0.000000594 0.000000613 45 1 -0.000001079 -0.000000526 0.000000369 46 1 0.000001548 0.000000167 -0.000000828 47 1 0.000001576 -0.000000975 -0.000001106 48 1 0.000001206 0.000000010 -0.000000665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003154 RMS 0.000001172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000042 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 25 DE= 4.91D-11 DEPred=-2.94D-12 R=-1.67D+01 Trust test=-1.67D+01 RLast= 2.43D-05 DXMaxT set to 7.89D-02 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00164 0.00236 0.00320 0.00389 0.00680 Eigenvalues --- 0.00811 0.00959 0.01247 0.01310 0.01621 Eigenvalues --- 0.01634 0.01805 0.01883 0.02044 0.02046 Eigenvalues --- 0.02122 0.02131 0.02151 0.02173 0.02174 Eigenvalues --- 0.02184 0.02208 0.02212 0.02216 0.02232 Eigenvalues --- 0.02237 0.02255 0.02261 0.02273 0.02321 Eigenvalues --- 0.02332 0.02429 0.02514 0.03325 0.03489 Eigenvalues --- 0.04459 0.04714 0.04865 0.05035 0.05410 Eigenvalues --- 0.05560 0.05650 0.05930 0.06552 0.06752 Eigenvalues --- 0.07638 0.08335 0.08906 0.09569 0.12674 Eigenvalues --- 0.15392 0.15660 0.15932 0.15983 0.15995 Eigenvalues --- 0.15998 0.16001 0.16003 0.16008 0.16015 Eigenvalues --- 0.16020 0.16040 0.16189 0.16455 0.16743 Eigenvalues --- 0.19232 0.19482 0.20502 0.22040 0.22266 Eigenvalues --- 0.22736 0.22984 0.23305 0.23463 0.24098 Eigenvalues --- 0.24476 0.24693 0.24890 0.24955 0.24994 Eigenvalues --- 0.25065 0.25283 0.26073 0.26092 0.26413 Eigenvalues --- 0.28311 0.29472 0.29911 0.30002 0.31586 Eigenvalues --- 0.33597 0.34100 0.34184 0.34498 0.34557 Eigenvalues --- 0.34602 0.34726 0.34957 0.35288 0.35392 Eigenvalues --- 0.35411 0.35464 0.35484 0.35519 0.35658 Eigenvalues --- 0.35716 0.36035 0.36438 0.37332 0.38377 Eigenvalues --- 0.38901 0.39614 0.41544 0.41966 0.42263 Eigenvalues --- 0.43028 0.43563 0.45196 0.45425 0.46329 Eigenvalues --- 0.46509 0.46724 0.46942 0.47198 0.47579 Eigenvalues --- 0.47904 0.49481 0.49868 0.50157 0.51551 Eigenvalues --- 0.52080 0.53293 0.53745 0.55276 0.58433 Eigenvalues --- 0.64295 0.67019 1.22891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-2.08172164D-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= 1.63906547D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000240 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 3.29798 0.00000 0.00000 0.00000 0.00000 3.29798 R2 3.23768 0.00000 0.00000 0.00000 0.00000 3.23768 R3 2.57114 0.00000 0.00000 0.00000 0.00000 2.57114 R4 2.54162 0.00000 0.00000 -0.00000 -0.00000 2.54162 R5 2.65914 0.00000 0.00000 0.00000 0.00000 2.65914 R6 1.83839 -0.00000 0.00000 -0.00000 -0.00000 1.83839 R7 2.56787 -0.00000 0.00000 -0.00000 -0.00000 2.56787 R8 2.55266 -0.00000 0.00000 -0.00000 -0.00000 2.55266 R9 2.73057 -0.00000 0.00000 -0.00000 -0.00000 2.73057 R10 2.50544 -0.00000 0.00000 -0.00000 -0.00000 2.50544 R11 2.56839 0.00000 0.00000 0.00000 0.00000 2.56839 R12 2.49712 0.00000 0.00000 0.00000 0.00000 2.49712 R13 2.46813 -0.00000 0.00000 -0.00000 -0.00000 2.46813 R14 2.60553 -0.00000 0.00000 -0.00000 -0.00000 2.60553 R15 2.20866 -0.00000 0.00000 -0.00000 -0.00000 2.20866 R16 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04520 0.00000 0.00000 0.00000 0.00000 2.04521 R18 2.92918 -0.00000 0.00000 -0.00000 -0.00000 2.92918 R19 2.06507 0.00000 0.00000 0.00000 0.00000 2.06507 R20 2.06461 -0.00000 0.00000 -0.00000 -0.00000 2.06461 R21 2.95405 0.00000 0.00000 0.00000 0.00000 2.95405 R22 2.87267 -0.00000 0.00000 -0.00000 -0.00000 2.87267 R23 2.88869 -0.00000 0.00000 0.00000 0.00000 2.88869 R24 2.83458 0.00000 0.00000 0.00000 0.00000 2.83458 R25 2.06816 0.00000 0.00000 0.00000 0.00000 2.06816 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59863 0.00000 0.00000 0.00000 0.00000 2.59863 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76622 -0.00000 0.00000 -0.00000 -0.00000 2.76622 R32 2.69228 -0.00000 0.00000 -0.00000 -0.00000 2.69228 R33 2.65266 -0.00000 0.00000 -0.00000 -0.00000 2.65266 R34 2.65124 -0.00000 0.00000 -0.00000 -0.00000 2.65124 R35 2.61438 -0.00000 0.00000 -0.00000 -0.00000 2.61438 R36 2.05200 0.00000 0.00000 0.00000 0.00000 2.05200 R37 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R38 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R39 2.65065 -0.00000 0.00000 -0.00000 -0.00000 2.65065 R40 2.61734 -0.00000 0.00000 -0.00000 -0.00000 2.61734 R41 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 R42 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R43 2.63753 0.00000 0.00000 0.00000 0.00000 2.63753 R44 2.63832 0.00000 0.00000 0.00000 0.00000 2.63832 R45 2.62073 -0.00000 0.00000 -0.00000 -0.00000 2.62073 R46 2.04576 -0.00000 0.00000 -0.00000 -0.00000 2.04576 R47 2.62103 -0.00000 0.00000 -0.00000 -0.00000 2.62103 R48 2.62828 0.00000 0.00000 0.00000 0.00000 2.62828 R49 2.04806 -0.00000 0.00000 -0.00000 -0.00000 2.04806 R50 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R51 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 A1 1.55895 -0.00000 0.00000 -0.00000 -0.00000 1.55895 A2 1.86166 0.00000 0.00000 0.00000 0.00000 1.86166 A3 1.91421 0.00000 0.00000 -0.00000 -0.00000 1.91421 A4 2.10183 0.00000 0.00000 -0.00000 -0.00000 2.10183 A5 2.26357 -0.00000 0.00000 -0.00000 -0.00000 2.26357 A6 1.77476 0.00000 0.00000 0.00000 0.00000 1.77476 A7 1.77919 -0.00000 0.00000 -0.00000 -0.00000 1.77919 A8 1.95605 -0.00000 0.00000 -0.00000 -0.00000 1.95605 A9 2.02392 -0.00000 0.00000 -0.00000 -0.00000 2.02392 A10 2.11371 0.00000 0.00000 0.00000 0.00000 2.11371 A11 2.14552 -0.00000 0.00000 -0.00000 -0.00000 2.14552 A12 1.93262 -0.00000 0.00000 -0.00000 -0.00000 1.93262 A13 2.14065 0.00000 0.00000 0.00000 0.00000 2.14065 A14 2.20986 -0.00000 0.00000 -0.00000 -0.00000 2.20986 A15 1.95746 -0.00000 0.00000 -0.00000 -0.00000 1.95746 A16 1.90353 0.00000 0.00000 0.00000 0.00000 1.90353 A17 1.86020 0.00000 0.00000 0.00000 0.00000 1.86020 A18 1.93026 0.00000 0.00000 -0.00000 -0.00000 1.93026 A19 1.91651 0.00000 0.00000 0.00000 0.00000 1.91652 A20 1.89361 -0.00000 0.00000 0.00000 0.00000 1.89361 A21 1.91680 0.00000 0.00000 0.00000 0.00000 1.91680 A22 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A23 1.86324 0.00000 0.00000 0.00000 0.00000 1.86324 A24 1.91263 0.00000 0.00000 -0.00000 -0.00000 1.91263 A25 1.91130 -0.00000 0.00000 -0.00000 -0.00000 1.91130 A26 1.93176 -0.00000 0.00000 -0.00000 -0.00000 1.93176 A27 1.93599 -0.00000 0.00000 0.00000 0.00000 1.93599 A28 1.93105 0.00000 0.00000 0.00000 0.00000 1.93105 A29 1.88266 -0.00000 0.00000 0.00000 0.00000 1.88266 A30 1.92286 -0.00000 0.00000 -0.00000 -0.00000 1.92286 A31 1.90474 -0.00000 0.00000 -0.00000 -0.00000 1.90474 A32 1.88520 0.00000 0.00000 -0.00000 -0.00000 1.88520 A33 1.92245 -0.00000 0.00000 -0.00000 -0.00000 1.92245 A34 1.93537 -0.00000 0.00000 0.00000 0.00000 1.93537 A35 1.93135 0.00000 0.00000 -0.00000 -0.00000 1.93135 A36 1.89506 0.00000 0.00000 0.00000 0.00000 1.89506 A37 1.88962 -0.00000 0.00000 0.00000 0.00000 1.88962 A38 1.88880 -0.00000 0.00000 -0.00000 -0.00000 1.88880 A39 1.98608 0.00000 0.00000 0.00000 0.00000 1.98608 A40 2.13230 -0.00000 0.00000 -0.00000 -0.00000 2.13230 A41 2.16478 -0.00000 0.00000 0.00000 0.00000 2.16478 A42 1.93259 0.00000 0.00000 0.00000 0.00000 1.93259 A43 2.10394 -0.00000 0.00000 -0.00000 -0.00000 2.10394 A44 2.24650 -0.00000 0.00000 -0.00000 -0.00000 2.24650 A45 1.99108 0.00000 0.00000 0.00000 0.00000 1.99108 A46 2.08877 0.00000 0.00000 0.00000 0.00000 2.08877 A47 2.20329 -0.00000 0.00000 -0.00000 -0.00000 2.20329 A48 2.11593 -0.00000 0.00000 -0.00000 -0.00000 2.11593 A49 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A50 2.06984 0.00000 0.00000 0.00000 0.00000 2.06984 A51 2.11182 -0.00000 0.00000 -0.00000 -0.00000 2.11182 A52 2.09534 0.00000 0.00000 -0.00000 -0.00000 2.09534 A53 2.07597 0.00000 0.00000 0.00000 0.00000 2.07597 A54 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A55 2.10185 0.00000 0.00000 0.00000 0.00000 2.10185 A56 2.08802 0.00000 0.00000 0.00000 0.00000 2.08802 A57 2.09662 -0.00000 0.00000 -0.00000 -0.00000 2.09662 A58 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A59 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A60 2.09454 0.00000 0.00000 0.00000 0.00000 2.09454 A61 2.08808 -0.00000 0.00000 -0.00000 -0.00000 2.08808 A62 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A63 2.11017 -0.00000 0.00000 -0.00000 -0.00000 2.11017 A64 2.07930 0.00000 0.00000 0.00000 0.00000 2.07930 A65 2.09369 0.00000 0.00000 -0.00000 -0.00000 2.09369 A66 2.10329 0.00000 0.00000 0.00000 0.00000 2.10329 A67 2.13641 -0.00000 0.00000 -0.00000 -0.00000 2.13641 A68 2.04284 0.00000 0.00000 0.00000 0.00000 2.04284 A69 2.09352 -0.00000 0.00000 -0.00000 -0.00000 2.09352 A70 2.08774 0.00000 0.00000 0.00000 0.00000 2.08774 A71 2.10188 0.00000 0.00000 0.00000 0.00000 2.10188 A72 2.07149 -0.00000 0.00000 -0.00000 -0.00000 2.07149 A73 2.07487 -0.00000 0.00000 -0.00000 -0.00000 2.07487 A74 2.13683 0.00000 0.00000 0.00000 0.00000 2.13683 A75 2.06340 0.00000 0.00000 0.00000 0.00000 2.06340 A76 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A77 2.12135 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-0.01253 D11 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D12 -3.06185 -0.00000 0.00000 -0.00000 -0.00000 -3.06186 D13 0.08983 0.00000 0.00000 0.00000 0.00000 0.08983 D14 -1.58008 0.00000 0.00000 0.00000 0.00000 -1.58008 D15 2.55882 0.00000 0.00000 0.00000 0.00000 2.55883 D16 0.51778 0.00000 0.00000 0.00000 0.00000 0.51778 D17 1.46073 -0.00000 0.00000 -0.00000 -0.00000 1.46073 D18 -0.68355 0.00000 0.00000 -0.00000 -0.00000 -0.68355 D19 -2.72460 -0.00000 0.00000 -0.00000 -0.00000 -2.72460 D20 -0.00485 -0.00000 0.00000 -0.00000 -0.00000 -0.00485 D21 3.12901 -0.00000 0.00000 -0.00000 -0.00000 3.12900 D22 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D23 -3.13597 -0.00000 0.00000 -0.00000 -0.00000 -3.13597 D24 0.00874 0.00000 0.00000 0.00000 0.00000 0.00874 D25 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D26 -0.00369 -0.00000 0.00000 -0.00000 -0.00000 -0.00369 D27 -3.13809 -0.00000 0.00000 0.00000 0.00000 -3.13809 D28 0.00748 0.00000 0.00000 0.00000 0.00000 0.00748 D29 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D30 0.94862 -0.00000 0.00000 -0.00000 -0.00000 0.94862 D31 3.06899 0.00000 0.00000 -0.00000 -0.00000 3.06899 D32 -1.09213 -0.00000 0.00000 -0.00000 -0.00000 -1.09214 D33 3.07773 -0.00000 0.00000 -0.00000 -0.00000 3.07772 D34 -1.08509 0.00000 0.00000 -0.00000 -0.00000 -1.08509 D35 1.03697 -0.00000 0.00000 -0.00000 -0.00000 1.03697 D36 -1.11618 -0.00000 0.00000 -0.00000 -0.00000 -1.11618 D37 1.00419 0.00000 0.00000 -0.00000 -0.00000 1.00419 D38 3.12625 -0.00000 0.00000 -0.00000 -0.00000 3.12625 D39 -1.01123 0.00000 0.00000 -0.00000 -0.00000 -1.01123 D40 1.12826 -0.00000 0.00000 -0.00000 -0.00000 1.12826 D41 -3.09637 0.00000 0.00000 -0.00000 -0.00000 -3.09637 D42 -3.12511 -0.00000 0.00000 -0.00000 -0.00000 -3.12511 D43 -0.98561 -0.00000 0.00000 -0.00000 -0.00000 -0.98562 D44 1.07294 -0.00000 0.00000 -0.00000 -0.00000 1.07294 D45 1.04836 0.00000 0.00000 -0.00000 -0.00000 1.04836 D46 -3.09533 0.00000 0.00000 -0.00000 -0.00000 -3.09533 D47 -1.03677 0.00000 0.00000 -0.00000 -0.00000 -1.03677 D48 -0.03643 0.00000 0.00000 -0.00000 -0.00000 -0.03643 D49 -3.13832 0.00000 0.00000 -0.00000 -0.00000 -3.13832 D50 2.03779 0.00000 0.00000 0.00000 0.00000 2.03779 D51 -1.06410 0.00000 0.00000 0.00000 0.00000 -1.06410 D52 -2.13490 -0.00000 0.00000 -0.00000 -0.00000 -2.13490 D53 1.04640 -0.00000 0.00000 -0.00000 -0.00000 1.04640 D54 1.01358 0.00000 0.00000 0.00000 0.00000 1.01358 D55 3.11177 0.00000 0.00000 0.00000 0.00000 3.11177 D56 -1.07523 0.00000 0.00000 0.00000 0.00000 -1.07523 D57 -1.13065 -0.00000 0.00000 -0.00000 -0.00000 -1.13065 D58 0.96753 -0.00000 0.00000 -0.00000 -0.00000 0.96753 D59 3.06372 -0.00000 0.00000 -0.00000 -0.00000 3.06372 D60 3.08543 0.00000 0.00000 0.00000 0.00000 3.08543 D61 -1.09957 0.00000 0.00000 0.00000 0.00000 -1.09957 D62 0.99662 0.00000 0.00000 0.00000 0.00000 0.99662 D63 2.31057 0.00000 0.00000 0.00000 0.00000 2.31057 D64 -0.83880 0.00000 0.00000 0.00000 0.00000 -0.83879 D65 -1.82549 0.00000 0.00000 0.00000 0.00000 -1.82549 D66 1.30834 -0.00000 0.00000 0.00000 0.00000 1.30834 D67 0.25357 -0.00000 0.00000 0.00000 0.00000 0.25357 D68 -2.89580 -0.00000 0.00000 0.00000 0.00000 -2.89579 D69 -0.00782 -0.00000 0.00000 -0.00000 -0.00000 -0.00782 D70 -3.13929 -0.00000 0.00000 -0.00000 -0.00000 -3.13929 D71 3.11496 -0.00000 0.00000 -0.00000 -0.00000 3.11496 D72 -0.01651 -0.00000 0.00000 -0.00000 -0.00000 -0.01651 D73 3.00489 -0.00000 0.00000 -0.00000 -0.00000 3.00489 D74 -0.13936 -0.00000 0.00000 -0.00000 -0.00000 -0.13937 D75 -0.14734 -0.00000 0.00000 -0.00000 -0.00000 -0.14734 D76 2.99159 -0.00000 0.00000 -0.00000 -0.00000 2.99159 D77 3.13344 -0.00000 0.00000 -0.00000 -0.00000 3.13344 D78 -0.01994 -0.00000 0.00000 -0.00000 -0.00000 -0.01994 D79 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D80 3.12427 0.00000 0.00000 -0.00000 -0.00000 3.12427 D81 -3.13484 0.00000 0.00000 0.00000 0.00000 -3.13484 D82 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D83 0.00416 -0.00000 0.00000 -0.00000 -0.00000 0.00416 D84 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D85 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D86 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D87 -3.12714 -0.00000 0.00000 0.00000 0.00000 -3.12714 D88 0.00912 0.00000 0.00000 0.00000 0.00000 0.00912 D89 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D90 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D91 0.00540 -0.00000 0.00000 -0.00000 -0.00000 0.00540 D92 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13491 D93 3.14013 -0.00000 0.00000 -0.00000 -0.00000 3.14013 D94 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D95 -0.00275 -0.00000 0.00000 -0.00000 -0.00000 -0.00275 D96 3.14041 -0.00000 0.00000 -0.00000 -0.00000 3.14041 D97 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D98 -3.13534 -0.00000 0.00000 -0.00000 -0.00000 -3.13534 D99 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D100 0.00469 -0.00000 0.00000 -0.00000 -0.00000 0.00469 D101 -3.10389 -0.00000 0.00000 -0.00000 -0.00000 -3.10389 D102 0.02625 -0.00000 0.00000 -0.00000 -0.00000 0.02625 D103 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D104 3.13020 -0.00000 0.00000 -0.00000 -0.00000 3.13020 D105 -0.02370 0.00000 0.00000 -0.00000 -0.00000 -0.02370 D106 3.10266 0.00000 0.00000 0.00000 0.00000 3.10266 D107 -3.12688 0.00000 0.00000 -0.00000 -0.00000 -3.12688 D108 -0.00052 0.00000 0.00000 0.00000 0.00000 -0.00052 D109 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D110 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D111 0.01069 0.00000 0.00000 0.00000 0.00000 0.01069 D112 -3.12936 -0.00000 0.00000 -0.00000 -0.00000 -3.12936 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D115 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D116 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D117 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D118 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D119 -3.13942 -0.00000 0.00000 -0.00000 -0.00000 -3.13942 D120 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D121 3.12684 0.00000 0.00000 0.00000 0.00000 3.12684 D122 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D123 -0.01266 -0.00000 0.00000 0.00000 0.00000 -0.01266 D124 -3.13926 -0.00000 0.00000 -0.00000 -0.00000 -3.13926 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=-2.285516D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.939811 8.026655 6.699295 2 9 0 -2.031145 10.798001 2.879480 3 9 0 2.339230 9.531542 -0.080905 4 8 0 1.112799 8.395459 4.405360 5 7 0 1.139358 11.166637 5.049076 6 7 0 2.191805 10.892254 5.863668 7 7 0 2.720431 12.545345 4.390362 8 7 0 -0.473034 7.344734 6.497175 9 7 0 3.686978 4.179651 12.063185 10 6 0 3.102581 11.749377 5.423631 11 6 0 1.479739 12.142502 4.179299 12 6 0 -0.070630 10.380660 5.126949 13 6 0 -0.040781 9.164870 4.165887 14 6 0 -1.326517 8.300510 4.374252 15 6 0 -1.317395 7.078314 3.456177 16 6 0 -1.448522 7.870898 5.806222 17 6 0 -2.169814 7.337048 8.065664 18 6 0 -0.857198 7.037961 7.785336 19 6 0 2.914969 4.669670 11.335234 20 6 0 0.108893 6.436349 8.705938 21 6 0 -0.193321 6.260266 10.065390 22 6 0 0.719794 5.682357 10.929233 23 6 0 1.971645 5.265411 10.449239 24 6 0 2.286412 5.440962 9.093669 25 6 0 1.363897 6.019261 8.237592 26 6 0 0.049698 9.655052 2.729784 27 6 0 1.163334 9.349901 1.945731 28 6 0 1.254513 9.840526 0.651796 29 6 0 0.270118 10.638351 0.087717 30 6 0 -0.845347 10.949972 0.857793 31 6 0 -0.934161 10.458125 2.149879 32 1 0 4.083094 11.803811 5.876053 33 1 0 0.795941 12.522807 3.431563 34 1 0 1.005849 7.999429 5.287476 35 1 0 -2.193026 8.923967 4.132943 36 1 0 -2.718646 7.176196 8.982331 37 1 0 -1.151396 6.589206 10.456547 38 1 0 0.477419 5.552876 11.978701 39 1 0 3.253753 5.120276 8.721613 40 1 0 1.605881 6.149312 7.188394 41 1 0 1.956462 8.738949 2.357609 42 1 0 0.379182 11.004489 -0.926504 43 1 0 -1.645887 11.570371 0.471084 44 1 0 -0.927770 11.022367 4.908535 45 1 0 -0.151393 10.034144 6.159934 46 1 0 -0.427594 6.473149 3.644142 47 1 0 -2.201495 6.458725 3.623633 48 1 0 -1.308250 7.384313 2.406795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.805935 0.000000 3 F 8.723764 5.428441 0.000000 4 O 4.671381 4.240861 4.787629 0.000000 5 N 5.405768 3.859421 5.516333 2.845084 0.000000 6 N 5.936616 5.171805 6.100101 3.086244 1.358856 7 N 7.601846 5.283318 5.405604 4.450422 2.198757 8 N 2.567266 5.238365 7.480781 2.827469 4.393602 9 N 9.353346 12.682267 13.339343 9.112722 10.222820 10 C 7.210858 5.808008 5.983429 4.030493 2.081855 11 C 6.543929 3.977879 5.070027 3.771748 1.350809 12 C 4.030608 3.011463 5.800877 2.421202 1.444956 13 C 4.014730 2.878108 4.882023 1.407157 2.485925 14 C 2.843156 2.994712 5.899285 2.441362 3.840653 15 C 3.748252 3.831199 5.648025 2.922613 5.028653 16 C 1.745217 4.180096 7.194656 2.966133 4.258203 17 C 1.713306 6.236500 9.566288 5.029276 5.892043 18 C 2.548387 6.291540 8.849455 4.141006 5.340349 19 C 8.187779 11.555097 12.421655 8.071708 9.212988 20 C 3.981242 7.586263 9.579313 4.831243 6.067135 21 C 4.689769 8.695167 10.957297 6.188775 7.142262 22 C 6.064719 9.926530 11.775481 7.076461 8.051683 23 C 6.768231 10.194760 11.367450 6.860269 8.042321 24 C 6.303351 9.271208 10.045319 5.664509 7.103366 25 C 4.991782 7.941790 9.082113 4.516123 6.059087 26 C 5.229326 2.378792 3.627284 2.350385 2.975124 27 C 6.417409 3.629542 2.350102 2.638804 3.596088 28 C 7.579890 4.083489 1.344965 4.024617 4.594334 29 C 7.799844 3.621497 2.352591 4.937886 5.064558 30 C 6.859716 2.348708 3.610351 4.790105 4.642504 31 C 5.534606 1.360590 4.068175 3.678564 3.634118 32 H 8.016597 6.882951 6.609812 4.754204 3.123373 33 H 6.696962 3.357405 4.864857 4.252492 2.138570 34 H 4.190728 4.780563 5.739755 0.972834 3.178972 35 H 2.819401 2.260393 6.218280 3.358871 4.119909 36 H 2.446313 7.129861 10.642933 6.092228 6.802816 37 H 4.402457 8.712052 11.483889 6.708651 7.445883 38 H 6.757897 10.798151 12.834728 8.114154 8.942717 39 H 7.134216 9.710676 9.888375 5.825852 7.383541 40 H 4.942362 7.307872 8.051086 3.610205 5.474292 41 H 6.582634 4.518080 2.592502 2.241212 3.715551 42 H 8.833799 4.509748 2.593530 5.981137 6.025920 43 H 7.281673 2.558388 4.510286 5.759249 5.373881 44 H 4.028575 2.320526 6.147387 3.364188 2.076918 45 H 3.477958 3.857243 6.738241 2.713301 2.045137 46 H 4.249537 4.675513 5.557433 2.578282 5.143735 47 H 3.530327 4.405916 6.616947 3.917471 5.946228 48 H 4.636825 3.521260 4.909516 3.298205 5.222873 6 7 8 9 10 6 N 0.000000 7 N 2.276573 0.000000 8 N 4.481919 6.456255 0.000000 9 N 9.258973 11.392596 7.635700 0.000000 10 C 1.325822 1.359135 5.773941 10.085927 0.000000 11 C 2.215233 1.321418 5.674896 11.420794 2.082432 12 C 2.433741 3.608108 3.355039 10.034116 3.468526 13 C 3.294049 4.370617 2.989087 10.055640 4.259380 14 C 4.616719 5.864868 2.479666 10.061625 5.710761 15 C 5.714599 6.860406 3.167269 10.369502 6.725020 16 C 4.731160 6.421470 1.306078 8.896529 5.991787 17 C 6.042515 8.034220 2.310688 7.762173 7.365265 18 C 5.276818 7.393007 1.378787 6.864361 6.592036 19 C 8.317545 10.502159 6.483930 1.168772 9.225210 20 C 5.680855 7.922383 2.458137 5.400600 6.925603 21 C 6.693175 8.955339 3.739849 4.834962 7.908174 22 C 7.414161 9.688136 4.881545 3.513993 8.532177 23 C 7.262045 9.500953 5.091057 2.593465 8.281157 24 C 6.337069 8.531220 4.240363 3.517174 7.343800 25 C 5.483339 7.696176 2.856615 4.839011 6.616315 26 C 3.992558 4.271315 4.450173 11.415874 4.578548 27 C 4.334378 4.314120 5.235841 11.638862 4.649080 28 C 5.398913 4.841678 6.586490 12.968507 5.461637 29 C 6.092534 5.305980 7.244401 14.028598 6.142411 30 C 5.855460 5.266786 6.703654 13.854241 6.088683 31 C 4.873640 4.767840 5.367012 12.611415 5.355378 32 H 2.099539 2.148022 6.405268 9.826766 1.081228 33 H 3.243806 2.150225 6.149855 12.347924 3.144379 34 H 3.179140 4.940644 2.019676 8.227356 4.298480 35 H 5.108454 6.109231 3.322942 10.953160 6.139403 36 H 6.902729 8.916137 3.353682 7.713816 8.213708 37 H 7.126553 9.341586 4.087497 5.638892 8.369822 38 H 8.297090 10.559764 5.844763 3.492012 9.394522 39 H 6.527735 8.612538 4.877016 3.498365 7.405709 40 H 4.959204 7.069684 2.495737 5.654566 6.059309 41 H 4.121233 4.382281 4.998228 10.861863 4.447106 42 H 7.028843 6.010387 8.320522 15.041673 6.949531 43 H 6.653396 5.947777 7.452876 14.745812 6.863506 44 H 3.265112 3.987147 4.031816 10.922805 4.127663 45 H 2.512908 4.205341 2.729488 9.157321 3.751335 46 H 5.596073 6.880296 2.983541 9.647285 6.592973 47 H 6.631367 7.865124 3.468405 10.540129 7.704817 48 H 6.042020 6.841130 4.174968 11.334373 6.900037 11 12 13 14 15 11 C 0.000000 12 C 2.530964 0.000000 13 C 3.343420 1.550056 0.000000 14 C 4.761721 2.543782 1.563218 0.000000 15 C 5.830341 3.905303 2.546988 1.528629 0.000000 16 C 5.428462 2.942601 2.519285 1.499998 2.483565 17 C 7.177427 4.722943 4.804371 3.907165 4.694777 18 C 6.672415 4.342735 4.276762 3.667396 4.353737 19 C 10.445598 8.948296 8.963416 8.923479 9.262506 20 C 7.411469 5.329069 5.298990 4.929402 5.477810 21 C 8.487985 6.432798 6.577547 6.151080 6.753846 22 C 9.374039 7.507684 7.645209 7.349143 7.870540 23 C 9.319255 7.659206 7.663952 7.549515 7.937715 24 C 8.349395 6.759521 6.600481 6.595694 6.888371 25 C 7.346921 5.545788 5.333550 5.231427 5.583265 26 C 3.214579 2.507466 1.520150 2.536341 3.006022 27 C 3.589924 3.564446 2.532434 3.632945 3.687218 28 C 4.218187 4.698377 3.805672 4.784354 4.702030 29 C 4.524014 5.057310 4.347330 5.137035 5.151756 30 C 4.226175 4.376071 3.844138 4.429069 4.686594 31 C 3.575274 3.100747 2.556350 3.123633 3.643681 32 H 3.125882 4.454205 5.186041 6.617584 7.573071 33 H 1.082276 2.866021 3.537665 4.818847 5.840317 34 H 4.314822 2.618174 1.926564 2.522808 3.098317 35 H 4.883679 2.759450 2.165936 1.094425 2.152017 36 H 8.084538 5.669616 5.858662 4.943329 5.701882 37 H 8.784408 6.629313 6.887664 6.320882 7.019399 38 H 10.259557 8.399664 8.622941 8.284403 8.842044 39 H 8.549351 7.186430 6.925846 7.070525 7.242522 40 H 6.707376 4.996453 4.576094 4.598479 4.830945 41 H 3.889729 3.804413 2.727683 3.877760 3.831801 42 H 5.345608 6.102113 5.430747 6.190228 6.123816 43 H 4.883414 5.057067 4.691947 5.101833 5.403450 44 H 2.753651 1.092787 2.188280 2.802314 4.220984 45 H 3.320947 1.092545 2.178095 2.752284 4.172145 46 H 6.005487 4.194613 2.768972 2.163417 1.092383 47 H 6.794525 4.709789 3.505131 2.172829 1.092503 48 H 5.792669 4.231906 2.805577 2.170400 1.093125 16 17 18 19 20 16 C 0.000000 17 C 2.431118 0.000000 18 C 2.227182 1.375136 0.000000 19 C 7.736787 6.607572 5.695596 0.000000 20 C 3.590518 2.532532 1.463822 4.231833 0.000000 21 C 4.723364 3.010795 2.498836 3.715369 1.403726 22 C 5.978005 4.391795 3.769437 2.451359 2.425850 23 C 6.328010 5.208147 4.270909 1.424694 2.807141 24 C 5.537294 4.950746 3.760907 2.452466 2.425432 25 C 4.153290 3.775346 2.485065 3.717877 1.402977 26 C 3.859059 6.226635 5.764567 10.349762 6.788075 27 C 4.890054 7.253622 6.597621 10.636519 7.436466 28 C 6.144424 8.541596 7.949912 11.984604 8.818734 29 C 6.581324 8.972153 8.572456 13.004885 9.589398 30 C 5.859306 8.170730 7.955805 12.781195 9.103666 31 C 4.508565 6.801800 6.592559 11.519235 7.761737 32 H 6.787596 7.990321 7.124969 9.058871 7.253425 33 H 5.684794 7.560602 7.195259 11.341519 8.083071 34 H 2.511882 4.271055 3.261085 7.162919 3.864406 35 H 2.112607 4.240890 4.322203 9.801207 5.692044 36 H 3.490486 1.080448 2.217407 6.599730 2.935770 37 H 4.832860 2.704212 2.724573 4.581707 2.162482 38 H 6.868913 5.050047 4.644458 2.671282 3.409885 39 H 6.178739 5.895712 4.631851 2.673730 3.409169 40 H 3.768770 4.054157 2.685664 4.593401 2.150884 41 H 4.923450 7.181460 6.345885 9.903308 7.001196 42 H 7.647843 10.040249 9.651847 14.032476 10.664188 43 H 6.495287 8.710521 8.640779 13.654700 9.861554 44 H 3.317949 5.009163 4.914922 9.819667 6.043716 45 H 2.547015 3.870420 3.480977 8.060017 4.415202 46 H 2.769582 4.830270 4.201555 8.577771 5.090280 47 H 2.706455 4.528145 4.411624 9.425906 5.582850 48 H 3.436939 5.724276 5.408523 10.243139 6.525805 21 22 23 24 25 21 C 0.000000 22 C 1.383468 0.000000 23 C 2.413329 1.404055 0.000000 24 C 2.786499 2.425255 1.402664 0.000000 25 C 2.413267 2.788065 2.414339 1.385039 0.000000 26 C 8.086701 9.135770 9.085858 7.953645 6.729193 27 C 8.792906 9.713440 9.468161 8.223996 7.121860 28 C 10.174981 11.099640 10.836782 9.575291 8.494606 29 C 10.905795 11.929064 11.795119 10.591764 9.431480 30 C 10.353661 11.473070 11.499805 10.391667 9.146261 31 C 8.990338 10.130182 10.212119 9.152062 7.876855 32 H 8.158992 8.620825 8.253662 7.353025 6.814097 33 H 9.176367 10.149513 10.163654 9.188769 8.106578 34 H 5.224094 6.105741 5.920424 4.761586 3.571057 35 H 6.803532 8.073545 8.403876 7.536942 6.159315 36 H 2.896413 4.224317 5.272737 5.298494 4.308166 37 H 1.085871 2.132408 3.392032 3.872264 3.402250 38 H 2.147337 1.084848 2.157453 3.407109 3.872888 39 H 3.871386 3.407414 2.156282 1.084902 2.148024 40 H 3.395076 3.872606 3.398261 2.143585 1.084567 41 H 8.377070 9.183944 8.805689 7.507335 6.505538 42 H 11.985705 12.999985 12.840580 11.618701 10.478684 43 H 11.061549 12.232663 12.345146 11.286346 10.009609 44 H 7.057632 8.214559 8.499915 7.681041 6.431596 45 H 5.431067 6.514846 6.756200 5.970512 4.767814 46 H 6.429045 7.417170 7.316032 6.174834 4.951286 47 H 6.750435 7.906230 8.088757 7.148317 5.847543 48 H 7.820526 8.924213 8.940267 7.836612 6.557585 26 27 28 29 30 26 C 0.000000 27 C 1.395723 0.000000 28 C 2.409153 1.386830 0.000000 29 C 2.827717 2.431082 1.386991 0.000000 30 C 2.445869 2.789021 2.383846 1.390823 0.000000 31 C 1.396136 2.381035 2.723230 2.394845 1.385383 32 H 5.548374 5.476687 6.256854 7.028650 7.085302 33 H 3.045225 3.522784 3.889990 3.874141 3.433937 34 H 3.193289 3.607746 4.994097 5.877304 5.635133 35 H 2.744658 4.028705 4.984375 5.036869 4.080139 36 H 7.273430 8.325172 9.606376 10.001670 9.151980 37 H 8.399101 9.241937 10.606254 11.221806 10.547323 38 H 10.126858 10.749343 12.136170 12.934472 12.431933 39 H 8.168976 8.256643 9.560318 10.672179 10.612617 40 H 5.881421 6.158338 7.515027 8.506195 8.314527 41 H 2.147907 1.082569 2.148489 3.406449 3.871460 42 H 3.911264 3.406214 2.147567 1.083787 2.164754 43 H 3.412504 3.872570 3.381914 2.164881 1.084114 44 H 2.751718 3.993503 4.927366 4.982238 4.052227 45 H 3.456888 4.467237 5.688027 6.116745 5.425220 46 H 3.344901 3.700183 4.808622 5.521220 5.289632 47 H 4.010404 4.743029 5.675596 6.006734 5.446128 48 H 2.665445 3.191370 3.959894 4.296293 3.915049 31 32 33 34 35 31 C 0.000000 32 H 6.392816 0.000000 33 H 2.983099 4.159069 0.000000 34 H 4.433209 4.928406 4.893815 0.000000 35 H 2.805516 7.121911 4.730487 3.524276 0.000000 36 H 7.787031 8.793603 8.470514 5.310511 5.181462 37 H 9.166049 8.693269 9.399476 5.775962 6.820856 38 H 11.075188 9.450788 11.033357 7.144044 8.947149 39 H 9.445579 7.311270 9.424592 5.013571 8.074117 40 H 7.099600 6.311274 7.442528 2.719643 5.609473 41 H 3.369632 5.127903 4.100947 3.167755 4.517111 42 H 3.389324 7.786697 4.633759 6.930847 6.045066 43 H 2.135883 7.879683 3.953997 6.555987 4.551046 44 H 2.815776 5.162897 2.721020 3.608412 2.570155 45 H 4.107679 4.598173 3.812466 2.498091 3.083740 46 H 4.285962 7.331009 6.175807 2.661735 3.059769 47 H 4.446717 8.552158 6.767171 3.928001 2.517318 48 H 3.107132 7.786803 5.646405 3.745897 2.476479 36 37 38 39 40 36 H 0.000000 37 H 2.230278 0.000000 38 H 4.672070 2.458450 0.000000 39 H 6.321735 4.957125 4.301604 0.000000 40 H 4.793144 4.298477 4.957440 2.474906 0.000000 41 H 8.257467 8.937168 10.242267 7.434938 5.492322 42 H 11.065142 12.304927 14.009785 11.660759 9.535675 43 H 9.638512 11.169870 13.158417 11.562069 9.224106 44 H 5.881843 7.105164 9.048599 8.176759 5.946747 45 H 4.767030 5.597185 7.371242 6.504100 4.386075 46 H 5.851449 6.851731 8.433910 6.415863 4.098977 47 H 5.431193 6.914365 8.820675 7.585551 5.224880 48 H 6.728314 8.090445 9.907783 8.112624 5.734202 41 42 43 44 45 41 H 0.000000 42 H 4.290208 0.000000 43 H 4.955083 2.524754 0.000000 44 H 4.476607 5.979642 4.528462 0.000000 45 H 4.536326 7.172216 6.079188 1.773513 0.000000 46 H 3.531676 6.486504 6.126517 4.748078 4.368773 47 H 4.908242 6.930196 6.031268 4.909193 4.839355 48 H 3.534939 5.202305 4.624290 4.431580 4.737718 46 47 48 46 H 0.000000 47 H 1.774078 0.000000 48 H 1.771102 1.770677 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): 0.2372762 0.0718538 0.0647782 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 3123.9164076794 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 : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-22563.chk" B after Tr= 0.000002 -0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1262. Iteration 1 A*A^-1 deviation from orthogonality is 1.71D-15 for 1355 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2786. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 2951 2740. Error on total polarization charges = 0.00496 SCF Done: E(RM06L) = -1795.27804796 A.U. after 2 cycles NFock= 2 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 -0.000000040 -0.000002440 -0.000000704 2 9 -0.000001043 -0.000000582 0.000000367 3 9 0.000000237 0.000003161 0.000000665 4 8 0.000000175 0.000000814 0.000000132 5 7 -0.000001242 0.000000357 0.000001108 6 7 -0.000001838 0.000001394 0.000001070 7 7 -0.000002078 0.000002022 0.000001582 8 7 0.000000476 -0.000000864 -0.000000303 9 7 0.000001688 -0.000000137 -0.000000968 10 6 -0.000002063 0.000001414 0.000001631 11 6 -0.000002523 0.000001163 0.000001636 12 6 -0.000000975 -0.000000082 0.000000551 13 6 -0.000000189 0.000000218 0.000000218 14 6 0.000000311 -0.000000689 -0.000000405 15 6 0.000001224 -0.000000378 -0.000000754 16 6 0.000000540 -0.000001310 -0.000000479 17 6 0.000000430 -0.000002509 -0.000000716 18 6 0.000000740 -0.000001559 -0.000000911 19 6 0.000001685 -0.000000499 -0.000000731 20 6 0.000000768 -0.000001247 -0.000000771 21 6 0.000000683 -0.000001866 -0.000000992 22 6 0.000000768 -0.000001576 -0.000000852 23 6 0.000001235 -0.000000647 -0.000000926 24 6 0.000001363 0.000000038 -0.000000942 25 6 0.000001026 -0.000000256 -0.000000686 26 6 -0.000000241 0.000000698 0.000000336 27 6 0.000000063 0.000001704 0.000000401 28 6 -0.000000091 0.000002233 0.000000588 29 6 -0.000000469 0.000001791 0.000000721 30 6 -0.000000795 0.000000830 0.000000637 31 6 -0.000000758 0.000000361 0.000000426 32 1 -0.000002103 0.000002252 0.000001688 33 1 -0.000002202 0.000001054 0.000001392 34 1 0.000000337 0.000000526 -0.000000163 35 1 -0.000000052 -0.000001133 -0.000000264 36 1 0.000000275 -0.000003124 -0.000000939 37 1 0.000000452 -0.000002651 -0.000000880 38 1 0.000000853 -0.000002153 -0.000000938 39 1 0.000001668 0.000000704 -0.000000686 40 1 0.000001228 0.000000193 -0.000000551 41 1 0.000000343 0.000002086 0.000000339 42 1 -0.000000558 0.000002211 0.000000858 43 1 -0.000001137 0.000000458 0.000000731 44 1 -0.000001464 -0.000000632 0.000000653 45 1 -0.000001085 -0.000000530 0.000000411 46 1 0.000001590 0.000000142 -0.000000816 47 1 0.000001587 -0.000000969 -0.000001103 48 1 0.000001203 0.000000010 -0.000000660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003161 RMS 0.000001174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000281 RMS 0.000000052 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 26 DE= -1.36D-11 DEPred=-2.29D-12 R= 5.97D+00 Trust test= 5.97D+00 RLast= 1.52D-05 DXMaxT set to 7.89D-02 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00165 0.00231 0.00323 0.00390 0.00661 Eigenvalues --- 0.00808 0.00959 0.01248 0.01312 0.01621 Eigenvalues --- 0.01635 0.01805 0.01884 0.02044 0.02046 Eigenvalues --- 0.02122 0.02131 0.02151 0.02173 0.02174 Eigenvalues --- 0.02183 0.02208 0.02212 0.02216 0.02232 Eigenvalues --- 0.02237 0.02254 0.02262 0.02274 0.02322 Eigenvalues --- 0.02339 0.02432 0.02518 0.03332 0.03482 Eigenvalues --- 0.04460 0.04715 0.04866 0.05036 0.05405 Eigenvalues --- 0.05559 0.05650 0.05929 0.06550 0.06753 Eigenvalues --- 0.07638 0.08335 0.08903 0.09564 0.12673 Eigenvalues --- 0.15410 0.15675 0.15927 0.15990 0.15996 Eigenvalues --- 0.15999 0.16003 0.16007 0.16008 0.16018 Eigenvalues --- 0.16023 0.16045 0.16191 0.16464 0.16739 Eigenvalues --- 0.19235 0.19457 0.20509 0.22041 0.22263 Eigenvalues --- 0.22769 0.22972 0.23288 0.23462 0.24103 Eigenvalues --- 0.24477 0.24695 0.24889 0.24946 0.24994 Eigenvalues --- 0.25069 0.25276 0.26064 0.26096 0.26394 Eigenvalues --- 0.28246 0.29481 0.29908 0.30004 0.31618 Eigenvalues --- 0.33603 0.34131 0.34215 0.34497 0.34555 Eigenvalues --- 0.34607 0.34746 0.34956 0.35286 0.35392 Eigenvalues --- 0.35410 0.35465 0.35484 0.35520 0.35661 Eigenvalues --- 0.35721 0.36031 0.36498 0.37355 0.38404 Eigenvalues --- 0.38898 0.39618 0.41534 0.42080 0.42262 Eigenvalues --- 0.43010 0.43580 0.45197 0.45414 0.46343 Eigenvalues --- 0.46513 0.46736 0.46945 0.47201 0.47582 Eigenvalues --- 0.47900 0.49490 0.49939 0.50225 0.51234 Eigenvalues --- 0.52069 0.53322 0.53751 0.55271 0.58462 Eigenvalues --- 0.64259 0.67199 1.22871 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-2.80086976D-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= 1.64567537D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000388 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 3.29798 0.00000 0.00000 0.00000 0.00000 3.29798 R2 3.23768 0.00000 0.00000 0.00000 0.00000 3.23768 R3 2.57114 0.00000 0.00000 -0.00000 -0.00000 2.57114 R4 2.54162 -0.00000 0.00000 -0.00000 -0.00000 2.54162 R5 2.65914 -0.00000 0.00000 -0.00000 -0.00000 2.65914 R6 1.83839 -0.00000 0.00000 -0.00000 -0.00000 1.83839 R7 2.56787 -0.00000 0.00000 -0.00000 -0.00000 2.56787 R8 2.55266 -0.00000 0.00000 -0.00000 -0.00000 2.55266 R9 2.73057 -0.00000 0.00000 -0.00000 -0.00000 2.73057 R10 2.50544 -0.00000 0.00000 -0.00000 -0.00000 2.50544 R11 2.56839 0.00000 0.00000 0.00000 0.00000 2.56839 R12 2.49712 0.00000 0.00000 0.00000 0.00000 2.49712 R13 2.46813 -0.00000 0.00000 0.00000 0.00000 2.46813 R14 2.60553 -0.00000 0.00000 -0.00000 -0.00000 2.60553 R15 2.20866 -0.00000 0.00000 0.00000 0.00000 2.20866 R16 2.04322 0.00000 0.00000 0.00000 0.00000 2.04323 R17 2.04521 0.00000 0.00000 0.00000 0.00000 2.04521 R18 2.92918 0.00000 0.00000 0.00000 0.00000 2.92918 R19 2.06507 -0.00000 0.00000 -0.00000 -0.00000 2.06507 R20 2.06461 -0.00000 0.00000 -0.00000 -0.00000 2.06461 R21 2.95405 -0.00000 0.00000 0.00000 0.00000 2.95405 R22 2.87267 0.00000 0.00000 0.00000 0.00000 2.87267 R23 2.88869 0.00000 0.00000 0.00000 0.00000 2.88869 R24 2.83458 0.00000 0.00000 0.00000 0.00000 2.83458 R25 2.06816 0.00000 0.00000 0.00000 0.00000 2.06816 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59863 -0.00000 0.00000 -0.00000 -0.00000 2.59863 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76622 -0.00000 0.00000 -0.00000 -0.00000 2.76622 R32 2.69228 0.00000 0.00000 0.00000 0.00000 2.69228 R33 2.65266 -0.00000 0.00000 -0.00000 -0.00000 2.65266 R34 2.65124 -0.00000 0.00000 -0.00000 -0.00000 2.65124 R35 2.61438 0.00000 0.00000 0.00000 0.00000 2.61438 R36 2.05200 -0.00000 0.00000 -0.00000 -0.00000 2.05200 R37 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R38 2.05006 0.00000 0.00000 0.00000 0.00000 2.05007 R39 2.65065 0.00000 0.00000 0.00000 0.00000 2.65065 R40 2.61734 -0.00000 0.00000 -0.00000 -0.00000 2.61734 R41 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 R42 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R43 2.63753 0.00000 0.00000 0.00000 0.00000 2.63753 R44 2.63832 0.00000 0.00000 0.00000 0.00000 2.63832 R45 2.62073 -0.00000 0.00000 -0.00000 -0.00000 2.62073 R46 2.04576 -0.00000 0.00000 -0.00000 -0.00000 2.04576 R47 2.62103 -0.00000 0.00000 -0.00000 -0.00000 2.62103 R48 2.62828 -0.00000 0.00000 -0.00000 -0.00000 2.62828 R49 2.04806 -0.00000 0.00000 -0.00000 -0.00000 2.04806 R50 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R51 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 A1 1.55895 -0.00000 0.00000 -0.00000 -0.00000 1.55895 A2 1.86166 -0.00000 0.00000 -0.00000 -0.00000 1.86166 A3 1.91421 0.00000 0.00000 0.00000 0.00000 1.91421 A4 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A5 2.26357 -0.00000 0.00000 -0.00000 -0.00000 2.26357 A6 1.77476 0.00000 0.00000 0.00000 0.00000 1.77476 A7 1.77919 -0.00000 0.00000 -0.00000 -0.00000 1.77919 A8 1.95605 0.00000 0.00000 0.00000 0.00000 1.95605 A9 2.02392 0.00000 0.00000 0.00000 0.00000 2.02392 A10 2.11371 0.00000 0.00000 0.00000 0.00000 2.11371 A11 2.14552 -0.00000 0.00000 -0.00000 -0.00000 2.14552 A12 1.93262 -0.00000 0.00000 -0.00000 -0.00000 1.93262 A13 2.14065 0.00000 0.00000 0.00000 0.00000 2.14065 A14 2.20986 -0.00000 0.00000 -0.00000 -0.00000 2.20986 A15 1.95746 0.00000 0.00000 0.00000 0.00000 1.95746 A16 1.90353 -0.00000 0.00000 0.00000 0.00000 1.90353 A17 1.86020 -0.00000 0.00000 -0.00000 -0.00000 1.86020 A18 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93026 A19 1.91652 -0.00000 0.00000 -0.00000 -0.00000 1.91651 A20 1.89361 0.00000 0.00000 -0.00000 -0.00000 1.89361 A21 1.91680 0.00000 0.00000 -0.00000 -0.00000 1.91680 A22 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A23 1.86324 -0.00000 0.00000 -0.00000 -0.00000 1.86324 A24 1.91263 -0.00000 0.00000 0.00000 0.00000 1.91263 A25 1.91130 0.00000 0.00000 0.00000 0.00000 1.91130 A26 1.93176 0.00000 0.00000 0.00000 0.00000 1.93176 A27 1.93599 0.00000 0.00000 -0.00000 -0.00000 1.93599 A28 1.93105 -0.00000 0.00000 -0.00000 -0.00000 1.93105 A29 1.88266 0.00000 0.00000 0.00000 0.00000 1.88266 A30 1.92286 0.00000 0.00000 -0.00000 -0.00000 1.92286 A31 1.90474 -0.00000 0.00000 0.00000 0.00000 1.90474 A32 1.88520 0.00000 0.00000 0.00000 0.00000 1.88520 A33 1.92245 -0.00000 0.00000 -0.00000 -0.00000 1.92245 A34 1.93537 -0.00000 0.00000 -0.00000 -0.00000 1.93537 A35 1.93135 0.00000 0.00000 0.00000 0.00000 1.93135 A36 1.89506 0.00000 0.00000 0.00000 0.00000 1.89506 A37 1.88962 0.00000 0.00000 0.00000 0.00000 1.88962 A38 1.88880 0.00000 0.00000 0.00000 0.00000 1.88880 A39 1.98608 -0.00000 0.00000 -0.00000 -0.00000 1.98608 A40 2.13230 -0.00000 0.00000 -0.00000 -0.00000 2.13230 A41 2.16478 0.00000 0.00000 0.00000 0.00000 2.16478 A42 1.93259 0.00000 0.00000 0.00000 0.00000 1.93259 A43 2.10394 -0.00000 0.00000 -0.00000 -0.00000 2.10394 A44 2.24650 0.00000 0.00000 0.00000 0.00000 2.24650 A45 1.99108 0.00000 0.00000 0.00000 0.00000 1.99108 A46 2.08877 0.00000 0.00000 0.00000 0.00000 2.08877 A47 2.20329 -0.00000 0.00000 -0.00000 -0.00000 2.20329 A48 2.11593 -0.00000 0.00000 -0.00000 -0.00000 2.11593 A49 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A50 2.06984 0.00000 0.00000 0.00000 0.00000 2.06984 A51 2.11182 0.00000 0.00000 0.00000 0.00000 2.11182 A52 2.09534 0.00000 0.00000 0.00000 0.00000 2.09534 A53 2.07597 -0.00000 0.00000 -0.00000 -0.00000 2.07597 A54 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A55 2.10185 0.00000 0.00000 0.00000 0.00000 2.10185 A56 2.08802 -0.00000 0.00000 -0.00000 -0.00000 2.08802 A57 2.09662 0.00000 0.00000 0.00000 0.00000 2.09662 A58 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A59 2.08667 -0.00000 0.00000 -0.00000 -0.00000 2.08667 A60 2.09454 -0.00000 0.00000 -0.00000 -0.00000 2.09454 A61 2.08808 -0.00000 0.00000 -0.00000 -0.00000 2.08808 A62 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A63 2.11017 0.00000 0.00000 0.00000 0.00000 2.11017 A64 2.07930 0.00000 0.00000 0.00000 0.00000 2.07930 A65 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A66 2.10329 -0.00000 0.00000 -0.00000 -0.00000 2.10329 A67 2.13641 0.00000 0.00000 0.00000 0.00000 2.13641 A68 2.04284 -0.00000 0.00000 -0.00000 -0.00000 2.04284 A69 2.09352 0.00000 0.00000 0.00000 0.00000 2.09352 A70 2.08774 -0.00000 0.00000 -0.00000 -0.00000 2.08774 A71 2.10188 0.00000 0.00000 0.00000 0.00000 2.10188 A72 2.07149 -0.00000 0.00000 -0.00000 -0.00000 2.07149 A73 2.07487 -0.00000 0.00000 0.00000 0.00000 2.07487 A74 2.13683 0.00000 0.00000 0.00000 0.00000 2.13683 A75 2.06340 0.00000 0.00000 0.00000 0.00000 2.06340 A76 2.09843 -0.00000 0.00000 0.00000 0.00000 2.09843 A77 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A78 2.08090 0.00000 0.00000 0.00000 0.00000 2.08090 A79 2.12110 -0.00000 0.00000 -0.00000 -0.00000 2.12110 A80 2.08118 -0.00000 0.00000 -0.00000 -0.00000 2.08118 A81 2.08188 0.00000 0.00000 0.00000 0.00000 2.08188 A82 2.05232 -0.00000 0.00000 -0.00000 -0.00000 2.05232 A83 2.14889 -0.00000 0.00000 -0.00000 -0.00000 2.14889 A84 3.13996 0.00000 0.00000 0.00000 0.00000 3.13996 A85 3.14334 -0.00000 0.00000 -0.00000 -0.00000 3.14334 D1 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 D2 3.13396 0.00000 0.00000 0.00000 0.00000 3.13396 D3 0.00467 -0.00000 0.00000 -0.00000 -0.00000 0.00467 D4 -3.11987 -0.00000 0.00000 0.00000 0.00000 -3.11987 D5 1.18123 -0.00000 0.00000 0.00000 0.00000 1.18123 D6 -0.93017 0.00000 0.00000 0.00000 0.00000 -0.93017 D7 -3.03132 0.00000 0.00000 0.00000 0.00000 -3.03132 D8 0.01006 -0.00000 0.00000 -0.00001 -0.00001 0.01006 D9 3.06934 -0.00000 0.00000 -0.00000 -0.00000 3.06934 D10 -0.01253 0.00000 0.00000 0.00001 0.00001 -0.01253 D11 3.13916 0.00000 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0.00000 0.00003 D121 3.12684 -0.00000 0.00000 0.00000 0.00000 3.12684 D122 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D123 -0.01266 -0.00000 0.00000 0.00000 0.00000 -0.01266 D124 -3.13926 0.00000 0.00000 0.00000 0.00000 -3.13926 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-2.977241D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.939811 8.026654 6.699294 2 9 0 -2.031147 10.798001 2.879476 3 9 0 2.339231 9.531542 -0.080904 4 8 0 1.112797 8.395460 4.405359 5 7 0 1.139357 11.166635 5.049080 6 7 0 2.191800 10.892252 5.863676 7 7 0 2.720435 12.545339 4.390369 8 7 0 -0.473034 7.344735 6.497173 9 7 0 3.686981 4.179655 12.063183 10 6 0 3.102580 11.749370 5.423639 11 6 0 1.479741 12.142502 4.179305 12 6 0 -0.070633 10.380660 5.126949 13 6 0 -0.040783 9.164871 4.165886 14 6 0 -1.326519 8.300510 4.374250 15 6 0 -1.317396 7.078313 3.456176 16 6 0 -1.448522 7.870897 5.806221 17 6 0 -2.169813 7.337049 8.065664 18 6 0 -0.857197 7.037961 7.785335 19 6 0 2.914971 4.669673 11.335233 20 6 0 0.108894 6.436350 8.705936 21 6 0 -0.193318 6.260271 10.065389 22 6 0 0.719797 5.682363 10.929233 23 6 0 1.971647 5.265413 10.449237 24 6 0 2.286412 5.440961 9.093666 25 6 0 1.363897 6.019259 8.237589 26 6 0 0.049697 9.655052 2.729783 27 6 0 1.163334 9.349901 1.945731 28 6 0 1.254514 9.840526 0.651795 29 6 0 0.270119 10.638351 0.087715 30 6 0 -0.845347 10.949972 0.857791 31 6 0 -0.934162 10.458125 2.149877 32 1 0 4.083092 11.803802 5.876063 33 1 0 0.795946 12.522809 3.431568 34 1 0 1.005846 7.999429 5.287475 35 1 0 -2.193028 8.923966 4.132941 36 1 0 -2.718644 7.176197 8.982331 37 1 0 -1.151393 6.589213 10.456547 38 1 0 0.477424 5.552884 11.978702 39 1 0 3.253752 5.120273 8.721610 40 1 0 1.605879 6.149308 7.188391 41 1 0 1.956461 8.738949 2.357610 42 1 0 0.379183 11.004488 -0.926505 43 1 0 -1.645887 11.570370 0.471081 44 1 0 -0.927772 11.022369 4.908533 45 1 0 -0.151399 10.034143 6.159934 46 1 0 -0.427594 6.473150 3.644141 47 1 0 -2.201495 6.458724 3.623632 48 1 0 -1.308250 7.384313 2.406794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.805938 0.000000 3 F 8.723764 5.428441 0.000000 4 O 4.671380 4.240862 4.787628 0.000000 5 N 5.405766 3.859425 5.516336 2.845083 0.000000 6 N 5.936610 5.171809 6.100107 3.086245 1.358856 7 N 7.601844 5.283325 5.405606 4.450418 2.198757 8 N 2.567266 5.238368 7.480780 2.827467 4.393598 9 N 9.353346 12.682269 13.339339 9.112721 10.222814 10 C 7.210853 5.808013 5.983433 4.030489 2.081855 11 C 6.543928 3.977885 5.070032 3.771747 1.350809 12 C 4.030608 3.011465 5.800878 2.421202 1.444956 13 C 4.014730 2.878109 4.882023 1.407157 2.485925 14 C 2.843156 2.994714 5.899285 2.441362 3.840653 15 C 3.748252 3.831201 5.648025 2.922612 5.028653 16 C 1.745217 4.180099 7.194655 2.966132 4.258201 17 C 1.713306 6.236502 9.566287 5.029274 5.892039 18 C 2.548388 6.291543 8.849453 4.141004 5.340344 19 C 8.187779 11.555099 12.421652 8.071708 9.212983 20 C 3.981242 7.586265 9.579310 4.831242 6.067129 21 C 4.689768 8.695168 10.957293 6.188772 7.142254 22 C 6.064719 9.926532 11.775477 7.076459 8.051675 23 C 6.768231 10.194762 11.367447 6.860268 8.042315 24 C 6.303351 9.271211 10.045316 5.664508 7.103363 25 C 4.991782 7.941792 9.082111 4.516123 6.059083 26 C 5.229326 2.378792 3.627284 2.350385 2.975127 27 C 6.417409 3.629543 2.350102 2.638803 3.596091 28 C 7.579890 4.083489 1.344965 4.024617 4.594337 29 C 7.799845 3.621497 2.352591 4.937886 5.064563 30 C 6.859718 2.348708 3.610351 4.790105 4.642510 31 C 5.534608 1.360590 4.068175 3.678564 3.634123 32 H 8.016591 6.882956 6.609816 4.754200 3.123373 33 H 6.696964 3.357413 4.864861 4.252491 2.138570 34 H 4.190726 4.780563 5.739754 0.972834 3.178970 35 H 2.819401 2.260395 6.218281 3.358871 4.119911 36 H 2.446313 7.129864 10.642931 6.092226 6.802811 37 H 4.402457 8.712053 11.483886 6.708648 7.445873 38 H 6.757897 10.798152 12.834724 8.114151 8.942708 39 H 7.134216 9.710679 9.888372 5.825853 7.383539 40 H 4.942362 7.307876 8.051085 3.610206 5.474291 41 H 6.582633 4.518081 2.592502 2.241212 3.715552 42 H 8.833801 4.509748 2.593530 5.981137 6.025925 43 H 7.281676 2.558388 4.510286 5.759249 5.373887 44 H 4.028577 2.320527 6.147386 3.364187 2.076918 45 H 3.477954 3.857244 6.738242 2.713302 2.045137 46 H 4.249538 4.675514 5.557431 2.578281 5.143734 47 H 3.530328 4.405918 6.616947 3.917470 5.946228 48 H 4.636826 3.521260 4.909516 3.298205 5.222875 6 7 8 9 10 6 N 0.000000 7 N 2.276573 0.000000 8 N 4.481912 6.456249 0.000000 9 N 9.258964 11.392583 7.635700 0.000000 10 C 1.325822 1.359135 5.773933 10.085914 0.000000 11 C 2.215233 1.321418 5.674893 11.420787 2.082432 12 C 2.433741 3.608108 3.355039 10.034115 3.468526 13 C 3.294050 4.370616 2.989086 10.055640 4.259379 14 C 4.616718 5.864867 2.479666 10.061626 5.710759 15 C 5.714598 6.860405 3.167269 10.369502 6.725018 16 C 4.731155 6.421468 1.306078 8.896529 5.991782 17 C 6.042507 8.034215 2.310688 7.762173 7.365256 18 C 5.276809 7.393001 1.378786 6.864361 6.592027 19 C 8.317536 10.502147 6.483931 1.168772 9.225196 20 C 5.680845 7.922374 2.458137 5.400600 6.925591 21 C 6.693162 8.955327 3.739848 4.834963 7.908160 22 C 7.414149 9.688123 4.881545 3.513994 8.532162 23 C 7.262035 9.500941 5.091057 2.593465 8.281144 24 C 6.337062 8.531211 4.240363 3.517174 7.343790 25 C 5.483333 7.696169 2.856615 4.839012 6.616306 26 C 3.992562 4.271317 4.450173 11.415873 4.578550 27 C 4.334383 4.314121 5.235840 11.638860 4.649083 28 C 5.398920 4.841681 6.586489 12.968505 5.461642 29 C 6.092540 5.305986 7.244400 14.028597 6.142417 30 C 5.855466 5.266793 6.703655 13.854241 6.088689 31 C 4.873644 4.767845 5.367013 12.611415 5.355383 32 H 2.099539 2.148022 6.405259 9.826748 1.081228 33 H 3.243806 2.150225 6.149854 12.347918 3.144379 34 H 3.179138 4.940639 2.019674 8.227356 4.298476 35 H 5.108454 6.109233 3.322942 10.953161 6.139403 36 H 6.902719 8.916131 3.353681 7.713815 8.213699 37 H 7.126538 9.341573 4.087496 5.638893 8.369806 38 H 8.297076 10.559750 5.844763 3.492013 9.394505 39 H 6.527731 8.612531 4.877016 3.498365 7.405700 40 H 4.959202 7.069680 2.495738 5.654566 6.059303 41 H 4.121237 4.382279 4.998226 10.861860 4.447107 42 H 7.028850 6.010394 8.320521 15.041671 6.949538 43 H 6.653403 5.947786 7.452877 14.745813 6.863513 44 H 3.265112 3.987147 4.031818 10.922806 4.127663 45 H 2.512907 4.205341 2.729487 9.157322 3.751335 46 H 5.596072 6.880293 2.983541 9.647285 6.592969 47 H 6.631365 7.865123 3.468405 10.540129 7.704815 48 H 6.042021 6.841131 4.174968 11.334373 6.900037 11 12 13 14 15 11 C 0.000000 12 C 2.530963 0.000000 13 C 3.343421 1.550057 0.000000 14 C 4.761723 2.543782 1.563218 0.000000 15 C 5.830343 3.905303 2.546988 1.528629 0.000000 16 C 5.428461 2.942601 2.519285 1.499998 2.483565 17 C 7.177424 4.722941 4.804370 3.907165 4.694778 18 C 6.672411 4.342734 4.276761 3.667396 4.353737 19 C 10.445590 8.948296 8.963416 8.923480 9.262506 20 C 7.411463 5.329068 5.298989 4.929402 5.477810 21 C 8.487977 6.432795 6.577545 6.151079 6.753846 22 C 9.374030 7.507681 7.645208 7.349143 7.870541 23 C 9.319247 7.659205 7.663952 7.549515 7.937715 24 C 8.349390 6.759522 6.600482 6.595694 6.888371 25 C 7.346917 5.545789 5.333551 5.231427 5.583264 26 C 3.214584 2.507466 1.520150 2.536341 3.006022 27 C 3.589928 3.564447 2.532434 3.632945 3.687217 28 C 4.218193 4.698378 3.805672 4.784354 4.702030 29 C 4.524021 5.057311 4.347330 5.137036 5.151757 30 C 4.226183 4.376072 3.844139 4.429070 4.686595 31 C 3.575281 3.100749 2.556350 3.123634 3.643682 32 H 3.125882 4.454204 5.186040 6.617582 7.573068 33 H 1.082276 2.866021 3.537667 4.818850 5.840321 34 H 4.314820 2.618174 1.926564 2.522807 3.098316 35 H 4.883682 2.759451 2.165936 1.094425 2.152017 36 H 8.084534 5.669614 5.858661 4.943329 5.701883 37 H 8.784398 6.629308 6.887661 6.320881 7.019399 38 H 10.259546 8.399661 8.622939 8.284403 8.842045 39 H 8.549348 7.186432 6.925847 7.070525 7.242521 40 H 6.707375 4.996456 4.576096 4.598479 4.830943 41 H 3.889731 3.804413 2.727683 3.877760 3.831800 42 H 5.345615 6.102115 5.430747 6.190228 6.123816 43 H 4.883422 5.057069 4.691947 5.101835 5.403450 44 H 2.753650 1.092787 2.188280 2.802316 4.220985 45 H 3.320946 1.092545 2.178095 2.752282 4.172144 46 H 6.005488 4.194613 2.768972 2.163417 1.092383 47 H 6.794528 4.709790 3.505131 2.172829 1.092503 48 H 5.792673 4.231907 2.805578 2.170400 1.093125 16 17 18 19 20 16 C 0.000000 17 C 2.431118 0.000000 18 C 2.227182 1.375136 0.000000 19 C 7.736788 6.607572 5.695596 0.000000 20 C 3.590518 2.532531 1.463822 4.231834 0.000000 21 C 4.723364 3.010795 2.498836 3.715369 1.403726 22 C 5.978005 4.391795 3.769437 2.451360 2.425850 23 C 6.328010 5.208147 4.270909 1.424694 2.807141 24 C 5.537294 4.950746 3.760907 2.452467 2.425432 25 C 4.153289 3.775345 2.485064 3.717877 1.402977 26 C 3.859059 6.226635 5.764566 10.349761 6.788074 27 C 4.890054 7.253621 6.597620 10.636518 7.436464 28 C 6.144424 8.541596 7.949911 11.984601 8.818733 29 C 6.581325 8.972153 8.572456 13.004884 9.589397 30 C 5.859307 8.170732 7.955805 12.781195 9.103667 31 C 4.508567 6.801801 6.592559 11.519235 7.761737 32 H 6.787590 7.990311 7.124957 9.058854 7.253411 33 H 5.684795 7.560601 7.195257 11.341514 8.083068 34 H 2.511880 4.271053 3.261082 7.162919 3.864404 35 H 2.112607 4.240891 4.322203 9.801208 5.692044 36 H 3.490486 1.080448 2.217407 6.599730 2.935769 37 H 4.832859 2.704211 2.724573 4.581707 2.162482 38 H 6.868913 5.050047 4.644458 2.671283 3.409885 39 H 6.178739 5.895712 4.631851 2.673731 3.409169 40 H 3.768770 4.054157 2.685664 4.593402 2.150883 41 H 4.923448 7.181458 6.345883 9.903305 7.001193 42 H 7.647843 10.040249 9.651846 14.032474 10.664187 43 H 6.495289 8.710522 8.640780 13.654701 9.861555 44 H 3.317951 5.009164 4.914924 9.819668 6.043717 45 H 2.547013 3.870416 3.480975 8.060018 4.415201 46 H 2.769582 4.830271 4.201555 8.577771 5.090280 47 H 2.706455 4.528146 4.411624 9.425907 5.582850 48 H 3.436939 5.724276 5.408523 10.243139 6.525805 21 22 23 24 25 21 C 0.000000 22 C 1.383468 0.000000 23 C 2.413329 1.404055 0.000000 24 C 2.786499 2.425255 1.402664 0.000000 25 C 2.413266 2.788065 2.414339 1.385039 0.000000 26 C 8.086699 9.135769 9.085857 7.953645 6.729193 27 C 8.792904 9.713437 9.468159 8.223995 7.121859 28 C 10.174978 11.099638 10.836780 9.575289 8.494605 29 C 10.905793 11.929062 11.795118 10.591763 9.431479 30 C 10.353661 11.473069 11.499805 10.391668 9.146262 31 C 8.990337 10.130182 10.212119 9.152063 7.876856 32 H 8.158975 8.620806 8.253645 7.353011 6.814086 33 H 9.176361 10.149507 10.163649 9.188766 8.106576 34 H 5.224091 6.105739 5.920423 4.761586 3.571057 35 H 6.803532 8.073545 8.403876 7.536942 6.159316 36 H 2.896413 4.224316 5.272736 5.298493 4.308165 37 H 1.085871 2.132408 3.392032 3.872264 3.402249 38 H 2.147337 1.084848 2.157453 3.407110 3.872888 39 H 3.871386 3.407414 2.156282 1.084902 2.148024 40 H 3.395075 3.872606 3.398261 2.143584 1.084567 41 H 8.377067 9.183941 8.805686 7.507333 6.505536 42 H 11.985704 12.999983 12.840578 11.618700 10.478683 43 H 11.061549 12.232663 12.345147 11.286346 10.009610 44 H 7.057631 8.214559 8.499916 7.681044 6.431599 45 H 5.431064 6.514844 6.756200 5.970514 4.767816 46 H 6.429046 7.417170 7.316032 6.174833 4.951285 47 H 6.750436 7.906231 8.088757 7.148316 5.847542 48 H 7.820526 8.924213 8.940267 7.836611 6.557585 26 27 28 29 30 26 C 0.000000 27 C 1.395723 0.000000 28 C 2.409153 1.386830 0.000000 29 C 2.827717 2.431082 1.386991 0.000000 30 C 2.445869 2.789021 2.383846 1.390823 0.000000 31 C 1.396137 2.381035 2.723230 2.394845 1.385383 32 H 5.548376 5.476689 6.256859 7.028656 7.085308 33 H 3.045229 3.522787 3.889995 3.874149 3.433946 34 H 3.193289 3.607745 4.994096 5.877304 5.635132 35 H 2.744659 4.028706 4.984376 5.036870 4.080141 36 H 7.273430 8.325171 9.606376 10.001670 9.151982 37 H 8.399099 9.241934 10.606251 11.221804 10.547322 38 H 10.126856 10.749340 12.136167 12.934470 12.431932 39 H 8.168977 8.256642 9.560317 10.672178 10.612618 40 H 5.881422 6.158338 7.515027 8.506195 8.314528 41 H 2.147907 1.082569 2.148489 3.406449 3.871460 42 H 3.911264 3.406214 2.147567 1.083787 2.164754 43 H 3.412504 3.872570 3.381914 2.164881 1.084114 44 H 2.751717 3.993502 4.927366 4.982238 4.052227 45 H 3.456889 4.467238 5.688028 6.116746 5.425221 46 H 3.344900 3.700182 4.808621 5.521220 5.289631 47 H 4.010404 4.743029 5.675596 6.006735 5.446129 48 H 2.665445 3.191370 3.959894 4.296293 3.915049 31 32 33 34 35 31 C 0.000000 32 H 6.392820 0.000000 33 H 2.983107 4.159069 0.000000 34 H 4.433209 4.928401 4.893814 0.000000 35 H 2.805518 7.121911 4.730492 3.524275 0.000000 36 H 7.787032 8.793592 8.470512 5.310509 5.181462 37 H 9.166048 8.693250 9.399469 5.775958 6.820855 38 H 11.075187 9.450768 11.033350 7.144041 8.947148 39 H 9.445580 7.311259 9.424591 5.013573 8.074118 40 H 7.099602 6.311267 7.442528 2.719645 5.609474 41 H 3.369632 5.127903 4.100948 3.167754 4.517111 42 H 3.389324 7.786705 4.633766 6.930847 6.045068 43 H 2.135883 7.879690 3.954007 6.555987 4.551048 44 H 2.815776 5.162897 2.721020 3.608412 2.570157 45 H 4.107680 4.598173 3.812466 2.498092 3.083738 46 H 4.285962 7.331004 6.175809 2.661733 3.059769 47 H 4.446718 8.552154 6.767176 3.927999 2.517318 48 H 3.107132 7.786802 5.646410 3.745895 2.476479 36 37 38 39 40 36 H 0.000000 37 H 2.230278 0.000000 38 H 4.672069 2.458450 0.000000 39 H 6.321734 4.957125 4.301604 0.000000 40 H 4.793143 4.298477 4.957440 2.474906 0.000000 41 H 8.257465 8.937164 10.242263 7.434937 5.492321 42 H 11.065143 12.304926 14.009783 11.660758 9.535675 43 H 9.638514 11.169869 13.158417 11.562070 9.224107 44 H 5.881845 7.105162 9.048598 8.176762 5.946752 45 H 4.767026 5.597179 7.371239 6.504104 4.386080 46 H 5.851450 6.851732 8.433911 6.415861 4.098975 47 H 5.431194 6.914367 8.820677 7.585549 5.224877 48 H 6.728315 8.090446 9.907784 8.112623 5.734201 41 42 43 44 45 41 H 0.000000 42 H 4.290208 0.000000 43 H 4.955083 2.524754 0.000000 44 H 4.476606 5.979642 4.528463 0.000000 45 H 4.536327 7.172217 6.079188 1.773513 0.000000 46 H 3.531675 6.486503 6.126517 4.748079 4.368772 47 H 4.908241 6.930196 6.031269 4.909195 4.839354 48 H 3.534939 5.202306 4.624290 4.431581 4.737717 46 47 48 46 H 0.000000 47 H 1.774078 0.000000 48 H 1.771102 1.770677 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): 0.2372761 0.0718538 0.0647782 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 3123.9164235677 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 : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-22563.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2944. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1101 587. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2944. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2609 497. Error on total polarization charges = 0.00496 SCF Done: E(RM06L) = -1795.27804796 A.U. after 3 cycles NFock= 3 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 0.000000180 -0.000002483 -0.000000660 2 9 -0.000001017 -0.000000637 0.000000442 3 9 0.000000239 0.000003157 0.000000661 4 8 0.000000279 0.000000854 0.000000045 5 7 -0.000001784 0.000000887 0.000001293 6 7 -0.000001454 0.000000808 0.000000829 7 7 -0.000002425 0.000002005 0.000001982 8 7 0.000000553 -0.000000853 -0.000000601 9 7 0.000001695 -0.000000148 -0.000000951 10 6 -0.000001983 0.000001865 0.000001544 11 6 -0.000001956 0.000000824 0.000001120 12 6 -0.000001150 -0.000000089 0.000000596 13 6 -0.000000156 0.000000215 0.000000155 14 6 0.000000318 -0.000000667 -0.000000337 15 6 0.000001221 -0.000000352 -0.000000750 16 6 0.000000322 -0.000001240 -0.000000559 17 6 0.000000229 -0.000002474 -0.000000795 18 6 0.000000538 -0.000001501 -0.000000688 19 6 0.000001207 -0.000000187 -0.000001198 20 6 0.000000829 -0.000001266 -0.000000704 21 6 0.000000754 -0.000001964 -0.000000708 22 6 0.000001170 -0.000001707 -0.000001002 23 6 0.000001338 -0.000000725 -0.000000765 24 6 0.000001329 -0.000000059 -0.000000473 25 6 0.000001267 -0.000000369 -0.000000658 26 6 -0.000000300 0.000000788 0.000000367 27 6 0.000000059 0.000001722 0.000000395 28 6 -0.000000098 0.000002241 0.000000584 29 6 -0.000000468 0.000001786 0.000000711 30 6 -0.000000780 0.000000820 0.000000634 31 6 -0.000000697 0.000000353 0.000000461 32 1 -0.000002160 0.000002231 0.000001710 33 1 -0.000002189 0.000000969 0.000001441 34 1 0.000000388 0.000000459 -0.000000025 35 1 -0.000000055 -0.000001134 -0.000000258 36 1 0.000000294 -0.000003140 -0.000000940 37 1 0.000000406 -0.000002632 -0.000000900 38 1 0.000000833 -0.000002117 -0.000001075 39 1 0.000001566 0.000000755 -0.000000707 40 1 0.000001223 0.000000225 -0.000000664 41 1 0.000000354 0.000002086 0.000000330 42 1 -0.000000557 0.000002208 0.000000866 43 1 -0.000001136 0.000000455 0.000000735 44 1 -0.000001514 -0.000000606 0.000000628 45 1 -0.000001086 -0.000000547 0.000000472 46 1 0.000001577 0.000000145 -0.000000823 47 1 0.000001591 -0.000000968 -0.000001107 48 1 0.000001205 0.000000007 -0.000000652 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003157 RMS 0.000001173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000452 RMS 0.000000053 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 27 DE= -1.77D-11 DEPred=-2.98D-12 R= 5.96D+00 Trust test= 5.96D+00 RLast= 1.67D-05 DXMaxT set to 7.89D-02 ITU= 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 -1 1 0 Eigenvalues --- 0.00164 0.00236 0.00319 0.00386 0.00657 Eigenvalues --- 0.00807 0.00958 0.01249 0.01316 0.01621 Eigenvalues --- 0.01636 0.01805 0.01883 0.02044 0.02046 Eigenvalues --- 0.02122 0.02131 0.02151 0.02173 0.02174 Eigenvalues --- 0.02184 0.02208 0.02213 0.02216 0.02232 Eigenvalues --- 0.02238 0.02255 0.02262 0.02274 0.02324 Eigenvalues --- 0.02344 0.02434 0.02549 0.03328 0.03491 Eigenvalues --- 0.04454 0.04713 0.04862 0.05036 0.05408 Eigenvalues --- 0.05559 0.05650 0.05930 0.06547 0.06753 Eigenvalues --- 0.07631 0.08336 0.08892 0.09561 0.12673 Eigenvalues --- 0.15418 0.15668 0.15925 0.15989 0.15993 Eigenvalues --- 0.15999 0.16003 0.16005 0.16008 0.16016 Eigenvalues --- 0.16021 0.16047 0.16201 0.16459 0.16746 Eigenvalues --- 0.19236 0.19455 0.20507 0.22043 0.22249 Eigenvalues --- 0.22734 0.22975 0.23293 0.23474 0.24114 Eigenvalues --- 0.24467 0.24708 0.24898 0.24951 0.24993 Eigenvalues --- 0.25077 0.25292 0.26056 0.26098 0.26371 Eigenvalues --- 0.28278 0.29491 0.29905 0.30004 0.31681 Eigenvalues --- 0.33605 0.34131 0.34251 0.34496 0.34564 Eigenvalues --- 0.34612 0.34780 0.34957 0.35291 0.35392 Eigenvalues --- 0.35416 0.35470 0.35485 0.35520 0.35653 Eigenvalues --- 0.35715 0.36032 0.36548 0.37351 0.38411 Eigenvalues --- 0.38874 0.39659 0.41566 0.41935 0.42267 Eigenvalues --- 0.43026 0.43546 0.45199 0.45449 0.46402 Eigenvalues --- 0.46468 0.46739 0.46947 0.47181 0.47582 Eigenvalues --- 0.47906 0.49482 0.49885 0.50343 0.51026 Eigenvalues --- 0.52065 0.53364 0.53756 0.55190 0.58427 Eigenvalues --- 0.64132 0.67323 1.22832 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-3.77110006D-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= 1.63637894D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000429 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 3.29798 -0.00000 0.00000 -0.00000 -0.00000 3.29798 R2 3.23768 -0.00000 0.00000 -0.00000 -0.00000 3.23768 R3 2.57114 0.00000 0.00000 0.00000 0.00000 2.57114 R4 2.54162 0.00000 0.00000 -0.00000 -0.00000 2.54162 R5 2.65914 0.00000 0.00000 0.00000 0.00000 2.65914 R6 1.83839 0.00000 0.00000 0.00000 0.00000 1.83839 R7 2.56787 -0.00000 0.00000 -0.00000 -0.00000 2.56787 R8 2.55266 -0.00000 0.00000 0.00000 0.00000 2.55266 R9 2.73057 -0.00000 0.00000 -0.00000 -0.00000 2.73057 R10 2.50544 0.00000 0.00000 0.00000 0.00000 2.50544 R11 2.56839 -0.00000 0.00000 -0.00000 -0.00000 2.56839 R12 2.49712 0.00000 0.00000 0.00000 0.00000 2.49712 R13 2.46813 -0.00000 0.00000 0.00000 0.00000 2.46813 R14 2.60553 0.00000 0.00000 0.00000 0.00000 2.60553 R15 2.20866 0.00000 0.00000 0.00000 0.00000 2.20866 R16 2.04323 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04521 -0.00000 0.00000 -0.00000 -0.00000 2.04521 R18 2.92918 -0.00000 0.00000 -0.00000 -0.00000 2.92918 R19 2.06507 0.00000 0.00000 0.00000 0.00000 2.06507 R20 2.06461 0.00000 0.00000 0.00000 0.00000 2.06461 R21 2.95405 0.00000 0.00000 0.00000 0.00000 2.95405 R22 2.87267 -0.00000 0.00000 -0.00000 -0.00000 2.87267 R23 2.88869 -0.00000 0.00000 -0.00000 -0.00000 2.88869 R24 2.83458 -0.00000 0.00000 -0.00000 -0.00000 2.83458 R25 2.06816 0.00000 0.00000 0.00000 0.00000 2.06816 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06453 -0.00000 0.00000 0.00000 0.00000 2.06453 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59863 0.00000 0.00000 0.00000 0.00000 2.59863 R30 2.04175 0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76622 0.00000 0.00000 0.00000 0.00000 2.76622 R32 2.69228 -0.00000 0.00000 -0.00000 -0.00000 2.69228 R33 2.65266 0.00000 0.00000 0.00000 0.00000 2.65266 R34 2.65124 0.00000 0.00000 0.00000 0.00000 2.65124 R35 2.61438 -0.00000 0.00000 -0.00000 -0.00000 2.61438 R36 2.05200 0.00000 0.00000 0.00000 0.00000 2.05200 R37 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R38 2.05007 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R39 2.65065 -0.00000 0.00000 -0.00000 -0.00000 2.65065 R40 2.61734 -0.00000 0.00000 -0.00000 -0.00000 2.61734 R41 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 R42 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R43 2.63753 0.00000 0.00000 0.00000 0.00000 2.63753 R44 2.63832 -0.00000 0.00000 -0.00000 -0.00000 2.63832 R45 2.62073 0.00000 0.00000 0.00000 0.00000 2.62073 R46 2.04576 -0.00000 0.00000 0.00000 0.00000 2.04576 R47 2.62103 -0.00000 0.00000 -0.00000 -0.00000 2.62103 R48 2.62828 -0.00000 0.00000 -0.00000 -0.00000 2.62828 R49 2.04806 -0.00000 0.00000 -0.00000 -0.00000 2.04806 R50 2.61799 -0.00000 0.00000 0.00000 0.00000 2.61799 R51 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 A1 1.55895 0.00000 0.00000 0.00000 0.00000 1.55895 A2 1.86166 0.00000 0.00000 0.00000 0.00000 1.86166 A3 1.91421 -0.00000 0.00000 -0.00000 -0.00000 1.91421 A4 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A5 2.26357 -0.00000 0.00000 -0.00000 -0.00000 2.26357 A6 1.77476 0.00000 0.00000 0.00000 0.00000 1.77476 A7 1.77919 0.00000 0.00000 0.00000 0.00000 1.77919 A8 1.95605 0.00000 0.00000 0.00000 0.00000 1.95605 A9 2.02392 -0.00000 0.00000 -0.00000 -0.00000 2.02392 A10 2.11371 0.00000 0.00000 0.00000 0.00000 2.11371 A11 2.14552 0.00000 0.00000 0.00000 0.00000 2.14552 A12 1.93262 0.00000 0.00000 0.00000 0.00000 1.93262 A13 2.14065 -0.00000 0.00000 -0.00000 -0.00000 2.14065 A14 2.20986 -0.00000 0.00000 -0.00000 -0.00000 2.20986 A15 1.95746 -0.00000 0.00000 -0.00000 -0.00000 1.95746 A16 1.90353 0.00000 0.00000 0.00000 0.00000 1.90353 A17 1.86020 0.00000 0.00000 0.00000 0.00000 1.86020 A18 1.93026 0.00000 0.00000 -0.00000 -0.00000 1.93026 A19 1.91651 0.00000 0.00000 0.00000 0.00000 1.91652 A20 1.89361 -0.00000 0.00000 0.00000 0.00000 1.89361 A21 1.91680 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-4.463639D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.939810 8.026657 6.699295 2 9 0 -2.031145 10.798000 2.879480 3 9 0 2.339231 9.531543 -0.080905 4 8 0 1.112800 8.395460 4.405360 5 7 0 1.139357 11.166638 5.049076 6 7 0 2.191804 10.892256 5.863668 7 7 0 2.720429 12.545348 4.390363 8 7 0 -0.473034 7.344734 6.497175 9 7 0 3.686976 4.179648 12.063184 10 6 0 3.102579 11.749379 5.423631 11 6 0 1.479738 12.142503 4.179298 12 6 0 -0.070631 10.380660 5.126949 13 6 0 -0.040781 9.164871 4.165887 14 6 0 -1.326516 8.300510 4.374251 15 6 0 -1.317393 7.078313 3.456177 16 6 0 -1.448521 7.870898 5.806223 17 6 0 -2.169813 7.337050 8.065665 18 6 0 -0.857197 7.037961 7.785337 19 6 0 2.914967 4.669668 11.335234 20 6 0 0.108893 6.436348 8.705938 21 6 0 -0.193319 6.260269 10.065390 22 6 0 0.719795 5.682360 10.929234 23 6 0 1.971645 5.265409 10.449239 24 6 0 2.286410 5.440956 9.093668 25 6 0 1.363895 6.019256 8.237591 26 6 0 0.049698 9.655052 2.729785 27 6 0 1.163335 9.349902 1.945732 28 6 0 1.254514 9.840527 0.651796 29 6 0 0.270118 10.638351 0.087716 30 6 0 -0.845348 10.949972 0.857793 31 6 0 -0.934161 10.458125 2.149879 32 1 0 4.083092 11.803815 5.876053 33 1 0 0.795939 12.522807 3.431562 34 1 0 1.005850 7.999429 5.287476 35 1 0 -2.193025 8.923966 4.132942 36 1 0 -2.718645 7.176198 8.982332 37 1 0 -1.151393 6.589213 10.456549 38 1 0 0.477422 5.552881 11.978703 39 1 0 3.253749 5.120267 8.721612 40 1 0 1.605878 6.149305 7.188393 41 1 0 1.956463 8.738950 2.357610 42 1 0 0.379182 11.004489 -0.926504 43 1 0 -1.645888 11.570370 0.471084 44 1 0 -0.927771 11.022367 4.908534 45 1 0 -0.151394 10.034144 6.159934 46 1 0 -0.427592 6.473149 3.644143 47 1 0 -2.201493 6.458724 3.623633 48 1 0 -1.308247 7.384312 2.406795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.805934 0.000000 3 F 8.723764 5.428441 0.000000 4 O 4.671381 4.240861 4.787629 0.000000 5 N 5.405766 3.859421 5.516333 2.845084 0.000000 6 N 5.936614 5.171805 6.100100 3.086244 1.358856 7 N 7.601844 5.283318 5.405605 4.450423 2.198757 8 N 2.567266 5.238366 7.480782 2.827469 4.393603 9 N 9.353345 12.682268 13.339344 9.112723 10.222822 10 C 7.210856 5.808008 5.983428 4.030493 2.081855 11 C 6.543926 3.977879 5.070026 3.771748 1.350809 12 C 4.030607 3.011463 5.800877 2.421202 1.444956 13 C 4.014730 2.878108 4.882023 1.407157 2.485924 14 C 2.843156 2.994712 5.899285 2.441362 3.840653 15 C 3.748253 3.831199 5.648025 2.922613 5.028653 16 C 1.745217 4.180096 7.194656 2.966133 4.258202 17 C 1.713306 6.236499 9.566289 5.029275 5.892042 18 C 2.548388 6.291540 8.849455 4.141006 5.340349 19 C 8.187779 11.555097 12.421656 8.071709 9.212991 20 C 3.981242 7.586263 9.579313 4.831244 6.067136 21 C 4.689769 8.695166 10.957297 6.188774 7.142261 22 C 6.064719 9.926530 11.775481 7.076461 8.051683 23 C 6.768231 10.194761 11.367452 6.860270 8.042323 24 C 6.303351 9.271210 10.045321 5.664510 7.103371 25 C 4.991782 7.941791 9.082115 4.516125 6.059091 26 C 5.229325 2.378792 3.627284 2.350386 2.975124 27 C 6.417409 3.629543 2.350102 2.638804 3.596088 28 C 7.579889 4.083489 1.344965 4.024618 4.594334 29 C 7.799843 3.621497 2.352591 4.937887 5.064558 30 C 6.859715 2.348708 3.610351 4.790105 4.642504 31 C 5.534605 1.360590 4.068175 3.678565 3.634118 32 H 8.016595 6.882951 6.609812 4.754204 3.123373 33 H 6.696960 3.357405 4.864857 4.252491 2.138570 34 H 4.190728 4.780563 5.739756 0.972834 3.178973 35 H 2.819401 2.260392 6.218280 3.358871 4.119909 36 H 2.446314 7.129860 10.642933 6.092228 6.802815 37 H 4.402457 8.712050 11.483888 6.708650 7.445879 38 H 6.757897 10.798150 12.834727 8.114153 8.942715 39 H 7.134216 9.710678 9.888378 5.825855 7.383548 40 H 4.942362 7.307875 8.051089 3.610209 5.474299 41 H 6.582634 4.518080 2.592502 2.241213 3.715551 42 H 8.833799 4.509748 2.593530 5.981138 6.025920 43 H 7.281672 2.558388 4.510286 5.759249 5.373881 44 H 4.028573 2.320525 6.147387 3.364187 2.076918 45 H 3.477956 3.857243 6.738241 2.713301 2.045138 46 H 4.249539 4.675513 5.557433 2.578282 5.143734 47 H 3.530329 4.405916 6.616947 3.917471 5.946227 48 H 4.636826 3.521260 4.909516 3.298205 5.222873 6 7 8 9 10 6 N 0.000000 7 N 2.276573 0.000000 8 N 4.481920 6.456256 0.000000 9 N 9.258977 11.392600 7.635700 0.000000 10 C 1.325822 1.359135 5.773942 10.085931 0.000000 11 C 2.215233 1.321418 5.674897 11.420797 2.082432 12 C 2.433741 3.608108 3.355040 10.034118 3.468526 13 C 3.294048 4.370617 2.989087 10.055641 4.259380 14 C 4.616718 5.864868 2.479666 10.061625 5.710761 15 C 5.714598 6.860407 3.167268 10.369500 6.725020 16 C 4.731159 6.421471 1.306078 8.896529 5.991787 17 C 6.042515 8.034219 2.310688 7.762173 7.365264 18 C 5.276818 7.393008 1.378787 6.864360 6.592037 19 C 8.317548 10.502163 6.483930 1.168772 9.225214 20 C 5.680856 7.922385 2.458137 5.400599 6.925604 21 C 6.693174 8.955338 3.739849 4.834962 7.908173 22 C 7.414162 9.688136 4.881545 3.513993 8.532177 23 C 7.262048 9.500956 5.091056 2.593464 8.281161 24 C 6.337075 8.531227 4.240363 3.517174 7.343807 25 C 5.483345 7.696183 2.856615 4.839011 6.616321 26 C 3.992557 4.271315 4.450174 11.415874 4.578547 27 C 4.334377 4.314121 5.235841 11.638863 4.649080 28 C 5.398913 4.841679 6.586491 12.968508 5.461637 29 C 6.092533 5.305980 7.244401 14.028599 6.142410 30 C 5.855459 5.266786 6.703654 13.854242 6.088682 31 C 4.873639 4.767840 5.367013 12.611416 5.355377 32 H 2.099539 2.148022 6.405270 9.826771 1.081228 33 H 3.243805 2.150225 6.149855 12.347927 3.144379 34 H 3.179140 4.940645 2.019676 8.227356 4.298481 35 H 5.108454 6.109231 3.322942 10.953160 6.139403 36 H 6.902728 8.916136 3.353681 7.713815 8.213707 37 H 7.126549 9.341582 4.087496 5.638892 8.369818 38 H 8.297089 10.559762 5.844763 3.492012 9.394520 39 H 6.527743 8.612548 4.877016 3.498364 7.405718 40 H 4.959213 7.069693 2.495738 5.654565 6.059318 41 H 4.121232 4.382282 4.998229 10.861864 4.447106 42 H 7.028843 6.010388 8.320522 15.041674 6.949530 43 H 6.653396 5.947777 7.452876 14.745813 6.863506 44 H 3.265112 3.987147 4.031817 10.922807 4.127662 45 H 2.512908 4.205341 2.729489 9.157323 3.751335 46 H 5.596073 6.880297 2.983541 9.647283 6.592973 47 H 6.631366 7.865124 3.468404 10.540127 7.704817 48 H 6.042019 6.841130 4.174968 11.334372 6.900036 11 12 13 14 15 11 C 0.000000 12 C 2.530963 0.000000 13 C 3.343419 1.550057 0.000000 14 C 4.761720 2.543782 1.563218 0.000000 15 C 5.830340 3.905303 2.546988 1.528629 0.000000 16 C 5.428461 2.942601 2.519285 1.499998 2.483565 17 C 7.177426 4.722942 4.804370 3.907165 4.694778 18 C 6.672415 4.342735 4.276762 3.667396 4.353737 19 C 10.445600 8.948298 8.963416 8.923479 9.262504 20 C 7.411470 5.329070 5.298990 4.929403 5.477810 21 C 8.487984 6.432797 6.577546 6.151080 6.753846 22 C 9.374039 7.507684 7.645209 7.349143 7.870540 23 C 9.319257 7.659207 7.663953 7.549515 7.937714 24 C 8.349400 6.759525 6.600483 6.595694 6.888370 25 C 7.346925 5.545792 5.333552 5.231427 5.583263 26 C 3.214578 2.507466 1.520150 2.536340 3.006022 27 C 3.589924 3.564447 2.532434 3.632945 3.687218 28 C 4.218186 4.698377 3.805672 4.784354 4.702030 29 C 4.524013 5.057310 4.347330 5.137035 5.151756 30 C 4.226174 4.376071 3.844138 4.429069 4.686594 31 C 3.575274 3.100747 2.556350 3.123632 3.643681 32 H 3.125882 4.454205 5.186041 6.617584 7.573071 33 H 1.082276 2.866021 3.537665 4.818846 5.840317 34 H 4.314822 2.618175 1.926564 2.522808 3.098317 35 H 4.883678 2.759450 2.165936 1.094425 2.152017 36 H 8.084537 5.669615 5.858661 4.943329 5.701883 37 H 8.784404 6.629310 6.887662 6.320882 7.019400 38 H 10.259555 8.399663 8.622940 8.284403 8.842044 39 H 8.549359 7.186435 6.925849 7.070525 7.242520 40 H 6.707383 4.996459 4.576097 4.598479 4.830942 41 H 3.889728 3.804413 2.727683 3.877760 3.831801 42 H 5.345607 6.102113 5.430747 6.190228 6.123816 43 H 4.883413 5.057067 4.691947 5.101833 5.403449 44 H 2.753650 1.092787 2.188280 2.802314 4.220984 45 H 3.320947 1.092545 2.178095 2.752284 4.172145 46 H 6.005487 4.194613 2.768972 2.163417 1.092383 47 H 6.794525 4.709789 3.505131 2.172829 1.092503 48 H 5.792668 4.231907 2.805577 2.170400 1.093125 16 17 18 19 20 16 C 0.000000 17 C 2.431118 0.000000 18 C 2.227182 1.375136 0.000000 19 C 7.736787 6.607571 5.695596 0.000000 20 C 3.590518 2.532532 1.463822 4.231833 0.000000 21 C 4.723364 3.010795 2.498837 3.715368 1.403726 22 C 5.978005 4.391795 3.769437 2.451359 2.425849 23 C 6.328010 5.208147 4.270909 1.424694 2.807141 24 C 5.537294 4.950746 3.760907 2.452466 2.425431 25 C 4.153290 3.775346 2.485065 3.717876 1.402977 26 C 3.859059 6.226635 5.764567 10.349762 6.788075 27 C 4.890055 7.253622 6.597621 10.636520 7.436466 28 C 6.144424 8.541596 7.949912 11.984604 8.818735 29 C 6.581324 8.972152 8.572456 13.004886 9.589399 30 C 5.859306 8.170730 7.955805 12.781195 9.103667 31 C 4.508565 6.801799 6.592559 11.519235 7.761737 32 H 6.787596 7.990320 7.124969 9.058876 7.253427 33 H 5.684794 7.560601 7.195259 11.341522 8.083072 34 H 2.511882 4.271055 3.261084 7.162920 3.864406 35 H 2.112607 4.240891 4.322203 9.801207 5.692044 36 H 3.490486 1.080448 2.217407 6.599730 2.935770 37 H 4.832860 2.704212 2.724573 4.581706 2.162482 38 H 6.868913 5.050047 4.644458 2.671282 3.409885 39 H 6.178739 5.895712 4.631851 2.673730 3.409169 40 H 3.768770 4.054157 2.685664 4.593401 2.150884 41 H 4.923450 7.181460 6.345886 9.903309 7.001197 42 H 7.647843 10.040248 9.651847 14.032476 10.664188 43 H 6.495287 8.710520 8.640779 13.654701 9.861555 44 H 3.317948 5.009162 4.914922 9.819669 6.043717 45 H 2.547015 3.870419 3.480978 8.060019 4.415203 46 H 2.769582 4.830271 4.201554 8.577770 5.090279 47 H 2.706455 4.528146 4.411624 9.425905 5.582850 48 H 3.436939 5.724276 5.408523 10.243137 6.525805 21 22 23 24 25 21 C 0.000000 22 C 1.383468 0.000000 23 C 2.413329 1.404055 0.000000 24 C 2.786499 2.425255 1.402664 0.000000 25 C 2.413267 2.788065 2.414339 1.385038 0.000000 26 C 8.086700 9.135770 9.085858 7.953646 6.729194 27 C 8.792906 9.713440 9.468162 8.223998 7.121862 28 C 10.174980 11.099640 10.836783 9.575293 8.494608 29 C 10.905794 11.929064 11.795120 10.591766 9.431481 30 C 10.353661 11.473070 11.499806 10.391669 9.146263 31 C 8.990337 10.130182 10.212120 9.152064 7.876856 32 H 8.158991 8.620825 8.253666 7.353032 6.814104 33 H 9.176366 10.149513 10.163656 9.188774 8.106582 34 H 5.224093 6.105741 5.920424 4.761588 3.571059 35 H 6.803532 8.073545 8.403876 7.536943 6.159316 36 H 2.896414 4.224317 5.272736 5.298494 4.308165 37 H 1.085871 2.132408 3.392031 3.872264 3.402250 38 H 2.147337 1.084848 2.157453 3.407109 3.872888 39 H 3.871385 3.407413 2.156282 1.084902 2.148024 40 H 3.395076 3.872606 3.398261 2.143585 1.084567 41 H 8.377070 9.183945 8.805690 7.507337 6.505540 42 H 11.985705 12.999985 12.840581 11.618703 10.478685 43 H 11.061548 12.232662 12.345147 11.286347 10.009610 44 H 7.057631 8.214559 8.499917 7.681045 6.431600 45 H 5.431066 6.514846 6.756202 5.970516 4.767818 46 H 6.429045 7.417169 7.316031 6.174832 4.951284 47 H 6.750436 7.906230 8.088756 7.148315 5.847541 48 H 7.820526 8.924213 8.940266 7.836611 6.557584 26 27 28 29 30 26 C 0.000000 27 C 1.395723 0.000000 28 C 2.409153 1.386830 0.000000 29 C 2.827717 2.431082 1.386991 0.000000 30 C 2.445869 2.789021 2.383846 1.390823 0.000000 31 C 1.396137 2.381035 2.723230 2.394845 1.385383 32 H 5.548374 5.476687 6.256854 7.028649 7.085301 33 H 3.045224 3.522783 3.889990 3.874141 3.433937 34 H 3.193289 3.607746 4.994097 5.877305 5.635133 35 H 2.744658 4.028705 4.984374 5.036868 4.080139 36 H 7.273430 8.325173 9.606376 10.001669 9.151980 37 H 8.399100 9.241936 10.606253 11.221804 10.547321 38 H 10.126857 10.749342 12.136169 12.934471 12.431932 39 H 8.168979 8.256646 9.560321 10.672182 10.612620 40 H 5.881424 6.158341 7.515030 8.506197 8.314529 41 H 2.147907 1.082569 2.148489 3.406449 3.871460 42 H 3.911264 3.406214 2.147567 1.083787 2.164754 43 H 3.412504 3.872570 3.381914 2.164881 1.084114 44 H 2.751717 3.993503 4.927366 4.982238 4.052226 45 H 3.456888 4.467237 5.688028 6.116745 5.425220 46 H 3.344901 3.700183 4.808623 5.521220 5.289632 47 H 4.010404 4.743029 5.675596 6.006734 5.446128 48 H 2.665445 3.191370 3.959893 4.296293 3.915049 31 32 33 34 35 31 C 0.000000 32 H 6.392815 0.000000 33 H 2.983098 4.159069 0.000000 34 H 4.433209 4.928407 4.893815 0.000000 35 H 2.805516 7.121911 4.730486 3.524276 0.000000 36 H 7.787030 8.793602 8.470512 5.310511 5.181462 37 H 9.166048 8.693265 9.399473 5.775960 6.820856 38 H 11.075187 9.450787 11.033356 7.144043 8.947148 39 H 9.445581 7.311281 9.424599 5.013574 8.074118 40 H 7.099602 6.311284 7.442534 2.719647 5.609474 41 H 3.369632 5.127903 4.100946 3.167755 4.517111 42 H 3.389324 7.786697 4.633758 6.930847 6.045066 43 H 2.135883 7.879683 3.953996 6.555987 4.551045 44 H 2.815775 5.162897 2.721020 3.608412 2.570155 45 H 4.107679 4.598173 3.812467 2.498092 3.083740 46 H 4.285962 7.331009 6.175806 2.661734 3.059769 47 H 4.446717 8.552158 6.767171 3.928001 2.517318 48 H 3.107132 7.786803 5.646404 3.745896 2.476479 36 37 38 39 40 36 H 0.000000 37 H 2.230279 0.000000 38 H 4.672070 2.458450 0.000000 39 H 6.321734 4.957125 4.301603 0.000000 40 H 4.793144 4.298477 4.957439 2.474906 0.000000 41 H 8.257467 8.937167 10.242267 7.434941 5.492325 42 H 11.065142 12.304926 14.009784 11.660761 9.535678 43 H 9.638511 11.169868 13.158416 11.562071 9.224108 44 H 5.881842 7.105162 9.048598 8.176763 5.946753 45 H 4.767029 5.597182 7.371241 6.504105 4.386081 46 H 5.851450 6.851732 8.433910 6.415860 4.098973 47 H 5.431194 6.914367 8.820676 7.585547 5.224876 48 H 6.728315 8.090446 9.907784 8.112622 5.734200 41 42 43 44 45 41 H 0.000000 42 H 4.290208 0.000000 43 H 4.955083 2.524754 0.000000 44 H 4.476607 5.979642 4.528462 0.000000 45 H 4.536327 7.172216 6.079187 1.773513 0.000000 46 H 3.531676 6.486504 6.126517 4.748078 4.368773 47 H 4.908242 6.930195 6.031268 4.909193 4.839356 48 H 3.534939 5.202305 4.624290 4.431580 4.737718 46 47 48 46 H 0.000000 47 H 1.774078 0.000000 48 H 1.771102 1.770677 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): 0.2372763 0.0718538 0.0647782 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 3123.9163893440 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 : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-22563.chk" B after Tr= -0.000004 0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 848. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 3599 3351. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 848. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2836 2428. Error on total polarization charges = 0.00496 SCF Done: E(RM06L) = -1795.27804796 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000175 -0.000002565 -0.000000687 2 9 -0.000001029 -0.000000574 0.000000348 3 9 0.000000267 0.000003154 0.000000640 4 8 0.000000197 0.000000838 0.000000030 5 7 -0.000001556 0.000000472 0.000000608 6 7 -0.000001493 0.000001130 0.000001555 7 7 -0.000002431 0.000001375 0.000001455 8 7 0.000000601 -0.000000816 -0.000000693 9 7 0.000001695 -0.000000146 -0.000000954 10 6 -0.000002048 0.000001945 0.000001471 11 6 -0.000002086 0.000001784 0.000001800 12 6 -0.000001118 -0.000000323 0.000000468 13 6 -0.000000320 0.000000200 0.000000153 14 6 0.000000325 -0.000000679 -0.000000270 15 6 0.000001215 -0.000000344 -0.000000732 16 6 0.000000374 -0.000001203 -0.000000540 17 6 0.000000309 -0.000002409 -0.000000798 18 6 0.000000473 -0.000001588 -0.000000599 19 6 0.000001586 -0.000000431 -0.000000837 20 6 0.000000786 -0.000001249 -0.000000744 21 6 0.000000664 -0.000001897 -0.000000830 22 6 0.000000868 -0.000001605 -0.000000907 23 6 0.000001268 -0.000000680 -0.000000829 24 6 0.000001393 -0.000000009 -0.000000791 25 6 0.000001163 -0.000000295 -0.000000747 26 6 -0.000000230 0.000000735 0.000000285 27 6 -0.000000029 0.000001730 0.000000472 28 6 -0.000000081 0.000002210 0.000000630 29 6 -0.000000471 0.000001806 0.000000688 30 6 -0.000000851 0.000000831 0.000000710 31 6 -0.000000666 0.000000298 0.000000453 32 1 -0.000002145 0.000002184 0.000001720 33 1 -0.000002180 0.000000980 0.000001510 34 1 0.000000346 0.000000494 -0.000000074 35 1 -0.000000000 -0.000001175 -0.000000248 36 1 0.000000312 -0.000003123 -0.000000942 37 1 0.000000429 -0.000002640 -0.000000905 38 1 0.000000837 -0.000002140 -0.000000971 39 1 0.000001657 0.000000717 -0.000000719 40 1 0.000001220 0.000000218 -0.000000641 41 1 0.000000359 0.000002079 0.000000338 42 1 -0.000000554 0.000002215 0.000000842 43 1 -0.000001134 0.000000460 0.000000721 44 1 -0.000001440 -0.000000596 0.000000665 45 1 -0.000001045 -0.000000527 0.000000477 46 1 0.000001581 0.000000134 -0.000000826 47 1 0.000001603 -0.000000972 -0.000001112 48 1 0.000001205 -0.000000003 -0.000000640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003154 RMS 0.000001174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000311 RMS 0.000000055 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 28 DE= 8.19D-12 DEPred=-4.46D-12 R=-1.83D+00 Trust test=-1.83D+00 RLast= 1.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00163 0.00231 0.00321 0.00388 0.00647 Eigenvalues --- 0.00805 0.00958 0.01249 0.01314 0.01621 Eigenvalues --- 0.01636 0.01805 0.01884 0.02044 0.02046 Eigenvalues --- 0.02122 0.02131 0.02151 0.02173 0.02174 Eigenvalues --- 0.02183 0.02208 0.02213 0.02216 0.02232 Eigenvalues --- 0.02238 0.02254 0.02263 0.02275 0.02324 Eigenvalues --- 0.02359 0.02442 0.02608 0.03332 0.03488 Eigenvalues --- 0.04461 0.04718 0.04865 0.05036 0.05411 Eigenvalues --- 0.05559 0.05650 0.05929 0.06545 0.06754 Eigenvalues --- 0.07626 0.08336 0.08883 0.09571 0.12673 Eigenvalues --- 0.15433 0.15656 0.15921 0.15976 0.15994 Eigenvalues --- 0.15999 0.16001 0.16004 0.16008 0.16018 Eigenvalues --- 0.16021 0.16051 0.16201 0.16463 0.16756 Eigenvalues --- 0.19243 0.19448 0.20514 0.22043 0.22246 Eigenvalues --- 0.22778 0.22982 0.23280 0.23471 0.24130 Eigenvalues --- 0.24466 0.24693 0.24901 0.24962 0.24993 Eigenvalues --- 0.25082 0.25278 0.26061 0.26108 0.26363 Eigenvalues --- 0.28201 0.29492 0.29907 0.29995 0.31695 Eigenvalues --- 0.33602 0.34140 0.34252 0.34495 0.34565 Eigenvalues --- 0.34614 0.34800 0.34962 0.35292 0.35392 Eigenvalues --- 0.35420 0.35472 0.35485 0.35520 0.35651 Eigenvalues --- 0.35703 0.36031 0.36555 0.37349 0.38397 Eigenvalues --- 0.38823 0.39657 0.41568 0.41993 0.42267 Eigenvalues --- 0.43009 0.43505 0.45199 0.45456 0.46344 Eigenvalues --- 0.46498 0.46724 0.46944 0.47178 0.47585 Eigenvalues --- 0.47908 0.49491 0.50002 0.50439 0.51208 Eigenvalues --- 0.52057 0.53366 0.53758 0.55136 0.58356 Eigenvalues --- 0.64012 0.67264 1.22797 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-5.82369075D-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= 1.63049788D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000417 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 3.29798 -0.00000 0.00000 -0.00000 -0.00000 3.29798 R2 3.23768 -0.00000 0.00000 -0.00000 -0.00000 3.23768 R3 2.57114 -0.00000 0.00000 -0.00000 -0.00000 2.57114 R4 2.54162 0.00000 0.00000 0.00000 0.00000 2.54162 R5 2.65914 -0.00000 0.00000 -0.00000 -0.00000 2.65914 R6 1.83839 -0.00000 0.00000 0.00000 0.00000 1.83839 R7 2.56787 0.00000 0.00000 0.00000 0.00000 2.56787 R8 2.55266 0.00000 0.00000 0.00000 0.00000 2.55266 R9 2.73057 0.00000 0.00000 0.00000 0.00000 2.73057 R10 2.50544 0.00000 0.00000 0.00000 0.00000 2.50544 R11 2.56839 -0.00000 0.00000 -0.00000 -0.00000 2.56839 R12 2.49712 -0.00000 0.00000 -0.00000 -0.00000 2.49712 R13 2.46813 -0.00000 0.00000 -0.00000 -0.00000 2.46813 R14 2.60553 0.00000 0.00000 0.00000 0.00000 2.60553 R15 2.20866 0.00000 0.00000 0.00000 0.00000 2.20866 R16 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04521 -0.00000 0.00000 -0.00000 -0.00000 2.04520 R18 2.92918 0.00000 0.00000 0.00000 0.00000 2.92918 R19 2.06507 -0.00000 0.00000 -0.00000 -0.00000 2.06507 R20 2.06461 0.00000 0.00000 0.00000 0.00000 2.06461 R21 2.95405 -0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.87267 0.00000 0.00000 0.00000 0.00000 2.87267 R23 2.88869 -0.00000 0.00000 -0.00000 -0.00000 2.88869 R24 2.83458 -0.00000 0.00000 -0.00000 -0.00000 2.83458 R25 2.06816 -0.00000 0.00000 -0.00000 -0.00000 2.06816 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59863 -0.00000 0.00000 -0.00000 -0.00000 2.59863 R30 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76622 0.00000 0.00000 0.00000 0.00000 2.76622 R32 2.69228 0.00000 0.00000 0.00000 0.00000 2.69228 R33 2.65266 0.00000 0.00000 0.00000 0.00000 2.65266 R34 2.65124 0.00000 0.00000 0.00000 0.00000 2.65124 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D103 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D104 3.13020 -0.00000 0.00000 0.00000 0.00000 3.13020 D105 -0.02370 0.00000 0.00000 0.00000 0.00000 -0.02370 D106 3.10266 -0.00000 0.00000 -0.00000 -0.00000 3.10266 D107 -3.12688 0.00000 0.00000 0.00000 0.00000 -3.12688 D108 -0.00052 -0.00000 0.00000 -0.00000 -0.00000 -0.00052 D109 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D110 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D111 0.01069 -0.00000 0.00000 -0.00000 -0.00000 0.01069 D112 -3.12936 0.00000 0.00000 0.00000 0.00000 -3.12936 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D115 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D116 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D117 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D118 3.13995 -0.00000 0.00000 -0.00000 -0.00000 3.13995 D119 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D120 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D121 3.12684 -0.00000 0.00000 -0.00000 -0.00000 3.12684 D122 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D123 -0.01266 -0.00000 0.00000 -0.00000 -0.00000 -0.01266 D124 -3.13926 0.00000 0.00000 0.00000 0.00000 -3.13926 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-7.604544D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.939810 8.026657 6.699295 2 9 0 -2.031147 10.798000 2.879476 3 9 0 2.339233 9.531542 -0.080903 4 8 0 1.112798 8.395460 4.405360 5 7 0 1.139355 11.166637 5.049080 6 7 0 2.191798 10.892256 5.863676 7 7 0 2.720431 12.545341 4.390367 8 7 0 -0.473035 7.344733 6.497173 9 7 0 3.686980 4.179650 12.063181 10 6 0 3.102577 11.749375 5.423639 11 6 0 1.479737 12.142505 4.179306 12 6 0 -0.070634 10.380660 5.126949 13 6 0 -0.040783 9.164871 4.165886 14 6 0 -1.326518 8.300509 4.374250 15 6 0 -1.317394 7.078312 3.456177 16 6 0 -1.448522 7.870897 5.806221 17 6 0 -2.169812 7.337053 8.065665 18 6 0 -0.857197 7.037962 7.785336 19 6 0 2.914970 4.669669 11.335231 20 6 0 0.108894 6.436350 8.705936 21 6 0 -0.193316 6.260275 10.065390 22 6 0 0.719799 5.682365 10.929233 23 6 0 1.971647 5.265411 10.449236 24 6 0 2.286410 5.440954 9.093664 25 6 0 1.363895 6.019254 8.237588 26 6 0 0.049697 9.655052 2.729784 27 6 0 1.163335 9.349901 1.945732 28 6 0 1.254515 9.840526 0.651796 29 6 0 0.270121 10.638350 0.087716 30 6 0 -0.845346 10.949971 0.857791 31 6 0 -0.934162 10.458125 2.149876 32 1 0 4.083090 11.803808 5.876061 33 1 0 0.795941 12.522811 3.431569 34 1 0 1.005846 7.999429 5.287475 35 1 0 -2.193028 8.923965 4.132940 36 1 0 -2.718643 7.176202 8.982333 37 1 0 -1.151389 6.589221 10.456549 38 1 0 0.477427 5.552890 11.978703 39 1 0 3.253748 5.120262 8.721607 40 1 0 1.605875 6.149300 7.188389 41 1 0 1.956462 8.738950 2.357612 42 1 0 0.379185 11.004488 -0.926505 43 1 0 -1.645886 11.570370 0.471080 44 1 0 -0.927774 11.022367 4.908534 45 1 0 -0.151399 10.034143 6.159934 46 1 0 -0.427591 6.473149 3.644142 47 1 0 -2.201492 6.458722 3.623632 48 1 0 -1.308247 7.384311 2.406794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.805937 0.000000 3 F 8.723764 5.428441 0.000000 4 O 4.671379 4.240862 4.787628 0.000000 5 N 5.405763 3.859424 5.516336 2.845084 0.000000 6 N 5.936608 5.171808 6.100107 3.086247 1.358856 7 N 7.601841 5.283322 5.405604 4.450419 2.198757 8 N 2.567266 5.238368 7.480779 2.827467 4.393600 9 N 9.353345 12.682270 13.339338 9.112721 10.222817 10 C 7.210851 5.808012 5.983432 4.030491 2.081855 11 C 6.543924 3.977883 5.070033 3.771749 1.350809 12 C 4.030604 3.011465 5.800878 2.421202 1.444956 13 C 4.014729 2.878109 4.882022 1.407157 2.485925 14 C 2.843157 2.994714 5.899285 2.441362 3.840653 15 C 3.748254 3.831202 5.648025 2.922611 5.028653 16 C 1.745217 4.180098 7.194655 2.966132 4.258201 17 C 1.713306 6.236501 9.566287 5.029273 5.892036 18 C 2.548387 6.291542 8.849452 4.141004 5.340344 19 C 8.187779 11.555099 12.421650 8.071707 9.212985 20 C 3.981242 7.586265 9.579309 4.831241 6.067130 21 C 4.689769 8.695168 10.957292 6.188771 7.142252 22 C 6.064719 9.926531 11.775475 7.076457 8.051675 23 C 6.768231 10.194763 11.367446 6.860268 8.042318 24 C 6.303351 9.271212 10.045316 5.664509 7.103368 25 C 4.991782 7.941794 9.082111 4.516124 6.059089 26 C 5.229325 2.378792 3.627284 2.350385 2.975127 27 C 6.417408 3.629543 2.350102 2.638803 3.596091 28 C 7.579889 4.083489 1.344965 4.024617 4.594337 29 C 7.799845 3.621497 2.352591 4.937886 5.064562 30 C 6.859717 2.348708 3.610351 4.790105 4.642509 31 C 5.534607 1.360590 4.068175 3.678564 3.634122 32 H 8.016589 6.882954 6.609814 4.754201 3.123373 33 H 6.696960 3.357410 4.864863 4.252492 2.138570 34 H 4.190725 4.780564 5.739754 0.972834 3.178973 35 H 2.819401 2.260396 6.218280 3.358871 4.119911 36 H 2.446314 7.129862 10.642931 6.092225 6.802808 37 H 4.402457 8.712051 11.483883 6.708645 7.445869 38 H 6.757898 10.798151 12.834721 8.114149 8.942705 39 H 7.134216 9.710681 9.888372 5.825854 7.383547 40 H 4.942362 7.307878 8.051085 3.610209 5.474300 41 H 6.582632 4.518081 2.592503 2.241211 3.715552 42 H 8.833800 4.509748 2.593530 5.981137 6.025924 43 H 7.281675 2.558388 4.510286 5.759249 5.373886 44 H 4.028572 2.320528 6.147388 3.364187 2.076918 45 H 3.477951 3.857245 6.738242 2.713302 2.045137 46 H 4.249540 4.675515 5.557431 2.578281 5.143734 47 H 3.530331 4.405919 6.616947 3.917470 5.946228 48 H 4.636828 3.521262 4.909516 3.298204 5.222875 6 7 8 9 10 6 N 0.000000 7 N 2.276573 0.000000 8 N 4.481916 6.456251 0.000000 9 N 9.258969 11.392589 7.635700 0.000000 10 C 1.325822 1.359135 5.773937 10.085920 0.000000 11 C 2.215233 1.321418 5.674895 11.420791 2.082432 12 C 2.433741 3.608108 3.355039 10.034116 3.468526 13 C 3.294051 4.370615 2.989086 10.055640 4.259380 14 C 4.616719 5.864867 2.479666 10.061625 5.710760 15 C 5.714600 6.860405 3.167267 10.369499 6.725019 16 C 4.731156 6.421467 1.306078 8.896529 5.991783 17 C 6.042505 8.034212 2.310689 7.762173 7.365255 18 C 5.276810 7.393001 1.378787 6.864361 6.592028 19 C 8.317540 10.502152 6.483930 1.168772 9.225202 20 C 5.680848 7.922376 2.458137 5.400600 6.925594 21 C 6.693162 8.955326 3.739849 4.834962 7.908159 22 C 7.414149 9.688124 4.881545 3.513993 8.532163 23 C 7.262039 9.500946 5.091057 2.593465 8.281149 24 C 6.337071 8.531219 4.240363 3.517174 7.343799 25 C 5.483341 7.696176 2.856615 4.839011 6.616315 26 C 3.992562 4.271315 4.450173 11.415873 4.578550 27 C 4.334384 4.314120 5.235839 11.638859 4.649082 28 C 5.398919 4.841678 6.586489 12.968504 5.461641 29 C 6.092539 5.305982 7.244400 14.028596 6.142415 30 C 5.855465 5.266789 6.703654 13.854241 6.088687 31 C 4.873644 4.767843 5.367013 12.611415 5.355381 32 H 2.099539 2.148022 6.405263 9.826756 1.081228 33 H 3.243806 2.150225 6.149855 12.347921 3.144379 34 H 3.179141 4.940641 2.019674 8.227355 4.298479 35 H 5.108455 6.109232 3.322942 10.953160 6.139404 36 H 6.902717 8.916128 3.353682 7.713815 8.213697 37 H 7.126534 9.341569 4.087496 5.638892 8.369803 38 H 8.297074 10.559748 5.844763 3.492012 9.394504 39 H 6.527742 8.612542 4.877016 3.498365 7.405713 40 H 4.959214 7.069689 2.495738 5.654566 6.059315 41 H 4.121238 4.382278 4.998225 10.861859 4.447107 42 H 7.028849 6.010390 8.320521 15.041670 6.949535 43 H 6.653401 5.947782 7.452877 14.745812 6.863511 44 H 3.265112 3.987148 4.031817 10.922806 4.127663 45 H 2.512907 4.205341 2.729488 9.157323 3.751335 46 H 5.596073 6.880292 2.983539 9.647281 6.592970 47 H 6.631367 7.865123 3.468403 10.540126 7.704816 48 H 6.042022 6.841129 4.174966 11.334370 6.900037 11 12 13 14 15 11 C 0.000000 12 C 2.530964 0.000000 13 C 3.343421 1.550057 0.000000 14 C 4.761723 2.543783 1.563218 0.000000 15 C 5.830343 3.905303 2.546988 1.528629 0.000000 16 C 5.428461 2.942600 2.519285 1.499997 2.483565 17 C 7.177421 4.722938 4.804369 3.907165 4.694779 18 C 6.672411 4.342733 4.276761 3.667396 4.353737 19 C 10.445594 8.948296 8.963415 8.923479 9.262503 20 C 7.411464 5.329068 5.298989 4.929402 5.477809 21 C 8.487975 6.432792 6.577544 6.151079 6.753846 22 C 9.374030 7.507680 7.645207 7.349143 7.870540 23 C 9.319251 7.659205 7.663951 7.549515 7.937713 24 C 8.349396 6.759525 6.600483 6.595694 6.888368 25 C 7.346923 5.545792 5.333552 5.231427 5.583261 26 C 3.214584 2.507467 1.520150 2.536341 3.006022 27 C 3.589930 3.564447 2.532434 3.632945 3.687217 28 C 4.218193 4.698378 3.805672 4.784354 4.702030 29 C 4.524020 5.057311 4.347330 5.137036 5.151757 30 C 4.226181 4.376072 3.844138 4.429070 4.686596 31 C 3.575280 3.100749 2.556350 3.123634 3.643682 32 H 3.125882 4.454205 5.186040 6.617582 7.573069 33 H 1.082276 2.866021 3.537667 4.818850 5.840321 34 H 4.314822 2.618175 1.926564 2.522807 3.098314 35 H 4.883682 2.759451 2.165936 1.094425 2.152017 36 H 8.084530 5.669610 5.858659 4.943329 5.701884 37 H 8.784393 6.629304 6.887659 6.320881 7.019400 38 H 10.259544 8.399658 8.622937 8.284403 8.842044 39 H 8.549357 7.186436 6.925849 7.070525 7.242517 40 H 6.707384 4.996461 4.576098 4.598479 4.830939 41 H 3.889733 3.804413 2.727683 3.877759 3.831800 42 H 5.345615 6.102115 5.430747 6.190229 6.123817 43 H 4.883420 5.057069 4.691947 5.101835 5.403451 44 H 2.753650 1.092786 2.188280 2.802315 4.220985 45 H 3.320946 1.092545 2.178095 2.752283 4.172144 46 H 6.005489 4.194613 2.768972 2.163417 1.092383 47 H 6.794528 4.709790 3.505131 2.172829 1.092503 48 H 5.792673 4.231907 2.805578 2.170400 1.093125 16 17 18 19 20 16 C 0.000000 17 C 2.431118 0.000000 18 C 2.227182 1.375136 0.000000 19 C 7.736787 6.607572 5.695596 0.000000 20 C 3.590518 2.532532 1.463822 4.231833 0.000000 21 C 4.723364 3.010795 2.498837 3.715368 1.403726 22 C 5.978005 4.391795 3.769437 2.451359 2.425850 23 C 6.328010 5.208147 4.270909 1.424694 2.807141 24 C 5.537294 4.950746 3.760907 2.452466 2.425432 25 C 4.153290 3.775346 2.485065 3.717877 1.402977 26 C 3.859059 6.226634 5.764566 10.349761 6.788074 27 C 4.890053 7.253620 6.597619 10.636516 7.436463 28 C 6.144424 8.541595 7.949910 11.984600 8.818732 29 C 6.581325 8.972152 8.572455 13.004883 9.589397 30 C 5.859307 8.170731 7.955805 12.781194 9.103666 31 C 4.508566 6.801800 6.592559 11.519235 7.761737 32 H 6.787591 7.990310 7.124959 9.058861 7.253415 33 H 5.684795 7.560597 7.195257 11.341517 8.083069 34 H 2.511880 4.271052 3.261081 7.162918 3.864403 35 H 2.112607 4.240891 4.322203 9.801207 5.692044 36 H 3.490486 1.080448 2.217407 6.599730 2.935770 37 H 4.832860 2.704212 2.724573 4.581707 2.162482 38 H 6.868913 5.050047 4.644458 2.671282 3.409885 39 H 6.178739 5.895712 4.631851 2.673730 3.409169 40 H 3.768770 4.054157 2.685664 4.593401 2.150884 41 H 4.923448 7.181457 6.345882 9.903304 7.001193 42 H 7.647843 10.040249 9.651846 14.032473 10.664186 43 H 6.495289 8.710522 8.640780 13.654700 9.861555 44 H 3.317949 5.009160 4.914921 9.819668 6.043716 45 H 2.547013 3.870413 3.480974 8.060018 4.415201 46 H 2.769582 4.830272 4.201554 8.577768 5.090278 47 H 2.706455 4.528149 4.411624 9.425903 5.582849 48 H 3.436939 5.724277 5.408522 10.243136 6.525804 21 22 23 24 25 21 C 0.000000 22 C 1.383468 0.000000 23 C 2.413329 1.404055 0.000000 24 C 2.786499 2.425255 1.402664 0.000000 25 C 2.413267 2.788065 2.414339 1.385039 0.000000 26 C 8.086698 9.135767 9.085857 7.953645 6.729194 27 C 8.792902 9.713436 9.468158 8.223995 7.121859 28 C 10.174977 11.099636 10.836779 9.575289 8.494605 29 C 10.905792 11.929061 11.795117 10.591764 9.431480 30 C 10.353660 11.473069 11.499805 10.391668 9.146263 31 C 8.990337 10.130181 10.212119 9.152064 7.876856 32 H 8.158975 8.620808 8.253651 7.353022 6.814095 33 H 9.176359 10.149506 10.163651 9.188771 8.106580 34 H 5.224090 6.105738 5.920423 4.761587 3.571058 35 H 6.803532 8.073545 8.403876 7.536943 6.159316 36 H 2.896414 4.224317 5.272736 5.298493 4.308165 37 H 1.085871 2.132408 3.392032 3.872264 3.402250 38 H 2.147337 1.084848 2.157453 3.407109 3.872888 39 H 3.871386 3.407414 2.156282 1.084902 2.148024 40 H 3.395076 3.872606 3.398261 2.143585 1.084567 41 H 8.377065 9.183939 8.805685 7.507333 6.505536 42 H 11.985702 12.999982 12.840577 11.618700 10.478683 43 H 11.061548 12.232662 12.345147 11.286347 10.009611 44 H 7.057628 8.214556 8.499916 7.681046 6.431601 45 H 5.431061 6.514842 6.756201 5.970517 4.767819 46 H 6.429045 7.417169 7.316029 6.174829 4.951281 47 H 6.750437 7.906231 8.088755 7.148312 5.847538 48 H 7.820526 8.924212 8.940264 7.836608 6.557582 26 27 28 29 30 26 C 0.000000 27 C 1.395723 0.000000 28 C 2.409153 1.386830 0.000000 29 C 2.827717 2.431082 1.386991 0.000000 30 C 2.445869 2.789021 2.383846 1.390823 0.000000 31 C 1.396137 2.381035 2.723230 2.394845 1.385383 32 H 5.548375 5.476688 6.256856 7.028653 7.085305 33 H 3.045229 3.522789 3.889997 3.874149 3.433945 34 H 3.193289 3.607745 4.994096 5.877304 5.635132 35 H 2.744659 4.028706 4.984375 5.036870 4.080141 36 H 7.273429 8.325170 9.606375 10.001669 9.151981 37 H 8.399097 9.241931 10.606249 11.221802 10.547320 38 H 10.126855 10.749337 12.136165 12.934468 12.431930 39 H 8.168978 8.256643 9.560317 10.672179 10.612619 40 H 5.881424 6.158339 7.515028 8.506196 8.314529 41 H 2.147907 1.082570 2.148489 3.406449 3.871460 42 H 3.911264 3.406214 2.147567 1.083787 2.164754 43 H 3.412504 3.872570 3.381914 2.164881 1.084114 44 H 2.751718 3.993504 4.927367 4.982240 4.052229 45 H 3.456889 4.467237 5.688028 6.116746 5.425221 46 H 3.344901 3.700182 4.808622 5.521220 5.289632 47 H 4.010404 4.743029 5.675596 6.006735 5.446130 48 H 2.665446 3.191370 3.959894 4.296294 3.915050 31 32 33 34 35 31 C 0.000000 32 H 6.392818 0.000000 33 H 2.983105 4.159069 0.000000 34 H 4.433209 4.928404 4.893816 0.000000 35 H 2.805518 7.121911 4.730491 3.524275 0.000000 36 H 7.787031 8.793590 8.470508 5.310508 5.181463 37 H 9.166047 8.693247 9.399464 5.775956 6.820855 38 H 11.075186 9.450768 11.033347 7.144040 8.947148 39 H 9.445582 7.311274 9.424598 5.013574 8.074118 40 H 7.099603 6.311280 7.442535 2.719648 5.609474 41 H 3.369632 5.127903 4.100951 3.167753 4.517110 42 H 3.389324 7.786702 4.633767 6.930847 6.045067 43 H 2.135883 7.879687 3.954005 6.555987 4.551048 44 H 2.815777 5.162897 2.721020 3.608412 2.570157 45 H 4.107681 4.598173 3.812466 2.498092 3.083739 46 H 4.285963 7.331004 6.175810 2.661732 3.059769 47 H 4.446719 8.552155 6.767176 3.927998 2.517318 48 H 3.107133 7.786802 5.646411 3.745894 2.476479 36 37 38 39 40 36 H 0.000000 37 H 2.230279 0.000000 38 H 4.672070 2.458450 0.000000 39 H 6.321734 4.957125 4.301604 0.000000 40 H 4.793143 4.298477 4.957440 2.474906 0.000000 41 H 8.257464 8.937161 10.242261 7.434937 5.492322 42 H 11.065142 12.304924 14.009781 11.660759 9.535676 43 H 9.638513 11.169868 13.158415 11.562071 9.224109 44 H 5.881839 7.105157 9.048594 8.176766 5.946755 45 H 4.767022 5.597175 7.371236 6.504108 4.386085 46 H 5.851451 6.851733 8.433910 6.415856 4.098969 47 H 5.431197 6.914369 8.820677 7.585543 5.224871 48 H 6.728316 8.090447 9.907784 8.112619 5.734197 41 42 43 44 45 41 H 0.000000 42 H 4.290208 0.000000 43 H 4.955083 2.524754 0.000000 44 H 4.476607 5.979644 4.528464 0.000000 45 H 4.536326 7.172218 6.079189 1.773512 0.000000 46 H 3.531674 6.486504 6.126518 4.748079 4.368772 47 H 4.908241 6.930197 6.031270 4.909195 4.839354 48 H 3.534939 5.202306 4.624292 4.431582 4.737718 46 47 48 46 H 0.000000 47 H 1.774078 0.000000 48 H 1.771102 1.770677 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): 0.2372761 0.0718538 0.0647782 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 3123.9164483866 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 : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-22563.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2256. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1629 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2023. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 2585 2494. Error on total polarization charges = 0.00496 SCF Done: E(RM06L) = -1795.27804796 A.U. after 2 cycles NFock= 2 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 0.000000212 -0.000002416 -0.000000684 2 9 -0.000001051 -0.000000637 0.000000473 3 9 0.000000254 0.000003155 0.000000645 4 8 0.000000300 0.000000835 0.000000084 5 7 -0.000002113 0.000001089 0.000001274 6 7 -0.000001332 0.000000710 0.000001001 7 7 -0.000002699 0.000002254 0.000002441 8 7 0.000000454 -0.000000746 -0.000000729 9 7 0.000001678 -0.000000138 -0.000000967 10 6 -0.000001850 0.000001814 0.000001098 11 6 -0.000001516 0.000000563 0.000000837 12 6 -0.000001249 -0.000000190 0.000000676 13 6 -0.000000184 0.000000279 0.000000085 14 6 0.000000308 -0.000000666 -0.000000221 15 6 0.000001236 -0.000000333 -0.000000747 16 6 0.000000393 -0.000001350 -0.000000516 17 6 0.000000262 -0.000002522 -0.000000839 18 6 0.000000543 -0.000001527 -0.000000574 19 6 0.000001477 -0.000000355 -0.000000951 20 6 0.000000827 -0.000001253 -0.000000729 21 6 0.000000724 -0.000001940 -0.000000782 22 6 0.000000992 -0.000001638 -0.000000957 23 6 0.000001253 -0.000000681 -0.000000813 24 6 0.000001357 -0.000000030 -0.000000673 25 6 0.000001190 -0.000000319 -0.000000714 26 6 -0.000000273 0.000000807 0.000000371 27 6 0.000000007 0.000001738 0.000000431 28 6 -0.000000105 0.000002230 0.000000624 29 6 -0.000000438 0.000001784 0.000000667 30 6 -0.000000823 0.000000840 0.000000643 31 6 -0.000000581 0.000000296 0.000000496 32 1 -0.000002181 0.000002212 0.000001742 33 1 -0.000002228 0.000000933 0.000001422 34 1 0.000000399 0.000000471 -0.000000032 35 1 -0.000000042 -0.000001139 -0.000000269 36 1 0.000000289 -0.000003149 -0.000000915 37 1 0.000000407 -0.000002636 -0.000000901 38 1 0.000000842 -0.000002134 -0.000001012 39 1 0.000001627 0.000000732 -0.000000711 40 1 0.000001222 0.000000220 -0.000000636 41 1 0.000000350 0.000002100 0.000000304 42 1 -0.000000561 0.000002212 0.000000859 43 1 -0.000001146 0.000000465 0.000000723 44 1 -0.000001505 -0.000000587 0.000000620 45 1 -0.000001075 -0.000000528 0.000000457 46 1 0.000001548 0.000000153 -0.000000836 47 1 0.000001598 -0.000000970 -0.000001117 48 1 0.000001204 -0.000000007 -0.000000647 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003155 RMS 0.000001178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000429 RMS 0.000000068 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 29 DE= -1.82D-12 DEPred=-7.60D-12 R= 2.39D-01 Trust test= 2.39D-01 RLast= 2.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00160 0.00235 0.00315 0.00382 0.00645 Eigenvalues --- 0.00803 0.00958 0.01251 0.01319 0.01622 Eigenvalues --- 0.01638 0.01805 0.01883 0.02044 0.02046 Eigenvalues --- 0.02122 0.02131 0.02151 0.02173 0.02174 Eigenvalues --- 0.02184 0.02208 0.02214 0.02216 0.02232 Eigenvalues --- 0.02238 0.02255 0.02263 0.02274 0.02325 Eigenvalues --- 0.02367 0.02443 0.02784 0.03329 0.03486 Eigenvalues --- 0.04457 0.04711 0.04863 0.05037 0.05416 Eigenvalues --- 0.05559 0.05649 0.05930 0.06543 0.06755 Eigenvalues --- 0.07615 0.08336 0.08872 0.09565 0.12673 Eigenvalues --- 0.15440 0.15639 0.15912 0.15969 0.15994 Eigenvalues --- 0.15999 0.16002 0.16005 0.16008 0.16020 Eigenvalues --- 0.16021 0.16055 0.16203 0.16455 0.16753 Eigenvalues --- 0.19251 0.19467 0.20510 0.22044 0.22228 Eigenvalues --- 0.22709 0.22981 0.23301 0.23487 0.24132 Eigenvalues --- 0.24475 0.24699 0.24898 0.24973 0.24993 Eigenvalues --- 0.25086 0.25290 0.26054 0.26100 0.26346 Eigenvalues --- 0.28302 0.29495 0.29909 0.29992 0.31640 Eigenvalues --- 0.33592 0.34137 0.34259 0.34492 0.34563 Eigenvalues --- 0.34615 0.34823 0.34968 0.35294 0.35393 Eigenvalues --- 0.35419 0.35472 0.35485 0.35520 0.35638 Eigenvalues --- 0.35704 0.36033 0.36554 0.37315 0.38400 Eigenvalues --- 0.38796 0.39712 0.41570 0.42035 0.42266 Eigenvalues --- 0.43019 0.43454 0.45199 0.45458 0.46343 Eigenvalues --- 0.46541 0.46722 0.46943 0.47195 0.47591 Eigenvalues --- 0.47909 0.49491 0.49919 0.50441 0.51403 Eigenvalues --- 0.52051 0.53391 0.53745 0.55033 0.58275 Eigenvalues --- 0.63975 0.67256 1.22770 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.06855461D-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= 1.59861695D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000721 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 3.29798 -0.00000 0.00000 -0.00000 -0.00000 3.29798 R2 3.23768 -0.00000 0.00000 0.00000 0.00000 3.23768 R3 2.57114 0.00000 0.00000 0.00000 0.00000 2.57114 R4 2.54162 0.00000 0.00000 -0.00000 -0.00000 2.54162 R5 2.65914 0.00000 0.00000 0.00000 0.00000 2.65914 R6 1.83839 0.00000 0.00000 0.00000 0.00000 1.83839 R7 2.56787 0.00000 0.00000 0.00000 0.00000 2.56787 R8 2.55266 0.00000 0.00000 0.00000 0.00000 2.55266 R9 2.73057 -0.00000 0.00000 0.00000 0.00000 2.73057 R10 2.50544 0.00000 0.00000 0.00000 0.00000 2.50544 R11 2.56839 -0.00000 0.00000 -0.00000 -0.00000 2.56839 R12 2.49712 -0.00000 0.00000 -0.00000 -0.00000 2.49712 R13 2.46813 -0.00000 0.00000 -0.00000 -0.00000 2.46813 R14 2.60553 0.00000 0.00000 0.00000 0.00000 2.60553 R15 2.20866 -0.00000 0.00000 0.00000 0.00000 2.20866 R16 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04520 0.00000 0.00000 -0.00000 -0.00000 2.04520 R18 2.92918 -0.00000 0.00000 -0.00000 -0.00000 2.92918 R19 2.06507 0.00000 0.00000 0.00000 0.00000 2.06507 R20 2.06461 0.00000 0.00000 0.00000 0.00000 2.06461 R21 2.95405 0.00000 0.00000 0.00000 0.00000 2.95405 R22 2.87267 -0.00000 0.00000 -0.00000 -0.00000 2.87267 R23 2.88869 -0.00000 0.00000 -0.00000 -0.00000 2.88869 R24 2.83458 -0.00000 0.00000 -0.00000 -0.00000 2.83458 R25 2.06816 0.00000 0.00000 -0.00000 -0.00000 2.06816 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59863 0.00000 0.00000 0.00000 0.00000 2.59863 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76622 0.00000 0.00000 0.00000 0.00000 2.76622 R32 2.69228 -0.00000 0.00000 -0.00000 -0.00000 2.69228 R33 2.65266 0.00000 0.00000 0.00000 0.00000 2.65266 R34 2.65124 0.00000 0.00000 0.00000 0.00000 2.65124 R35 2.61438 -0.00000 0.00000 -0.00000 -0.00000 2.61438 R36 2.05200 0.00000 0.00000 0.00000 0.00000 2.05200 R37 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R38 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R39 2.65065 -0.00000 0.00000 -0.00000 -0.00000 2.65065 R40 2.61734 0.00000 0.00000 0.00000 0.00000 2.61734 R41 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 R42 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R43 2.63753 -0.00000 0.00000 -0.00000 -0.00000 2.63753 R44 2.63832 -0.00000 0.00000 -0.00000 -0.00000 2.63832 R45 2.62073 0.00000 0.00000 0.00000 0.00000 2.62073 R46 2.04576 -0.00000 0.00000 -0.00000 -0.00000 2.04576 R47 2.62103 -0.00000 0.00000 0.00000 0.00000 2.62103 R48 2.62828 0.00000 0.00000 0.00000 0.00000 2.62828 R49 2.04806 -0.00000 0.00000 0.00000 0.00000 2.04806 R50 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R51 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 A1 1.55895 0.00000 0.00000 0.00000 0.00000 1.55895 A2 1.86166 0.00000 0.00000 0.00000 0.00000 1.86166 A3 1.91421 -0.00000 0.00000 -0.00000 -0.00000 1.91421 A4 2.10183 0.00000 0.00000 -0.00000 -0.00000 2.10183 A5 2.26357 0.00000 0.00000 0.00000 0.00000 2.26357 A6 1.77476 -0.00000 0.00000 0.00000 0.00000 1.77476 A7 1.77919 0.00000 0.00000 0.00000 0.00000 1.77919 A8 1.95605 0.00000 0.00000 0.00000 0.00000 1.95605 A9 2.02392 0.00000 0.00000 -0.00000 -0.00000 2.02392 A10 2.11371 -0.00000 0.00000 -0.00000 -0.00000 2.11371 A11 2.14552 0.00000 0.00000 0.00000 0.00000 2.14552 A12 1.93262 0.00000 0.00000 0.00000 0.00000 1.93262 A13 2.14065 -0.00000 0.00000 -0.00000 -0.00000 2.14065 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95746 -0.00000 0.00000 -0.00000 -0.00000 1.95746 A16 1.90353 0.00000 0.00000 0.00000 0.00000 1.90353 A17 1.86020 0.00000 0.00000 0.00000 0.00000 1.86020 A18 1.93026 0.00000 0.00000 0.00000 0.00000 1.93026 A19 1.91651 0.00000 0.00000 0.00000 0.00000 1.91652 A20 1.89361 -0.00000 0.00000 0.00000 0.00000 1.89361 A21 1.91680 0.00000 0.00000 -0.00000 -0.00000 1.91680 A22 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A23 1.86324 0.00000 0.00000 0.00000 0.00000 1.86324 A24 1.91263 0.00000 0.00000 -0.00000 -0.00000 1.91263 A25 1.91130 -0.00000 0.00000 -0.00000 -0.00000 1.91130 A26 1.93176 -0.00000 0.00000 -0.00000 -0.00000 1.93176 A27 1.93599 -0.00000 0.00000 -0.00000 -0.00000 1.93599 A28 1.93105 0.00000 0.00000 0.00000 0.00000 1.93105 A29 1.88266 -0.00000 0.00000 -0.00000 -0.00000 1.88266 A30 1.92286 -0.00000 0.00000 0.00000 0.00000 1.92287 A31 1.90474 0.00000 0.00000 -0.00000 -0.00000 1.90474 A32 1.88520 -0.00000 0.00000 -0.00000 -0.00000 1.88520 A33 1.92245 0.00000 0.00000 0.00000 0.00000 1.92245 A34 1.93537 0.00000 0.00000 0.00000 0.00000 1.93537 A35 1.93135 0.00000 0.00000 0.00000 0.00000 1.93135 A36 1.89506 -0.00000 0.00000 -0.00000 -0.00000 1.89506 A37 1.88962 -0.00000 0.00000 -0.00000 -0.00000 1.88962 A38 1.88880 -0.00000 0.00000 -0.00000 -0.00000 1.88880 A39 1.98608 -0.00000 0.00000 -0.00000 -0.00000 1.98608 A40 2.13230 -0.00000 0.00000 0.00000 0.00000 2.13230 A41 2.16478 0.00000 0.00000 -0.00000 -0.00000 2.16478 A42 1.93259 -0.00000 0.00000 -0.00000 -0.00000 1.93259 A43 2.10394 0.00000 0.00000 0.00000 0.00000 2.10394 A44 2.24650 0.00000 0.00000 -0.00000 -0.00000 2.24650 A45 1.99108 -0.00000 0.00000 -0.00000 -0.00000 1.99108 A46 2.08877 0.00000 0.00000 0.00000 0.00000 2.08877 A47 2.20329 0.00000 0.00000 -0.00000 -0.00000 2.20329 A48 2.11593 -0.00000 0.00000 -0.00000 -0.00000 2.11593 A49 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A50 2.06984 -0.00000 0.00000 0.00000 0.00000 2.06984 A51 2.11182 -0.00000 0.00000 -0.00000 -0.00000 2.11182 A52 2.09534 -0.00000 0.00000 -0.00000 -0.00000 2.09534 A53 2.07597 0.00000 0.00000 0.00000 0.00000 2.07597 A54 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A55 2.10185 -0.00000 0.00000 -0.00000 -0.00000 2.10185 A56 2.08802 -0.00000 0.00000 0.00000 0.00000 2.08802 A57 2.09662 -0.00000 0.00000 -0.00000 -0.00000 2.09662 A58 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A59 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A60 2.09454 0.00000 0.00000 -0.00000 -0.00000 2.09454 A61 2.08808 0.00000 0.00000 0.00000 0.00000 2.08808 A62 2.10057 -0.00000 0.00000 -0.00000 -0.00000 2.10057 A63 2.11017 -0.00000 0.00000 -0.00000 -0.00000 2.11017 A64 2.07930 0.00000 0.00000 -0.00000 -0.00000 2.07930 A65 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A66 2.10329 0.00000 0.00000 0.00000 0.00000 2.10329 A67 2.13641 -0.00000 0.00000 -0.00000 -0.00000 2.13641 A68 2.04284 0.00000 0.00000 0.00000 0.00000 2.04284 A69 2.09352 -0.00000 0.00000 0.00000 0.00000 2.09352 A70 2.08774 0.00000 0.00000 0.00000 0.00000 2.08774 A71 2.10188 -0.00000 0.00000 -0.00000 -0.00000 2.10188 A72 2.07149 0.00000 0.00000 0.00000 0.00000 2.07149 A73 2.07487 -0.00000 0.00000 -0.00000 -0.00000 2.07487 A74 2.13683 0.00000 0.00000 -0.00000 -0.00000 2.13683 A75 2.06340 -0.00000 0.00000 -0.00000 -0.00000 2.06340 A76 2.09843 0.00000 0.00000 -0.00000 -0.00000 2.09843 A77 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A78 2.08090 -0.00000 0.00000 -0.00000 -0.00000 2.08090 A79 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 A80 2.08118 0.00000 0.00000 0.00000 0.00000 2.08118 A81 2.08188 -0.00000 0.00000 -0.00000 -0.00000 2.08188 A82 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 A83 2.14889 0.00000 0.00000 0.00000 0.00000 2.14889 A84 3.13996 -0.00000 0.00000 -0.00000 -0.00000 3.13996 A85 3.14334 0.00000 0.00000 0.00000 0.00000 3.14334 D1 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D2 3.13396 -0.00000 0.00000 -0.00000 -0.00000 3.13396 D3 0.00467 0.00000 0.00000 0.00000 0.00000 0.00468 D4 -3.11987 0.00000 0.00000 0.00000 0.00000 -3.11987 D5 1.18123 0.00000 0.00000 0.00000 0.00000 1.18123 D6 -0.93017 -0.00000 0.00000 0.00000 0.00000 -0.93017 D7 -3.03132 -0.00000 0.00000 0.00000 0.00000 -3.03132 D8 0.01005 0.00000 0.00000 0.00001 0.00001 0.01006 D9 3.06934 0.00000 0.00000 0.00000 0.00000 3.06934 D10 -0.01252 -0.00000 0.00000 -0.00002 -0.00002 -0.01254 D11 3.13916 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0.00000 0.00000 0.00000 3.13948 D85 0.00279 -0.00000 0.00000 0.00000 0.00000 0.00279 D86 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D87 -3.12714 -0.00000 0.00000 0.00000 0.00000 -3.12714 D88 0.00912 -0.00000 0.00000 0.00000 0.00000 0.00912 D89 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D90 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D91 0.00540 -0.00000 0.00000 0.00000 0.00000 0.00540 D92 -3.13491 -0.00000 0.00000 0.00000 0.00000 -3.13491 D93 3.14013 0.00000 0.00000 0.00000 0.00000 3.14013 D94 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D95 -0.00275 0.00000 0.00000 -0.00000 -0.00000 -0.00275 D96 3.14041 -0.00000 0.00000 -0.00000 -0.00000 3.14041 D97 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D98 -3.13534 -0.00000 0.00000 -0.00000 -0.00000 -3.13534 D99 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D100 0.00469 0.00000 0.00000 -0.00000 -0.00000 0.00469 D101 -3.10389 0.00000 0.00000 -0.00000 -0.00000 -3.10389 D102 0.02625 0.00000 0.00000 0.00000 0.00000 0.02625 D103 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D104 3.13020 -0.00000 0.00000 -0.00000 -0.00000 3.13020 D105 -0.02370 -0.00000 0.00000 -0.00000 -0.00000 -0.02370 D106 3.10266 0.00000 0.00000 0.00000 0.00000 3.10266 D107 -3.12688 -0.00000 0.00000 -0.00000 -0.00000 -3.12688 D108 -0.00052 0.00000 0.00000 0.00000 0.00000 -0.00052 D109 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D110 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D111 0.01069 0.00000 0.00000 0.00000 0.00000 0.01069 D112 -3.12936 0.00000 0.00000 -0.00000 -0.00000 -3.12936 D113 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 -0.00107 0.00000 0.00000 -0.00000 -0.00000 -0.00107 D115 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D116 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D117 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D118 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D119 -3.13942 -0.00000 0.00000 0.00000 0.00000 -3.13942 D120 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D121 3.12684 0.00000 0.00000 0.00000 0.00000 3.12684 D122 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D123 -0.01266 0.00000 0.00000 0.00000 0.00000 -0.01266 D124 -3.13926 -0.00000 0.00000 -0.00000 -0.00000 -3.13926 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.416494D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.939806 8.026663 6.699297 2 9 0 -2.031145 10.797997 2.879480 3 9 0 2.339233 9.531545 -0.080904 4 8 0 1.112802 8.395461 4.405362 5 7 0 1.139355 11.166642 5.049073 6 7 0 2.191803 10.892264 5.863665 7 7 0 2.720420 12.545358 4.390359 8 7 0 -0.473033 7.344732 6.497175 9 7 0 3.686972 4.179638 12.063184 10 6 0 3.102575 11.749390 5.423626 11 6 0 1.479732 12.142506 4.179294 12 6 0 -0.070631 10.380660 5.126950 13 6 0 -0.040779 9.164871 4.165888 14 6 0 -1.326515 8.300509 4.374252 15 6 0 -1.317389 7.078312 3.456179 16 6 0 -1.448520 7.870898 5.806223 17 6 0 -2.169811 7.337054 8.065667 18 6 0 -0.857196 7.037962 7.785338 19 6 0 2.914964 4.669659 11.335234 20 6 0 0.108893 6.436347 8.705939 21 6 0 -0.193316 6.260275 10.065393 22 6 0 0.719797 5.682363 10.929236 23 6 0 1.971642 5.265403 10.449239 24 6 0 2.286405 5.440944 9.093666 25 6 0 1.363892 6.019246 8.237590 26 6 0 0.049700 9.655052 2.729785 27 6 0 1.163337 9.349902 1.945733 28 6 0 1.254515 9.840527 0.651797 29 6 0 0.270119 10.638351 0.087717 30 6 0 -0.845347 10.949970 0.857794 31 6 0 -0.934160 10.458124 2.149879 32 1 0 4.083088 11.803830 5.876048 33 1 0 0.795932 12.522807 3.431558 34 1 0 1.005851 7.999430 5.287478 35 1 0 -2.193024 8.923964 4.132941 36 1 0 -2.718643 7.176205 8.982334 37 1 0 -1.151388 6.589226 10.456552 38 1 0 0.477425 5.552889 11.978706 39 1 0 3.253742 5.120248 8.721609 40 1 0 1.605872 6.149290 7.188390 41 1 0 1.956465 8.738952 2.357611 42 1 0 0.379183 11.004489 -0.926503 43 1 0 -1.645888 11.570368 0.471084 44 1 0 -0.927774 11.022365 4.908537 45 1 0 -0.151391 10.034145 6.159935 46 1 0 -0.427587 6.473148 3.644145 47 1 0 -2.201488 6.458721 3.623634 48 1 0 -1.308243 7.384310 2.406796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.805930 0.000000 3 F 8.723763 5.428441 0.000000 4 O 4.671379 4.240861 4.787630 0.000000 5 N 5.405762 3.859417 5.516332 2.845085 0.000000 6 N 5.936612 5.171802 6.100097 3.086246 1.358856 7 N 7.601840 5.283313 5.405605 4.450427 2.198757 8 N 2.567266 5.238365 7.480782 2.827470 4.393607 9 N 9.353345 12.682269 13.339346 9.112724 10.222833 10 C 7.210854 5.808004 5.983425 4.030496 2.081855 11 C 6.543921 3.977873 5.070024 3.771749 1.350809 12 C 4.030601 3.011462 5.800877 2.421202 1.444956 13 C 4.014727 2.878107 4.882023 1.407157 2.485924 14 C 2.843156 2.994711 5.899285 2.441362 3.840653 15 C 3.748256 3.831200 5.648025 2.922613 5.028653 16 C 1.745217 4.180094 7.194656 2.966133 4.258203 17 C 1.713306 6.236496 9.566288 5.029275 5.892041 18 C 2.548387 6.291539 8.849456 4.141006 5.340352 19 C 8.187779 11.555098 12.421658 8.071710 9.213001 20 C 3.981242 7.586262 9.579314 4.831244 6.067141 21 C 4.689769 8.695164 10.957296 6.188773 7.142262 22 C 6.064719 9.926528 11.775481 7.076460 8.051686 23 C 6.768231 10.194761 11.367453 6.860271 8.042332 24 C 6.303351 9.271212 10.045324 5.664513 7.103385 25 C 4.991782 7.941793 9.082118 4.516128 6.059104 26 C 5.229323 2.378791 3.627284 2.350386 2.975122 27 C 6.417408 3.629542 2.350102 2.638805 3.596087 28 C 7.579888 4.083489 1.344965 4.024618 4.594332 29 C 7.799841 3.621498 2.352591 4.937887 5.064555 30 C 6.859712 2.348708 3.610351 4.790105 4.642501 31 C 5.534602 1.360590 4.068175 3.678564 3.634115 32 H 8.016594 6.882947 6.609810 4.754208 3.123373 33 H 6.696952 3.357398 4.864855 4.252492 2.138570 34 H 4.190727 4.780562 5.739756 0.972834 3.178976 35 H 2.819400 2.260391 6.218279 3.358871 4.119909 36 H 2.446314 7.129857 10.642932 6.092227 6.802814 37 H 4.402457 8.712046 11.483886 6.708647 7.445875 38 H 6.757898 10.798147 12.834726 8.114151 8.942716 39 H 7.134216 9.710682 9.888382 5.825859 7.383565 40 H 4.942362 7.307878 8.051093 3.610214 5.474316 41 H 6.582634 4.518080 2.592502 2.241214 3.715551 42 H 8.833797 4.509748 2.593530 5.981138 6.025917 43 H 7.281669 2.558388 4.510286 5.759249 5.373877 44 H 4.028564 2.320525 6.147389 3.364187 2.076918 45 H 3.477953 3.857244 6.738240 2.713299 2.045138 46 H 4.249542 4.675514 5.557434 2.578282 5.143735 47 H 3.530334 4.405916 6.616947 3.917471 5.946228 48 H 4.636829 3.521261 4.909516 3.298205 5.222872 6 7 8 9 10 6 N 0.000000 7 N 2.276573 0.000000 8 N 4.481927 6.456262 0.000000 9 N 9.258991 11.392617 7.635700 0.000000 10 C 1.325822 1.359135 5.773950 10.085950 0.000000 11 C 2.215233 1.321418 5.674901 11.420810 2.082432 12 C 2.433741 3.608109 3.355042 10.034122 3.468527 13 C 3.294049 4.370619 2.989088 10.055643 4.259381 14 C 4.616720 5.864869 2.479665 10.061625 5.710762 15 C 5.714600 6.860408 3.167266 10.369497 6.725021 16 C 4.731163 6.421472 1.306078 8.896529 5.991790 17 C 6.042517 8.034219 2.310689 7.762173 7.365266 18 C 5.276824 7.393012 1.378787 6.864361 6.592043 19 C 8.317562 10.502179 6.483930 1.168772 9.225231 20 C 5.680865 7.922393 2.458138 5.400599 6.925614 21 C 6.693178 8.955341 3.739849 4.834962 7.908178 22 C 7.414168 9.688142 4.881545 3.513993 8.532186 23 C 7.262061 9.500970 5.091057 2.593464 8.281176 24 C 6.337093 8.531246 4.240363 3.517174 7.343829 25 C 5.483362 7.696200 2.856616 4.839011 6.616341 26 C 3.992556 4.271314 4.450174 11.415876 4.578546 27 C 4.334376 4.314122 5.235842 11.638865 4.649078 28 C 5.398910 4.841677 6.586491 12.968510 5.461633 29 C 6.092529 5.305976 7.244401 14.028601 6.142405 30 C 5.855455 5.266781 6.703654 13.854244 6.088677 31 C 4.873636 4.767836 5.367012 12.611417 5.355373 32 H 2.099539 2.148021 6.405278 9.826793 1.081228 33 H 3.243805 2.150225 6.149857 12.347937 3.144378 34 H 3.179145 4.940651 2.019677 8.227357 4.298487 35 H 5.108455 6.109230 3.322942 10.953161 6.139403 36 H 6.902730 8.916134 3.353682 7.713815 8.213709 37 H 7.126547 9.341579 4.087496 5.638892 8.369817 38 H 8.297092 10.559765 5.844763 3.492012 9.394525 39 H 6.527766 8.612574 4.877017 3.498365 7.405746 40 H 4.959235 7.069716 2.495738 5.654566 6.059343 41 H 4.121232 4.382285 4.998229 10.861866 4.447107 42 H 7.028839 6.010383 8.320522 15.041676 6.949524 43 H 6.653392 5.947770 7.452875 14.745815 6.863499 44 H 3.265112 3.987147 4.031816 10.922809 4.127663 45 H 2.512907 4.205341 2.729491 9.157326 3.751335 46 H 5.596075 6.880299 2.983539 9.647279 6.592976 47 H 6.631369 7.865125 3.468402 10.540123 7.704819 48 H 6.042020 6.841131 4.174966 11.334369 6.900037 11 12 13 14 15 11 C 0.000000 12 C 2.530964 0.000000 13 C 3.343419 1.550057 0.000000 14 C 4.761720 2.543782 1.563218 0.000000 15 C 5.830339 3.905303 2.546988 1.528629 0.000000 16 C 5.428461 2.942600 2.519285 1.499997 2.483565 17 C 7.177425 4.722939 4.804369 3.907165 4.694779 18 C 6.672418 4.342735 4.276762 3.667396 4.353737 19 C 10.445612 8.948302 8.963418 8.923479 9.262501 20 C 7.411475 5.329071 5.298991 4.929402 5.477808 21 C 8.487985 6.432795 6.577545 6.151079 6.753846 22 C 9.374043 7.507683 7.645209 7.349143 7.870539 23 C 9.319267 7.659210 7.663954 7.549515 7.937711 24 C 8.349414 6.759531 6.600486 6.595694 6.888365 25 C 7.346938 5.545798 5.333555 5.231427 5.583259 26 C 3.214576 2.507466 1.520150 2.536340 3.006022 27 C 3.589922 3.564447 2.532434 3.632945 3.687218 28 C 4.218183 4.698377 3.805672 4.784354 4.702030 29 C 4.524008 5.057309 4.347330 5.137035 5.151757 30 C 4.226168 4.376070 3.844138 4.429068 4.686595 31 C 3.575268 3.100747 2.556350 3.123632 3.643681 32 H 3.125882 4.454205 5.186042 6.617586 7.573074 33 H 1.082276 2.866021 3.537664 4.818844 5.840314 34 H 4.314825 2.618175 1.926565 2.522808 3.098316 35 H 4.883676 2.759450 2.165936 1.094425 2.152017 36 H 8.084534 5.669611 5.858660 4.943329 5.701885 37 H 8.784400 6.629304 6.887659 6.320881 7.019401 38 H 10.259556 8.399661 8.622938 8.284403 8.842044 39 H 8.549378 7.186444 6.925853 7.070525 7.242515 40 H 6.707400 4.996469 4.576102 4.598479 4.830936 41 H 3.889728 3.804414 2.727684 3.877761 3.831801 42 H 5.345602 6.102113 5.430747 6.190227 6.123816 43 H 4.883406 5.057066 4.691947 5.101833 5.403450 44 H 2.753652 1.092787 2.188280 2.802312 4.220983 45 H 3.320947 1.092545 2.178095 2.752285 4.172146 46 H 6.005487 4.194613 2.768972 2.163417 1.092383 47 H 6.794524 4.709789 3.505131 2.172829 1.092503 48 H 5.792666 4.231907 2.805577 2.170400 1.093125 16 17 18 19 20 16 C 0.000000 17 C 2.431119 0.000000 18 C 2.227182 1.375136 0.000000 19 C 7.736787 6.607572 5.695596 0.000000 20 C 3.590519 2.532532 1.463823 4.231833 0.000000 21 C 4.723364 3.010795 2.498837 3.715368 1.403726 22 C 5.978005 4.391795 3.769437 2.451359 2.425849 23 C 6.328010 5.208147 4.270909 1.424694 2.807141 24 C 5.537294 4.950746 3.760907 2.452466 2.425432 25 C 4.153290 3.775346 2.485065 3.717877 1.402977 26 C 3.859059 6.226634 5.764567 10.349764 6.788076 27 C 4.890054 7.253622 6.597621 10.636522 7.436467 28 C 6.144424 8.541596 7.949912 11.984606 8.818735 29 C 6.581324 8.972151 8.572456 13.004888 9.589399 30 C 5.859305 8.170728 7.955804 12.781197 9.103667 31 C 4.508564 6.801797 6.592558 11.519237 7.761737 32 H 6.787600 7.990323 7.124977 9.058897 7.253439 33 H 5.684792 7.560597 7.195260 11.341531 8.083076 34 H 2.511882 4.271055 3.261084 7.162921 3.864406 35 H 2.112607 4.240891 4.322203 9.801208 5.692044 36 H 3.490486 1.080448 2.217407 6.599729 2.935770 37 H 4.832859 2.704212 2.724573 4.581706 2.162482 38 H 6.868913 5.050047 4.644458 2.671282 3.409885 39 H 6.178739 5.895712 4.631851 2.673730 3.409169 40 H 3.768771 4.054157 2.685664 4.593401 2.150884 41 H 4.923450 7.181460 6.345886 9.903311 7.001198 42 H 7.647842 10.040247 9.651846 14.032478 10.664188 43 H 6.495286 8.710518 8.640778 13.654702 9.861554 44 H 3.317945 5.009155 4.914919 9.819671 6.043716 45 H 2.547016 3.870417 3.480978 8.060022 4.415204 46 H 2.769583 4.830273 4.201554 8.577766 5.090277 47 H 2.706455 4.528149 4.411623 9.425900 5.582848 48 H 3.436939 5.724277 5.408522 10.243135 6.525803 21 22 23 24 25 21 C 0.000000 22 C 1.383468 0.000000 23 C 2.413329 1.404055 0.000000 24 C 2.786499 2.425255 1.402664 0.000000 25 C 2.413267 2.788065 2.414339 1.385039 0.000000 26 C 8.086699 9.135769 9.085859 7.953649 6.729197 27 C 8.792905 9.713439 9.468163 8.224001 7.121865 28 C 10.174980 11.099640 10.836785 9.575296 8.494611 29 C 10.905793 11.929063 11.795121 10.591769 9.431484 30 C 10.353659 11.473069 11.499807 10.391672 9.146265 31 C 8.990336 10.130181 10.212121 9.152066 7.876858 32 H 8.158998 8.620835 8.253685 7.353058 6.814127 33 H 9.176366 10.149515 10.163664 9.188785 8.106592 34 H 5.224092 6.105740 5.920425 4.761590 3.571062 35 H 6.803532 8.073545 8.403876 7.536943 6.159316 36 H 2.896414 4.224317 5.272736 5.298493 4.308165 37 H 1.085871 2.132408 3.392032 3.872264 3.402250 38 H 2.147337 1.084848 2.157453 3.407109 3.872888 39 H 3.871386 3.407414 2.156282 1.084902 2.148024 40 H 3.395076 3.872606 3.398261 2.143585 1.084567 41 H 8.377070 9.183945 8.805692 7.507340 6.505543 42 H 11.985704 12.999984 12.840582 11.618706 10.478688 43 H 11.061546 12.232661 12.345148 11.286350 10.009612 44 H 7.057626 8.214556 8.499918 7.681049 6.431603 45 H 5.431063 6.514845 6.756204 5.970521 4.767824 46 H 6.429045 7.417168 7.316027 6.174827 4.951279 47 H 6.750436 7.906229 8.088752 7.148309 5.847535 48 H 7.820525 8.924212 8.940263 7.836607 6.557580 26 27 28 29 30 26 C 0.000000 27 C 1.395723 0.000000 28 C 2.409153 1.386830 0.000000 29 C 2.827717 2.431082 1.386991 0.000000 30 C 2.445869 2.789021 2.383846 1.390823 0.000000 31 C 1.396136 2.381035 2.723229 2.394845 1.385383 32 H 5.548372 5.476685 6.256851 7.028644 7.085296 33 H 3.045221 3.522781 3.889987 3.874135 3.433929 34 H 3.193290 3.607747 4.994098 5.877305 5.635133 35 H 2.744657 4.028705 4.984374 5.036867 4.080138 36 H 7.273429 8.325172 9.606376 10.001668 9.151978 37 H 8.399096 9.241933 10.606251 11.221801 10.547318 38 H 10.126856 10.749341 12.136168 12.934469 12.431930 39 H 8.168983 8.256650 9.560325 10.672186 10.612624 40 H 5.881428 6.158345 7.515034 8.506201 8.314533 41 H 2.147907 1.082569 2.148489 3.406449 3.871460 42 H 3.911264 3.406214 2.147567 1.083787 2.164754 43 H 3.412504 3.872570 3.381915 2.164881 1.084114 44 H 2.751719 3.993505 4.927369 4.982240 4.052228 45 H 3.456888 4.467236 5.688027 6.116745 5.425220 46 H 3.344901 3.700183 4.808623 5.521221 5.289632 47 H 4.010404 4.743029 5.675596 6.006734 5.446128 48 H 2.665445 3.191369 3.959893 4.296293 3.915050 31 32 33 34 35 31 C 0.000000 32 H 6.392811 0.000000 33 H 2.983092 4.159069 0.000000 34 H 4.433209 4.928414 4.893817 0.000000 35 H 2.805515 7.121912 4.730482 3.524276 0.000000 36 H 7.787028 8.793604 8.470508 5.310510 5.181462 37 H 9.166044 8.693265 9.399467 5.775957 6.820855 38 H 11.075185 9.450793 11.033356 7.144041 8.947148 39 H 9.445585 7.311314 9.424615 5.013578 8.074119 40 H 7.099606 6.311312 7.442548 2.719653 5.609474 41 H 3.369632 5.127904 4.100947 3.167756 4.517110 42 H 3.389324 7.786691 4.633753 6.930848 6.045064 43 H 2.135883 7.879676 3.953988 6.555987 4.551044 44 H 2.815777 5.162897 2.721021 3.608412 2.570154 45 H 4.107680 4.598172 3.812467 2.498091 3.083743 46 H 4.285962 7.331013 6.175805 2.661733 3.059769 47 H 4.446717 8.552161 6.767168 3.928000 2.517318 48 H 3.107133 7.786804 5.646401 3.745895 2.476479 36 37 38 39 40 36 H 0.000000 37 H 2.230280 0.000000 38 H 4.672070 2.458450 0.000000 39 H 6.321734 4.957125 4.301604 0.000000 40 H 4.793143 4.298477 4.957440 2.474907 0.000000 41 H 8.257467 8.937165 10.242266 7.434946 5.492330 42 H 11.065141 12.304923 14.009782 11.660766 9.535682 43 H 9.638509 11.169864 13.158414 11.562075 9.224112 44 H 5.881835 7.105153 9.048593 8.176771 5.946760 45 H 4.767026 5.597176 7.371238 6.504113 4.386091 46 H 5.851452 6.851733 8.433909 6.415853 4.098966 47 H 5.431197 6.914370 8.820676 7.585539 5.224867 48 H 6.728316 8.090447 9.907783 8.112617 5.734195 41 42 43 44 45 41 H 0.000000 42 H 4.290208 0.000000 43 H 4.955083 2.524754 0.000000 44 H 4.476609 5.979644 4.528463 0.000000 45 H 4.536326 7.172216 6.079188 1.773513 0.000000 46 H 3.531677 6.486505 6.126518 4.748078 4.368773 47 H 4.908242 6.930196 6.031268 4.909192 4.839357 48 H 3.534939 5.202306 4.624291 4.431580 4.737719 46 47 48 46 H 0.000000 47 H 1.774078 0.000000 48 H 1.771102 1.770677 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): 0.2372763 0.0718537 0.0647782 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 3123.9163248862 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 : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-22563.chk" B after Tr= -0.000005 0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1869. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2252 848. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1869. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3132 808. Error on total polarization charges = 0.00496 SCF Done: E(RM06L) = -1795.27804796 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000032 -0.000002590 -0.000000685 2 9 -0.000001045 -0.000000550 0.000000327 3 9 0.000000266 0.000003152 0.000000648 4 8 0.000000204 0.000000778 0.000000027 5 7 -0.000001197 0.000000243 0.000000636 6 7 -0.000001602 0.000001259 0.000001254 7 7 -0.000001951 0.000001197 0.000000886 8 7 0.000000665 -0.000000970 -0.000000383 9 7 0.000001676 -0.000000135 -0.000000973 10 6 -0.000002287 0.000001912 0.000002086 11 6 -0.000002746 0.000001917 0.000002225 12 6 -0.000000952 -0.000000239 0.000000422 13 6 -0.000000297 0.000000250 0.000000276 14 6 0.000000376 -0.000000673 -0.000000408 15 6 0.000001210 -0.000000368 -0.000000714 16 6 0.000000423 -0.000001199 -0.000000436 17 6 0.000000427 -0.000002374 -0.000000815 18 6 0.000000579 -0.000001603 -0.000000746 19 6 0.000001569 -0.000000416 -0.000000854 20 6 0.000000807 -0.000001250 -0.000000804 21 6 0.000000693 -0.000001891 -0.000000943 22 6 0.000000913 -0.000001620 -0.000000933 23 6 0.000001266 -0.000000666 -0.000000897 24 6 0.000001315 0.000000023 -0.000000773 25 6 0.000001093 -0.000000278 -0.000000660 26 6 -0.000000236 0.000000663 0.000000342 27 6 0.000000103 0.000001680 0.000000407 28 6 -0.000000163 0.000002263 0.000000612 29 6 -0.000000458 0.000001791 0.000000720 30 6 -0.000000790 0.000000812 0.000000671 31 6 -0.000000817 0.000000402 0.000000377 32 1 -0.000002058 0.000002216 0.000001706 33 1 -0.000002207 0.000001068 0.000001437 34 1 0.000000317 0.000000535 -0.000000145 35 1 -0.000000058 -0.000001131 -0.000000263 36 1 0.000000310 -0.000003101 -0.000000958 37 1 0.000000440 -0.000002649 -0.000000889 38 1 0.000000845 -0.000002143 -0.000000968 39 1 0.000001631 0.000000722 -0.000000695 40 1 0.000001219 0.000000204 -0.000000579 41 1 0.000000359 0.000002070 0.000000360 42 1 -0.000000561 0.000002205 0.000000873 43 1 -0.000001128 0.000000448 0.000000736 44 1 -0.000001461 -0.000000595 0.000000638 45 1 -0.000001050 -0.000000531 0.000000436 46 1 0.000001610 0.000000130 -0.000000811 47 1 0.000001571 -0.000000986 -0.000001101 48 1 0.000001209 0.000000018 -0.000000668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003152 RMS 0.000001182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000563 RMS 0.000000085 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 30 DE= -1.55D-11 DEPred=-1.42D-11 R= 1.09D+00 Trust test= 1.09D+00 RLast= 3.58D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00159 0.00222 0.00320 0.00387 0.00634 Eigenvalues --- 0.00801 0.00957 0.01249 0.01318 0.01622 Eigenvalues --- 0.01637 0.01805 0.01884 0.02044 0.02046 Eigenvalues --- 0.02122 0.02131 0.02151 0.02173 0.02174 Eigenvalues --- 0.02183 0.02208 0.02214 0.02216 0.02232 Eigenvalues --- 0.02238 0.02254 0.02263 0.02274 0.02325 Eigenvalues --- 0.02371 0.02448 0.03030 0.03337 0.03495 Eigenvalues --- 0.04461 0.04715 0.04875 0.05038 0.05413 Eigenvalues --- 0.05558 0.05649 0.05929 0.06541 0.06757 Eigenvalues --- 0.07622 0.08334 0.08872 0.09564 0.12674 Eigenvalues --- 0.15453 0.15651 0.15912 0.15976 0.15994 Eigenvalues --- 0.15999 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16022 0.16059 0.16199 0.16470 0.16740 Eigenvalues --- 0.19255 0.19445 0.20516 0.22045 0.22233 Eigenvalues --- 0.22794 0.22971 0.23283 0.23479 0.24139 Eigenvalues --- 0.24464 0.24685 0.24900 0.24974 0.24993 Eigenvalues --- 0.25088 0.25278 0.26043 0.26100 0.26341 Eigenvalues --- 0.28213 0.29501 0.29907 0.29982 0.31604 Eigenvalues --- 0.33604 0.34161 0.34264 0.34492 0.34561 Eigenvalues --- 0.34617 0.34823 0.34968 0.35293 0.35394 Eigenvalues --- 0.35424 0.35472 0.35483 0.35521 0.35637 Eigenvalues --- 0.35707 0.36028 0.36557 0.37335 0.38429 Eigenvalues --- 0.38836 0.39742 0.41565 0.42062 0.42265 Eigenvalues --- 0.43004 0.43476 0.45201 0.45459 0.46437 Eigenvalues --- 0.46566 0.46752 0.46943 0.47216 0.47586 Eigenvalues --- 0.47906 0.49498 0.50034 0.50376 0.51389 Eigenvalues --- 0.52049 0.53352 0.53729 0.55035 0.58310 Eigenvalues --- 0.63827 0.67328 1.22750 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.69769600D-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= 1.58902497D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000828 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 3.29798 0.00000 0.00000 0.00000 0.00000 3.29798 R2 3.23768 -0.00000 0.00000 0.00000 0.00000 3.23768 R3 2.57114 -0.00000 0.00000 -0.00000 -0.00000 2.57114 R4 2.54162 0.00000 0.00000 -0.00000 -0.00000 2.54162 R5 2.65914 -0.00000 0.00000 -0.00000 -0.00000 2.65914 R6 1.83839 -0.00000 0.00000 -0.00000 -0.00000 1.83839 R7 2.56787 0.00000 0.00000 -0.00000 -0.00000 2.56787 R8 2.55266 -0.00000 0.00000 -0.00000 -0.00000 2.55266 R9 2.73057 -0.00000 0.00000 -0.00000 -0.00000 2.73057 R10 2.50544 -0.00000 0.00000 -0.00000 -0.00000 2.50544 R11 2.56839 0.00000 0.00000 0.00000 0.00000 2.56839 R12 2.49712 0.00000 0.00000 0.00000 0.00000 2.49712 R13 2.46813 0.00000 0.00000 0.00000 0.00000 2.46813 R14 2.60553 -0.00000 0.00000 -0.00000 -0.00000 2.60553 R15 2.20866 -0.00000 0.00000 0.00000 0.00000 2.20866 R16 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04520 0.00000 0.00000 0.00000 0.00000 2.04520 R18 2.92918 0.00000 0.00000 0.00000 0.00000 2.92918 R19 2.06507 -0.00000 0.00000 -0.00000 -0.00000 2.06507 R20 2.06461 -0.00000 0.00000 -0.00000 -0.00000 2.06461 R21 2.95405 -0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.87267 0.00000 0.00000 0.00000 0.00000 2.87267 R23 2.88869 0.00000 0.00000 -0.00000 -0.00000 2.88869 R24 2.83458 0.00000 0.00000 0.00000 0.00000 2.83458 R25 2.06816 0.00000 0.00000 0.00000 0.00000 2.06816 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59863 -0.00000 0.00000 -0.00000 -0.00000 2.59863 R30 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76622 -0.00000 0.00000 -0.00000 -0.00000 2.76622 R32 2.69228 0.00000 0.00000 -0.00000 -0.00000 2.69228 R33 2.65266 -0.00000 0.00000 -0.00000 -0.00000 2.65266 R34 2.65124 -0.00000 0.00000 -0.00000 -0.00000 2.65124 R35 2.61438 0.00000 0.00000 0.00000 0.00000 2.61438 R36 2.05200 -0.00000 0.00000 -0.00000 -0.00000 2.05200 R37 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R38 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R39 2.65065 -0.00000 0.00000 -0.00000 -0.00000 2.65065 R40 2.61734 -0.00000 0.00000 -0.00000 -0.00000 2.61734 R41 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 R42 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R43 2.63753 0.00000 0.00000 0.00000 0.00000 2.63753 R44 2.63832 0.00000 0.00000 0.00000 0.00000 2.63832 R45 2.62073 -0.00000 0.00000 0.00000 0.00000 2.62073 R46 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 R47 2.62103 -0.00000 0.00000 -0.00000 -0.00000 2.62103 R48 2.62828 -0.00000 0.00000 -0.00000 -0.00000 2.62828 R49 2.04806 -0.00000 0.00000 -0.00000 -0.00000 2.04806 R50 2.61799 -0.00000 0.00000 -0.00000 -0.00000 2.61799 R51 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 A1 1.55895 -0.00000 0.00000 -0.00000 -0.00000 1.55895 A2 1.86166 -0.00000 0.00000 -0.00000 -0.00000 1.86166 A3 1.91421 0.00000 0.00000 0.00000 0.00000 1.91421 A4 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10183 A5 2.26357 -0.00000 0.00000 0.00000 0.00000 2.26357 A6 1.77476 -0.00000 0.00000 -0.00000 -0.00000 1.77476 A7 1.77919 -0.00000 0.00000 0.00000 0.00000 1.77919 A8 1.95605 -0.00000 0.00000 -0.00000 -0.00000 1.95605 A9 2.02392 -0.00000 0.00000 0.00000 0.00000 2.02392 A10 2.11371 0.00000 0.00000 0.00000 0.00000 2.11371 A11 2.14552 -0.00000 0.00000 -0.00000 -0.00000 2.14552 A12 1.93262 -0.00000 0.00000 -0.00000 -0.00000 1.93262 A13 2.14065 0.00000 0.00000 0.00000 0.00000 2.14065 A14 2.20986 -0.00000 0.00000 -0.00000 -0.00000 2.20986 A15 1.95746 0.00000 0.00000 0.00000 0.00000 1.95746 A16 1.90353 -0.00000 0.00000 0.00000 0.00000 1.90353 A17 1.86020 -0.00000 0.00000 -0.00000 -0.00000 1.86019 A18 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93026 A19 1.91652 -0.00000 0.00000 -0.00000 -0.00000 1.91651 A20 1.89361 0.00000 0.00000 -0.00000 -0.00000 1.89361 A21 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.130193D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.939808 8.026661 6.699296 2 9 0 -2.031148 10.797998 2.879473 3 9 0 2.339235 9.531542 -0.080902 4 8 0 1.112799 8.395464 4.405362 5 7 0 1.139351 11.166640 5.049081 6 7 0 2.191792 10.892262 5.863683 7 7 0 2.720430 12.545342 4.390370 8 7 0 -0.473034 7.344732 6.497172 9 7 0 3.686978 4.179644 12.063178 10 6 0 3.102571 11.749381 5.423647 11 6 0 1.479736 12.142506 4.179306 12 6 0 -0.070637 10.380661 5.126949 13 6 0 -0.040784 9.164872 4.165887 14 6 0 -1.326517 8.300508 4.374249 15 6 0 -1.317389 7.078311 3.456177 16 6 0 -1.448522 7.870897 5.806221 17 6 0 -2.169810 7.337057 8.065666 18 6 0 -0.857196 7.037963 7.785335 19 6 0 2.914969 4.669664 11.335228 20 6 0 0.108895 6.436350 8.705936 21 6 0 -0.193310 6.260284 10.065391 22 6 0 0.719804 5.682373 10.929234 23 6 0 1.971647 5.265407 10.449234 24 6 0 2.286406 5.440941 9.093660 25 6 0 1.363891 6.019242 8.237584 26 6 0 0.049697 9.655052 2.729784 27 6 0 1.163335 9.349902 1.945733 28 6 0 1.254516 9.840525 0.651797 29 6 0 0.270121 10.638348 0.087715 30 6 0 -0.845347 10.949969 0.857789 31 6 0 -0.934162 10.458123 2.149875 32 1 0 4.083082 11.803816 5.876073 33 1 0 0.795942 12.522809 3.431565 34 1 0 1.005846 7.999430 5.287476 35 1 0 -2.193028 8.923962 4.132938 36 1 0 -2.718640 7.176209 8.982335 37 1 0 -1.151379 6.589241 10.456552 38 1 0 0.477435 5.552905 11.978705 39 1 0 3.253740 5.120240 8.721601 40 1 0 1.605868 6.149281 7.188383 41 1 0 1.956463 8.738952 2.357613 42 1 0 0.379186 11.004485 -0.926506 43 1 0 -1.645887 11.570366 0.471078 44 1 0 -0.927777 11.022368 4.908533 45 1 0 -0.151403 10.034145 6.159934 46 1 0 -0.427586 6.473150 3.644143 47 1 0 -2.201487 6.458718 3.623632 48 1 0 -1.308243 7.384309 2.406794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.805936 0.000000 3 F 8.723763 5.428441 0.000000 4 O 4.671377 4.240862 4.787628 0.000000 5 N 5.405757 3.859425 5.516338 2.845083 0.000000 6 N 5.936601 5.171810 6.100114 3.086248 1.358856 7 N 7.601836 5.283324 5.405606 4.450415 2.198757 8 N 2.567266 5.238369 7.480778 2.827467 4.393601 9 N 9.353345 12.682271 13.339336 9.112721 10.222821 10 C 7.210844 5.808014 5.983439 4.030492 2.081855 11 C 6.543920 3.977886 5.070033 3.771746 1.350809 12 C 4.030600 3.011465 5.800879 2.421202 1.444956 13 C 4.014727 2.878109 4.882022 1.407157 2.485925 14 C 2.843157 2.994715 5.899284 2.441362 3.840653 15 C 3.748257 3.831203 5.648023 2.922611 5.028653 16 C 1.745217 4.180098 7.194654 2.966131 4.258200 17 C 1.713306 6.236500 9.566285 5.029271 5.892031 18 C 2.548387 6.291543 8.849451 4.141003 5.340342 19 C 8.187778 11.555100 12.421649 8.071707 9.212988 20 C 3.981242 7.586266 9.579308 4.831240 6.067130 21 C 4.689769 8.695166 10.957288 6.188767 7.142246 22 C 6.064719 9.926530 11.775472 7.076455 8.051670 23 C 6.768231 10.194764 11.367444 6.860267 8.042320 24 C 6.303351 9.271216 10.045317 5.664512 7.103377 25 C 4.991782 7.941797 9.082111 4.516127 6.059098 26 C 5.229324 2.378792 3.627284 2.350385 2.975128 27 C 6.417407 3.629543 2.350102 2.638803 3.596093 28 C 7.579888 4.083490 1.344965 4.024617 4.594339 29 C 7.799844 3.621497 2.352591 4.937886 5.064564 30 C 6.859716 2.348708 3.610351 4.790105 4.642511 31 C 5.534605 1.360590 4.068175 3.678564 3.634123 32 H 8.016581 6.882956 6.609824 4.754202 3.123373 33 H 6.696957 3.357412 4.864859 4.252488 2.138570 34 H 4.190723 4.780564 5.739754 0.972834 3.178973 35 H 2.819401 2.260396 6.218280 3.358871 4.119912 36 H 2.446314 7.129861 10.642929 6.092223 6.802802 37 H 4.402457 8.712047 11.483878 6.708640 7.445856 38 H 6.757898 10.798148 12.834717 8.114145 8.942697 39 H 7.134216 9.710686 9.888375 5.825859 7.383562 40 H 4.942361 7.307883 8.051088 3.610216 5.474316 41 H 6.582631 4.518081 2.592502 2.241211 3.715554 42 H 8.833799 4.509748 2.593530 5.981137 6.025926 43 H 7.281674 2.558388 4.510286 5.759249 5.373887 44 H 4.028568 2.320528 6.147388 3.364187 2.076918 45 H 3.477945 3.857244 6.738242 2.713301 2.045137 46 H 4.249543 4.675516 5.557429 2.578280 5.143733 47 H 3.530336 4.405921 6.616945 3.917470 5.946228 48 H 4.636830 3.521263 4.909515 3.298204 5.222876 6 7 8 9 10 6 N 0.000000 7 N 2.276573 0.000000 8 N 4.481916 6.456251 0.000000 9 N 9.258972 11.392590 7.635700 0.000000 10 C 1.325822 1.359135 5.773937 10.085922 0.000000 11 C 2.215233 1.321418 5.674896 11.420793 2.082432 12 C 2.433741 3.608108 3.355041 10.034120 3.468526 13 C 3.294052 4.370615 2.989087 10.055641 4.259381 14 C 4.616720 5.864867 2.479665 10.061624 5.710761 15 C 5.714601 6.860404 3.167265 10.369495 6.725020 16 C 4.731155 6.421466 1.306078 8.896529 5.991781 17 C 6.042497 8.034207 2.310689 7.762172 7.365247 18 C 5.276807 7.392998 1.378787 6.864360 6.592024 19 C 8.317543 10.502153 6.483930 1.168772 9.225204 20 C 5.680846 7.922374 2.458137 5.400599 6.925592 21 C 6.693152 8.955317 3.739848 4.834962 7.908148 22 C 7.414142 9.688116 4.881544 3.513993 8.532154 23 C 7.262041 9.500946 5.091056 2.593464 8.281150 24 C 6.337081 8.531227 4.240363 3.517174 7.343809 25 C 5.483352 7.696183 2.856615 4.839011 6.616324 26 C 3.992566 4.271316 4.450173 11.415873 4.578554 27 C 4.334389 4.314120 5.235839 11.638859 4.649088 28 C 5.398926 4.841680 6.586488 12.968503 5.461648 29 C 6.092545 5.305986 7.244400 14.028595 6.142421 30 C 5.855469 5.266793 6.703655 13.854241 6.088692 31 C 4.873647 4.767845 5.367013 12.611416 5.355385 32 H 2.099539 2.148022 6.405262 9.826757 1.081228 33 H 3.243806 2.150225 6.149856 12.347924 3.144379 34 H 3.179144 4.940639 2.019673 8.227355 4.298480 35 H 5.108456 6.109233 3.322942 10.953160 6.139405 36 H 6.902708 8.916121 3.353682 7.713815 8.213687 37 H 7.126516 9.341554 4.087495 5.638892 8.369784 38 H 8.297062 10.559736 5.844762 3.492012 9.394490 39 H 6.527761 8.612556 4.877017 3.498364 7.405732 40 H 4.959234 7.069705 2.495738 5.654566 6.059334 41 H 4.121244 4.382278 4.998224 10.861858 4.447113 42 H 7.028855 6.010394 8.320521 15.041670 6.949542 43 H 6.653405 5.947786 7.452877 14.745813 6.863515 44 H 3.265111 3.987149 4.031820 10.922810 4.127663 45 H 2.512905 4.205341 2.729490 9.157327 3.751333 46 H 5.596074 6.880289 2.983537 9.647276 6.592971 47 H 6.631367 7.865122 3.468400 10.540120 7.704816 48 H 6.042025 6.841129 4.174965 11.334366 6.900039 11 12 13 14 15 11 C 0.000000 12 C 2.530964 0.000000 13 C 3.343421 1.550057 0.000000 14 C 4.761723 2.543783 1.563218 0.000000 15 C 5.830343 3.905303 2.546988 1.528629 0.000000 16 C 5.428460 2.942599 2.519284 1.499997 2.483565 17 C 7.177417 4.722935 4.804367 3.907165 4.694781 18 C 6.672409 4.342732 4.276760 3.667395 4.353736 19 C 10.445596 8.948300 8.963416 8.923478 9.262499 20 C 7.411464 5.329069 5.298989 4.929402 5.477807 21 C 8.487968 6.432788 6.577541 6.151078 6.753846 22 C 9.374024 7.507678 7.645205 7.349142 7.870539 23 C 9.319252 7.659208 7.663952 7.549514 7.937709 24 C 8.349404 6.759533 6.600486 6.595693 6.888362 25 C 7.346931 5.545800 5.333556 5.231426 5.583256 26 C 3.214584 2.507467 1.520150 2.536341 3.006022 27 C 3.589930 3.564448 2.532434 3.632945 3.687216 28 C 4.218194 4.698379 3.805672 4.784354 4.702029 29 C 4.524022 5.057311 4.347330 5.137035 5.151756 30 C 4.226184 4.376073 3.844138 4.429070 4.686596 31 C 3.575282 3.100749 2.556350 3.123634 3.643682 32 H 3.125882 4.454204 5.186042 6.617583 7.573070 33 H 1.082276 2.866022 3.537666 4.818850 5.840320 34 H 4.314822 2.618176 1.926564 2.522806 3.098312 35 H 4.883684 2.759451 2.165936 1.094425 2.152017 36 H 8.084525 5.669606 5.858657 4.943329 5.701886 37 H 8.784381 6.629295 6.887654 6.320880 7.019402 38 H 10.259535 8.399653 8.622934 8.284402 8.842044 39 H 8.549371 7.186448 6.925855 7.070525 7.242510 40 H 6.707398 4.996475 4.576105 4.598479 4.830931 41 H 3.889732 3.804414 2.727683 3.877759 3.831798 42 H 5.345617 6.102115 5.430747 6.190228 6.123816 43 H 4.883423 5.057069 4.691947 5.101835 5.403451 44 H 2.753652 1.092786 2.188281 2.802316 4.220986 45 H 3.320947 1.092545 2.178094 2.752282 4.172143 46 H 6.005487 4.194612 2.768971 2.163417 1.092383 47 H 6.794528 4.709790 3.505131 2.172829 1.092503 48 H 5.792673 4.231907 2.805578 2.170400 1.093125 16 17 18 19 20 16 C 0.000000 17 C 2.431118 0.000000 18 C 2.227182 1.375136 0.000000 19 C 7.736787 6.607571 5.695596 0.000000 20 C 3.590518 2.532531 1.463822 4.231833 0.000000 21 C 4.723363 3.010795 2.498836 3.715368 1.403726 22 C 5.978005 4.391795 3.769437 2.451359 2.425849 23 C 6.328009 5.208146 4.270909 1.424694 2.807141 24 C 5.537294 4.950745 3.760907 2.452466 2.425431 25 C 4.153290 3.775345 2.485065 3.717877 1.402977 26 C 3.859059 6.226633 5.764565 10.349761 6.788074 27 C 4.890053 7.253619 6.597618 10.636516 7.436462 28 C 6.144423 8.541594 7.949909 11.984599 8.818731 29 C 6.581324 8.972151 8.572454 13.004883 9.589396 30 C 5.859307 8.170730 7.955804 12.781195 9.103666 31 C 4.508566 6.801799 6.592559 11.519236 7.761737 32 H 6.787589 7.990301 7.124954 9.058862 7.253411 33 H 5.684794 7.560595 7.195256 11.341519 8.083069 34 H 2.511879 4.271050 3.261080 7.162919 3.864402 35 H 2.112607 4.240891 4.322203 9.801207 5.692044 36 H 3.490486 1.080448 2.217407 6.599729 2.935769 37 H 4.832859 2.704213 2.724573 4.581707 2.162482 38 H 6.868913 5.050047 4.644458 2.671282 3.409885 39 H 6.178739 5.895712 4.631851 2.673730 3.409169 40 H 3.768770 4.054156 2.685664 4.593401 2.150884 41 H 4.923447 7.181455 6.345881 9.903303 7.001191 42 H 7.647843 10.040247 9.651845 14.032473 10.664185 43 H 6.495288 8.710521 8.640780 13.654701 9.861555 44 H 3.317949 5.009157 4.914922 9.819672 6.043718 45 H 2.547012 3.870408 3.480973 8.060023 4.415202 46 H 2.769582 4.830274 4.201553 8.577763 5.090276 47 H 2.706455 4.528151 4.411623 9.425898 5.582847 48 H 3.436939 5.724279 5.408522 10.243132 6.525802 21 22 23 24 25 21 C 0.000000 22 C 1.383468 0.000000 23 C 2.413329 1.404055 0.000000 24 C 2.786499 2.425255 1.402664 0.000000 25 C 2.413267 2.788065 2.414339 1.385038 0.000000 26 C 8.086695 9.135765 9.085857 7.953648 6.729196 27 C 8.792899 9.713433 9.468157 8.223997 7.121861 28 C 10.174974 11.099634 10.836779 9.575291 8.494606 29 C 10.905789 11.929059 11.795117 10.591765 9.431481 30 C 10.353658 11.473067 11.499805 10.391671 9.146265 31 C 8.990334 10.130180 10.212120 9.152067 7.876859 32 H 8.158962 8.620797 8.253651 7.353032 6.814105 33 H 9.176354 10.149502 10.163653 9.188778 8.106587 34 H 5.224086 6.105735 5.920422 4.761590 3.571061 35 H 6.803532 8.073545 8.403876 7.536943 6.159317 36 H 2.896414 4.224317 5.272736 5.298493 4.308164 37 H 1.085871 2.132408 3.392032 3.872264 3.402250 38 H 2.147337 1.084848 2.157453 3.407109 3.872888 39 H 3.871386 3.407414 2.156282 1.084902 2.148024 40 H 3.395076 3.872606 3.398261 2.143585 1.084567 41 H 8.377061 9.183936 8.805684 7.507334 6.505537 42 H 11.985700 12.999980 12.840577 11.618702 10.478685 43 H 11.061546 12.232661 12.345147 11.286350 10.009613 44 H 7.057625 8.214555 8.499919 7.681054 6.431609 45 H 5.431057 6.514840 6.756204 5.970526 4.767828 46 H 6.429045 7.417168 7.316025 6.174823 4.951274 47 H 6.750438 7.906230 8.088750 7.148304 5.847530 48 H 7.820526 8.924211 8.940261 7.836604 6.557577 26 27 28 29 30 26 C 0.000000 27 C 1.395723 0.000000 28 C 2.409153 1.386830 0.000000 29 C 2.827717 2.431082 1.386991 0.000000 30 C 2.445869 2.789021 2.383846 1.390823 0.000000 31 C 1.396137 2.381035 2.723230 2.394845 1.385383 32 H 5.548379 5.476695 6.256865 7.028661 7.085311 33 H 3.045227 3.522785 3.889993 3.874147 3.433945 34 H 3.193289 3.607745 4.994096 5.877304 5.635132 35 H 2.744659 4.028705 4.984375 5.036869 4.080141 36 H 7.273428 8.325169 9.606374 10.001668 9.151980 37 H 8.399092 9.241926 10.606244 11.221797 10.547315 38 H 10.126851 10.749334 12.136161 12.934464 12.431927 39 H 8.168983 8.256647 9.560321 10.672183 10.612624 40 H 5.881429 6.158343 7.515031 8.506200 8.314534 41 H 2.147907 1.082570 2.148489 3.406449 3.871460 42 H 3.911264 3.406214 2.147567 1.083787 2.164754 43 H 3.412504 3.872570 3.381915 2.164881 1.084114 44 H 2.751719 3.993504 4.927368 4.982240 4.052229 45 H 3.456889 4.467238 5.688029 6.116746 5.425221 46 H 3.344900 3.700180 4.808620 5.521219 5.289632 47 H 4.010404 4.743028 5.675595 6.006735 5.446130 48 H 2.665446 3.191369 3.959893 4.296293 3.915050 31 32 33 34 35 31 C 0.000000 32 H 6.392823 0.000000 33 H 2.983106 4.159069 0.000000 34 H 4.433209 4.928405 4.893814 0.000000 35 H 2.805518 7.121912 4.730493 3.524274 0.000000 36 H 7.787029 8.793579 8.470505 5.310505 5.181463 37 H 9.166042 8.693226 9.399454 5.775950 6.820854 38 H 11.075183 9.450751 11.033341 7.144036 8.947148 39 H 9.445586 7.311294 9.424610 5.013579 8.074119 40 H 7.099608 6.311300 7.442548 2.719656 5.609475 41 H 3.369632 5.127910 4.100946 3.167753 4.517110 42 H 3.389324 7.786710 4.633765 6.930846 6.045067 43 H 2.135883 7.879693 3.954006 6.555987 4.551048 44 H 2.815778 5.162897 2.721023 3.608413 2.570158 45 H 4.107681 4.598171 3.812467 2.498093 3.083739 46 H 4.285962 7.331005 6.175807 2.661729 3.059769 47 H 4.446719 8.552155 6.767175 3.927996 2.517318 48 H 3.107134 7.786805 5.646409 3.745893 2.476479 36 37 38 39 40 36 H 0.000000 37 H 2.230281 0.000000 38 H 4.672071 2.458450 0.000000 39 H 6.321733 4.957125 4.301604 0.000000 40 H 4.793142 4.298477 4.957440 2.474907 0.000000 41 H 8.257462 8.937156 10.242257 7.434940 5.492326 42 H 11.065141 12.304919 14.009777 11.660762 9.535679 43 H 9.638512 11.169864 13.158413 11.562076 9.224113 44 H 5.881836 7.105149 9.048590 8.176777 5.946768 45 H 4.767017 5.597164 7.371231 6.504121 4.386100 46 H 5.851453 6.851735 8.433910 6.415847 4.098959 47 H 5.431200 6.914374 8.820678 7.585533 5.224859 48 H 6.728318 8.090448 9.907783 8.112613 5.734190 41 42 43 44 45 41 H 0.000000 42 H 4.290208 0.000000 43 H 4.955083 2.524754 0.000000 44 H 4.476608 5.979645 4.528465 0.000000 45 H 4.536327 7.172218 6.079189 1.773512 0.000000 46 H 3.531672 6.486503 6.126518 4.748080 4.368771 47 H 4.908239 6.930196 6.031271 4.909196 4.839353 48 H 3.534937 5.202306 4.624292 4.431583 4.737717 46 47 48 46 H 0.000000 47 H 1.774078 0.000000 48 H 1.771102 1.770677 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): 0.2372761 0.0718538 0.0647782 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 3123.9164437590 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 : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-22563.chk" B after Tr= 0.000006 0.000001 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2785. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3372 2905. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2785. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2343 1309. Error on total polarization charges = 0.00496 SCF Done: E(RM06L) = -1795.27804796 A.U. after 3 cycles NFock= 3 Conv=0.87D-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 0.000000182 -0.000002367 -0.000000623 2 9 -0.000000993 -0.000000669 0.000000440 3 9 0.000000295 0.000003146 0.000000617 4 8 0.000000304 0.000000807 0.000000063 5 7 -0.000002011 0.000001184 0.000001443 6 7 -0.000001496 0.000000887 0.000000905 7 7 -0.000002720 0.000002784 0.000002663 8 7 0.000000472 -0.000000789 -0.000000522 9 7 0.000001638 -0.000000117 -0.000001002 10 6 -0.000001730 0.000001344 0.000001002 11 6 -0.000001666 0.000000083 0.000000648 12 6 -0.000001189 -0.000000118 0.000000701 13 6 -0.000000134 0.000000337 0.000000116 14 6 0.000000347 -0.000000672 -0.000000328 15 6 0.000001223 -0.000000345 -0.000000747 16 6 0.000000367 -0.000001392 -0.000000570 17 6 0.000000301 -0.000002577 -0.000000861 18 6 0.000000579 -0.000001513 -0.000000599 19 6 0.000001749 -0.000000518 -0.000000703 20 6 0.000000809 -0.000001232 -0.000000750 21 6 0.000000699 -0.000001911 -0.000000923 22 6 0.000000840 -0.000001581 -0.000000913 23 6 0.000001185 -0.000000637 -0.000000902 24 6 0.000001358 0.000000007 -0.000000845 25 6 0.000001087 -0.000000266 -0.000000692 26 6 -0.000000294 0.000000822 0.000000366 27 6 0.000000088 0.000001709 0.000000393 28 6 -0.000000187 0.000002256 0.000000654 29 6 -0.000000433 0.000001779 0.000000671 30 6 -0.000000783 0.000000808 0.000000665 31 6 -0.000000706 0.000000391 0.000000492 32 1 -0.000002151 0.000002258 0.000001729 33 1 -0.000002191 0.000000946 0.000001399 34 1 0.000000393 0.000000478 -0.000000019 35 1 -0.000000073 -0.000001104 -0.000000265 36 1 0.000000291 -0.000003142 -0.000000934 37 1 0.000000417 -0.000002652 -0.000000881 38 1 0.000000852 -0.000002152 -0.000000952 39 1 0.000001673 0.000000709 -0.000000698 40 1 0.000001236 0.000000210 -0.000000620 41 1 0.000000341 0.000002103 0.000000312 42 1 -0.000000561 0.000002210 0.000000861 43 1 -0.000001145 0.000000460 0.000000729 44 1 -0.000001514 -0.000000604 0.000000585 45 1 -0.000001107 -0.000000537 0.000000488 46 1 0.000001567 0.000000151 -0.000000826 47 1 0.000001578 -0.000000976 -0.000001109 48 1 0.000001211 0.000000002 -0.000000659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003146 RMS 0.000001186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000641 RMS 0.000000090 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 31 DE= 1.36D-11 DEPred=-2.13D-11 R=-6.40D-01 Trust test=-6.40D-01 RLast= 4.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00154 0.00230 0.00315 0.00381 0.00631 Eigenvalues --- 0.00801 0.00957 0.01251 0.01323 0.01622 Eigenvalues --- 0.01639 0.01805 0.01883 0.02044 0.02046 Eigenvalues --- 0.02122 0.02131 0.02151 0.02173 0.02174 Eigenvalues --- 0.02184 0.02208 0.02214 0.02216 0.02232 Eigenvalues --- 0.02238 0.02255 0.02263 0.02274 0.02325 Eigenvalues --- 0.02373 0.02447 0.03324 0.03350 0.03551 Eigenvalues --- 0.04456 0.04708 0.04876 0.05038 0.05414 Eigenvalues --- 0.05558 0.05649 0.05930 0.06539 0.06757 Eigenvalues --- 0.07607 0.08334 0.08863 0.09556 0.12674 Eigenvalues --- 0.15458 0.15644 0.15910 0.15978 0.15995 Eigenvalues --- 0.15999 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16023 0.16062 0.16197 0.16466 0.16731 Eigenvalues --- 0.19253 0.19449 0.20516 0.22046 0.22217 Eigenvalues --- 0.22723 0.22969 0.23300 0.23497 0.24143 Eigenvalues --- 0.24475 0.24710 0.24899 0.24970 0.24994 Eigenvalues --- 0.25092 0.25297 0.26028 0.26097 0.26324 Eigenvalues --- 0.28331 0.29514 0.29905 0.29978 0.31621 Eigenvalues --- 0.33597 0.34137 0.34277 0.34493 0.34563 Eigenvalues --- 0.34620 0.34836 0.34968 0.35293 0.35394 Eigenvalues --- 0.35418 0.35472 0.35483 0.35522 0.35632 Eigenvalues --- 0.35706 0.36023 0.36565 0.37321 0.38451 Eigenvalues --- 0.38854 0.39778 0.41568 0.42192 0.42266 Eigenvalues --- 0.42997 0.43472 0.45201 0.45450 0.46398 Eigenvalues --- 0.46562 0.46751 0.46944 0.47217 0.47590 Eigenvalues --- 0.47907 0.49498 0.49959 0.50383 0.51289 Eigenvalues --- 0.52064 0.53379 0.53708 0.54975 0.58321 Eigenvalues --- 0.63696 0.67453 1.22743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-1.97737012D-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= 1.54087215D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000746 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 3.29798 0.00000 0.00000 -0.00000 -0.00000 3.29798 R2 3.23768 -0.00000 0.00000 -0.00000 -0.00000 3.23768 R3 2.57114 -0.00000 0.00000 -0.00000 -0.00000 2.57114 R4 2.54162 0.00000 0.00000 0.00000 0.00000 2.54162 R5 2.65914 0.00000 0.00000 0.00000 0.00000 2.65914 R6 1.83839 0.00000 0.00000 0.00000 0.00000 1.83839 R7 2.56787 0.00000 0.00000 -0.00000 -0.00000 2.56787 R8 2.55266 -0.00000 0.00000 -0.00000 -0.00000 2.55266 R9 2.73057 -0.00000 0.00000 -0.00000 -0.00000 2.73057 R10 2.50544 0.00000 0.00000 0.00000 0.00000 2.50544 R11 2.56839 -0.00000 0.00000 -0.00000 -0.00000 2.56839 R12 2.49712 0.00000 0.00000 0.00000 0.00000 2.49712 R13 2.46813 -0.00000 0.00000 0.00000 0.00000 2.46813 R14 2.60553 0.00000 0.00000 0.00000 0.00000 2.60553 R15 2.20866 -0.00000 0.00000 -0.00000 -0.00000 2.20866 R16 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04520 0.00000 0.00000 -0.00000 -0.00000 2.04520 R18 2.92918 -0.00000 0.00000 -0.00000 -0.00000 2.92918 R19 2.06507 0.00000 0.00000 0.00000 0.00000 2.06507 R20 2.06461 0.00000 0.00000 0.00000 0.00000 2.06461 R21 2.95405 0.00000 0.00000 0.00000 0.00000 2.95405 R22 2.87267 -0.00000 0.00000 -0.00000 -0.00000 2.87267 R23 2.88869 -0.00000 0.00000 -0.00000 -0.00000 2.88869 R24 2.83458 0.00000 0.00000 0.00000 0.00000 2.83458 R25 2.06816 0.00000 0.00000 0.00000 0.00000 2.06816 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59863 -0.00000 0.00000 -0.00000 -0.00000 2.59863 R30 2.04175 0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76622 0.00000 0.00000 -0.00000 -0.00000 2.76622 R32 2.69228 0.00000 0.00000 0.00000 0.00000 2.69228 R33 2.65266 -0.00000 0.00000 -0.00000 -0.00000 2.65266 R34 2.65124 -0.00000 0.00000 0.00000 0.00000 2.65124 R35 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3.12684 D122 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D123 -0.01266 0.00000 0.00000 0.00000 0.00000 -0.01266 D124 -3.13926 -0.00000 0.00000 -0.00000 -0.00000 -3.13926 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.316976D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.939804 8.026667 6.699298 2 9 0 -2.031146 10.797996 2.879478 3 9 0 2.339234 9.531545 -0.080903 4 8 0 1.112803 8.395464 4.405364 5 7 0 1.139352 11.166644 5.049074 6 7 0 2.191799 10.892268 5.863668 7 7 0 2.720418 12.545360 4.390361 8 7 0 -0.473033 7.344731 6.497174 9 7 0 3.686971 4.179632 12.063181 10 6 0 3.102572 11.749393 5.423629 11 6 0 1.479730 12.142508 4.179294 12 6 0 -0.070633 10.380662 5.126949 13 6 0 -0.040779 9.164872 4.165888 14 6 0 -1.326514 8.300508 4.374251 15 6 0 -1.317386 7.078310 3.456179 16 6 0 -1.448519 7.870898 5.806223 17 6 0 -2.169809 7.337059 8.065668 18 6 0 -0.857195 7.037963 7.785338 19 6 0 2.914963 4.669654 11.335232 20 6 0 0.108894 6.436347 8.705938 21 6 0 -0.193314 6.260280 10.065393 22 6 0 0.719799 5.682366 10.929236 23 6 0 1.971642 5.265400 10.449238 24 6 0 2.286403 5.440936 9.093664 25 6 0 1.363890 6.019239 8.237588 26 6 0 0.049700 9.655052 2.729785 27 6 0 1.163338 9.349903 1.945733 28 6 0 1.254516 9.840527 0.651797 29 6 0 0.270120 10.638349 0.087716 30 6 0 -0.845347 10.949968 0.857792 31 6 0 -0.934161 10.458123 2.149878 32 1 0 4.083084 11.803834 5.876052 33 1 0 0.795931 12.522807 3.431556 34 1 0 1.005851 7.999431 5.287478 35 1 0 -2.193023 8.923962 4.132939 36 1 0 -2.718640 7.176210 8.982336 37 1 0 -1.151383 6.589236 10.456554 38 1 0 0.477429 5.552897 11.978707 39 1 0 3.253737 5.120235 8.721605 40 1 0 1.605868 6.149280 7.188387 41 1 0 1.956466 8.738953 2.357612 42 1 0 0.379183 11.004487 -0.926504 43 1 0 -1.645889 11.570365 0.471082 44 1 0 -0.927776 11.022365 4.908536 45 1 0 -0.151393 10.034146 6.159935 46 1 0 -0.427583 6.473149 3.644147 47 1 0 -2.201484 6.458719 3.623634 48 1 0 -1.308239 7.384308 2.406796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.805929 0.000000 3 F 8.723763 5.428441 0.000000 4 O 4.671378 4.240861 4.787630 0.000000 5 N 5.405757 3.859418 5.516333 2.845085 0.000000 6 N 5.936607 5.171802 6.100101 3.086246 1.358856 7 N 7.601835 5.283314 5.405607 4.450426 2.198757 8 N 2.567266 5.238366 7.480782 2.827470 4.393608 9 N 9.353346 12.682271 13.339346 9.112725 10.222837 10 C 7.210848 5.808004 5.983428 4.030495 2.081855 11 C 6.543917 3.977874 5.070025 3.771747 1.350809 12 C 4.030597 3.011462 5.800878 2.421202 1.444956 13 C 4.014726 2.878108 4.882023 1.407157 2.485924 14 C 2.843157 2.994712 5.899284 2.441362 3.840653 15 C 3.748259 3.831201 5.648024 2.922612 5.028653 16 C 1.745217 4.180095 7.194656 2.966133 4.258202 17 C 1.713306 6.236496 9.566288 5.029274 5.892038 18 C 2.548387 6.291539 8.849455 4.141006 5.340351 19 C 8.187779 11.555100 12.421658 8.071711 9.213004 20 C 3.981242 7.586263 9.579314 4.831244 6.067142 21 C 4.689769 8.695164 10.957295 6.188771 7.142259 22 C 6.064719 9.926529 11.775480 7.076459 8.051685 23 C 6.768231 10.194763 11.367453 6.860271 8.042335 24 C 6.303351 9.271215 10.045325 5.664515 7.103391 25 C 4.991782 7.941796 9.082118 4.516130 6.059109 26 C 5.229322 2.378791 3.627284 2.350386 2.975123 27 C 6.417407 3.629542 2.350102 2.638805 3.596088 28 C 7.579887 4.083489 1.344965 4.024619 4.594334 29 C 7.799841 3.621497 2.352591 4.937887 5.064557 30 C 6.859711 2.348708 3.610351 4.790105 4.642502 31 C 5.534601 1.360590 4.068175 3.678565 3.634116 32 H 8.016588 6.882948 6.609813 4.754207 3.123373 33 H 6.696949 3.357398 4.864855 4.252490 2.138570 34 H 4.190725 4.780563 5.739756 0.972834 3.178977 35 H 2.819400 2.260392 6.218278 3.358871 4.119909 36 H 2.446314 7.129856 10.642931 6.092226 6.802809 37 H 4.402457 8.712045 11.483884 6.708644 7.445869 38 H 6.757898 10.798147 12.834725 8.114149 8.942713 39 H 7.134216 9.710686 9.888384 5.825862 7.383575 40 H 4.942361 7.307882 8.051095 3.610219 5.474326 41 H 6.582633 4.518080 2.592502 2.241214 3.715552 42 H 8.833796 4.509748 2.593530 5.981138 6.025919 43 H 7.281668 2.558388 4.510286 5.759249 5.373879 44 H 4.028559 2.320526 6.147390 3.364187 2.076918 45 H 3.477947 3.857244 6.738241 2.713299 2.045137 46 H 4.249544 4.675515 5.557433 2.578282 5.143734 47 H 3.530339 4.405918 6.616946 3.917471 5.946228 48 H 4.636832 3.521263 4.909514 3.298204 5.222873 6 7 8 9 10 6 N 0.000000 7 N 2.276573 0.000000 8 N 4.481928 6.456263 0.000000 9 N 9.258995 11.392621 7.635700 0.000000 10 C 1.325822 1.359135 5.773950 10.085954 0.000000 11 C 2.215233 1.321418 5.674901 11.420814 2.082432 12 C 2.433741 3.608109 3.355043 10.034125 3.468526 13 C 3.294050 4.370618 2.989089 10.055644 4.259380 14 C 4.616720 5.864869 2.479665 10.061625 5.710762 15 C 5.714600 6.860407 3.167264 10.369494 6.725021 16 C 4.731162 6.421471 1.306078 8.896529 5.991788 17 C 6.042512 8.034215 2.310689 7.762173 7.365261 18 C 5.276822 7.393011 1.378787 6.864361 6.592041 19 C 8.317566 10.502182 6.483930 1.168772 9.225235 20 C 5.680865 7.922393 2.458137 5.400600 6.925614 21 C 6.693174 8.955337 3.739848 4.834962 7.908174 22 C 7.414165 9.688140 4.881545 3.513993 8.532183 23 C 7.262064 9.500972 5.091057 2.593465 8.281179 24 C 6.337101 8.531253 4.240363 3.517174 7.343836 25 C 5.483369 7.696205 2.856615 4.839011 6.616347 26 C 3.992558 4.271314 4.450174 11.415877 4.578546 27 C 4.334379 4.314122 5.235842 11.638866 4.649080 28 C 5.398913 4.841679 6.586491 12.968511 5.461636 29 C 6.092532 5.305978 7.244401 14.028602 6.142407 30 C 5.855457 5.266782 6.703655 13.854245 6.088679 31 C 4.873638 4.767837 5.367013 12.611419 5.355374 32 H 2.099539 2.148022 6.405278 9.826797 1.081228 33 H 3.243805 2.150225 6.149858 12.347941 3.144378 34 H 3.179147 4.940651 2.019676 8.227358 4.298488 35 H 5.108456 6.109230 3.322942 10.953161 6.139403 36 H 6.902723 8.916129 3.353682 7.713815 8.213702 37 H 7.126539 9.341571 4.087495 5.638893 8.369808 38 H 8.297087 10.559761 5.844763 3.492012 9.394520 39 H 6.527779 8.612584 4.877017 3.498365 7.405758 40 H 4.959248 7.069726 2.495738 5.654566 6.059354 41 H 4.121235 4.382285 4.998229 10.861866 4.447108 42 H 7.028842 6.010385 8.320522 15.041677 6.949527 43 H 6.653394 5.947772 7.452876 14.745816 6.863501 44 H 3.265112 3.987147 4.031818 10.922813 4.127663 45 H 2.512907 4.205341 2.729493 9.157330 3.751335 46 H 5.596075 6.880298 2.983536 9.647275 6.592974 47 H 6.631369 7.865125 3.468400 10.540118 7.704818 48 H 6.042021 6.841130 4.174965 11.334366 6.900036 11 12 13 14 15 11 C 0.000000 12 C 2.530964 0.000000 13 C 3.343418 1.550056 0.000000 14 C 4.761719 2.543782 1.563219 0.000000 15 C 5.830338 3.905303 2.546988 1.528629 0.000000 16 C 5.428460 2.942600 2.519285 1.499997 2.483565 17 C 7.177421 4.722936 4.804368 3.907165 4.694780 18 C 6.672417 4.342734 4.276762 3.667396 4.353736 19 C 10.445615 8.948305 8.963419 8.923479 9.262498 20 C 7.411475 5.329072 5.298991 4.929402 5.477806 21 C 8.487982 6.432793 6.577544 6.151079 6.753845 22 C 9.374041 7.507683 7.645208 7.349142 7.870538 23 C 9.319269 7.659213 7.663955 7.549515 7.937708 24 C 8.349420 6.759536 6.600489 6.595693 6.888361 25 C 7.346944 5.545803 5.333558 5.231427 5.583255 26 C 3.214576 2.507466 1.520150 2.536340 3.006022 27 C 3.589922 3.564447 2.532434 3.632945 3.687217 28 C 4.218184 4.698378 3.805672 4.784354 4.702029 29 C 4.524009 5.057310 4.347330 5.137034 5.151756 30 C 4.226169 4.376071 3.844138 4.429068 4.686595 31 C 3.575269 3.100747 2.556350 3.123632 3.643682 32 H 3.125882 4.454205 5.186042 6.617586 7.573073 33 H 1.082276 2.866021 3.537663 4.818844 5.840313 34 H 4.314825 2.618176 1.926565 2.522807 3.098313 35 H 4.883677 2.759451 2.165936 1.094425 2.152017 36 H 8.084530 5.669608 5.858659 4.943329 5.701886 37 H 8.784394 6.629299 6.887657 6.320880 7.019401 38 H 10.259553 8.399659 8.622937 8.284402 8.842043 39 H 8.549387 7.186451 6.925857 7.070525 7.242509 40 H 6.707409 4.996476 4.576106 4.598479 4.830931 41 H 3.889728 3.804414 2.727684 3.877760 3.831800 42 H 5.345603 6.102114 5.430747 6.190227 6.123816 43 H 4.883408 5.057067 4.691947 5.101833 5.403451 44 H 2.753652 1.092787 2.188280 2.802313 4.220984 45 H 3.320947 1.092545 2.178095 2.752285 4.172145 46 H 6.005486 4.194613 2.768972 2.163417 1.092383 47 H 6.794523 4.709789 3.505131 2.172829 1.092503 48 H 5.792666 4.231907 2.805577 2.170400 1.093125 16 17 18 19 20 16 C 0.000000 17 C 2.431118 0.000000 18 C 2.227182 1.375136 0.000000 19 C 7.736787 6.607572 5.695596 0.000000 20 C 3.590518 2.532531 1.463822 4.231833 0.000000 21 C 4.723364 3.010795 2.498836 3.715369 1.403726 22 C 5.978005 4.391795 3.769437 2.451359 2.425850 23 C 6.328010 5.208147 4.270909 1.424694 2.807141 24 C 5.537294 4.950745 3.760907 2.452466 2.425432 25 C 4.153290 3.775345 2.485065 3.717877 1.402977 26 C 3.859059 6.226633 5.764566 10.349765 6.788076 27 C 4.890054 7.253621 6.597621 10.636523 7.436467 28 C 6.144424 8.541595 7.949912 11.984607 8.818735 29 C 6.581324 8.972150 8.572456 13.004889 9.589399 30 C 5.859305 8.170728 7.955804 12.781198 9.103667 31 C 4.508564 6.801797 6.592558 11.519238 7.761738 32 H 6.787598 7.990318 7.124974 9.058901 7.253438 33 H 5.684791 7.560595 7.195259 11.341534 8.083076 34 H 2.511881 4.271053 3.261083 7.162922 3.864406 35 H 2.112607 4.240891 4.322204 9.801208 5.692045 36 H 3.490486 1.080448 2.217407 6.599729 2.935770 37 H 4.832859 2.704213 2.724573 4.581707 2.162482 38 H 6.868913 5.050047 4.644458 2.671283 3.409885 39 H 6.178739 5.895712 4.631851 2.673730 3.409169 40 H 3.768770 4.054156 2.685664 4.593402 2.150884 41 H 4.923450 7.181459 6.345886 9.903311 7.001197 42 H 7.647842 10.040247 9.651846 14.032479 10.664188 43 H 6.495286 8.710517 8.640778 13.654704 9.861555 44 H 3.317945 5.009153 4.914919 9.819674 6.043717 45 H 2.547015 3.870413 3.480977 8.060026 4.415206 46 H 2.769582 4.830273 4.201553 8.577762 5.090275 47 H 2.706455 4.528151 4.411622 9.425896 5.582845 48 H 3.436939 5.724278 5.408521 10.243132 6.525802 21 22 23 24 25 21 C 0.000000 22 C 1.383468 0.000000 23 C 2.413329 1.404055 0.000000 24 C 2.786499 2.425255 1.402664 0.000000 25 C 2.413267 2.788066 2.414339 1.385039 0.000000 26 C 8.086698 9.135769 9.085860 7.953651 6.729199 27 C 8.792904 9.713438 9.468163 8.224002 7.121866 28 C 10.174978 11.099639 10.836785 9.575297 8.494612 29 C 10.905792 11.929063 11.795121 10.591770 9.431485 30 C 10.353659 11.473069 11.499808 10.391674 9.146267 31 C 8.990335 10.130181 10.212122 9.152068 7.876860 32 H 8.158992 8.620831 8.253687 7.353065 6.814133 33 H 9.176364 10.149514 10.163666 9.188791 8.106597 34 H 5.224090 6.105739 5.920426 4.761592 3.571064 35 H 6.803532 8.073545 8.403876 7.536944 6.159317 36 H 2.896414 4.224317 5.272736 5.298493 4.308164 37 H 1.085871 2.132408 3.392032 3.872264 3.402250 38 H 2.147337 1.084848 2.157453 3.407110 3.872888 39 H 3.871386 3.407414 2.156282 1.084902 2.148024 40 H 3.395076 3.872606 3.398261 2.143585 1.084567 41 H 8.377068 9.183943 8.805692 7.507341 6.505544 42 H 11.985703 12.999984 12.840582 11.618707 10.478689 43 H 11.061546 12.232661 12.345149 11.286352 10.009614 44 H 7.057625 8.214556 8.499921 7.681054 6.431608 45 H 5.431061 6.514844 6.756207 5.970527 4.767829 46 H 6.429044 7.417166 7.316023 6.174821 4.951273 47 H 6.750436 7.906228 8.088748 7.148303 5.847529 48 H 7.820525 8.924210 8.940260 7.836603 6.557577 26 27 28 29 30 26 C 0.000000 27 C 1.395723 0.000000 28 C 2.409153 1.386830 0.000000 29 C 2.827717 2.431082 1.386991 0.000000 30 C 2.445869 2.789021 2.383846 1.390823 0.000000 31 C 1.396136 2.381035 2.723230 2.394845 1.385383 32 H 5.548373 5.476688 6.256854 7.028647 7.085298 33 H 3.045220 3.522780 3.889986 3.874136 3.433930 34 H 3.193290 3.607747 4.994098 5.877305 5.635133 35 H 2.744657 4.028704 4.984373 5.036867 4.080137 36 H 7.273428 8.325171 9.606375 10.001667 9.151977 37 H 8.399094 9.241931 10.606248 11.221799 10.547316 38 H 10.126855 10.749339 12.136167 12.934468 12.431929 39 H 8.168986 8.256653 9.560327 10.672189 10.612627 40 H 5.881431 6.158348 7.515037 8.506204 8.314536 41 H 2.147907 1.082570 2.148489 3.406449 3.871460 42 H 3.911264 3.406214 2.147567 1.083787 2.164754 43 H 3.412504 3.872570 3.381915 2.164881 1.084114 44 H 2.751720 3.993506 4.927370 4.982241 4.052229 45 H 3.456889 4.467237 5.688028 6.116745 5.425221 46 H 3.344902 3.700183 4.808623 5.521221 5.289633 47 H 4.010404 4.743029 5.675595 6.006734 5.446128 48 H 2.665445 3.191368 3.959892 4.296293 3.915050 31 32 33 34 35 31 C 0.000000 32 H 6.392813 0.000000 33 H 2.983092 4.159069 0.000000 34 H 4.433209 4.928415 4.893817 0.000000 35 H 2.805515 7.121912 4.730483 3.524275 0.000000 36 H 7.787027 8.793597 8.470505 5.310508 5.181463 37 H 9.166042 8.693255 9.399462 5.775955 6.820855 38 H 11.075184 9.450787 11.033353 7.144040 8.947149 39 H 9.445588 7.311327 9.424623 5.013581 8.074119 40 H 7.099609 6.311324 7.442556 2.719658 5.609475 41 H 3.369632 5.127906 4.100945 3.167756 4.517109 42 H 3.389324 7.786695 4.633754 6.930848 6.045064 43 H 2.135883 7.879678 3.953990 6.555987 4.551044 44 H 2.815778 5.162897 2.721022 3.608413 2.570154 45 H 4.107680 4.598172 3.812467 2.498091 3.083743 46 H 4.285963 7.331011 6.175804 2.661730 3.059769 47 H 4.446717 8.552160 6.767167 3.927997 2.517318 48 H 3.107134 7.786804 5.646400 3.745893 2.476479 36 37 38 39 40 36 H 0.000000 37 H 2.230281 0.000000 38 H 4.672071 2.458450 0.000000 39 H 6.321733 4.957125 4.301604 0.000000 40 H 4.793142 4.298477 4.957440 2.474907 0.000000 41 H 8.257466 8.937162 10.242264 7.434948 5.492333 42 H 11.065140 12.304921 14.009781 11.660768 9.535684 43 H 9.638508 11.169863 13.158413 11.562078 9.224114 44 H 5.881832 7.105148 9.048591 8.176778 5.946767 45 H 4.767022 5.597170 7.371236 6.504121 4.386099 46 H 5.851453 6.851733 8.433908 6.415846 4.098958 47 H 5.431199 6.914372 8.820676 7.585531 5.224859 48 H 6.728317 8.090447 9.907782 8.112612 5.734190 41 42 43 44 45 41 H 0.000000 42 H 4.290208 0.000000 43 H 4.955083 2.524754 0.000000 44 H 4.476610 5.979645 4.528464 0.000000 45 H 4.536326 7.172217 6.079189 1.773513 0.000000 46 H 3.531676 6.486505 6.126518 4.748078 4.368772 47 H 4.908241 6.930195 6.031269 4.909192 4.839356 48 H 3.534937 5.202305 4.624292 4.431581 4.737719 46 47 48 46 H 0.000000 47 H 1.774078 0.000000 48 H 1.771102 1.770677 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): 0.2372764 0.0718537 0.0647782 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 3123.9162761228 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 : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-22563.chk" B after Tr= -0.000007 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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2907. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2466 508. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2907. Iteration 1 A^-1*A deviation from orthogonality is 1.59D-15 for 1629 132. Error on total polarization charges = 0.00496 SCF Done: E(RM06L) = -1795.27804796 A.U. after 4 cycles NFock= 4 Conv=0.16D-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 0.000000016 -0.000002603 -0.000000718 2 9 -0.000001054 -0.000000557 0.000000356 3 9 0.000000262 0.000003155 0.000000645 4 8 0.000000182 0.000000784 0.000000028 5 7 -0.000001327 0.000000302 0.000000742 6 7 -0.000001518 0.000001102 0.000001120 7 7 -0.000001942 0.000001109 0.000000945 8 7 0.000000472 -0.000000861 -0.000000588 9 7 0.000001677 -0.000000137 -0.000000967 10 6 -0.000002312 0.000002127 0.000002091 11 6 -0.000002596 0.000001906 0.000002164 12 6 -0.000001009 -0.000000267 0.000000450 13 6 -0.000000325 0.000000240 0.000000202 14 6 0.000000335 -0.000000669 -0.000000327 15 6 0.000001220 -0.000000365 -0.000000703 16 6 0.000000585 -0.000001226 -0.000000467 17 6 0.000000365 -0.000002370 -0.000000760 18 6 0.000000596 -0.000001601 -0.000000761 19 6 0.000001471 -0.000000350 -0.000000956 20 6 0.000000814 -0.000001267 -0.000000750 21 6 0.000000737 -0.000001928 -0.000000882 22 6 0.000000997 -0.000001650 -0.000000957 23 6 0.000001256 -0.000000675 -0.000000845 24 6 0.000001335 -0.000000007 -0.000000675 25 6 0.000001128 -0.000000285 -0.000000668 26 6 -0.000000208 0.000000676 0.000000340 27 6 0.000000030 0.000001711 0.000000447 28 6 -0.000000138 0.000002238 0.000000641 29 6 -0.000000428 0.000001786 0.000000686 30 6 -0.000000819 0.000000829 0.000000663 31 6 -0.000000722 0.000000328 0.000000453 32 1 -0.000002102 0.000002214 0.000001695 33 1 -0.000002214 0.000001055 0.000001442 34 1 0.000000363 0.000000529 -0.000000129 35 1 -0.000000036 -0.000001154 -0.000000248 36 1 0.000000290 -0.000003105 -0.000000921 37 1 0.000000422 -0.000002644 -0.000000886 38 1 0.000000850 -0.000002136 -0.000001008 39 1 0.000001612 0.000000729 -0.000000694 40 1 0.000001222 0.000000208 -0.000000601 41 1 0.000000351 0.000002081 0.000000349 42 1 -0.000000560 0.000002211 0.000000859 43 1 -0.000001144 0.000000463 0.000000725 44 1 -0.000001458 -0.000000585 0.000000629 45 1 -0.000001046 -0.000000508 0.000000427 46 1 0.000001576 0.000000142 -0.000000827 47 1 0.000001587 -0.000000981 -0.000001113 48 1 0.000001208 0.000000008 -0.000000648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003155 RMS 0.000001181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000554 RMS 0.000000076 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 32 DE= -1.86D-11 DEPred=-2.32D-11 R= 8.05D-01 Trust test= 8.05D-01 RLast= 3.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00156 0.00225 0.00321 0.00385 0.00627 Eigenvalues --- 0.00799 0.00957 0.01250 0.01324 0.01621 Eigenvalues --- 0.01637 0.01805 0.01884 0.02044 0.02046 Eigenvalues --- 0.02122 0.02131 0.02151 0.02173 0.02174 Eigenvalues --- 0.02184 0.02208 0.02214 0.02216 0.02232 Eigenvalues --- 0.02238 0.02254 0.02263 0.02273 0.02325 Eigenvalues --- 0.02372 0.02448 0.03316 0.03380 0.03721 Eigenvalues --- 0.04457 0.04715 0.04896 0.05039 0.05414 Eigenvalues --- 0.05556 0.05649 0.05929 0.06538 0.06759 Eigenvalues --- 0.07618 0.08334 0.08861 0.09565 0.12673 Eigenvalues --- 0.15465 0.15647 0.15910 0.15979 0.15995 Eigenvalues --- 0.15999 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16023 0.16068 0.16197 0.16469 0.16731 Eigenvalues --- 0.19253 0.19437 0.20526 0.22047 0.22222 Eigenvalues --- 0.22790 0.22967 0.23291 0.23493 0.24147 Eigenvalues --- 0.24460 0.24694 0.24898 0.24973 0.24994 Eigenvalues --- 0.25098 0.25282 0.26024 0.26101 0.26324 Eigenvalues --- 0.28250 0.29516 0.29903 0.29977 0.31645 Eigenvalues --- 0.33603 0.34147 0.34281 0.34493 0.34561 Eigenvalues --- 0.34619 0.34834 0.34970 0.35296 0.35394 Eigenvalues --- 0.35427 0.35473 0.35484 0.35523 0.35624 Eigenvalues --- 0.35708 0.36021 0.36555 0.37337 0.38478 Eigenvalues --- 0.38850 0.39786 0.41574 0.42143 0.42266 Eigenvalues --- 0.43017 0.43465 0.45202 0.45455 0.46458 Eigenvalues --- 0.46560 0.46768 0.46953 0.47208 0.47588 Eigenvalues --- 0.47907 0.49505 0.50023 0.50393 0.51199 Eigenvalues --- 0.52061 0.53368 0.53687 0.54970 0.58335 Eigenvalues --- 0.63694 0.67466 1.22730 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.38683101D-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= 1.56386875D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000621 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 3.29798 0.00000 0.00000 0.00000 0.00000 3.29798 R2 3.23768 0.00000 0.00000 0.00000 0.00000 3.23768 R3 2.57114 0.00000 0.00000 0.00000 0.00000 2.57114 R4 2.54162 0.00000 0.00000 0.00000 0.00000 2.54162 R5 2.65914 -0.00000 0.00000 -0.00000 -0.00000 2.65914 R6 1.83839 -0.00000 0.00000 -0.00000 -0.00000 1.83839 R7 2.56787 0.00000 0.00000 0.00000 0.00000 2.56787 R8 2.55266 -0.00000 0.00000 -0.00000 -0.00000 2.55266 R9 2.73057 0.00000 0.00000 0.00000 0.00000 2.73057 R10 2.50544 -0.00000 0.00000 -0.00000 -0.00000 2.50544 R11 2.56839 0.00000 0.00000 0.00000 0.00000 2.56839 R12 2.49712 0.00000 0.00000 0.00000 0.00000 2.49712 R13 2.46813 -0.00000 0.00000 -0.00000 -0.00000 2.46813 R14 2.60553 -0.00000 0.00000 -0.00000 -0.00000 2.60553 R15 2.20866 -0.00000 0.00000 -0.00000 -0.00000 2.20866 R16 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04520 0.00000 0.00000 0.00000 0.00000 2.04521 R18 2.92918 0.00000 0.00000 0.00000 0.00000 2.92918 R19 2.06507 -0.00000 0.00000 -0.00000 -0.00000 2.06507 R20 2.06461 -0.00000 0.00000 -0.00000 -0.00000 2.06461 R21 2.95405 -0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.87267 -0.00000 0.00000 -0.00000 -0.00000 2.87267 R23 2.88869 -0.00000 0.00000 -0.00000 -0.00000 2.88869 R24 2.83458 -0.00000 0.00000 -0.00000 -0.00000 2.83458 R25 2.06816 -0.00000 0.00000 -0.00000 -0.00000 2.06816 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59863 0.00000 0.00000 0.00000 0.00000 2.59863 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76622 -0.00000 0.00000 0.00000 0.00000 2.76622 R32 2.69228 -0.00000 0.00000 -0.00000 -0.00000 2.69228 R33 2.65266 -0.00000 0.00000 -0.00000 -0.00000 2.65266 R34 2.65124 -0.00000 0.00000 -0.00000 -0.00000 2.65124 R35 2.61438 -0.00000 0.00000 -0.00000 -0.00000 2.61438 R36 2.05200 0.00000 0.00000 0.00000 0.00000 2.05200 R37 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R38 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R39 2.65065 -0.00000 0.00000 -0.00000 -0.00000 2.65065 R40 2.61734 -0.00000 0.00000 -0.00000 -0.00000 2.61734 R41 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 R42 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R43 2.63753 -0.00000 0.00000 -0.00000 -0.00000 2.63753 R44 2.63832 0.00000 0.00000 0.00000 0.00000 2.63832 R45 2.62073 -0.00000 0.00000 -0.00000 -0.00000 2.62073 R46 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 R47 2.62103 -0.00000 0.00000 -0.00000 -0.00000 2.62103 R48 2.62828 0.00000 0.00000 0.00000 0.00000 2.62828 R49 2.04806 -0.00000 0.00000 -0.00000 -0.00000 2.04806 R50 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R51 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 A1 1.55895 -0.00000 0.00000 -0.00000 -0.00000 1.55895 A2 1.86166 -0.00000 0.00000 -0.00000 -0.00000 1.86166 A3 1.91421 0.00000 0.00000 0.00000 0.00000 1.91421 A4 2.10183 -0.00000 0.00000 0.00000 0.00000 2.10183 A5 2.26357 -0.00000 0.00000 -0.00000 -0.00000 2.26357 A6 1.77476 0.00000 0.00000 -0.00000 -0.00000 1.77476 A7 1.77919 0.00000 0.00000 0.00000 0.00000 1.77919 A8 1.95605 0.00000 0.00000 0.00000 0.00000 1.95605 A9 2.02392 -0.00000 0.00000 0.00000 0.00000 2.02392 A10 2.11371 0.00000 0.00000 0.00000 0.00000 2.11371 A11 2.14552 -0.00000 0.00000 -0.00000 -0.00000 2.14552 A12 1.93262 -0.00000 0.00000 -0.00000 -0.00000 1.93262 A13 2.14065 0.00000 0.00000 0.00000 0.00000 2.14065 A14 2.20986 -0.00000 0.00000 -0.00000 -0.00000 2.20986 A15 1.95746 0.00000 0.00000 0.00000 0.00000 1.95746 A16 1.90353 -0.00000 0.00000 -0.00000 -0.00000 1.90353 A17 1.86020 -0.00000 0.00000 -0.00000 -0.00000 1.86020 A18 1.93026 -0.00000 0.00000 -0.00000 -0.00000 1.93026 A19 1.91651 -0.00000 0.00000 -0.00000 -0.00000 1.91651 A20 1.89361 0.00000 0.00000 -0.00000 -0.00000 1.89361 A21 1.91680 0.00000 0.00000 0.00000 0.00000 1.91680 A22 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A23 1.86324 -0.00000 0.00000 -0.00000 -0.00000 1.86324 A24 1.91263 -0.00000 0.00000 0.00000 0.00000 1.91263 A25 1.91130 0.00000 0.00000 0.00000 0.00000 1.91130 A26 1.93176 0.00000 0.00000 0.00000 0.00000 1.93176 A27 1.93599 0.00000 0.00000 0.00000 0.00000 1.93599 A28 1.93105 -0.00000 0.00000 -0.00000 -0.00000 1.93105 A29 1.88266 0.00000 0.00000 0.00000 0.00000 1.88266 A30 1.92287 -0.00000 0.00000 -0.00000 -0.00000 1.92287 A31 1.90474 -0.00000 0.00000 0.00000 0.00000 1.90474 A32 1.88520 0.00000 0.00000 0.00000 0.00000 1.88520 A33 1.92245 0.00000 0.00000 -0.00000 -0.00000 1.92245 A34 1.93537 0.00000 0.00000 0.00000 0.00000 1.93537 A35 1.93135 -0.00000 0.00000 -0.00000 -0.00000 1.93135 A36 1.89506 -0.00000 0.00000 0.00000 0.00000 1.89506 A37 1.88962 -0.00000 0.00000 -0.00000 -0.00000 1.88962 A38 1.88880 -0.00000 0.00000 -0.00000 -0.00000 1.88880 A39 1.98608 0.00000 0.00000 0.00000 0.00000 1.98608 A40 2.13230 -0.00000 0.00000 -0.00000 -0.00000 2.13230 A41 2.16478 -0.00000 0.00000 0.00000 0.00000 2.16478 A42 1.93259 -0.00000 0.00000 -0.00000 -0.00000 1.93259 A43 2.10394 0.00000 0.00000 -0.00000 -0.00000 2.10394 A44 2.24650 0.00000 0.00000 0.00000 0.00000 2.24650 A45 1.99108 0.00000 0.00000 0.00000 0.00000 1.99108 A46 2.08877 -0.00000 0.00000 0.00000 0.00000 2.08877 A47 2.20329 -0.00000 0.00000 -0.00000 -0.00000 2.20329 A48 2.11593 0.00000 0.00000 0.00000 0.00000 2.11593 A49 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A50 2.06984 -0.00000 0.00000 -0.00000 -0.00000 2.06984 A51 2.11182 -0.00000 0.00000 0.00000 0.00000 2.11182 A52 2.09534 0.00000 0.00000 0.00000 0.00000 2.09534 A53 2.07597 -0.00000 0.00000 -0.00000 -0.00000 2.07597 A54 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A55 2.10185 -0.00000 0.00000 -0.00000 -0.00000 2.10185 A56 2.08802 -0.00000 0.00000 -0.00000 -0.00000 2.08802 A57 2.09662 0.00000 0.00000 -0.00000 -0.00000 2.09662 A58 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A59 2.08667 -0.00000 0.00000 0.00000 0.00000 2.08667 A60 2.09454 0.00000 0.00000 0.00000 0.00000 2.09454 A61 2.08808 -0.00000 0.00000 -0.00000 -0.00000 2.08808 A62 2.10057 -0.00000 0.00000 -0.00000 -0.00000 2.10057 A63 2.11017 -0.00000 0.00000 -0.00000 -0.00000 2.11017 A64 2.07930 0.00000 0.00000 0.00000 0.00000 2.07930 A65 2.09369 0.00000 0.00000 -0.00000 -0.00000 2.09369 A66 2.10329 -0.00000 0.00000 -0.00000 -0.00000 2.10329 A67 2.13641 0.00000 0.00000 0.00000 0.00000 2.13641 A68 2.04284 -0.00000 0.00000 0.00000 0.00000 2.04284 A69 2.09352 0.00000 0.00000 0.00000 0.00000 2.09352 A70 2.08774 -0.00000 0.00000 -0.00000 -0.00000 2.08774 A71 2.10188 0.00000 0.00000 0.00000 0.00000 2.10188 A72 2.07149 -0.00000 0.00000 -0.00000 -0.00000 2.07149 A73 2.07487 -0.00000 0.00000 -0.00000 -0.00000 2.07487 A74 2.13683 0.00000 0.00000 0.00000 0.00000 2.13683 A75 2.06340 -0.00000 0.00000 -0.00000 -0.00000 2.06340 A76 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A77 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A78 2.08090 0.00000 0.00000 0.00000 0.00000 2.08090 A79 2.12110 -0.00000 0.00000 -0.00000 -0.00000 2.12110 A80 2.08118 -0.00000 0.00000 -0.00000 -0.00000 2.08118 A81 2.08188 0.00000 0.00000 0.00000 0.00000 2.08188 A82 2.05232 -0.00000 0.00000 -0.00000 -0.00000 2.05232 A83 2.14889 -0.00000 0.00000 -0.00000 -0.00000 2.14889 A84 3.13996 -0.00000 0.00000 -0.00000 -0.00000 3.13996 A85 3.14334 0.00000 0.00000 -0.00000 -0.00000 3.14334 D1 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00059 D2 3.13396 0.00000 0.00000 0.00000 0.00000 3.13396 D3 0.00468 -0.00000 0.00000 -0.00000 -0.00000 0.00467 D4 -3.11987 -0.00000 0.00000 -0.00000 -0.00000 -3.11987 D5 1.18123 -0.00000 0.00000 -0.00000 -0.00000 1.18123 D6 -0.93016 -0.00000 0.00000 -0.00000 -0.00000 -0.93016 D7 -3.03132 0.00000 0.00000 -0.00000 -0.00000 -3.03132 D8 0.01006 -0.00000 0.00000 -0.00000 -0.00000 0.01006 D9 3.06934 -0.00000 0.00000 -0.00000 -0.00000 3.06934 D10 -0.01254 0.00000 0.00000 0.00001 0.00001 -0.01252 D11 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D12 -3.06186 0.00000 0.00000 0.00001 0.00001 -3.06185 D13 0.08983 -0.00000 0.00000 -0.00000 -0.00000 0.08983 D14 -1.58008 -0.00000 0.00000 0.00000 0.00000 -1.58008 D15 2.55882 -0.00000 0.00000 -0.00000 -0.00000 2.55882 D16 0.51778 -0.00000 0.00000 0.00000 0.00000 0.51778 D17 1.46072 0.00000 0.00000 0.00000 0.00000 1.46073 D18 -0.68355 0.00000 0.00000 0.00000 0.00000 -0.68355 D19 -2.72460 0.00000 0.00000 0.00000 0.00000 -2.72460 D20 -0.00485 -0.00000 0.00000 -0.00000 -0.00000 -0.00485 D21 3.12900 0.00000 0.00000 0.00000 0.00000 3.12901 D22 -0.00227 0.00000 0.00000 0.00001 0.00001 -0.00226 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13596 D24 0.00874 -0.00000 0.00000 -0.00001 -0.00001 0.00873 D25 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D26 -0.00369 -0.00000 0.00000 -0.00000 -0.00000 -0.00369 D27 -3.13810 -0.00000 0.00000 -0.00000 -0.00000 -3.13810 D28 0.00748 -0.00000 0.00000 -0.00000 -0.00000 0.00748 D29 3.13967 0.00000 0.00000 0.00000 0.00000 3.13968 D30 0.94862 -0.00000 0.00000 -0.00000 -0.00000 0.94862 D31 3.06900 -0.00000 0.00000 -0.00000 -0.00000 3.06899 D32 -1.09213 0.00000 0.00000 -0.00000 -0.00000 -1.09214 D33 3.07773 0.00000 0.00000 -0.00000 -0.00000 3.07772 D34 -1.08509 -0.00000 0.00000 -0.00000 -0.00000 -1.08509 D35 1.03697 0.00000 0.00000 -0.00000 -0.00000 1.03697 D36 -1.11618 -0.00000 0.00000 -0.00000 -0.00000 -1.11618 D37 1.00419 -0.00000 0.00000 -0.00000 -0.00000 1.00419 D38 3.12625 0.00000 0.00000 -0.00000 -0.00000 3.12625 D39 -1.01123 0.00000 0.00000 0.00000 0.00000 -1.01123 D40 1.12826 0.00000 0.00000 -0.00000 -0.00000 1.12826 D41 -3.09637 0.00000 0.00000 -0.00000 -0.00000 -3.09637 D42 -3.12511 0.00000 0.00000 0.00000 0.00000 -3.12511 D43 -0.98561 0.00000 0.00000 -0.00000 -0.00000 -0.98561 D44 1.07294 0.00000 0.00000 -0.00000 -0.00000 1.07294 D45 1.04836 -0.00000 0.00000 -0.00000 -0.00000 1.04836 D46 -3.09533 -0.00000 0.00000 -0.00000 -0.00000 -3.09533 D47 -1.03677 -0.00000 0.00000 -0.00000 -0.00000 -1.03677 D48 -0.03643 -0.00000 0.00000 -0.00000 -0.00000 -0.03643 D49 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D50 2.03779 -0.00000 0.00000 -0.00000 -0.00000 2.03779 D51 -1.06410 -0.00000 0.00000 -0.00000 -0.00000 -1.06410 D52 -2.13490 0.00000 0.00000 0.00000 0.00000 -2.13490 D53 1.04640 0.00000 0.00000 0.00000 0.00000 1.04640 D54 1.01358 -0.00000 0.00000 -0.00000 -0.00000 1.01358 D55 3.11177 -0.00000 0.00000 -0.00000 -0.00000 3.11177 D56 -1.07523 -0.00000 0.00000 -0.00000 -0.00000 -1.07523 D57 -1.13065 0.00000 0.00000 0.00000 0.00000 -1.13065 D58 0.96754 0.00000 0.00000 0.00000 0.00000 0.96754 D59 3.06372 0.00000 0.00000 0.00000 0.00000 3.06372 D60 3.08543 0.00000 0.00000 0.00000 0.00000 3.08543 D61 -1.09957 0.00000 0.00000 0.00000 0.00000 -1.09956 D62 0.99662 0.00000 0.00000 0.00000 0.00000 0.99662 D63 2.31056 0.00000 0.00000 0.00000 0.00000 2.31056 D64 -0.83880 0.00000 0.00000 0.00000 0.00000 -0.83880 D65 -1.82550 0.00000 0.00000 0.00000 0.00000 -1.82549 D66 1.30833 0.00000 0.00000 0.00000 0.00000 1.30833 D67 0.25356 0.00000 0.00000 0.00000 0.00000 0.25356 D68 -2.89580 0.00000 0.00000 0.00000 0.00000 -2.89580 D69 -0.00782 0.00000 0.00000 0.00000 0.00000 -0.00782 D70 -3.13929 0.00000 0.00000 0.00000 0.00000 -3.13929 D71 3.11496 0.00000 0.00000 0.00000 0.00000 3.11496 D72 -0.01651 -0.00000 0.00000 -0.00000 -0.00000 -0.01651 D73 3.00488 0.00000 0.00000 0.00000 0.00000 3.00488 D74 -0.13938 0.00000 0.00000 0.00000 0.00000 -0.13937 D75 -0.14735 0.00000 0.00000 0.00000 0.00000 -0.14735 D76 2.99158 0.00000 0.00000 0.00000 0.00000 2.99158 D77 3.13344 0.00000 0.00000 0.00000 0.00000 3.13344 D78 -0.01994 0.00000 0.00000 0.00000 0.00000 -0.01994 D79 -0.00554 -0.00000 0.00000 0.00000 0.00000 -0.00554 D80 3.12427 -0.00000 0.00000 0.00000 0.00000 3.12427 D81 -3.13484 -0.00000 0.00000 -0.00000 -0.00000 -3.13484 D82 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D83 0.00416 -0.00000 0.00000 -0.00000 -0.00000 0.00416 D84 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D85 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D86 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D87 -3.12714 0.00000 0.00000 -0.00000 -0.00000 -3.12714 D88 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00912 D89 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D90 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D91 0.00540 0.00000 0.00000 -0.00000 -0.00000 0.00540 D92 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D93 3.14013 0.00000 0.00000 0.00000 0.00000 3.14013 D94 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D95 -0.00275 0.00000 0.00000 0.00000 0.00000 -0.00275 D96 3.14041 0.00000 0.00000 0.00000 0.00000 3.14041 D97 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D98 -3.13534 -0.00000 0.00000 -0.00000 -0.00000 -3.13534 D99 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D100 0.00469 -0.00000 0.00000 -0.00000 -0.00000 0.00469 D101 -3.10389 -0.00000 0.00000 0.00000 0.00000 -3.10389 D102 0.02625 -0.00000 0.00000 0.00000 0.00000 0.02625 D103 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D104 3.13020 -0.00000 0.00000 -0.00000 -0.00000 3.13020 D105 -0.02370 0.00000 0.00000 0.00000 0.00000 -0.02370 D106 3.10266 -0.00000 0.00000 -0.00000 -0.00000 3.10266 D107 -3.12688 0.00000 0.00000 0.00000 0.00000 -3.12688 D108 -0.00052 0.00000 0.00000 0.00000 0.00000 -0.00052 D109 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D110 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D111 0.01069 -0.00000 0.00000 0.00000 0.00000 0.01069 D112 -3.12936 0.00000 0.00000 0.00000 0.00000 -3.12936 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D115 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D116 3.13897 0.00000 0.00000 -0.00000 -0.00000 3.13897 D117 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D118 3.13995 -0.00000 0.00000 -0.00000 -0.00000 3.13995 D119 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D120 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D121 3.12684 -0.00000 0.00000 -0.00000 -0.00000 3.12684 D122 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D123 -0.01266 -0.00000 0.00000 -0.00000 -0.00000 -0.01266 D124 -3.13926 0.00000 0.00000 0.00000 0.00000 -3.13926 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.567664D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.939808 8.026661 6.699296 2 9 0 -2.031147 10.797998 2.879475 3 9 0 2.339234 9.531543 -0.080902 4 8 0 1.112799 8.395462 4.405362 5 7 0 1.139353 11.166640 5.049079 6 7 0 2.191796 10.892260 5.863677 7 7 0 2.720428 12.545345 4.390366 8 7 0 -0.473034 7.344732 6.497172 9 7 0 3.686977 4.179644 12.063180 10 6 0 3.102574 11.749381 5.423640 11 6 0 1.479735 12.142506 4.179304 12 6 0 -0.070635 10.380661 5.126949 13 6 0 -0.040783 9.164872 4.165887 14 6 0 -1.326517 8.300508 4.374250 15 6 0 -1.317390 7.078311 3.456177 16 6 0 -1.448521 7.870897 5.806221 17 6 0 -2.169810 7.337056 8.065666 18 6 0 -0.857196 7.037963 7.785336 19 6 0 2.914968 4.669664 11.335230 20 6 0 0.108895 6.436349 8.705936 21 6 0 -0.193313 6.260280 10.065391 22 6 0 0.719801 5.682369 10.929234 23 6 0 1.971646 5.265407 10.449236 24 6 0 2.286406 5.440945 9.093662 25 6 0 1.363892 6.019246 8.237586 26 6 0 0.049698 9.655052 2.729784 27 6 0 1.163336 9.349902 1.945733 28 6 0 1.254516 9.840526 0.651797 29 6 0 0.270121 10.638349 0.087716 30 6 0 -0.845347 10.949969 0.857791 31 6 0 -0.934162 10.458124 2.149876 32 1 0 4.083086 11.803816 5.876063 33 1 0 0.795939 12.522810 3.431565 34 1 0 1.005847 7.999430 5.287476 35 1 0 -2.193027 8.923963 4.132939 36 1 0 -2.718641 7.176207 8.982334 37 1 0 -1.151384 6.589232 10.456551 38 1 0 0.477431 5.552898 11.978705 39 1 0 3.253742 5.120247 8.721604 40 1 0 1.605871 6.149288 7.188386 41 1 0 1.956463 8.738952 2.357613 42 1 0 0.379185 11.004487 -0.926505 43 1 0 -1.645887 11.570367 0.471080 44 1 0 -0.927776 11.022367 4.908534 45 1 0 -0.151400 10.034144 6.159934 46 1 0 -0.427587 6.473149 3.644144 47 1 0 -2.201488 6.458720 3.623632 48 1 0 -1.308243 7.384309 2.406794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.805935 0.000000 3 F 8.723763 5.428441 0.000000 4 O 4.671378 4.240862 4.787628 0.000000 5 N 5.405759 3.859423 5.516336 2.845084 0.000000 6 N 5.936605 5.171807 6.100107 3.086246 1.358856 7 N 7.601838 5.283321 5.405604 4.450418 2.198757 8 N 2.567266 5.238368 7.480779 2.827468 4.393603 9 N 9.353345 12.682271 13.339339 9.112722 10.222823 10 C 7.210848 5.808011 5.983433 4.030492 2.081855 11 C 6.543921 3.977882 5.070031 3.771747 1.350809 12 C 4.030601 3.011464 5.800878 2.421202 1.444956 13 C 4.014727 2.878109 4.882022 1.407157 2.485925 14 C 2.843157 2.994714 5.899284 2.441362 3.840653 15 C 3.748257 3.831202 5.648024 2.922612 5.028653 16 C 1.745217 4.180097 7.194655 2.966132 4.258201 17 C 1.713306 6.236499 9.566286 5.029272 5.892034 18 C 2.548387 6.291542 8.849452 4.141004 5.340345 19 C 8.187779 11.555100 12.421651 8.071708 9.212990 20 C 3.981242 7.586265 9.579309 4.831241 6.067133 21 C 4.689769 8.695166 10.957291 6.188770 7.142251 22 C 6.064719 9.926530 11.775475 7.076457 8.051675 23 C 6.768231 10.194763 11.367447 6.860268 8.042322 24 C 6.303351 9.271214 10.045318 5.664512 7.103377 25 C 4.991782 7.941795 9.082112 4.516126 6.059097 26 C 5.229324 2.378792 3.627284 2.350385 2.975126 27 C 6.417407 3.629543 2.350102 2.638803 3.596091 28 C 7.579888 4.083489 1.344965 4.024617 4.594337 29 C 7.799843 3.621497 2.352591 4.937886 5.064562 30 C 6.859715 2.348708 3.610351 4.790105 4.642508 31 C 5.534605 1.360590 4.068175 3.678564 3.634121 32 H 8.016586 6.882954 6.609817 4.754202 3.123373 33 H 6.696956 3.357408 4.864860 4.252491 2.138570 34 H 4.190724 4.780564 5.739754 0.972834 3.178974 35 H 2.819401 2.260395 6.218280 3.358871 4.119911 36 H 2.446314 7.129860 10.642930 6.092224 6.802805 37 H 4.402457 8.712048 11.483881 6.708643 7.445864 38 H 6.757898 10.798149 12.834720 8.114148 8.942703 39 H 7.134216 9.710684 9.888376 5.825858 7.383559 40 H 4.942361 7.307881 8.051088 3.610214 5.474312 41 H 6.582632 4.518080 2.592502 2.241212 3.715553 42 H 8.833799 4.509748 2.593530 5.981137 6.025924 43 H 7.281673 2.558388 4.510286 5.759249 5.373885 44 H 4.028568 2.320527 6.147388 3.364187 2.076918 45 H 3.477948 3.857244 6.738242 2.713301 2.045137 46 H 4.249542 4.675515 5.557431 2.578281 5.143734 47 H 3.530335 4.405919 6.616946 3.917470 5.946228 48 H 4.636830 3.521263 4.909515 3.298204 5.222875 6 7 8 9 10 6 N 0.000000 7 N 2.276573 0.000000 8 N 4.481919 6.456254 0.000000 9 N 9.258975 11.392596 7.635700 0.000000 10 C 1.325822 1.359135 5.773940 10.085928 0.000000 11 C 2.215233 1.321418 5.674897 11.420796 2.082432 12 C 2.433741 3.608108 3.355041 10.034120 3.468526 13 C 3.294051 4.370615 2.989087 10.055641 4.259380 14 C 4.616719 5.864867 2.479665 10.061624 5.710761 15 C 5.714600 6.860404 3.167265 10.369496 6.725019 16 C 4.731157 6.421468 1.306078 8.896529 5.991784 17 C 6.042503 8.034211 2.310689 7.762173 7.365253 18 C 5.276811 7.393002 1.378787 6.864361 6.592029 19 C 8.317547 10.502159 6.483930 1.168772 9.225210 20 C 5.680851 7.922379 2.458137 5.400600 6.925597 21 C 6.693160 8.955325 3.739848 4.834962 7.908158 22 C 7.414150 9.688124 4.881545 3.513993 8.532164 23 C 7.262045 9.500951 5.091057 2.593465 8.281156 24 C 6.337081 8.531229 4.240363 3.517174 7.343811 25 C 5.483351 7.696185 2.856615 4.839011 6.616325 26 C 3.992562 4.271314 4.450173 11.415873 4.578550 27 C 4.334384 4.314119 5.235839 11.638860 4.649084 28 C 5.398919 4.841678 6.586489 12.968505 5.461642 29 C 6.092539 5.305982 7.244400 14.028597 6.142415 30 C 5.855464 5.266789 6.703654 13.854242 6.088687 31 C 4.873643 4.767842 5.367013 12.611416 5.355381 32 H 2.099539 2.148022 6.405266 9.826765 1.081228 33 H 3.243806 2.150225 6.149856 12.347927 3.144379 34 H 3.179143 4.940642 2.019674 8.227356 4.298481 35 H 5.108456 6.109232 3.322942 10.953161 6.139404 36 H 6.902715 8.916125 3.353682 7.713815 8.213694 37 H 7.126528 9.341564 4.087495 5.638892 8.369796 38 H 8.297072 10.559746 5.844763 3.492012 9.394502 39 H 6.527757 8.612556 4.877017 3.498364 7.405730 40 H 4.959229 7.069703 2.495738 5.654566 6.059332 41 H 4.121238 4.382278 4.998226 10.861860 4.447109 42 H 7.028849 6.010389 8.320521 15.041671 6.949536 43 H 6.653401 5.947781 7.452877 14.745813 6.863510 44 H 3.265112 3.987148 4.031819 10.922809 4.127663 45 H 2.512906 4.205341 2.729490 9.157326 3.751334 46 H 5.596074 6.880292 2.983537 9.647278 6.592971 47 H 6.631367 7.865122 3.468401 10.540122 7.704816 48 H 6.042022 6.841128 4.174965 11.334367 6.900037 11 12 13 14 15 11 C 0.000000 12 C 2.530964 0.000000 13 C 3.343420 1.550057 0.000000 14 C 4.761722 2.543783 1.563218 0.000000 15 C 5.830342 3.905303 2.546988 1.528629 0.000000 16 C 5.428461 2.942600 2.519285 1.499997 2.483565 17 C 7.177419 4.722936 4.804368 3.907165 4.694780 18 C 6.672412 4.342733 4.276761 3.667395 4.353736 19 C 10.445599 8.948299 8.963417 8.923479 9.262500 20 C 7.411466 5.329069 5.298989 4.929402 5.477808 21 C 8.487974 6.432791 6.577543 6.151079 6.753846 22 C 9.374030 7.507679 7.645206 7.349142 7.870539 23 C 9.319255 7.659208 7.663952 7.549514 7.937710 24 C 8.349405 6.759530 6.600486 6.595693 6.888364 25 C 7.346931 5.545797 5.333555 5.231426 5.583257 26 C 3.214582 2.507467 1.520150 2.536341 3.006022 27 C 3.589928 3.564447 2.532434 3.632945 3.687217 28 C 4.218191 4.698378 3.805672 4.784354 4.702029 29 C 4.524019 5.057311 4.347330 5.137035 5.151756 30 C 4.226180 4.376072 3.844138 4.429070 4.686595 31 C 3.575278 3.100749 2.556350 3.123633 3.643682 32 H 3.125882 4.454205 5.186041 6.617583 7.573070 33 H 1.082276 2.866022 3.537666 4.818849 5.840319 34 H 4.314823 2.618176 1.926565 2.522807 3.098314 35 H 4.883682 2.759451 2.165936 1.094425 2.152017 36 H 8.084528 5.669608 5.858658 4.943329 5.701886 37 H 8.784388 6.629299 6.887656 6.320880 7.019401 38 H 10.259542 8.399656 8.622936 8.284402 8.842044 39 H 8.549369 7.186444 6.925853 7.070525 7.242512 40 H 6.707395 4.996470 4.576103 4.598479 4.830934 41 H 3.889731 3.804413 2.727683 3.877759 3.831799 42 H 5.345613 6.102115 5.430747 6.190228 6.123816 43 H 4.883419 5.057068 4.691947 5.101834 5.403451 44 H 2.753651 1.092787 2.188280 2.802315 4.220985 45 H 3.320947 1.092545 2.178095 2.752283 4.172144 46 H 6.005488 4.194613 2.768972 2.163417 1.092383 47 H 6.794527 4.709790 3.505131 2.172829 1.092503 48 H 5.792672 4.231907 2.805577 2.170400 1.093125 16 17 18 19 20 16 C 0.000000 17 C 2.431118 0.000000 18 C 2.227182 1.375136 0.000000 19 C 7.736787 6.607572 5.695596 0.000000 20 C 3.590518 2.532532 1.463822 4.231833 0.000000 21 C 4.723364 3.010795 2.498836 3.715368 1.403726 22 C 5.978005 4.391795 3.769437 2.451359 2.425849 23 C 6.328010 5.208147 4.270909 1.424694 2.807141 24 C 5.537294 4.950746 3.760907 2.452466 2.425432 25 C 4.153290 3.775345 2.485065 3.717877 1.402977 26 C 3.859059 6.226633 5.764566 10.349762 6.788074 27 C 4.890053 7.253620 6.597619 10.636517 7.436463 28 C 6.144423 8.541594 7.949910 11.984601 8.818732 29 C 6.581324 8.972151 8.572455 13.004884 9.589397 30 C 5.859306 8.170730 7.955804 12.781195 9.103666 31 C 4.508566 6.801798 6.592559 11.519236 7.761737 32 H 6.787592 7.990308 7.124961 9.058870 7.253419 33 H 5.684794 7.560596 7.195257 11.341521 8.083070 34 H 2.511880 4.271051 3.261081 7.162919 3.864404 35 H 2.112607 4.240891 4.322203 9.801207 5.692044 36 H 3.490486 1.080448 2.217407 6.599729 2.935770 37 H 4.832859 2.704212 2.724573 4.581707 2.162482 38 H 6.868913 5.050047 4.644458 2.671282 3.409885 39 H 6.178739 5.895712 4.631851 2.673730 3.409169 40 H 3.768770 4.054156 2.685664 4.593402 2.150884 41 H 4.923448 7.181457 6.345882 9.903305 7.001193 42 H 7.647843 10.040248 9.651845 14.032474 10.664186 43 H 6.495288 8.710520 8.640779 13.654701 9.861555 44 H 3.317948 5.009157 4.914921 9.819671 6.043717 45 H 2.547013 3.870411 3.480975 8.060022 4.415203 46 H 2.769582 4.830273 4.201553 8.577764 5.090276 47 H 2.706455 4.528151 4.411623 9.425900 5.582848 48 H 3.436939 5.724278 5.408522 10.243133 6.525803 21 22 23 24 25 21 C 0.000000 22 C 1.383468 0.000000 23 C 2.413329 1.404055 0.000000 24 C 2.786499 2.425255 1.402664 0.000000 25 C 2.413267 2.788065 2.414339 1.385039 0.000000 26 C 8.086697 9.135767 9.085857 7.953648 6.729196 27 C 8.792901 9.713435 9.468158 8.223997 7.121861 28 C 10.174976 11.099636 10.836780 9.575291 8.494607 29 C 10.905791 11.929060 11.795118 10.591766 9.431481 30 C 10.353659 11.473068 11.499805 10.391670 9.146264 31 C 8.990335 10.130180 10.212120 9.152066 7.876858 32 H 8.158974 8.620809 8.253659 7.353035 6.814107 33 H 9.176358 10.149506 10.163655 9.188778 8.106587 34 H 5.224088 6.105737 5.920423 4.761589 3.571060 35 H 6.803532 8.073545 8.403876 7.536943 6.159316 36 H 2.896414 4.224317 5.272736 5.298493 4.308165 37 H 1.085871 2.132408 3.392032 3.872264 3.402250 38 H 2.147337 1.084848 2.157453 3.407109 3.872888 39 H 3.871386 3.407414 2.156282 1.084902 2.148024 40 H 3.395076 3.872606 3.398261 2.143585 1.084567 41 H 8.377064 9.183938 8.805686 7.507335 6.505538 42 H 11.985701 12.999981 12.840578 11.618702 10.478685 43 H 11.061546 12.232661 12.345147 11.286349 10.009612 44 H 7.057626 8.214556 8.499919 7.681051 6.431606 45 H 5.431059 6.514842 6.756204 5.970523 4.767825 46 H 6.429044 7.417167 7.316026 6.174824 4.951276 47 H 6.750437 7.906230 8.088752 7.148307 5.847533 48 H 7.820525 8.924211 8.940262 7.836605 6.557578 26 27 28 29 30 26 C 0.000000 27 C 1.395723 0.000000 28 C 2.409153 1.386830 0.000000 29 C 2.827717 2.431082 1.386991 0.000000 30 C 2.445869 2.789021 2.383846 1.390823 0.000000 31 C 1.396137 2.381035 2.723230 2.394845 1.385383 32 H 5.548376 5.476690 6.256858 7.028654 7.085306 33 H 3.045227 3.522786 3.889994 3.874146 3.433942 34 H 3.193289 3.607745 4.994096 5.877304 5.635132 35 H 2.744658 4.028705 4.984375 5.036869 4.080140 36 H 7.273428 8.325170 9.606374 10.001668 9.151979 37 H 8.399094 9.241929 10.606247 11.221799 10.547317 38 H 10.126853 10.749336 12.136163 12.934466 12.431929 39 H 8.168982 8.256646 9.560321 10.672183 10.612623 40 H 5.881427 6.158342 7.515031 8.506199 8.314533 41 H 2.147907 1.082570 2.148489 3.406449 3.871460 42 H 3.911264 3.406214 2.147567 1.083787 2.164754 43 H 3.412504 3.872570 3.381915 2.164881 1.084114 44 H 2.751719 3.993504 4.927368 4.982240 4.052229 45 H 3.456889 4.467237 5.688028 6.116746 5.425221 46 H 3.344901 3.700182 4.808622 5.521220 5.289632 47 H 4.010404 4.743028 5.675595 6.006734 5.446129 48 H 2.665445 3.191369 3.959893 4.296293 3.915050 31 32 33 34 35 31 C 0.000000 32 H 6.392819 0.000000 33 H 2.983103 4.159069 0.000000 34 H 4.433209 4.928406 4.893816 0.000000 35 H 2.805517 7.121912 4.730490 3.524275 0.000000 36 H 7.787029 8.793587 8.470506 5.310507 5.181463 37 H 9.166044 8.693240 9.399459 5.775953 6.820855 38 H 11.075184 9.450765 11.033346 7.144038 8.947148 39 H 9.445585 7.311293 9.424609 5.013578 8.074119 40 H 7.099607 6.311298 7.442545 2.719653 5.609474 41 H 3.369632 5.127905 4.100948 3.167754 4.517110 42 H 3.389324 7.786703 4.633764 6.930847 6.045066 43 H 2.135883 7.879687 3.954002 6.555987 4.551047 44 H 2.815777 5.162897 2.721021 3.608413 2.570157 45 H 4.107680 4.598172 3.812467 2.498092 3.083740 46 H 4.285963 7.331006 6.175808 2.661731 3.059769 47 H 4.446718 8.552156 6.767174 3.927998 2.517318 48 H 3.107133 7.786802 5.646408 3.745893 2.476479 36 37 38 39 40 36 H 0.000000 37 H 2.230280 0.000000 38 H 4.672070 2.458450 0.000000 39 H 6.321733 4.957125 4.301604 0.000000 40 H 4.793142 4.298477 4.957440 2.474907 0.000000 41 H 8.257464 8.937159 10.242260 7.434941 5.492326 42 H 11.065141 12.304921 14.009779 11.660762 9.535679 43 H 9.638511 11.169865 13.158414 11.562075 9.224112 44 H 5.881836 7.105152 9.048592 8.176773 5.946763 45 H 4.767020 5.597170 7.371234 6.504117 4.386094 46 H 5.851452 6.851733 8.433909 6.415850 4.098962 47 H 5.431199 6.914372 8.820678 7.585537 5.224864 48 H 6.728317 8.090447 9.907783 8.112614 5.734192 41 42 43 44 45 41 H 0.000000 42 H 4.290208 0.000000 43 H 4.955083 2.524754 0.000000 44 H 4.476608 5.979644 4.528464 0.000000 45 H 4.536327 7.172217 6.079189 1.773513 0.000000 46 H 3.531674 6.486504 6.126518 4.748079 4.368772 47 H 4.908240 6.930196 6.031270 4.909195 4.839354 48 H 3.534937 5.202305 4.624292 4.431582 4.737718 46 47 48 46 H 0.000000 47 H 1.774078 0.000000 48 H 1.771102 1.770677 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): 0.2372762 0.0718538 0.0647782 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 3123.9164481314 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 : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-22563.chk" B after Tr= 0.000005 -0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 764. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 3487 3346. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 764. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2343 1309. Error on total polarization charges = 0.00496 SCF Done: E(RM06L) = -1795.27804796 A.U. after 2 cycles NFock= 2 Conv=0.96D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000092 -0.000002331 -0.000000669 2 9 -0.000001142 -0.000000595 0.000000484 3 9 0.000000201 0.000003167 0.000000686 4 8 0.000000205 0.000000804 0.000000227 5 7 -0.000001307 0.000000603 0.000001731 6 7 -0.000001922 0.000001362 0.000000542 7 7 -0.000002062 0.000002850 0.000002207 8 7 0.000000277 -0.000000767 -0.000000378 9 7 0.000001654 -0.000000119 -0.000000993 10 6 -0.000001973 0.000000971 0.000001522 11 6 -0.000002482 0.000000213 0.000001002 12 6 -0.000000998 0.000000061 0.000000724 13 6 -0.000000132 0.000000257 0.000000139 14 6 0.000000301 -0.000000666 -0.000000347 15 6 0.000001242 -0.000000371 -0.000000750 16 6 0.000000768 -0.000001506 -0.000000390 17 6 0.000000445 -0.000002610 -0.000000736 18 6 0.000000759 -0.000001486 -0.000000960 19 6 0.000001646 -0.000000462 -0.000000787 20 6 0.000000778 -0.000001234 -0.000000765 21 6 0.000000705 -0.000001902 -0.000000949 22 6 0.000000874 -0.000001605 -0.000000902 23 6 0.000001218 -0.000000656 -0.000000876 24 6 0.000001352 0.000000016 -0.000000840 25 6 0.000001046 -0.000000242 -0.000000723 26 6 -0.000000229 0.000000707 0.000000446 27 6 0.000000066 0.000001720 0.000000374 28 6 -0.000000100 0.000002251 0.000000574 29 6 -0.000000408 0.000001753 0.000000704 30 6 -0.000000782 0.000000862 0.000000536 31 6 -0.000000598 0.000000314 0.000000449 32 1 -0.000002078 0.000002305 0.000001691 33 1 -0.000002258 0.000001076 0.000001258 34 1 0.000000378 0.000000542 -0.000000191 35 1 -0.000000081 -0.000001114 -0.000000275 36 1 0.000000261 -0.000003129 -0.000000936 37 1 0.000000434 -0.000002655 -0.000000886 38 1 0.000000847 -0.000002144 -0.000000974 39 1 0.000001644 0.000000716 -0.000000694 40 1 0.000001219 0.000000189 -0.000000522 41 1 0.000000330 0.000002105 0.000000312 42 1 -0.000000570 0.000002211 0.000000872 43 1 -0.000001163 0.000000472 0.000000731 44 1 -0.000001505 -0.000000625 0.000000615 45 1 -0.000001105 -0.000000507 0.000000320 46 1 0.000001550 0.000000163 -0.000000830 47 1 0.000001585 -0.000000971 -0.000001111 48 1 0.000001200 0.000000003 -0.000000662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003167 RMS 0.000001185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000590 RMS 0.000000089 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 33 DE= 2.14D-11 DEPred=-1.57D-11 R=-1.36D+00 Trust test=-1.36D+00 RLast= 3.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00160 0.00227 0.00324 0.00386 0.00614 Eigenvalues --- 0.00800 0.00957 0.01251 0.01326 0.01622 Eigenvalues --- 0.01639 0.01805 0.01884 0.02044 0.02046 Eigenvalues --- 0.02123 0.02131 0.02151 0.02173 0.02174 Eigenvalues --- 0.02184 0.02208 0.02214 0.02216 0.02232 Eigenvalues --- 0.02238 0.02254 0.02262 0.02273 0.02325 Eigenvalues --- 0.02373 0.02448 0.03329 0.03394 0.03830 Eigenvalues --- 0.04445 0.04699 0.04891 0.05038 0.05416 Eigenvalues --- 0.05555 0.05649 0.05932 0.06537 0.06763 Eigenvalues --- 0.07619 0.08333 0.08860 0.09556 0.12672 Eigenvalues --- 0.15457 0.15666 0.15914 0.15987 0.15995 Eigenvalues --- 0.15999 0.16003 0.16008 0.16012 0.16021 Eigenvalues --- 0.16028 0.16071 0.16197 0.16462 0.16721 Eigenvalues --- 0.19246 0.19424 0.20518 0.22047 0.22213 Eigenvalues --- 0.22750 0.22963 0.23283 0.23496 0.24146 Eigenvalues --- 0.24488 0.24724 0.24891 0.24972 0.24993 Eigenvalues --- 0.25105 0.25291 0.26005 0.26097 0.26312 Eigenvalues --- 0.28292 0.29520 0.29903 0.29993 0.31643 Eigenvalues --- 0.33598 0.34145 0.34301 0.34490 0.34552 Eigenvalues --- 0.34619 0.34830 0.34969 0.35295 0.35394 Eigenvalues --- 0.35421 0.35474 0.35486 0.35524 0.35623 Eigenvalues --- 0.35734 0.36021 0.36557 0.37332 0.38469 Eigenvalues --- 0.38845 0.39828 0.41566 0.42178 0.42267 Eigenvalues --- 0.43028 0.43474 0.45202 0.45440 0.46444 Eigenvalues --- 0.46602 0.46821 0.46951 0.47222 0.47580 Eigenvalues --- 0.47903 0.49505 0.49961 0.50421 0.50748 Eigenvalues --- 0.52062 0.53374 0.53669 0.55009 0.58432 Eigenvalues --- 0.63979 0.67606 1.22736 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-9.52667399D-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= 1.60333143D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000711 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 3.29798 0.00000 0.00000 0.00000 0.00000 3.29798 R2 3.23768 0.00000 0.00000 0.00000 0.00000 3.23768 R3 2.57114 0.00000 0.00000 0.00000 0.00000 2.57114 R4 2.54162 -0.00000 0.00000 -0.00000 -0.00000 2.54162 R5 2.65914 -0.00000 0.00000 -0.00000 -0.00000 2.65914 R6 1.83839 -0.00000 0.00000 -0.00000 -0.00000 1.83839 R7 2.56787 -0.00000 0.00000 -0.00000 -0.00000 2.56786 R8 2.55266 -0.00000 0.00000 -0.00000 -0.00000 2.55266 R9 2.73057 -0.00000 0.00000 -0.00000 -0.00000 2.73057 R10 2.50544 -0.00000 0.00000 -0.00000 -0.00000 2.50544 R11 2.56839 0.00000 0.00000 0.00000 0.00000 2.56839 R12 2.49712 0.00000 0.00000 0.00000 0.00000 2.49712 R13 2.46813 -0.00000 0.00000 -0.00000 -0.00000 2.46813 R14 2.60553 -0.00000 0.00000 -0.00000 -0.00000 2.60553 R15 2.20866 -0.00000 0.00000 -0.00000 -0.00000 2.20866 R16 2.04322 0.00000 0.00000 0.00000 0.00000 2.04323 R17 2.04521 0.00000 0.00000 0.00000 0.00000 2.04521 R18 2.92918 -0.00000 0.00000 -0.00000 -0.00000 2.92918 R19 2.06507 0.00000 0.00000 -0.00000 -0.00000 2.06507 R20 2.06461 -0.00000 0.00000 -0.00000 -0.00000 2.06461 R21 2.95405 0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.87267 -0.00000 0.00000 -0.00000 -0.00000 2.87267 R23 2.88869 0.00000 0.00000 0.00000 0.00000 2.88869 R24 2.83458 0.00000 0.00000 0.00000 0.00000 2.83458 R25 2.06816 0.00000 0.00000 0.00000 0.00000 2.06816 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59863 -0.00000 0.00000 -0.00000 -0.00000 2.59863 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76622 -0.00000 0.00000 -0.00000 -0.00000 2.76622 R32 2.69228 0.00000 0.00000 0.00000 0.00000 2.69228 R33 2.65266 -0.00000 0.00000 -0.00000 -0.00000 2.65266 R34 2.65124 -0.00000 0.00000 -0.00000 -0.00000 2.65124 R35 2.61438 0.00000 0.00000 0.00000 0.00000 2.61438 R36 2.05200 -0.00000 0.00000 -0.00000 -0.00000 2.05200 R37 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R38 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R39 2.65065 0.00000 0.00000 0.00000 0.00000 2.65065 R40 2.61734 -0.00000 0.00000 -0.00000 -0.00000 2.61734 R41 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 R42 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R43 2.63753 0.00000 0.00000 0.00000 0.00000 2.63753 R44 2.63832 0.00000 0.00000 0.00000 0.00000 2.63832 R45 2.62073 0.00000 0.00000 0.00000 0.00000 2.62073 R46 2.04576 -0.00000 0.00000 -0.00000 -0.00000 2.04576 R47 2.62103 -0.00000 0.00000 -0.00000 -0.00000 2.62103 R48 2.62828 0.00000 0.00000 -0.00000 -0.00000 2.62828 R49 2.04806 -0.00000 0.00000 -0.00000 -0.00000 2.04806 R50 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R51 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 A1 1.55895 -0.00000 0.00000 -0.00000 -0.00000 1.55895 A2 1.86166 0.00000 0.00000 -0.00000 -0.00000 1.86166 A3 1.91421 0.00000 0.00000 0.00000 0.00000 1.91421 A4 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A5 2.26357 -0.00000 0.00000 -0.00000 -0.00000 2.26357 A6 1.77476 0.00000 0.00000 0.00000 0.00000 1.77476 A7 1.77919 -0.00000 0.00000 -0.00000 -0.00000 1.77919 A8 1.95605 0.00000 0.00000 0.00000 0.00000 1.95605 A9 2.02392 -0.00000 0.00000 -0.00000 -0.00000 2.02392 A10 2.11371 0.00000 0.00000 0.00000 0.00000 2.11371 A11 2.14552 -0.00000 0.00000 -0.00000 -0.00000 2.14552 A12 1.93262 -0.00000 0.00000 -0.00000 -0.00000 1.93262 A13 2.14065 0.00000 0.00000 0.00000 0.00000 2.14065 A14 2.20986 -0.00000 0.00000 -0.00000 -0.00000 2.20986 A15 1.95746 -0.00000 0.00000 -0.00000 -0.00000 1.95746 A16 1.90353 0.00000 0.00000 0.00000 0.00000 1.90353 A17 1.86020 0.00000 0.00000 0.00000 0.00000 1.86020 A18 1.93026 0.00000 0.00000 -0.00000 -0.00000 1.93026 A19 1.91651 0.00000 0.00000 0.00000 0.00000 1.91651 A20 1.89361 -0.00000 0.00000 0.00000 0.00000 1.89361 A21 1.91680 -0.00000 0.00000 0.00000 0.00000 1.91680 A22 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A23 1.86324 0.00000 0.00000 0.00000 0.00000 1.86324 A24 1.91263 0.00000 0.00000 -0.00000 -0.00000 1.91263 A25 1.91130 -0.00000 0.00000 -0.00000 -0.00000 1.91130 A26 1.93176 0.00000 0.00000 0.00000 0.00000 1.93176 A27 1.93599 -0.00000 0.00000 0.00000 0.00000 1.93599 A28 1.93105 -0.00000 0.00000 0.00000 0.00000 1.93105 A29 1.88266 0.00000 0.00000 0.00000 0.00000 1.88266 A30 1.92287 0.00000 0.00000 -0.00000 -0.00000 1.92286 A31 1.90474 -0.00000 0.00000 -0.00000 -0.00000 1.90474 A32 1.88520 0.00000 0.00000 -0.00000 -0.00000 1.88520 A33 1.92245 -0.00000 0.00000 -0.00000 -0.00000 1.92245 A34 1.93537 0.00000 0.00000 0.00000 0.00000 1.93537 A35 1.93135 0.00000 0.00000 0.00000 0.00000 1.93135 A36 1.89506 0.00000 0.00000 0.00000 0.00000 1.89506 A37 1.88962 -0.00000 0.00000 0.00000 0.00000 1.88962 A38 1.88880 -0.00000 0.00000 -0.00000 -0.00000 1.88880 A39 1.98608 0.00000 0.00000 0.00000 0.00000 1.98608 A40 2.13230 -0.00000 0.00000 -0.00000 -0.00000 2.13230 A41 2.16478 0.00000 0.00000 0.00000 0.00000 2.16478 A42 1.93259 -0.00000 0.00000 0.00000 0.00000 1.93259 A43 2.10394 -0.00000 0.00000 -0.00000 -0.00000 2.10394 A44 2.24650 0.00000 0.00000 0.00000 0.00000 2.24650 A45 1.99108 0.00000 0.00000 0.00000 0.00000 1.99108 A46 2.08877 0.00000 0.00000 0.00000 0.00000 2.08877 A47 2.20329 -0.00000 0.00000 -0.00000 -0.00000 2.20329 A48 2.11593 -0.00000 0.00000 -0.00000 -0.00000 2.11593 A49 2.09741 -0.00000 0.00000 0.00000 0.00000 2.09741 A50 2.06984 0.00000 0.00000 -0.00000 -0.00000 2.06984 A51 2.11182 0.00000 0.00000 0.00000 0.00000 2.11182 A52 2.09534 0.00000 0.00000 0.00000 0.00000 2.09534 A53 2.07597 -0.00000 0.00000 -0.00000 -0.00000 2.07597 A54 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A55 2.10185 0.00000 0.00000 0.00000 0.00000 2.10185 A56 2.08802 -0.00000 0.00000 -0.00000 -0.00000 2.08802 A57 2.09662 0.00000 0.00000 0.00000 0.00000 2.09662 A58 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A59 2.08667 -0.00000 0.00000 -0.00000 -0.00000 2.08667 A60 2.09454 0.00000 0.00000 -0.00000 -0.00000 2.09454 A61 2.08808 -0.00000 0.00000 -0.00000 -0.00000 2.08808 A62 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A63 2.11017 0.00000 0.00000 0.00000 0.00000 2.11017 A64 2.07930 0.00000 0.00000 0.00000 0.00000 2.07930 A65 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A66 2.10329 0.00000 0.00000 0.00000 0.00000 2.10329 A67 2.13641 -0.00000 0.00000 -0.00000 -0.00000 2.13641 A68 2.04284 -0.00000 0.00000 -0.00000 -0.00000 2.04284 A69 2.09352 0.00000 0.00000 0.00000 0.00000 2.09352 A70 2.08774 -0.00000 0.00000 -0.00000 -0.00000 2.08774 A71 2.10188 -0.00000 0.00000 -0.00000 -0.00000 2.10188 A72 2.07149 -0.00000 0.00000 -0.00000 -0.00000 2.07149 A73 2.07487 -0.00000 0.00000 -0.00000 -0.00000 2.07487 A74 2.13683 0.00000 0.00000 0.00000 0.00000 2.13683 A75 2.06340 -0.00000 0.00000 -0.00000 -0.00000 2.06340 A76 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A77 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A78 2.08090 -0.00000 0.00000 -0.00000 -0.00000 2.08090 A79 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 A80 2.08118 -0.00000 0.00000 -0.00000 -0.00000 2.08118 A81 2.08188 -0.00000 0.00000 -0.00000 -0.00000 2.08188 A82 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 A83 2.14889 0.00000 0.00000 0.00000 0.00000 2.14889 A84 3.13996 -0.00000 0.00000 0.00000 0.00000 3.13996 A85 3.14334 0.00000 0.00000 -0.00000 -0.00000 3.14334 D1 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D2 3.13396 -0.00000 0.00000 -0.00000 -0.00000 3.13396 D3 0.00467 0.00000 0.00000 0.00000 0.00000 0.00467 D4 -3.11987 0.00000 0.00000 0.00000 0.00000 -3.11987 D5 1.18123 0.00000 0.00000 -0.00000 -0.00000 1.18123 D6 -0.93016 -0.00000 0.00000 -0.00000 -0.00000 -0.93017 D7 -3.03132 -0.00000 0.00000 -0.00000 -0.00000 -3.03132 D8 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D9 3.06934 0.00000 0.00000 0.00000 0.00000 3.06934 D10 -0.01252 -0.00000 0.00000 -0.00001 -0.00001 -0.01253 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0.00000 0.00000 0.00000 0.00003 D121 3.12684 0.00000 0.00000 0.00000 0.00000 3.12684 D122 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D123 -0.01266 0.00000 0.00000 0.00000 0.00000 -0.01266 D124 -3.13926 -0.00000 0.00000 -0.00000 -0.00000 -3.13926 Item Value Threshold Converged? Maximum Force 0.000001 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=-9.452834D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.939812 8.026652 6.699294 2 9 0 -2.031147 10.798000 2.879477 3 9 0 2.339231 9.531543 -0.080904 4 8 0 1.112797 8.395460 4.405360 5 7 0 1.139357 11.166634 5.049080 6 7 0 2.191799 10.892249 5.863676 7 7 0 2.720435 12.545340 4.390374 8 7 0 -0.473035 7.344734 6.497173 9 7 0 3.686982 4.179658 12.063183 10 6 0 3.102580 11.749368 5.423641 11 6 0 1.479743 12.142500 4.179305 12 6 0 -0.070634 10.380660 5.126949 13 6 0 -0.040783 9.164871 4.165886 14 6 0 -1.326519 8.300510 4.374250 15 6 0 -1.317396 7.078314 3.456175 16 6 0 -1.448523 7.870896 5.806221 17 6 0 -2.169814 7.337046 8.065663 18 6 0 -0.857197 7.037960 7.785334 19 6 0 2.914972 4.669675 11.335233 20 6 0 0.108894 6.436350 8.705936 21 6 0 -0.193316 6.260275 10.065389 22 6 0 0.719799 5.682367 10.929233 23 6 0 1.971648 5.265414 10.449237 24 6 0 2.286411 5.440958 9.093665 25 6 0 1.363895 6.019256 8.237588 26 6 0 0.049697 9.655052 2.729784 27 6 0 1.163334 9.349902 1.945732 28 6 0 1.254514 9.840527 0.651796 29 6 0 0.270119 10.638351 0.087716 30 6 0 -0.845348 10.949972 0.857791 31 6 0 -0.934162 10.458125 2.149877 32 1 0 4.083091 11.803800 5.876066 33 1 0 0.795948 12.522808 3.431567 34 1 0 1.005846 7.999430 5.287476 35 1 0 -2.193028 8.923966 4.132942 36 1 0 -2.718645 7.176193 8.982330 37 1 0 -1.151390 6.589220 10.456548 38 1 0 0.477427 5.552891 11.978703 39 1 0 3.253750 5.120267 8.721609 40 1 0 1.605877 6.149302 7.188389 41 1 0 1.956461 8.738951 2.357611 42 1 0 0.379183 11.004489 -0.926505 43 1 0 -1.645888 11.570370 0.471082 44 1 0 -0.927772 11.022369 4.908531 45 1 0 -0.151402 10.034144 6.159933 46 1 0 -0.427594 6.473150 3.644139 47 1 0 -2.201495 6.458724 3.623630 48 1 0 -1.308251 7.384314 2.406793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.805938 0.000000 3 F 8.723765 5.428441 0.000000 4 O 4.671380 4.240861 4.787629 0.000000 5 N 5.405766 3.859426 5.516335 2.845081 0.000000 6 N 5.936610 5.171808 6.100105 3.086241 1.358855 7 N 7.601845 5.283327 5.405609 4.450419 2.198757 8 N 2.567266 5.238366 7.480780 2.827467 4.393597 9 N 9.353345 12.682267 13.339338 9.112720 10.222811 10 C 7.210853 5.808014 5.983432 4.030488 2.081854 11 C 6.543929 3.977887 5.070029 3.771744 1.350809 12 C 4.030609 3.011464 5.800877 2.421202 1.444955 13 C 4.014730 2.878108 4.882023 1.407157 2.485924 14 C 2.843157 2.994713 5.899285 2.441362 3.840652 15 C 3.748252 3.831199 5.648025 2.922613 5.028652 16 C 1.745217 4.180098 7.194655 2.966132 4.258200 17 C 1.713306 6.236502 9.566288 5.029274 5.892039 18 C 2.548388 6.291541 8.849453 4.141004 5.340343 19 C 8.187779 11.555097 12.421651 8.071706 9.212980 20 C 3.981242 7.586264 9.579310 4.831241 6.067128 21 C 4.689768 8.695166 10.957292 6.188770 7.142250 22 C 6.064719 9.926529 11.775476 7.076457 8.051672 23 C 6.768231 10.194760 11.367447 6.860267 8.042313 24 C 6.303351 9.271210 10.045317 5.664508 7.103363 25 C 4.991782 7.941792 9.082111 4.516123 6.059085 26 C 5.229327 2.378792 3.627284 2.350385 2.975126 27 C 6.417410 3.629543 2.350102 2.638804 3.596090 28 C 7.579890 4.083490 1.344965 4.024617 4.594337 29 C 7.799845 3.621498 2.352591 4.937886 5.064563 30 C 6.859718 2.348708 3.610351 4.790105 4.642510 31 C 5.534608 1.360591 4.068175 3.678564 3.634122 32 H 8.016590 6.882957 6.609817 4.754199 3.123373 33 H 6.696966 3.357414 4.864857 4.252489 2.138571 34 H 4.190727 4.780563 5.739755 0.972834 3.178969 35 H 2.819401 2.260394 6.218281 3.358871 4.119910 36 H 2.446314 7.129864 10.642932 6.092226 6.802813 37 H 4.402456 8.712049 11.483884 6.708645 7.445868 38 H 6.757897 10.798149 12.834722 8.114149 8.942702 39 H 7.134216 9.710679 9.888373 5.825853 7.383541 40 H 4.942362 7.307877 8.051086 3.610208 5.474295 41 H 6.582634 4.518081 2.592502 2.241212 3.715551 42 H 8.833801 4.509748 2.593530 5.981137 6.025925 43 H 7.281676 2.558388 4.510286 5.759249 5.373887 44 H 4.028580 2.320526 6.147384 3.364187 2.076918 45 H 3.477954 3.857241 6.738242 2.713303 2.045137 46 H 4.249538 4.675512 5.557431 2.578282 5.143733 47 H 3.530328 4.405916 6.616947 3.917471 5.946227 48 H 4.636826 3.521258 4.909517 3.298206 5.222874 6 7 8 9 10 6 N 0.000000 7 N 2.276573 0.000000 8 N 4.481910 6.456249 0.000000 9 N 9.258960 11.392579 7.635700 0.000000 10 C 1.325822 1.359135 5.773932 10.085909 0.000000 11 C 2.215233 1.321419 5.674892 11.420783 2.082433 12 C 2.433740 3.608108 3.355039 10.034114 3.468526 13 C 3.294048 4.370617 2.989086 10.055639 4.259378 14 C 4.616716 5.864868 2.479666 10.061625 5.710758 15 C 5.714596 6.860407 3.167269 10.369503 6.725017 16 C 4.731154 6.421468 1.306077 8.896529 5.991781 17 C 6.042507 8.034215 2.310688 7.762172 7.365256 18 C 5.276807 7.393000 1.378786 6.864361 6.592025 19 C 8.317532 10.502143 6.483930 1.168772 9.225192 20 C 5.680843 7.922373 2.458137 5.400600 6.925588 21 C 6.693158 8.955322 3.739848 4.834962 7.908154 22 C 7.414144 9.688118 4.881545 3.513993 8.532156 23 C 7.262032 9.500938 5.091057 2.593465 8.281140 24 C 6.337062 8.531212 4.240363 3.517174 7.343789 25 C 5.483334 7.696170 2.856615 4.839011 6.616306 26 C 3.992560 4.271319 4.450173 11.415872 4.578550 27 C 4.334381 4.314123 5.235839 11.638859 4.649082 28 C 5.398918 4.841684 6.586489 12.968504 5.461642 29 C 6.092539 5.305989 7.244400 14.028595 6.142418 30 C 5.855465 5.266796 6.703654 13.854240 6.088690 31 C 4.873643 4.767848 5.367012 12.611414 5.355383 32 H 2.099539 2.148022 6.405258 9.826742 1.081228 33 H 3.243806 2.150225 6.149854 12.347916 3.144379 34 H 3.179134 4.940638 2.019674 8.227354 4.298473 35 H 5.108453 6.109234 3.322942 10.953160 6.139403 36 H 6.902720 8.916131 3.353681 7.713815 8.213699 37 H 7.126531 9.341566 4.087495 5.638892 8.369799 38 H 8.297070 10.559743 5.844762 3.492012 9.394497 39 H 6.527733 8.612533 4.877017 3.498365 7.405702 40 H 4.959206 7.069684 2.495738 5.654566 6.059307 41 H 4.121234 4.382280 4.998226 10.861859 4.447105 42 H 7.028850 6.010397 8.320521 15.041670 6.949539 43 H 6.653402 5.947789 7.452876 14.745811 6.863515 44 H 3.265112 3.987146 4.031820 10.922806 4.127662 45 H 2.512907 4.205341 2.729488 9.157323 3.751335 46 H 5.596070 6.880294 2.983542 9.647287 6.592968 47 H 6.631363 7.865124 3.468405 10.540130 7.704814 48 H 6.042019 6.841132 4.174968 11.334374 6.900036 11 12 13 14 15 11 C 0.000000 12 C 2.530963 0.000000 13 C 3.343419 1.550057 0.000000 14 C 4.761722 2.543782 1.563218 0.000000 15 C 5.830341 3.905303 2.546988 1.528629 0.000000 16 C 5.428461 2.942601 2.519285 1.499998 2.483565 17 C 7.177425 4.722943 4.804370 3.907165 4.694778 18 C 6.672410 4.342734 4.276761 3.667396 4.353738 19 C 10.445587 8.948295 8.963415 8.923479 9.262507 20 C 7.411462 5.329068 5.298989 4.929402 5.477811 21 C 8.487973 6.432793 6.577544 6.151079 6.753847 22 C 9.374026 7.507680 7.645206 7.349142 7.870542 23 C 9.319245 7.659204 7.663951 7.549515 7.937716 24 C 8.349390 6.759524 6.600482 6.595694 6.888371 25 C 7.346918 5.545791 5.333552 5.231427 5.583264 26 C 3.214582 2.507466 1.520150 2.536341 3.006022 27 C 3.589926 3.564447 2.532434 3.632946 3.687218 28 C 4.218190 4.698378 3.805672 4.784355 4.702030 29 C 4.524020 5.057310 4.347330 5.137035 5.151756 30 C 4.226183 4.376071 3.844138 4.429069 4.686594 31 C 3.575281 3.100748 2.556350 3.123633 3.643680 32 H 3.125882 4.454204 5.186039 6.617581 7.573068 33 H 1.082276 2.866021 3.537666 4.818850 5.840320 34 H 4.314817 2.618174 1.926564 2.522808 3.098317 35 H 4.883682 2.759450 2.165936 1.094425 2.152017 36 H 8.084535 5.669616 5.858661 4.943329 5.701883 37 H 8.784392 6.629305 6.887659 6.320880 7.019401 38 H 10.259541 8.399658 8.622937 8.284403 8.842046 39 H 8.549349 7.186435 6.925848 7.070526 7.242521 40 H 6.707378 4.996461 4.576098 4.598480 4.830943 41 H 3.889727 3.804413 2.727683 3.877760 3.831801 42 H 5.345614 6.102114 5.430747 6.190228 6.123815 43 H 4.883423 5.057068 4.691947 5.101834 5.403449 44 H 2.753650 1.092787 2.188280 2.802316 4.220985 45 H 3.320946 1.092545 2.178094 2.752281 4.172144 46 H 6.005486 4.194613 2.768972 2.163417 1.092383 47 H 6.794526 4.709790 3.505131 2.172829 1.092503 48 H 5.792671 4.231907 2.805578 2.170400 1.093125 16 17 18 19 20 16 C 0.000000 17 C 2.431118 0.000000 18 C 2.227182 1.375136 0.000000 19 C 7.736787 6.607571 5.695596 0.000000 20 C 3.590518 2.532531 1.463822 4.231833 0.000000 21 C 4.723363 3.010795 2.498836 3.715369 1.403726 22 C 5.978004 4.391795 3.769436 2.451359 2.425850 23 C 6.328009 5.208146 4.270909 1.424694 2.807141 24 C 5.537294 4.950745 3.760907 2.452466 2.425431 25 C 4.153290 3.775345 2.485065 3.717877 1.402977 26 C 3.859059 6.226635 5.764566 10.349760 6.788074 27 C 4.890054 7.253621 6.597619 10.636517 7.436463 28 C 6.144424 8.541596 7.949910 11.984600 8.818732 29 C 6.581325 8.972153 8.572455 13.004883 9.589397 30 C 5.859307 8.170732 7.955805 12.781193 9.103666 31 C 4.508566 6.801801 6.592559 11.519234 7.761736 32 H 6.787589 7.990310 7.124955 9.058849 7.253408 33 H 5.684796 7.560603 7.195258 11.341512 8.083068 34 H 2.511881 4.271053 3.261082 7.162918 3.864403 35 H 2.112607 4.240891 4.322203 9.801207 5.692044 36 H 3.490486 1.080448 2.217407 6.599729 2.935769 37 H 4.832859 2.704212 2.724573 4.581707 2.162482 38 H 6.868913 5.050046 4.644458 2.671283 3.409885 39 H 6.178739 5.895712 4.631851 2.673730 3.409169 40 H 3.768771 4.054156 2.685664 4.593401 2.150883 41 H 4.923449 7.181458 6.345883 9.903305 7.001193 42 H 7.647843 10.040249 9.651846 14.032473 10.664186 43 H 6.495288 8.710522 8.640779 13.654699 9.861554 44 H 3.317953 5.009168 4.914926 9.819669 6.043719 45 H 2.547013 3.870418 3.480976 8.060019 4.415202 46 H 2.769582 4.830271 4.201555 8.577773 5.090281 47 H 2.706455 4.528146 4.411624 9.425908 5.582851 48 H 3.436939 5.724276 5.408523 10.243140 6.525806 21 22 23 24 25 21 C 0.000000 22 C 1.383468 0.000000 23 C 2.413329 1.404055 0.000000 24 C 2.786499 2.425255 1.402664 0.000000 25 C 2.413267 2.788065 2.414339 1.385038 0.000000 26 C 8.086697 9.135767 9.085856 7.953645 6.729193 27 C 8.792902 9.713436 9.468158 8.223995 7.121859 28 C 10.174977 11.099636 10.836780 9.575290 8.494605 29 C 10.905792 11.929061 11.795117 10.591763 9.431480 30 C 10.353659 11.473068 11.499804 10.391668 9.146262 31 C 8.990336 10.130180 10.212118 9.152063 7.876856 32 H 8.158968 8.620799 8.253640 7.353010 6.814086 33 H 9.176359 10.149504 10.163647 9.188766 8.106577 34 H 5.224089 6.105737 5.920422 4.761586 3.571057 35 H 6.803531 8.073544 8.403875 7.536943 6.159316 36 H 2.896413 4.224316 5.272735 5.298493 4.308164 37 H 1.085871 2.132408 3.392032 3.872264 3.402249 38 H 2.147337 1.084848 2.157453 3.407109 3.872888 39 H 3.871386 3.407414 2.156282 1.084902 2.148024 40 H 3.395076 3.872606 3.398261 2.143585 1.084567 41 H 8.377066 9.183940 8.805686 7.507333 6.505537 42 H 11.985702 12.999982 12.840577 11.618700 10.478683 43 H 11.061547 12.232661 12.345146 11.286346 10.009610 44 H 7.057631 8.214559 8.499917 7.681046 6.431602 45 H 5.431062 6.514843 6.756201 5.970517 4.767820 46 H 6.429047 7.417172 7.316033 6.174834 4.951285 47 H 6.750438 7.906233 8.088759 7.148316 5.847542 48 H 7.820527 8.924214 8.940267 7.836612 6.557585 26 27 28 29 30 26 C 0.000000 27 C 1.395723 0.000000 28 C 2.409153 1.386830 0.000000 29 C 2.827718 2.431082 1.386991 0.000000 30 C 2.445869 2.789021 2.383846 1.390823 0.000000 31 C 1.396137 2.381035 2.723229 2.394845 1.385383 32 H 5.548376 5.476689 6.256860 7.028658 7.085310 33 H 3.045228 3.522784 3.889992 3.874147 3.433946 34 H 3.193289 3.607746 4.994097 5.877304 5.635133 35 H 2.744659 4.028707 4.984376 5.036870 4.080141 36 H 7.273431 8.325172 9.606376 10.001671 9.151982 37 H 8.399096 9.241931 10.606249 11.221801 10.547319 38 H 10.126854 10.749338 12.136165 12.934467 12.431930 39 H 8.168978 8.256643 9.560318 10.672179 10.612619 40 H 5.881423 6.158339 7.515028 8.506196 8.314529 41 H 2.147907 1.082569 2.148489 3.406449 3.871460 42 H 3.911264 3.406214 2.147567 1.083787 2.164754 43 H 3.412505 3.872570 3.381915 2.164881 1.084114 44 H 2.751716 3.993501 4.927364 4.982236 4.052225 45 H 3.456888 4.467238 5.688028 6.116745 5.425220 46 H 3.344900 3.700181 4.808621 5.521218 5.289630 47 H 4.010404 4.743029 5.675596 6.006734 5.446128 48 H 2.665445 3.191370 3.959894 4.296292 3.915048 31 32 33 34 35 31 C 0.000000 32 H 6.392821 0.000000 33 H 2.983106 4.159070 0.000000 34 H 4.433209 4.928398 4.893813 0.000000 35 H 2.805518 7.121910 4.730493 3.524275 0.000000 36 H 7.787032 8.793591 8.470515 5.310509 5.181463 37 H 9.166046 8.693242 9.399465 5.775956 6.820854 38 H 11.075185 9.450759 11.033346 7.144039 8.947147 39 H 9.445581 7.311261 9.424592 5.013573 8.074118 40 H 7.099603 6.311271 7.442531 2.719647 5.609474 41 H 3.369632 5.127903 4.100945 3.167755 4.517111 42 H 3.389324 7.786707 4.633765 6.930847 6.045068 43 H 2.135883 7.879692 3.954007 6.555987 4.551048 44 H 2.815774 5.162897 2.721019 3.608413 2.570157 45 H 4.107679 4.598173 3.812466 2.498093 3.083736 46 H 4.285960 7.331003 6.175807 2.661735 3.059769 47 H 4.446717 8.552153 6.767175 3.928001 2.517318 48 H 3.107131 7.786802 5.646408 3.745897 2.476479 36 37 38 39 40 36 H 0.000000 37 H 2.230279 0.000000 38 H 4.672069 2.458450 0.000000 39 H 6.321733 4.957125 4.301604 0.000000 40 H 4.793142 4.298477 4.957440 2.474906 0.000000 41 H 8.257466 8.937162 10.242262 7.434938 5.492323 42 H 11.065143 12.304923 14.009780 11.660759 9.535676 43 H 9.638514 11.169867 13.158414 11.562071 9.224108 44 H 5.881849 7.105161 9.048597 8.176766 5.946757 45 H 4.767027 5.597176 7.371237 6.504109 4.386086 46 H 5.851449 6.851734 8.433913 6.415862 4.098974 47 H 5.431194 6.914370 8.820679 7.585548 5.224875 48 H 6.728314 8.090447 9.907785 8.112623 5.734201 41 42 43 44 45 41 H 0.000000 42 H 4.290208 0.000000 43 H 4.955083 2.524754 0.000000 44 H 4.476605 5.979640 4.528460 0.000000 45 H 4.536328 7.172217 6.079187 1.773512 0.000000 46 H 3.531675 6.486502 6.126515 4.748080 4.368773 47 H 4.908242 6.930195 6.031268 4.909195 4.839354 48 H 3.534941 5.202304 4.624288 4.431580 4.737717 46 47 48 46 H 0.000000 47 H 1.774078 0.000000 48 H 1.771102 1.770677 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): 0.2372761 0.0718539 0.0647782 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 3123.9165793914 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 : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-22563.chk" B after Tr= 0.000005 -0.000003 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3456. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 1629 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3456. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2065 1008. Error on total polarization charges = 0.00496 SCF Done: E(RM06L) = -1795.27804796 A.U. after 4 cycles NFock= 4 Conv=0.35D-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 0.000000246 -0.000002601 -0.000000685 2 9 -0.000000927 -0.000000627 0.000000322 3 9 0.000000315 0.000003142 0.000000613 4 8 0.000000264 0.000000863 -0.000000107 5 7 -0.000001837 0.000000815 0.000000567 6 7 -0.000001287 0.000000711 0.000001430 7 7 -0.000002652 0.000001160 0.000001474 8 7 0.000000695 -0.000000899 -0.000000631 9 7 0.000001712 -0.000000163 -0.000000933 10 6 -0.000002004 0.000002395 0.000001543 11 6 -0.000001798 0.000001750 0.000001651 12 6 -0.000001227 -0.000000292 0.000000458 13 6 -0.000000258 0.000000161 0.000000149 14 6 0.000000337 -0.000000673 -0.000000326 15 6 0.000001193 -0.000000334 -0.000000751 16 6 0.000000167 -0.000001064 -0.000000669 17 6 0.000000236 -0.000002359 -0.000000835 18 6 0.000000450 -0.000001619 -0.000000463 19 6 0.000001460 -0.000000343 -0.000000965 20 6 0.000000824 -0.000001267 -0.000000721 21 6 0.000000701 -0.000001923 -0.000000813 22 6 0.000000948 -0.000001629 -0.000000932 23 6 0.000001290 -0.000000690 -0.000000849 24 6 0.000001378 -0.000000028 -0.000000685 25 6 0.000001193 -0.000000326 -0.000000638 26 6 -0.000000318 0.000000817 0.000000253 27 6 0.000000014 0.000001724 0.000000446 28 6 -0.000000105 0.000002207 0.000000654 29 6 -0.000000521 0.000001831 0.000000700 30 6 -0.000000845 0.000000797 0.000000786 31 6 -0.000000768 0.000000372 0.000000438 32 1 -0.000002188 0.000002170 0.000001718 33 1 -0.000002098 0.000000890 0.000001625 34 1 0.000000347 0.000000439 0.000000053 35 1 -0.000000003 -0.000001151 -0.000000241 36 1 0.000000317 -0.000003123 -0.000000954 37 1 0.000000419 -0.000002644 -0.000000890 38 1 0.000000842 -0.000002139 -0.000000995 39 1 0.000001631 0.000000725 -0.000000706 40 1 0.000001242 0.000000224 -0.000000707 41 1 0.000000377 0.000002068 0.000000341 42 1 -0.000000547 0.000002213 0.000000840 43 1 -0.000001108 0.000000440 0.000000733 44 1 -0.000001462 -0.000000601 0.000000657 45 1 -0.000001058 -0.000000566 0.000000608 46 1 0.000001614 0.000000116 -0.000000816 47 1 0.000001592 -0.000000976 -0.000001106 48 1 0.000001205 0.000000008 -0.000000640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003142 RMS 0.000001178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000468 RMS 0.000000069 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 34 DE= 3.09D-11 DEPred=-9.45D-12 R=-3.27D+00 Trust test=-3.27D+00 RLast= 2.91D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00161 0.00237 0.00319 0.00382 0.00619 Eigenvalues --- 0.00801 0.00957 0.01250 0.01326 0.01622 Eigenvalues --- 0.01640 0.01805 0.01884 0.02043 0.02046 Eigenvalues --- 0.02123 0.02131 0.02151 0.02173 0.02174 Eigenvalues --- 0.02184 0.02208 0.02214 0.02216 0.02232 Eigenvalues --- 0.02238 0.02254 0.02262 0.02273 0.02326 Eigenvalues --- 0.02371 0.02448 0.03326 0.03382 0.03831 Eigenvalues --- 0.04463 0.04713 0.04903 0.05039 0.05417 Eigenvalues --- 0.05554 0.05649 0.05929 0.06537 0.06761 Eigenvalues --- 0.07609 0.08335 0.08857 0.09563 0.12672 Eigenvalues --- 0.15461 0.15649 0.15904 0.15982 0.15995 Eigenvalues --- 0.15999 0.16002 0.16007 0.16008 0.16020 Eigenvalues --- 0.16023 0.16074 0.16197 0.16463 0.16728 Eigenvalues --- 0.19252 0.19457 0.20517 0.22049 0.22203 Eigenvalues --- 0.22755 0.22968 0.23289 0.23494 0.24154 Eigenvalues --- 0.24455 0.24703 0.24908 0.24974 0.24993 Eigenvalues --- 0.25114 0.25288 0.26016 0.26106 0.26336 Eigenvalues --- 0.28253 0.29521 0.29909 0.29980 0.31687 Eigenvalues --- 0.33608 0.34135 0.34299 0.34491 0.34568 Eigenvalues --- 0.34633 0.34841 0.34972 0.35299 0.35394 Eigenvalues --- 0.35429 0.35483 0.35485 0.35526 0.35612 Eigenvalues --- 0.35714 0.36020 0.36545 0.37334 0.38501 Eigenvalues --- 0.38878 0.39822 0.41580 0.42161 0.42266 Eigenvalues --- 0.42986 0.43451 0.45205 0.45463 0.46467 Eigenvalues --- 0.46553 0.46772 0.46943 0.47214 0.47589 Eigenvalues --- 0.47920 0.49511 0.50004 0.50480 0.51054 Eigenvalues --- 0.52075 0.53391 0.53654 0.54946 0.58386 Eigenvalues --- 0.63774 0.67513 1.22701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-4.74309460D-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= 1.61425716D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000686 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 3.29798 -0.00000 0.00000 -0.00000 -0.00000 3.29798 R2 3.23768 -0.00000 0.00000 -0.00000 -0.00000 3.23768 R3 2.57114 -0.00000 0.00000 -0.00000 -0.00000 2.57114 R4 2.54162 0.00000 0.00000 0.00000 0.00000 2.54162 R5 2.65914 0.00000 0.00000 0.00000 0.00000 2.65914 R6 1.83839 0.00000 0.00000 0.00000 0.00000 1.83839 R7 2.56786 0.00000 0.00000 0.00000 0.00000 2.56787 R8 2.55266 -0.00000 0.00000 0.00000 0.00000 2.55266 R9 2.73057 0.00000 0.00000 0.00000 0.00000 2.73057 R10 2.50544 0.00000 0.00000 0.00000 0.00000 2.50544 R11 2.56839 -0.00000 0.00000 -0.00000 -0.00000 2.56839 R12 2.49712 -0.00000 0.00000 -0.00000 -0.00000 2.49712 R13 2.46813 0.00000 0.00000 0.00000 0.00000 2.46813 R14 2.60553 0.00000 0.00000 0.00000 0.00000 2.60553 R15 2.20866 0.00000 0.00000 0.00000 0.00000 2.20866 R16 2.04323 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04521 -0.00000 0.00000 -0.00000 -0.00000 2.04520 R18 2.92918 0.00000 0.00000 0.00000 0.00000 2.92918 R19 2.06507 -0.00000 0.00000 -0.00000 -0.00000 2.06507 R20 2.06461 0.00000 0.00000 0.00000 0.00000 2.06461 R21 2.95405 -0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.87267 0.00000 0.00000 0.00000 0.00000 2.87267 R23 2.88869 -0.00000 0.00000 -0.00000 -0.00000 2.88869 R24 2.83458 -0.00000 0.00000 -0.00000 -0.00000 2.83458 R25 2.06816 -0.00000 0.00000 -0.00000 -0.00000 2.06816 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06453 0.00000 0.00000 -0.00000 -0.00000 2.06453 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59863 0.00000 0.00000 0.00000 0.00000 2.59863 R30 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76622 0.00000 0.00000 0.00000 0.00000 2.76622 R32 2.69228 -0.00000 0.00000 -0.00000 -0.00000 2.69228 R33 2.65266 0.00000 0.00000 0.00000 0.00000 2.65266 R34 2.65124 0.00000 0.00000 0.00000 0.00000 2.65124 R35 2.61438 0.00000 0.00000 -0.00000 -0.00000 2.61438 R36 2.05200 0.00000 0.00000 0.00000 0.00000 2.05200 R37 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R38 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R39 2.65065 -0.00000 0.00000 -0.00000 -0.00000 2.65065 R40 2.61734 0.00000 0.00000 0.00000 0.00000 2.61734 R41 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 R42 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R43 2.63753 -0.00000 0.00000 -0.00000 -0.00000 2.63753 R44 2.63832 -0.00000 0.00000 -0.00000 -0.00000 2.63832 R45 2.62073 -0.00000 0.00000 -0.00000 -0.00000 2.62073 R46 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 R47 2.62103 0.00000 0.00000 0.00000 0.00000 2.62103 R48 2.62828 0.00000 0.00000 0.00000 0.00000 2.62828 R49 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R50 2.61799 -0.00000 0.00000 -0.00000 -0.00000 2.61799 R51 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 A1 1.55895 0.00000 0.00000 0.00000 0.00000 1.55895 A2 1.86166 -0.00000 0.00000 -0.00000 -0.00000 1.86166 A3 1.91421 -0.00000 0.00000 -0.00000 -0.00000 1.91421 A4 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A5 2.26357 0.00000 0.00000 0.00000 0.00000 2.26357 A6 1.77476 -0.00000 0.00000 -0.00000 -0.00000 1.77476 A7 1.77919 0.00000 0.00000 0.00000 0.00000 1.77919 A8 1.95605 0.00000 0.00000 0.00000 0.00000 1.95605 A9 2.02392 -0.00000 0.00000 0.00000 0.00000 2.02392 A10 2.11371 -0.00000 0.00000 -0.00000 -0.00000 2.11371 A11 2.14552 0.00000 0.00000 0.00000 0.00000 2.14552 A12 1.93262 0.00000 0.00000 0.00000 0.00000 1.93262 A13 2.14065 -0.00000 0.00000 -0.00000 -0.00000 2.14065 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95746 0.00000 0.00000 0.00000 0.00000 1.95746 A16 1.90353 -0.00000 0.00000 -0.00000 -0.00000 1.90353 A17 1.86020 -0.00000 0.00000 -0.00000 -0.00000 1.86020 A18 1.93026 -0.00000 0.00000 -0.00000 -0.00000 1.93026 A19 1.91651 0.00000 0.00000 0.00000 0.00000 1.91652 A20 1.89361 0.00000 0.00000 -0.00000 -0.00000 1.89361 A21 1.91680 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-4.705874D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.939809 8.026659 6.699296 2 9 0 -2.031145 10.797999 2.879478 3 9 0 2.339233 9.531543 -0.080903 4 8 0 1.112800 8.395460 4.405361 5 7 0 1.139355 11.166640 5.049076 6 7 0 2.191803 10.892259 5.863667 7 7 0 2.720426 12.545349 4.390359 8 7 0 -0.473034 7.344733 6.497174 9 7 0 3.686975 4.179644 12.063183 10 6 0 3.102577 11.749382 5.423628 11 6 0 1.479733 12.142507 4.179300 12 6 0 -0.070632 10.380660 5.126950 13 6 0 -0.040781 9.164871 4.165887 14 6 0 -1.326516 8.300509 4.374251 15 6 0 -1.317392 7.078312 3.456178 16 6 0 -1.448521 7.870898 5.806223 17 6 0 -2.169812 7.337053 8.065666 18 6 0 -0.857197 7.037962 7.785337 19 6 0 2.914967 4.669664 11.335233 20 6 0 0.108893 6.436348 8.705938 21 6 0 -0.193318 6.260272 10.065391 22 6 0 0.719796 5.682361 10.929235 23 6 0 1.971644 5.265407 10.449238 24 6 0 2.286408 5.440952 9.093667 25 6 0 1.363894 6.019252 8.237590 26 6 0 0.049699 9.655052 2.729785 27 6 0 1.163336 9.349902 1.945733 28 6 0 1.254515 9.840526 0.651797 29 6 0 0.270120 10.638351 0.087717 30 6 0 -0.845346 10.949971 0.857792 31 6 0 -0.934161 10.458124 2.149878 32 1 0 4.083091 11.803818 5.876048 33 1 0 0.795933 12.522812 3.431565 34 1 0 1.005849 7.999429 5.287476 35 1 0 -2.193026 8.923965 4.132941 36 1 0 -2.718643 7.176203 8.982334 37 1 0 -1.151391 6.589218 10.456550 38 1 0 0.477423 5.552884 11.978704 39 1 0 3.253747 5.120260 8.721610 40 1 0 1.605876 6.149299 7.188391 41 1 0 1.956463 8.738951 2.357611 42 1 0 0.379184 11.004489 -0.926504 43 1 0 -1.645887 11.570369 0.471083 44 1 0 -0.927773 11.022366 4.908536 45 1 0 -0.151394 10.034144 6.159935 46 1 0 -0.427590 6.473148 3.644145 47 1 0 -2.201491 6.458722 3.623633 48 1 0 -1.308245 7.384310 2.406796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.805934 0.000000 3 F 8.723764 5.428441 0.000000 4 O 4.671380 4.240861 4.787629 0.000000 5 N 5.405764 3.859421 5.516333 2.845085 0.000000 6 N 5.936613 5.171805 6.100098 3.086245 1.358856 7 N 7.601842 5.283315 5.405601 4.450423 2.198757 8 N 2.567266 5.238367 7.480781 2.827469 4.393604 9 N 9.353346 12.682270 13.339343 9.112723 10.222826 10 C 7.210855 5.808007 5.983424 4.030493 2.081855 11 C 6.543923 3.977877 5.070030 3.771751 1.350809 12 C 4.030604 3.011464 5.800877 2.421202 1.444956 13 C 4.014729 2.878108 4.882023 1.407157 2.485925 14 C 2.843157 2.994713 5.899285 2.441362 3.840653 15 C 3.748255 3.831201 5.648026 2.922611 5.028653 16 C 1.745217 4.180097 7.194656 2.966133 4.258202 17 C 1.713306 6.236499 9.566288 5.029274 5.892040 18 C 2.548387 6.291541 8.849455 4.141006 5.340349 19 C 8.187779 11.555099 12.421655 8.071709 9.212994 20 C 3.981242 7.586264 9.579312 4.831243 6.067137 21 C 4.689769 8.695167 10.957295 6.188773 7.142260 22 C 6.064719 9.926531 11.775479 7.076460 8.051683 23 C 6.768231 10.194762 11.367450 6.860270 8.042326 24 C 6.303351 9.271212 10.045320 5.664511 7.103376 25 C 4.991782 7.941793 9.082114 4.516126 6.059095 26 C 5.229325 2.378792 3.627284 2.350385 2.975124 27 C 6.417408 3.629542 2.350102 2.638803 3.596089 28 C 7.579889 4.083489 1.344965 4.024617 4.594334 29 C 7.799844 3.621497 2.352591 4.937886 5.064558 30 C 6.859715 2.348708 3.610351 4.790105 4.642504 31 C 5.534605 1.360590 4.068175 3.678564 3.634118 32 H 8.016594 6.882949 6.609806 4.754204 3.123373 33 H 6.696956 3.357402 4.864864 4.252495 2.138570 34 H 4.190727 4.780563 5.739755 0.972834 3.178975 35 H 2.819401 2.260394 6.218280 3.358871 4.119910 36 H 2.446314 7.129860 10.642932 6.092227 6.802812 37 H 4.402457 8.712051 11.483886 6.708648 7.445877 38 H 6.757898 10.798151 12.834725 8.114152 8.942714 39 H 7.134216 9.710681 9.888377 5.825856 7.383554 40 H 4.942362 7.307877 8.051089 3.610211 5.474305 41 H 6.582634 4.518080 2.592502 2.241212 3.715551 42 H 8.833799 4.509748 2.593530 5.981137 6.025920 43 H 7.281673 2.558388 4.510286 5.759249 5.373881 44 H 4.028569 2.320527 6.147388 3.364187 2.076918 45 H 3.477954 3.857245 6.738241 2.713301 2.045138 46 H 4.249540 4.675515 5.557434 2.578281 5.143735 47 H 3.530332 4.405918 6.616947 3.917470 5.946228 48 H 4.636828 3.521262 4.909516 3.298203 5.222874 6 7 8 9 10 6 N 0.000000 7 N 2.276573 0.000000 8 N 4.481922 6.456258 0.000000 9 N 9.258982 11.392606 7.635700 0.000000 10 C 1.325822 1.359135 5.773944 10.085938 0.000000 11 C 2.215233 1.321418 5.674899 11.420802 2.082432 12 C 2.433741 3.608108 3.355040 10.034119 3.468526 13 C 3.294049 4.370616 2.989087 10.055642 4.259380 14 C 4.616719 5.864867 2.479666 10.061625 5.710761 15 C 5.714599 6.860405 3.167267 10.369499 6.725019 16 C 4.731160 6.421470 1.306077 8.896529 5.991787 17 C 6.042514 8.034218 2.310688 7.762173 7.365263 18 C 5.276819 7.393008 1.378787 6.864361 6.592038 19 C 8.317553 10.502168 6.483931 1.168772 9.225220 20 C 5.680859 7.922387 2.458137 5.400600 6.925607 21 C 6.693175 8.955338 3.739849 4.834962 7.908175 22 C 7.414163 9.688138 4.881545 3.513993 8.532180 23 C 7.262052 9.500961 5.091057 2.593465 8.281166 24 C 6.337081 8.531233 4.240363 3.517174 7.343814 25 C 5.483351 7.696188 2.856615 4.839011 6.616328 26 C 3.992557 4.271312 4.450174 11.415875 4.578546 27 C 4.334377 4.314118 5.235841 11.638863 4.649078 28 C 5.398911 4.841674 6.586490 12.968508 5.461633 29 C 6.092531 5.305975 7.244401 14.028599 6.142406 30 C 5.855458 5.266782 6.703655 13.854243 6.088679 31 C 4.873639 4.767837 5.367013 12.611417 5.355375 32 H 2.099539 2.148022 6.405272 9.826779 1.081228 33 H 3.243805 2.150225 6.149857 12.347931 3.144378 34 H 3.179143 4.940646 2.019676 8.227357 4.298483 35 H 5.108455 6.109230 3.322942 10.953161 6.139403 36 H 6.902727 8.916133 3.353682 7.713816 8.213706 37 H 7.126548 9.341581 4.087496 5.638892 8.369818 38 H 8.297089 10.559763 5.844763 3.492012 9.394522 39 H 6.527752 8.612556 4.877017 3.498365 7.405728 40 H 4.959221 7.069700 2.495738 5.654566 6.059326 41 H 4.121231 4.382279 4.998228 10.861863 4.447104 42 H 7.028841 6.010382 8.320522 15.041674 6.949526 43 H 6.653395 5.947773 7.452876 14.745814 6.863502 44 H 3.265112 3.987147 4.031816 10.922808 4.127663 45 H 2.512908 4.205342 2.729490 9.157324 3.751336 46 H 5.596073 6.880295 2.983539 9.647281 6.592973 47 H 6.631367 7.865123 3.468403 10.540125 7.704817 48 H 6.042020 6.841128 4.174966 11.334370 6.900035 11 12 13 14 15 11 C 0.000000 12 C 2.530963 0.000000 13 C 3.343420 1.550057 0.000000 14 C 4.761721 2.543782 1.563218 0.000000 15 C 5.830342 3.905303 2.546988 1.528629 0.000000 16 C 5.428461 2.942600 2.519285 1.499997 2.483565 17 C 7.177423 4.722939 4.804369 3.907165 4.694779 18 C 6.672415 4.342734 4.276762 3.667396 4.353737 19 C 10.445605 8.948299 8.963417 8.923479 9.262502 20 C 7.411471 5.329070 5.298990 4.929402 5.477808 21 C 8.487983 6.432795 6.577546 6.151080 6.753845 22 C 9.374039 7.507683 7.645209 7.349143 7.870539 23 C 9.319261 7.659208 7.663953 7.549515 7.937712 24 C 8.349405 6.759527 6.600484 6.595694 6.888367 25 C 7.346930 5.545793 5.333553 5.231427 5.583261 26 C 3.214580 2.507466 1.520150 2.536341 3.006023 27 C 3.589927 3.564447 2.532434 3.632945 3.687218 28 C 4.218189 4.698378 3.805672 4.784354 4.702031 29 C 4.524014 5.057310 4.347330 5.137035 5.151757 30 C 4.226174 4.376071 3.844138 4.429069 4.686596 31 C 3.575274 3.100748 2.556350 3.123633 3.643682 32 H 3.125882 4.454205 5.186040 6.617584 7.573070 33 H 1.082276 2.866021 3.537667 4.818847 5.840319 34 H 4.314825 2.618175 1.926564 2.522807 3.098315 35 H 4.883679 2.759451 2.165936 1.094425 2.152017 36 H 8.084533 5.669612 5.858660 4.943329 5.701884 37 H 8.784401 6.629307 6.887661 6.320881 7.019400 38 H 10.259554 8.399662 8.622939 8.284403 8.842043 39 H 8.549366 7.186438 6.925850 7.070525 7.242517 40 H 6.707390 4.996462 4.576099 4.598479 4.830939 41 H 3.889732 3.804413 2.727683 3.877760 3.831801 42 H 5.345608 6.102114 5.430747 6.190228 6.123817 43 H 4.883412 5.057068 4.691947 5.101834 5.403451 44 H 2.753650 1.092787 2.188280 2.802313 4.220984 45 H 3.320946 1.092545 2.178095 2.752284 4.172145 46 H 6.005489 4.194613 2.768972 2.163417 1.092383 47 H 6.794526 4.709790 3.505131 2.172829 1.092503 48 H 5.792670 4.231907 2.805577 2.170400 1.093125 16 17 18 19 20 16 C 0.000000 17 C 2.431118 0.000000 18 C 2.227182 1.375136 0.000000 19 C 7.736787 6.607572 5.695596 0.000000 20 C 3.590518 2.532532 1.463822 4.231833 0.000000 21 C 4.723364 3.010795 2.498837 3.715369 1.403726 22 C 5.978005 4.391795 3.769437 2.451359 2.425850 23 C 6.328010 5.208147 4.270909 1.424694 2.807141 24 C 5.537294 4.950746 3.760907 2.452466 2.425432 25 C 4.153290 3.775346 2.485065 3.717877 1.402977 26 C 3.859059 6.226634 5.764567 10.349763 6.788075 27 C 4.890054 7.253621 6.597621 10.636520 7.436466 28 C 6.144424 8.541596 7.949912 11.984604 8.818734 29 C 6.581324 8.972152 8.572456 13.004886 9.589398 30 C 5.859306 8.170730 7.955805 12.781196 9.103667 31 C 4.508565 6.801799 6.592559 11.519236 7.761738 32 H 6.787596 7.990320 7.124971 9.058883 7.253431 33 H 5.684793 7.560597 7.195259 11.341525 8.083073 34 H 2.511881 4.271054 3.261084 7.162921 3.864406 35 H 2.112607 4.240891 4.322203 9.801208 5.692044 36 H 3.490486 1.080448 2.217407 6.599730 2.935770 37 H 4.832860 2.704212 2.724573 4.581707 2.162482 38 H 6.868913 5.050047 4.644458 2.671282 3.409885 39 H 6.178739 5.895712 4.631851 2.673730 3.409169 40 H 3.768770 4.054157 2.685664 4.593402 2.150884 41 H 4.923449 7.181459 6.345885 9.903308 7.001196 42 H 7.647843 10.040248 9.651847 14.032476 10.664188 43 H 6.495287 8.710520 8.640779 13.654702 9.861555 44 H 3.317947 5.009158 4.914920 9.819670 6.043716 45 H 2.547015 3.870416 3.480977 8.060020 4.415203 46 H 2.769582 4.830271 4.201553 8.577767 5.090277 47 H 2.706455 4.528148 4.411623 9.425903 5.582848 48 H 3.436939 5.724277 5.408522 10.243135 6.525804 21 22 23 24 25 21 C 0.000000 22 C 1.383468 0.000000 23 C 2.413329 1.404055 0.000000 24 C 2.786499 2.425255 1.402664 0.000000 25 C 2.413267 2.788065 2.414339 1.385039 0.000000 26 C 8.086700 9.135769 9.085859 7.953647 6.729195 27 C 8.792905 9.713439 9.468161 8.223998 7.121862 28 C 10.174979 11.099639 10.836783 9.575293 8.494608 29 C 10.905794 11.929063 11.795120 10.591766 9.431482 30 C 10.353661 11.473070 11.499806 10.391670 9.146264 31 C 8.990337 10.130182 10.212121 9.152065 7.876857 32 H 8.158994 8.620829 8.253672 7.353040 6.814111 33 H 9.176365 10.149513 10.163659 9.188779 8.106586 34 H 5.224092 6.105741 5.920425 4.761588 3.571060 35 H 6.803533 8.073545 8.403876 7.536943 6.159316 36 H 2.896414 4.224317 5.272736 5.298494 4.308165 37 H 1.085871 2.132408 3.392032 3.872264 3.402250 38 H 2.147337 1.084848 2.157453 3.407109 3.872888 39 H 3.871386 3.407414 2.156282 1.084902 2.148024 40 H 3.395076 3.872606 3.398261 2.143585 1.084567 41 H 8.377068 9.183943 8.805689 7.507336 6.505540 42 H 11.985704 12.999984 12.840580 11.618703 10.478686 43 H 11.061548 12.232663 12.345148 11.286348 10.009611 44 H 7.057629 8.214557 8.499917 7.681046 6.431601 45 H 5.431064 6.514845 6.756203 5.970517 4.767820 46 H 6.429044 7.417168 7.316028 6.174829 4.951280 47 H 6.750436 7.906229 8.088754 7.148312 5.847538 48 H 7.820525 8.924212 8.940264 7.836608 6.557581 26 27 28 29 30 26 C 0.000000 27 C 1.395723 0.000000 28 C 2.409153 1.386830 0.000000 29 C 2.827717 2.431082 1.386991 0.000000 30 C 2.445869 2.789021 2.383846 1.390823 0.000000 31 C 1.396137 2.381035 2.723229 2.394845 1.385383 32 H 5.548371 5.476682 6.256848 7.028644 7.085297 33 H 3.045227 3.522789 3.889996 3.874145 3.433939 34 H 3.193289 3.607746 4.994096 5.877304 5.635133 35 H 2.744658 4.028705 4.984375 5.036869 4.080140 36 H 7.273429 8.325172 9.606376 10.001669 9.151980 37 H 8.399098 9.241934 10.606252 11.221804 10.547321 38 H 10.126857 10.749341 12.136168 12.934470 12.431932 39 H 8.168980 8.256646 9.560321 10.672182 10.612621 40 H 5.881425 6.158341 7.515030 8.506198 8.314531 41 H 2.147907 1.082569 2.148489 3.406449 3.871460 42 H 3.911264 3.406214 2.147567 1.083787 2.164754 43 H 3.412504 3.872570 3.381915 2.164881 1.084114 44 H 2.751719 3.993504 4.927368 4.982240 4.052229 45 H 3.456889 4.467237 5.688028 6.116746 5.425221 46 H 3.344902 3.700183 4.808623 5.521222 5.289633 47 H 4.010404 4.743029 5.675596 6.006735 5.446129 48 H 2.665445 3.191370 3.959894 4.296294 3.915050 31 32 33 34 35 31 C 0.000000 32 H 6.392812 0.000000 33 H 2.983099 4.159069 0.000000 34 H 4.433209 4.928409 4.893819 0.000000 35 H 2.805517 7.121911 4.730486 3.524275 0.000000 36 H 7.787030 8.793601 8.470508 5.310510 5.181462 37 H 9.166047 8.693265 9.399469 5.775959 6.820856 38 H 11.075187 9.450790 11.033355 7.144042 8.947149 39 H 9.445583 7.311292 9.424606 5.013575 8.074118 40 H 7.099604 6.311293 7.442540 2.719649 5.609474 41 H 3.369632 5.127899 4.100953 3.167754 4.517110 42 H 3.389324 7.786691 4.633762 6.930847 6.045066 43 H 2.135883 7.879679 3.953997 6.555987 4.551047 44 H 2.815777 5.162897 2.721019 3.608412 2.570155 45 H 4.107681 4.598174 3.812466 2.498091 3.083741 46 H 4.285963 7.331007 6.175810 2.661732 3.059769 47 H 4.446718 8.552157 6.767173 3.927999 2.517318 48 H 3.107133 7.786800 5.646407 3.745894 2.476480 36 37 38 39 40 36 H 0.000000 37 H 2.230279 0.000000 38 H 4.672070 2.458450 0.000000 39 H 6.321734 4.957125 4.301604 0.000000 40 H 4.793143 4.298477 4.957440 2.474906 0.000000 41 H 8.257466 8.937165 10.242265 7.434941 5.492326 42 H 11.065142 12.304925 14.009783 11.660762 9.535678 43 H 9.638511 11.169868 13.158416 11.562073 9.224109 44 H 5.881838 7.105158 9.048596 8.176766 5.946755 45 H 4.767025 5.597179 7.371239 6.504108 4.386085 46 H 5.851451 6.851732 8.433908 6.415856 4.098969 47 H 5.431196 6.914368 8.820676 7.585543 5.224871 48 H 6.728316 8.090446 9.907783 8.112618 5.734197 41 42 43 44 45 41 H 0.000000 42 H 4.290208 0.000000 43 H 4.955083 2.524754 0.000000 44 H 4.476608 5.979644 4.528464 0.000000 45 H 4.536326 7.172217 6.079189 1.773513 0.000000 46 H 3.531676 6.486506 6.126518 4.748078 4.368773 47 H 4.908242 6.930197 6.031269 4.909193 4.839356 48 H 3.534939 5.202306 4.624292 4.431581 4.737719 46 47 48 46 H 0.000000 47 H 1.774078 0.000000 48 H 1.771102 1.770677 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): 0.2372763 0.0718538 0.0647782 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 3123.9163221978 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 : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-22563.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2742. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1450 578. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2742. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1274 220. Error on total polarization charges = 0.00496 SCF Done: E(RM06L) = -1795.27804796 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000158 -0.000002462 -0.000000667 2 9 -0.000000993 -0.000000625 0.000000396 3 9 0.000000256 0.000003152 0.000000645 4 8 0.000000279 0.000000840 0.000000087 5 7 -0.000001733 0.000000793 0.000000904 6 7 -0.000001447 0.000001047 0.000001352 7 7 -0.000002700 0.000002082 0.000001988 8 7 0.000000659 -0.000000872 -0.000000552 9 7 0.000001713 -0.000000160 -0.000000938 10 6 -0.000001919 0.000001513 0.000001296 11 6 -0.000001818 0.000001053 0.000001233 12 6 -0.000001156 -0.000000205 0.000000593 13 6 -0.000000201 0.000000229 0.000000173 14 6 0.000000321 -0.000000658 -0.000000322 15 6 0.000001237 -0.000000357 -0.000000745 16 6 0.000000264 -0.000001287 -0.000000494 17 6 0.000000324 -0.000002496 -0.000000860 18 6 0.000000543 -0.000001528 -0.000000631 19 6 0.000001390 -0.000000307 -0.000001016 20 6 0.000000823 -0.000001243 -0.000000764 21 6 0.000000703 -0.000001912 -0.000000842 22 6 0.000000998 -0.000001650 -0.000000939 23 6 0.000001305 -0.000000694 -0.000000827 24 6 0.000001345 -0.000000024 -0.000000672 25 6 0.000001166 -0.000000313 -0.000000692 26 6 -0.000000285 0.000000782 0.000000327 27 6 0.000000045 0.000001716 0.000000428 28 6 -0.000000088 0.000002229 0.000000618 29 6 -0.000000495 0.000001802 0.000000695 30 6 -0.000000797 0.000000817 0.000000660 31 6 -0.000000731 0.000000351 0.000000491 32 1 -0.000002120 0.000002214 0.000001741 33 1 -0.000002210 0.000000960 0.000001439 34 1 0.000000360 0.000000491 -0.000000069 35 1 -0.000000050 -0.000001136 -0.000000265 36 1 0.000000296 -0.000003131 -0.000000938 37 1 0.000000429 -0.000002643 -0.000000901 38 1 0.000000838 -0.000002132 -0.000001012 39 1 0.000001606 0.000000739 -0.000000707 40 1 0.000001216 0.000000216 -0.000000605 41 1 0.000000352 0.000002084 0.000000328 42 1 -0.000000553 0.000002211 0.000000853 43 1 -0.000001129 0.000000457 0.000000724 44 1 -0.000001501 -0.000000585 0.000000637 45 1 -0.000001058 -0.000000545 0.000000423 46 1 0.000001568 0.000000148 -0.000000821 47 1 0.000001588 -0.000000971 -0.000001104 48 1 0.000001200 0.000000010 -0.000000650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003152 RMS 0.000001172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000032 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 DE= -3.18D-12 DEPred=-4.71D-12 R= 6.76D-01 Trust test= 6.76D-01 RLast= 2.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00162 0.00235 0.00323 0.00385 0.00617 Eigenvalues --- 0.00798 0.00956 0.01250 0.01326 0.01622 Eigenvalues --- 0.01638 0.01805 0.01884 0.02044 0.02046 Eigenvalues --- 0.02123 0.02131 0.02151 0.02173 0.02174 Eigenvalues --- 0.02184 0.02208 0.02214 0.02216 0.02232 Eigenvalues --- 0.02238 0.02254 0.02262 0.02272 0.02326 Eigenvalues --- 0.02371 0.02448 0.03327 0.03383 0.03856 Eigenvalues --- 0.04453 0.04703 0.04897 0.05039 0.05423 Eigenvalues --- 0.05553 0.05649 0.05931 0.06538 0.06762 Eigenvalues --- 0.07604 0.08335 0.08855 0.09564 0.12671 Eigenvalues --- 0.15467 0.15631 0.15891 0.15974 0.15995 Eigenvalues --- 0.15999 0.16002 0.16006 0.16008 0.16021 Eigenvalues --- 0.16022 0.16077 0.16193 0.16467 0.16732 Eigenvalues --- 0.19253 0.19445 0.20526 0.22050 0.22201 Eigenvalues --- 0.22735 0.22973 0.23293 0.23489 0.24166 Eigenvalues --- 0.24467 0.24714 0.24909 0.24978 0.24995 Eigenvalues --- 0.25116 0.25293 0.26017 0.26104 0.26304 Eigenvalues --- 0.28280 0.29526 0.29907 0.29974 0.31677 Eigenvalues --- 0.33599 0.34145 0.34282 0.34492 0.34563 Eigenvalues --- 0.34628 0.34838 0.34976 0.35303 0.35394 Eigenvalues --- 0.35429 0.35483 0.35488 0.35526 0.35595 Eigenvalues --- 0.35708 0.36017 0.36505 0.37336 0.38482 Eigenvalues --- 0.38847 0.39848 0.41580 0.42105 0.42267 Eigenvalues --- 0.43013 0.43432 0.45206 0.45496 0.46507 Eigenvalues --- 0.46567 0.46776 0.46947 0.47207 0.47592 Eigenvalues --- 0.47923 0.49512 0.49985 0.50439 0.51435 Eigenvalues --- 0.52077 0.53377 0.53625 0.54904 0.58342 Eigenvalues --- 0.63585 0.67290 1.22666 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.71864605D-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= 1.62408759D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000248 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 3.29798 -0.00000 0.00000 -0.00000 -0.00000 3.29798 R2 3.23768 -0.00000 0.00000 -0.00000 -0.00000 3.23768 R3 2.57114 -0.00000 0.00000 -0.00000 -0.00000 2.57114 R4 2.54162 0.00000 0.00000 0.00000 0.00000 2.54162 R5 2.65914 0.00000 0.00000 0.00000 0.00000 2.65914 R6 1.83839 0.00000 0.00000 -0.00000 -0.00000 1.83839 R7 2.56787 0.00000 0.00000 0.00000 0.00000 2.56787 R8 2.55266 -0.00000 0.00000 -0.00000 -0.00000 2.55266 R9 2.73057 0.00000 0.00000 0.00000 0.00000 2.73057 R10 2.50544 -0.00000 0.00000 -0.00000 -0.00000 2.50544 R11 2.56839 0.00000 0.00000 0.00000 0.00000 2.56839 R12 2.49712 -0.00000 0.00000 -0.00000 -0.00000 2.49712 R13 2.46813 0.00000 0.00000 0.00000 0.00000 2.46813 R14 2.60553 0.00000 0.00000 0.00000 0.00000 2.60553 R15 2.20866 0.00000 0.00000 0.00000 0.00000 2.20866 R16 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04520 -0.00000 0.00000 -0.00000 -0.00000 2.04520 R18 2.92918 -0.00000 0.00000 -0.00000 -0.00000 2.92918 R19 2.06507 0.00000 0.00000 0.00000 0.00000 2.06507 R20 2.06461 -0.00000 0.00000 -0.00000 -0.00000 2.06461 R21 2.95405 0.00000 0.00000 0.00000 0.00000 2.95405 R22 2.87267 -0.00000 0.00000 -0.00000 -0.00000 2.87267 R23 2.88869 -0.00000 0.00000 -0.00000 -0.00000 2.88869 R24 2.83458 -0.00000 0.00000 0.00000 0.00000 2.83458 R25 2.06816 0.00000 0.00000 0.00000 0.00000 2.06816 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59863 -0.00000 0.00000 -0.00000 -0.00000 2.59863 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76622 -0.00000 0.00000 -0.00000 -0.00000 2.76622 R32 2.69228 -0.00000 0.00000 -0.00000 -0.00000 2.69228 R33 2.65266 -0.00000 0.00000 -0.00000 -0.00000 2.65266 R34 2.65124 -0.00000 0.00000 -0.00000 -0.00000 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D102 0.02625 -0.00000 0.00000 -0.00000 -0.00000 0.02625 D103 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D104 3.13020 -0.00000 0.00000 -0.00000 -0.00000 3.13020 D105 -0.02370 0.00000 0.00000 -0.00000 -0.00000 -0.02370 D106 3.10266 0.00000 0.00000 0.00000 0.00000 3.10266 D107 -3.12688 0.00000 0.00000 -0.00000 -0.00000 -3.12688 D108 -0.00052 0.00000 0.00000 0.00000 0.00000 -0.00052 D109 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D110 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D111 0.01069 0.00000 0.00000 -0.00000 -0.00000 0.01069 D112 -3.12936 -0.00000 0.00000 -0.00000 -0.00000 -3.12936 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D115 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D116 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D117 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D118 3.13995 -0.00000 0.00000 -0.00000 -0.00000 3.13995 D119 -3.13942 -0.00000 0.00000 -0.00000 -0.00000 -3.13942 D120 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D121 3.12684 0.00000 0.00000 0.00000 0.00000 3.12684 D122 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D123 -0.01266 0.00000 0.00000 0.00000 0.00000 -0.01266 D124 -3.13926 -0.00000 0.00000 -0.00000 -0.00000 -3.13926 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 0.000002 0.000004 YES Predicted change in Energy=-1.797906D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.939810 8.026657 6.699295 2 9 0 -2.031145 10.798000 2.879478 3 9 0 2.339233 9.531543 -0.080903 4 8 0 1.112799 8.395459 4.405360 5 7 0 1.139356 11.166637 5.049077 6 7 0 2.191803 10.892254 5.863668 7 7 0 2.720427 12.545347 4.390364 8 7 0 -0.473034 7.344733 6.497174 9 7 0 3.686977 4.179649 12.063183 10 6 0 3.102579 11.749376 5.423630 11 6 0 1.479735 12.142505 4.179302 12 6 0 -0.070632 10.380659 5.126950 13 6 0 -0.040782 9.164870 4.165887 14 6 0 -1.326517 8.300509 4.374251 15 6 0 -1.317394 7.078313 3.456177 16 6 0 -1.448522 7.870897 5.806222 17 6 0 -2.169813 7.337051 8.065665 18 6 0 -0.857198 7.037961 7.785336 19 6 0 2.914968 4.669668 11.335233 20 6 0 0.108894 6.436349 8.705938 21 6 0 -0.193318 6.260271 10.065390 22 6 0 0.719797 5.682362 10.929234 23 6 0 1.971645 5.265410 10.449238 24 6 0 2.286410 5.440956 9.093667 25 6 0 1.363895 6.019256 8.237590 26 6 0 0.049698 9.655052 2.729785 27 6 0 1.163335 9.349902 1.945733 28 6 0 1.254515 9.840527 0.651797 29 6 0 0.270120 10.638351 0.087717 30 6 0 -0.845346 10.949972 0.857793 31 6 0 -0.934161 10.458125 2.149878 32 1 0 4.083093 11.803810 5.876050 33 1 0 0.795936 12.522812 3.431568 34 1 0 1.005848 7.999429 5.287476 35 1 0 -2.193026 8.923966 4.132941 36 1 0 -2.718644 7.176199 8.982332 37 1 0 -1.151392 6.589216 10.456549 38 1 0 0.477423 5.552884 11.978703 39 1 0 3.253749 5.120266 8.721611 40 1 0 1.605877 6.149304 7.188391 41 1 0 1.956463 8.738950 2.357611 42 1 0 0.379184 11.004489 -0.926504 43 1 0 -1.645886 11.570370 0.471083 44 1 0 -0.927772 11.022366 4.908535 45 1 0 -0.151395 10.034143 6.159935 46 1 0 -0.427592 6.473148 3.644143 47 1 0 -2.201493 6.458723 3.623632 48 1 0 -1.308247 7.384312 2.406795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.805935 0.000000 3 F 8.723764 5.428441 0.000000 4 O 4.671380 4.240861 4.787628 0.000000 5 N 5.405765 3.859421 5.516333 2.845085 0.000000 6 N 5.936613 5.171805 6.100098 3.086244 1.358856 7 N 7.601843 5.283318 5.405604 4.450423 2.198756 8 N 2.567266 5.238366 7.480781 2.827468 4.393602 9 N 9.353345 12.682268 13.339341 9.112722 10.222821 10 C 7.210855 5.808008 5.983424 4.030491 2.081855 11 C 6.543925 3.977879 5.070030 3.771750 1.350809 12 C 4.030606 3.011464 5.800877 2.421202 1.444956 13 C 4.014729 2.878108 4.882023 1.407157 2.485925 14 C 2.843156 2.994713 5.899285 2.441362 3.840653 15 C 3.748254 3.831200 5.648026 2.922612 5.028653 16 C 1.745217 4.180097 7.194656 2.966133 4.258202 17 C 1.713306 6.236500 9.566288 5.029274 5.892040 18 C 2.548387 6.291541 8.849454 4.141005 5.340347 19 C 8.187779 11.555097 12.421653 8.071708 9.212989 20 C 3.981242 7.586264 9.579312 4.831242 6.067134 21 C 4.689769 8.695167 10.957295 6.188773 7.142258 22 C 6.064719 9.926530 11.775478 7.076459 8.051680 23 C 6.768231 10.194761 11.367449 6.860269 8.042321 24 C 6.303351 9.271210 10.045319 5.664509 7.103370 25 C 4.991782 7.941792 9.082113 4.516124 6.059090 26 C 5.229325 2.378792 3.627284 2.350385 2.975124 27 C 6.417409 3.629542 2.350102 2.638803 3.596088 28 C 7.579889 4.083489 1.344965 4.024617 4.594334 29 C 7.799844 3.621497 2.352591 4.937886 5.064559 30 C 6.859716 2.348708 3.610351 4.790105 4.642505 31 C 5.534606 1.360590 4.068175 3.678564 3.634119 32 H 8.016594 6.882951 6.609806 4.754202 3.123373 33 H 6.696958 3.357405 4.864864 4.252495 2.138570 34 H 4.190727 4.780563 5.739755 0.972834 3.178973 35 H 2.819401 2.260394 6.218280 3.358871 4.119910 36 H 2.446314 7.129861 10.642932 6.092227 6.802813 37 H 4.402457 8.712051 11.483886 6.708648 7.445876 38 H 6.757898 10.798150 12.834725 8.114151 8.942712 39 H 7.134216 9.710679 9.888375 5.825854 7.383547 40 H 4.942362 7.307875 8.051087 3.610208 5.474299 41 H 6.582634 4.518080 2.592502 2.241212 3.715551 42 H 8.833800 4.509748 2.593530 5.981137 6.025920 43 H 7.281674 2.558388 4.510286 5.759249 5.373882 44 H 4.028572 2.320527 6.147387 3.364187 2.076918 45 H 3.477954 3.857244 6.738241 2.713301 2.045138 46 H 4.249539 4.675514 5.557434 2.578281 5.143735 47 H 3.530330 4.405917 6.616948 3.917471 5.946228 48 H 4.636827 3.521261 4.909517 3.298204 5.222873 6 7 8 9 10 6 N 0.000000 7 N 2.276573 0.000000 8 N 4.481919 6.456255 0.000000 9 N 9.258974 11.392597 7.635700 0.000000 10 C 1.325822 1.359135 5.773941 10.085929 0.000000 11 C 2.215233 1.321418 5.674897 11.420796 2.082432 12 C 2.433741 3.608108 3.355039 10.034116 3.468526 13 C 3.294048 4.370617 2.989087 10.055640 4.259379 14 C 4.616718 5.864868 2.479666 10.061625 5.710760 15 C 5.714598 6.860406 3.167268 10.369500 6.725018 16 C 4.731159 6.421470 1.306078 8.896529 5.991786 17 C 6.042513 8.034217 2.310688 7.762173 7.365262 18 C 5.276816 7.393006 1.378787 6.864361 6.592035 19 C 8.317546 10.502160 6.483930 1.168772 9.225211 20 C 5.680854 7.922383 2.458137 5.400599 6.925602 21 C 6.693171 8.955335 3.739849 4.834962 7.908170 22 C 7.414158 9.688133 4.881545 3.513993 8.532174 23 C 7.262045 9.500954 5.091057 2.593465 8.281158 24 C 6.337073 8.531225 4.240363 3.517174 7.343805 25 C 5.483343 7.696181 2.856615 4.839011 6.616319 26 C 3.992557 4.271314 4.450173 11.415873 4.578546 27 C 4.334376 4.314120 5.235840 11.638861 4.649077 28 C 5.398911 4.841677 6.586490 12.968506 5.461633 29 C 6.092532 5.305979 7.244400 14.028597 6.142407 30 C 5.855459 5.266785 6.703654 13.854241 6.088681 31 C 4.873639 4.767839 5.367013 12.611415 5.355376 32 H 2.099539 2.148022 6.405268 9.826767 1.081228 33 H 3.243806 2.150225 6.149855 12.347926 3.144379 34 H 3.179139 4.940645 2.019675 8.227355 4.298480 35 H 5.108455 6.109231 3.322942 10.953160 6.139402 36 H 6.902726 8.916133 3.353682 7.713815 8.213705 37 H 7.126545 9.341578 4.087496 5.638892 8.369815 38 H 8.297085 10.559758 5.844763 3.492012 9.394517 39 H 6.527742 8.612547 4.877016 3.498364 7.405716 40 H 4.959212 7.069693 2.495738 5.654566 6.059316 41 H 4.121230 4.382281 4.998227 10.861861 4.447102 42 H 7.028842 6.010386 8.320522 15.041672 6.949527 43 H 6.653396 5.947776 7.452876 14.745812 6.863504 44 H 3.265113 3.987146 4.031816 10.922805 4.127663 45 H 2.512908 4.205341 2.729488 9.157322 3.751336 46 H 5.596072 6.880296 2.983540 9.647282 6.592971 47 H 6.631366 7.865124 3.468404 10.540127 7.704816 48 H 6.042019 6.841130 4.174967 11.334371 6.900034 11 12 13 14 15 11 C 0.000000 12 C 2.530963 0.000000 13 C 3.343421 1.550057 0.000000 14 C 4.761722 2.543782 1.563218 0.000000 15 C 5.830342 3.905303 2.546988 1.528629 0.000000 16 C 5.428461 2.942600 2.519285 1.499997 2.483565 17 C 7.177424 4.722940 4.804370 3.907165 4.694778 18 C 6.672414 4.342734 4.276762 3.667396 4.353737 19 C 10.445599 8.948296 8.963416 8.923479 9.262504 20 C 7.411468 5.329068 5.298990 4.929402 5.477810 21 C 8.487981 6.432795 6.577545 6.151079 6.753846 22 C 9.374036 7.507681 7.645208 7.349143 7.870540 23 C 9.319255 7.659205 7.663952 7.549515 7.937714 24 C 8.349399 6.759523 6.600483 6.595693 6.888369 25 C 7.346925 5.545790 5.333552 5.231427 5.583262 26 C 3.214581 2.507466 1.520150 2.536341 3.006023 27 C 3.589927 3.564446 2.532434 3.632946 3.687218 28 C 4.218189 4.698377 3.805672 4.784355 4.702031 29 C 4.524015 5.057310 4.347330 5.137035 5.151757 30 C 4.226176 4.376071 3.844138 4.429069 4.686595 31 C 3.575275 3.100748 2.556350 3.123633 3.643682 32 H 3.125882 4.454205 5.186039 6.617583 7.573069 33 H 1.082276 2.866021 3.537668 4.818848 5.840320 34 H 4.314823 2.618174 1.926564 2.522808 3.098316 35 H 4.883679 2.759451 2.165936 1.094425 2.152017 36 H 8.084534 5.669613 5.858661 4.943329 5.701883 37 H 8.784400 6.629307 6.887661 6.320881 7.019400 38 H 10.259551 8.399661 8.622939 8.284403 8.842044 39 H 8.549359 7.186434 6.925848 7.070525 7.242519 40 H 6.707384 4.996458 4.576097 4.598479 4.830941 41 H 3.889732 3.804413 2.727683 3.877760 3.831801 42 H 5.345609 6.102114 5.430747 6.190228 6.123817 43 H 4.883414 5.057068 4.691947 5.101834 5.403450 44 H 2.753649 1.092787 2.188280 2.802314 4.220984 45 H 3.320946 1.092545 2.178095 2.752284 4.172145 46 H 6.005489 4.194613 2.768972 2.163417 1.092383 47 H 6.794526 4.709789 3.505131 2.172829 1.092503 48 H 5.792671 4.231907 2.805577 2.170400 1.093125 16 17 18 19 20 16 C 0.000000 17 C 2.431118 0.000000 18 C 2.227182 1.375136 0.000000 19 C 7.736787 6.607572 5.695596 0.000000 20 C 3.590518 2.532532 1.463822 4.231833 0.000000 21 C 4.723364 3.010795 2.498837 3.715368 1.403726 22 C 5.978005 4.391795 3.769437 2.451359 2.425849 23 C 6.328010 5.208147 4.270909 1.424694 2.807141 24 C 5.537294 4.950746 3.760907 2.452466 2.425432 25 C 4.153290 3.775346 2.485065 3.717877 1.402977 26 C 3.859059 6.226635 5.764566 10.349761 6.788075 27 C 4.890054 7.253621 6.597620 10.636518 7.436465 28 C 6.144424 8.541596 7.949911 11.984602 8.818733 29 C 6.581325 8.972152 8.572456 13.004884 9.589398 30 C 5.859306 8.170730 7.955805 12.781194 9.103666 31 C 4.508566 6.801799 6.592559 11.519235 7.761737 32 H 6.787595 7.990319 7.124967 9.058873 7.253424 33 H 5.684794 7.560598 7.195258 11.341520 8.083071 34 H 2.511882 4.271054 3.261083 7.162919 3.864405 35 H 2.112607 4.240891 4.322203 9.801207 5.692044 36 H 3.490486 1.080448 2.217407 6.599730 2.935770 37 H 4.832860 2.704212 2.724573 4.581706 2.162482 38 H 6.868913 5.050047 4.644458 2.671282 3.409885 39 H 6.178739 5.895712 4.631851 2.673730 3.409169 40 H 3.768770 4.054157 2.685664 4.593401 2.150884 41 H 4.923449 7.181459 6.345884 9.903306 7.001195 42 H 7.647843 10.040249 9.651846 14.032474 10.664187 43 H 6.495288 8.710521 8.640779 13.654700 9.861555 44 H 3.317948 5.009160 4.914921 9.819668 6.043715 45 H 2.547014 3.870417 3.480976 8.060018 4.415201 46 H 2.769582 4.830271 4.201554 8.577769 5.090279 47 H 2.706455 4.528147 4.411624 9.425905 5.582850 48 H 3.436939 5.724277 5.408522 10.243137 6.525804 21 22 23 24 25 21 C 0.000000 22 C 1.383468 0.000000 23 C 2.413329 1.404055 0.000000 24 C 2.786499 2.425255 1.402664 0.000000 25 C 2.413267 2.788065 2.414339 1.385038 0.000000 26 C 8.086699 9.135769 9.085857 7.953645 6.729194 27 C 8.792904 9.713438 9.468160 8.223996 7.121860 28 C 10.174979 11.099638 10.836781 9.575291 8.494606 29 C 10.905793 11.929063 11.795118 10.591764 9.431480 30 C 10.353660 11.473069 11.499805 10.391668 9.146262 31 C 8.990337 10.130181 10.212119 9.152063 7.876856 32 H 8.158988 8.620822 8.253662 7.353029 6.814102 33 H 9.176363 10.149510 10.163654 9.188773 8.106582 34 H 5.224092 6.105740 5.920423 4.761587 3.571058 35 H 6.803532 8.073545 8.403876 7.536942 6.159316 36 H 2.896414 4.224317 5.272736 5.298494 4.308165 37 H 1.085871 2.132408 3.392032 3.872264 3.402250 38 H 2.147337 1.084848 2.157453 3.407109 3.872888 39 H 3.871386 3.407413 2.156282 1.084902 2.148024 40 H 3.395076 3.872606 3.398261 2.143585 1.084567 41 H 8.377068 9.183942 8.805688 7.507335 6.505538 42 H 11.985704 12.999983 12.840579 11.618701 10.478684 43 H 11.061548 12.232662 12.345147 11.286347 10.009610 44 H 7.057629 8.214557 8.499915 7.681044 6.431599 45 H 5.431063 6.514844 6.756200 5.970515 4.767817 46 H 6.429045 7.417169 7.316030 6.174831 4.951283 47 H 6.750437 7.906231 8.088756 7.148315 5.847540 48 H 7.820526 8.924212 8.940265 7.836610 6.557583 26 27 28 29 30 26 C 0.000000 27 C 1.395723 0.000000 28 C 2.409153 1.386830 0.000000 29 C 2.827717 2.431082 1.386991 0.000000 30 C 2.445869 2.789021 2.383846 1.390823 0.000000 31 C 1.396137 2.381035 2.723230 2.394845 1.385383 32 H 5.548371 5.476682 6.256849 7.028645 7.085299 33 H 3.045229 3.522790 3.889997 3.874147 3.433941 34 H 3.193289 3.607746 4.994096 5.877304 5.635133 35 H 2.744658 4.028706 4.984375 5.036869 4.080140 36 H 7.273430 8.325172 9.606376 10.001670 9.151980 37 H 8.399098 9.241934 10.606252 11.221803 10.547321 38 H 10.126856 10.749340 12.136167 12.934469 12.431931 39 H 8.168978 8.256644 9.560319 10.672180 10.612619 40 H 5.881423 6.158339 7.515028 8.506196 8.314529 41 H 2.147907 1.082569 2.148489 3.406449 3.871460 42 H 3.911264 3.406214 2.147567 1.083787 2.164754 43 H 3.412504 3.872570 3.381914 2.164881 1.084114 44 H 2.751718 3.993503 4.927367 4.982239 4.052228 45 H 3.456889 4.467237 5.688027 6.116745 5.425221 46 H 3.344901 3.700183 4.808623 5.521221 5.289632 47 H 4.010404 4.743030 5.675596 6.006735 5.446129 48 H 2.665445 3.191370 3.959894 4.296294 3.915050 31 32 33 34 35 31 C 0.000000 32 H 6.392813 0.000000 33 H 2.983102 4.159069 0.000000 34 H 4.433209 4.928405 4.893818 0.000000 35 H 2.805517 7.121910 4.730488 3.524275 0.000000 36 H 7.787031 8.793600 8.470509 5.310510 5.181462 37 H 9.166047 8.693262 9.399468 5.775959 6.820856 38 H 11.075186 9.450783 11.033352 7.144042 8.947148 39 H 9.445581 7.311278 9.424600 5.013573 8.074118 40 H 7.099602 6.311282 7.442535 2.719646 5.609473 41 H 3.369632 5.127898 4.100953 3.167754 4.517111 42 H 3.389324 7.786693 4.633764 6.930847 6.045067 43 H 2.135883 7.879681 3.953999 6.555987 4.551047 44 H 2.815776 5.162897 2.721018 3.608412 2.570155 45 H 4.107680 4.598174 3.812466 2.498091 3.083740 46 H 4.285963 7.331006 6.175810 2.661734 3.059769 47 H 4.446717 8.552155 6.767174 3.928000 2.517318 48 H 3.107133 7.786800 5.646408 3.745895 2.476480 36 37 38 39 40 36 H 0.000000 37 H 2.230279 0.000000 38 H 4.672070 2.458450 0.000000 39 H 6.321734 4.957125 4.301603 0.000000 40 H 4.793143 4.298477 4.957440 2.474906 0.000000 41 H 8.257466 8.937164 10.242264 7.434939 5.492323 42 H 11.065142 12.304925 14.009782 11.660759 9.535676 43 H 9.638512 11.169868 13.158415 11.562071 9.224108 44 H 5.881840 7.105159 9.048596 8.176763 5.946752 45 H 4.767026 5.597179 7.371239 6.504105 4.386081 46 H 5.851450 6.851732 8.433909 6.415858 4.098972 47 H 5.431195 6.914368 8.820677 7.585546 5.224875 48 H 6.728315 8.090446 9.907783 8.112620 5.734199 41 42 43 44 45 41 H 0.000000 42 H 4.290208 0.000000 43 H 4.955083 2.524754 0.000000 44 H 4.476607 5.979643 4.528463 0.000000 45 H 4.536326 7.172217 6.079188 1.773513 0.000000 46 H 3.531677 6.486505 6.126518 4.748078 4.368773 47 H 4.908242 6.930196 6.031269 4.909193 4.839355 48 H 3.534939 5.202306 4.624291 4.431581 4.737718 46 47 48 46 H 0.000000 47 H 1.774078 0.000000 48 H 1.771102 1.770677 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): 0.2372762 0.0718538 0.0647782 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 3123.9164760743 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 : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-22563.chk" B after Tr= 0.000002 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2217. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2363 53. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2217. Iteration 1 A^-1*A deviation from orthogonality is 3.12D-15 for 1355 727. Error on total polarization charges = 0.00496 SCF Done: E(RM06L) = -1795.27804796 A.U. after 2 cycles NFock= 2 Conv=0.80D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000140 -0.000002522 -0.000000720 2 9 -0.000000978 -0.000000622 0.000000374 3 9 0.000000271 0.000003153 0.000000637 4 8 0.000000237 0.000000839 0.000000064 5 7 -0.000001699 0.000000685 0.000000915 6 7 -0.000001498 0.000000865 0.000001070 7 7 -0.000002346 0.000001639 0.000001534 8 7 0.000000569 -0.000000848 -0.000000568 9 7 0.000001741 -0.000000172 -0.000000912 10 6 -0.000002090 0.000002055 0.000001660 11 6 -0.000002008 0.000001303 0.000001613 12 6 -0.000001148 -0.000000174 0.000000573 13 6 -0.000000214 0.000000219 0.000000149 14 6 0.000000318 -0.000000676 -0.000000324 15 6 0.000001217 -0.000000357 -0.000000764 16 6 0.000000339 -0.000001196 -0.000000510 17 6 0.000000334 -0.000002436 -0.000000791 18 6 0.000000554 -0.000001581 -0.000000666 19 6 0.000001148 -0.000000157 -0.000001242 20 6 0.000000833 -0.000001270 -0.000000755 21 6 0.000000726 -0.000001938 -0.000000775 22 6 0.000001170 -0.000001711 -0.000000991 23 6 0.000001395 -0.000000754 -0.000000749 24 6 0.000001307 -0.000000042 -0.000000492 25 6 0.000001228 -0.000000345 -0.000000660 26 6 -0.000000287 0.000000770 0.000000306 27 6 0.000000010 0.000001723 0.000000449 28 6 -0.000000085 0.000002215 0.000000625 29 6 -0.000000495 0.000001813 0.000000694 30 6 -0.000000823 0.000000821 0.000000691 31 6 -0.000000711 0.000000325 0.000000489 32 1 -0.000002127 0.000002210 0.000001718 33 1 -0.000002187 0.000000963 0.000001477 34 1 0.000000360 0.000000485 -0.000000068 35 1 -0.000000027 -0.000001148 -0.000000258 36 1 0.000000291 -0.000003128 -0.000000926 37 1 0.000000414 -0.000002634 -0.000000906 38 1 0.000000824 -0.000002115 -0.000001057 39 1 0.000001562 0.000000756 -0.000000715 40 1 0.000001210 0.000000216 -0.000000617 41 1 0.000000351 0.000002088 0.000000320 42 1 -0.000000552 0.000002212 0.000000846 43 1 -0.000001127 0.000000457 0.000000721 44 1 -0.000001465 -0.000000618 0.000000660 45 1 -0.000001056 -0.000000536 0.000000451 46 1 0.000001578 0.000000140 -0.000000823 47 1 0.000001597 -0.000000972 -0.000001110 48 1 0.000001201 0.000000001 -0.000000639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003153 RMS 0.000001172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000466 RMS 0.000000045 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 36 DE= -3.27D-11 DEPred=-1.80D-12 R= 1.82D+01 Trust test= 1.82D+01 RLast= 1.10D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00162 0.00241 0.00320 0.00381 0.00613 Eigenvalues --- 0.00798 0.00956 0.01250 0.01328 0.01622 Eigenvalues --- 0.01640 0.01805 0.01884 0.02044 0.02046 Eigenvalues --- 0.02123 0.02131 0.02151 0.02173 0.02174 Eigenvalues --- 0.02184 0.02208 0.02214 0.02216 0.02232 Eigenvalues --- 0.02238 0.02254 0.02262 0.02272 0.02327 Eigenvalues --- 0.02371 0.02447 0.03326 0.03384 0.03854 Eigenvalues --- 0.04462 0.04707 0.04906 0.05040 0.05423 Eigenvalues --- 0.05553 0.05649 0.05929 0.06537 0.06762 Eigenvalues --- 0.07604 0.08335 0.08855 0.09564 0.12672 Eigenvalues --- 0.15469 0.15626 0.15885 0.15969 0.15995 Eigenvalues --- 0.15999 0.16003 0.16006 0.16008 0.16022 Eigenvalues --- 0.16023 0.16078 0.16199 0.16469 0.16726 Eigenvalues --- 0.19258 0.19465 0.20524 0.22050 0.22197 Eigenvalues --- 0.22727 0.22981 0.23292 0.23494 0.24159 Eigenvalues --- 0.24474 0.24701 0.24901 0.24978 0.24996 Eigenvalues --- 0.25115 0.25285 0.26012 0.26101 0.26306 Eigenvalues --- 0.28266 0.29527 0.29910 0.29972 0.31634 Eigenvalues --- 0.33592 0.34116 0.34281 0.34491 0.34558 Eigenvalues --- 0.34627 0.34837 0.34975 0.35306 0.35394 Eigenvalues --- 0.35439 0.35484 0.35487 0.35526 0.35570 Eigenvalues --- 0.35713 0.36018 0.36484 0.37353 0.38493 Eigenvalues --- 0.38859 0.39873 0.41566 0.41990 0.42267 Eigenvalues --- 0.43059 0.43413 0.45208 0.45527 0.46541 Eigenvalues --- 0.46592 0.46813 0.46953 0.47220 0.47599 Eigenvalues --- 0.47919 0.49516 0.49963 0.50359 0.51636 Eigenvalues --- 0.52085 0.53369 0.53593 0.54880 0.58320 Eigenvalues --- 0.63477 0.67240 1.22626 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-1.79303917D-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= 1.61942207D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000367 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 3.29798 -0.00000 0.00000 -0.00000 -0.00000 3.29798 R2 3.23768 0.00000 0.00000 0.00000 0.00000 3.23768 R3 2.57114 -0.00000 0.00000 -0.00000 -0.00000 2.57114 R4 2.54162 0.00000 0.00000 0.00000 0.00000 2.54162 R5 2.65914 -0.00000 0.00000 -0.00000 -0.00000 2.65914 R6 1.83839 0.00000 0.00000 0.00000 0.00000 1.83839 R7 2.56787 0.00000 0.00000 0.00000 0.00000 2.56787 R8 2.55266 -0.00000 0.00000 -0.00000 -0.00000 2.55266 R9 2.73057 0.00000 0.00000 0.00000 0.00000 2.73057 R10 2.50544 0.00000 0.00000 0.00000 0.00000 2.50544 R11 2.56839 -0.00000 0.00000 -0.00000 -0.00000 2.56839 R12 2.49712 -0.00000 0.00000 -0.00000 -0.00000 2.49712 R13 2.46813 0.00000 0.00000 0.00000 0.00000 2.46813 R14 2.60553 0.00000 0.00000 0.00000 0.00000 2.60553 R15 2.20866 0.00000 0.00000 0.00000 0.00000 2.20866 R16 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04520 -0.00000 0.00000 -0.00000 -0.00000 2.04520 R18 2.92918 0.00000 0.00000 0.00000 0.00000 2.92918 R19 2.06507 -0.00000 0.00000 -0.00000 -0.00000 2.06507 R20 2.06461 0.00000 0.00000 0.00000 0.00000 2.06461 R21 2.95405 0.00000 0.00000 0.00000 0.00000 2.95405 R22 2.87267 -0.00000 0.00000 -0.00000 -0.00000 2.87267 R23 2.88869 0.00000 0.00000 0.00000 0.00000 2.88869 R24 2.83458 -0.00000 0.00000 -0.00000 -0.00000 2.83458 R25 2.06816 -0.00000 0.00000 -0.00000 -0.00000 2.06816 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59863 0.00000 0.00000 0.00000 0.00000 2.59863 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76622 0.00000 0.00000 0.00000 0.00000 2.76622 R32 2.69228 -0.00000 0.00000 -0.00000 -0.00000 2.69228 R33 2.65266 -0.00000 0.00000 -0.00000 -0.00000 2.65266 R34 2.65124 -0.00000 0.00000 -0.00000 -0.00000 2.65124 R35 2.61438 -0.00000 0.00000 -0.00000 -0.00000 2.61438 R36 2.05200 0.00000 0.00000 0.00000 0.00000 2.05200 R37 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R38 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R39 2.65065 -0.00000 0.00000 -0.00000 -0.00000 2.65065 R40 2.61734 -0.00000 0.00000 -0.00000 -0.00000 2.61734 R41 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 R42 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R43 2.63753 -0.00000 0.00000 -0.00000 -0.00000 2.63753 R44 2.63832 -0.00000 0.00000 -0.00000 -0.00000 2.63832 R45 2.62073 0.00000 0.00000 -0.00000 -0.00000 2.62073 R46 2.04576 -0.00000 0.00000 -0.00000 -0.00000 2.04576 R47 2.62103 0.00000 0.00000 0.00000 0.00000 2.62103 R48 2.62828 0.00000 0.00000 0.00000 0.00000 2.62828 R49 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R50 2.61799 -0.00000 0.00000 -0.00000 -0.00000 2.61799 R51 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 A1 1.55895 0.00000 0.00000 0.00000 0.00000 1.55895 A2 1.86166 0.00000 0.00000 0.00000 0.00000 1.86166 A3 1.91421 -0.00000 0.00000 -0.00000 -0.00000 1.91421 A4 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A5 2.26357 0.00000 0.00000 0.00000 0.00000 2.26357 A6 1.77476 -0.00000 0.00000 -0.00000 -0.00000 1.77476 A7 1.77919 -0.00000 0.00000 -0.00000 -0.00000 1.77919 A8 1.95605 0.00000 0.00000 -0.00000 -0.00000 1.95605 A9 2.02392 -0.00000 0.00000 0.00000 0.00000 2.02392 A10 2.11371 -0.00000 0.00000 -0.00000 -0.00000 2.11371 A11 2.14552 0.00000 0.00000 0.00000 0.00000 2.14552 A12 1.93262 0.00000 0.00000 0.00000 0.00000 1.93262 A13 2.14065 -0.00000 0.00000 -0.00000 -0.00000 2.14065 A14 2.20986 -0.00000 0.00000 -0.00000 -0.00000 2.20986 A15 1.95746 0.00000 0.00000 0.00000 0.00000 1.95746 A16 1.90353 -0.00000 0.00000 -0.00000 -0.00000 1.90353 A17 1.86020 -0.00000 0.00000 -0.00000 -0.00000 1.86020 A18 1.93026 -0.00000 0.00000 -0.00000 -0.00000 1.93026 A19 1.91652 0.00000 0.00000 0.00000 0.00000 1.91652 A20 1.89361 0.00000 0.00000 -0.00000 -0.00000 1.89361 A21 1.91680 0.00000 0.00000 -0.00000 -0.00000 1.91680 A22 1.92757 -0.00000 0.00000 -0.00000 -0.00000 1.92757 A23 1.86324 -0.00000 0.00000 0.00000 0.00000 1.86324 A24 1.91263 0.00000 0.00000 0.00000 0.00000 1.91263 A25 1.91130 -0.00000 0.00000 0.00000 0.00000 1.91130 A26 1.93176 -0.00000 0.00000 -0.00000 -0.00000 1.93176 A27 1.93599 -0.00000 0.00000 0.00000 0.00000 1.93599 A28 1.93105 0.00000 0.00000 -0.00000 -0.00000 1.93105 A29 1.88266 -0.00000 0.00000 -0.00000 -0.00000 1.88266 A30 1.92286 -0.00000 0.00000 0.00000 0.00000 1.92286 A31 1.90474 0.00000 0.00000 0.00000 0.00000 1.90474 A32 1.88520 -0.00000 0.00000 -0.00000 -0.00000 1.88520 A33 1.92245 0.00000 0.00000 0.00000 0.00000 1.92245 A34 1.93537 0.00000 0.00000 0.00000 0.00000 1.93537 A35 1.93135 0.00000 0.00000 -0.00000 -0.00000 1.93135 A36 1.89506 -0.00000 0.00000 -0.00000 -0.00000 1.89506 A37 1.88962 -0.00000 0.00000 -0.00000 -0.00000 1.88962 A38 1.88880 -0.00000 0.00000 -0.00000 -0.00000 1.88880 A39 1.98608 -0.00000 0.00000 0.00000 0.00000 1.98608 A40 2.13230 -0.00000 0.00000 0.00000 0.00000 2.13230 A41 2.16478 0.00000 0.00000 -0.00000 -0.00000 2.16478 A42 1.93259 -0.00000 0.00000 -0.00000 -0.00000 1.93259 A43 2.10394 0.00000 0.00000 0.00000 0.00000 2.10394 A44 2.24650 -0.00000 0.00000 0.00000 0.00000 2.24650 A45 1.99108 -0.00000 0.00000 -0.00000 -0.00000 1.99108 A46 2.08877 0.00000 0.00000 0.00000 0.00000 2.08877 A47 2.20329 -0.00000 0.00000 -0.00000 -0.00000 2.20329 A48 2.11593 -0.00000 0.00000 -0.00000 -0.00000 2.11593 A49 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A50 2.06984 -0.00000 0.00000 -0.00000 -0.00000 2.06984 A51 2.11182 -0.00000 0.00000 -0.00000 -0.00000 2.11182 A52 2.09534 -0.00000 0.00000 -0.00000 -0.00000 2.09534 A53 2.07597 0.00000 0.00000 0.00000 0.00000 2.07597 A54 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A55 2.10185 -0.00000 0.00000 -0.00000 -0.00000 2.10185 A56 2.08802 0.00000 0.00000 0.00000 0.00000 2.08802 A57 2.09662 -0.00000 0.00000 -0.00000 -0.00000 2.09662 A58 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A59 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A60 2.09454 0.00000 0.00000 0.00000 0.00000 2.09454 A61 2.08808 0.00000 0.00000 0.00000 0.00000 2.08808 A62 2.10057 -0.00000 0.00000 -0.00000 -0.00000 2.10057 A63 2.11017 -0.00000 0.00000 -0.00000 -0.00000 2.11017 A64 2.07930 -0.00000 0.00000 -0.00000 -0.00000 2.07930 A65 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A66 2.10329 -0.00000 0.00000 0.00000 0.00000 2.10329 A67 2.13641 -0.00000 0.00000 -0.00000 -0.00000 2.13641 A68 2.04284 0.00000 0.00000 0.00000 0.00000 2.04284 A69 2.09352 -0.00000 0.00000 0.00000 0.00000 2.09352 A70 2.08774 0.00000 0.00000 0.00000 0.00000 2.08774 A71 2.10188 -0.00000 0.00000 -0.00000 -0.00000 2.10188 A72 2.07149 0.00000 0.00000 0.00000 0.00000 2.07149 A73 2.07487 -0.00000 0.00000 -0.00000 -0.00000 2.07487 A74 2.13683 -0.00000 0.00000 -0.00000 -0.00000 2.13683 A75 2.06340 -0.00000 0.00000 -0.00000 -0.00000 2.06340 A76 2.09843 0.00000 0.00000 -0.00000 -0.00000 2.09843 A77 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A78 2.08090 0.00000 0.00000 0.00000 0.00000 2.08090 A79 2.12110 -0.00000 0.00000 -0.00000 -0.00000 2.12110 A80 2.08118 0.00000 0.00000 0.00000 0.00000 2.08118 A81 2.08188 -0.00000 0.00000 -0.00000 -0.00000 2.08188 A82 2.05232 -0.00000 0.00000 -0.00000 -0.00000 2.05232 A83 2.14889 0.00000 0.00000 0.00000 0.00000 2.14889 A84 3.13996 -0.00000 0.00000 -0.00000 -0.00000 3.13996 A85 3.14334 -0.00000 0.00000 -0.00000 -0.00000 3.14334 D1 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00059 D2 3.13396 0.00000 0.00000 -0.00000 -0.00000 3.13396 D3 0.00467 -0.00000 0.00000 -0.00000 -0.00000 0.00467 D4 -3.11987 -0.00000 0.00000 -0.00000 -0.00000 -3.11987 D5 1.18123 0.00000 0.00000 0.00000 0.00000 1.18123 D6 -0.93017 -0.00000 0.00000 0.00000 0.00000 -0.93017 D7 -3.03132 -0.00000 0.00000 0.00000 0.00000 -3.03132 D8 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D9 3.06934 0.00000 0.00000 0.00000 0.00000 3.06934 D10 -0.01253 0.00000 0.00000 0.00000 0.00000 -0.01253 D11 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D12 -3.06186 0.00000 0.00000 0.00000 0.00000 -3.06185 D13 0.08983 -0.00000 0.00000 -0.00000 -0.00000 0.08983 D14 -1.58008 -0.00000 0.00000 -0.00000 -0.00000 -1.58008 D15 2.55883 -0.00000 0.00000 -0.00000 -0.00000 2.55883 D16 0.51778 0.00000 0.00000 -0.00000 -0.00000 0.51778 D17 1.46073 -0.00000 0.00000 0.00000 0.00000 1.46073 D18 -0.68355 -0.00000 0.00000 0.00000 0.00000 -0.68355 D19 -2.72459 0.00000 0.00000 0.00000 0.00000 -2.72459 D20 -0.00485 -0.00000 0.00000 -0.00000 -0.00000 -0.00485 D21 3.12900 0.00000 0.00000 0.00000 0.00000 3.12900 D22 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00226 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00874 -0.00000 0.00000 -0.00000 -0.00000 0.00873 D25 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D26 -0.00369 -0.00000 0.00000 -0.00000 -0.00000 -0.00369 D27 -3.13809 0.00000 0.00000 0.00000 0.00000 -3.13809 D28 0.00748 -0.00000 0.00000 -0.00000 -0.00000 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1.30834 -0.00000 0.00000 -0.00000 -0.00000 1.30833 D67 0.25357 0.00000 0.00000 -0.00000 -0.00000 0.25356 D68 -2.89579 -0.00000 0.00000 -0.00000 -0.00000 -2.89580 D69 -0.00782 0.00000 0.00000 0.00000 0.00000 -0.00782 D70 -3.13929 0.00000 0.00000 0.00000 0.00000 -3.13929 D71 3.11496 0.00000 0.00000 0.00000 0.00000 3.11496 D72 -0.01651 -0.00000 0.00000 -0.00000 -0.00000 -0.01651 D73 3.00488 -0.00000 0.00000 -0.00000 -0.00000 3.00488 D74 -0.13937 -0.00000 0.00000 -0.00000 -0.00000 -0.13937 D75 -0.14734 0.00000 0.00000 -0.00000 -0.00000 -0.14734 D76 2.99159 -0.00000 0.00000 -0.00000 -0.00000 2.99159 D77 3.13344 -0.00000 0.00000 -0.00000 -0.00000 3.13344 D78 -0.01994 -0.00000 0.00000 -0.00000 -0.00000 -0.01994 D79 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D80 3.12427 -0.00000 0.00000 -0.00000 -0.00000 3.12427 D81 -3.13484 0.00000 0.00000 0.00000 0.00000 -3.13484 D82 0.00047 0.00000 0.00000 -0.00000 -0.00000 0.00047 D83 0.00416 -0.00000 0.00000 -0.00000 -0.00000 0.00416 D84 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D85 0.00279 -0.00000 0.00000 -0.00000 -0.00000 0.00279 D86 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D87 -3.12714 0.00000 0.00000 0.00000 0.00000 -3.12714 D88 0.00912 0.00000 0.00000 -0.00000 -0.00000 0.00912 D89 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D90 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D91 0.00540 -0.00000 0.00000 -0.00000 -0.00000 0.00540 D92 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D93 3.14013 0.00000 0.00000 0.00000 0.00000 3.14013 D94 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D95 -0.00275 -0.00000 0.00000 0.00000 0.00000 -0.00275 D96 3.14041 -0.00000 0.00000 0.00000 0.00000 3.14041 D97 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D98 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D99 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D100 0.00469 0.00000 0.00000 0.00000 0.00000 0.00469 D101 -3.10389 0.00000 0.00000 0.00000 0.00000 -3.10389 D102 0.02625 0.00000 0.00000 0.00000 0.00000 0.02625 D103 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D104 3.13020 -0.00000 0.00000 -0.00000 -0.00000 3.13020 D105 -0.02370 0.00000 0.00000 0.00000 0.00000 -0.02370 D106 3.10266 -0.00000 0.00000 -0.00000 -0.00000 3.10266 D107 -3.12688 0.00000 0.00000 0.00000 0.00000 -3.12688 D108 -0.00052 -0.00000 0.00000 -0.00000 -0.00000 -0.00052 D109 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D110 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D111 0.01069 -0.00000 0.00000 -0.00000 -0.00000 0.01069 D112 -3.12936 0.00000 0.00000 0.00000 0.00000 -3.12936 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D115 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D116 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D117 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D118 3.13995 -0.00000 0.00000 -0.00000 -0.00000 3.13995 D119 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D120 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D121 3.12684 -0.00000 0.00000 -0.00000 -0.00000 3.12684 D122 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D123 -0.01266 -0.00000 0.00000 -0.00000 -0.00000 -0.01266 D124 -3.13926 0.00000 0.00000 0.00000 0.00000 -3.13926 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.578915D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.939808 8.026660 6.699296 2 9 0 -2.031144 10.797999 2.879479 3 9 0 2.339233 9.531543 -0.080903 4 8 0 1.112801 8.395459 4.405361 5 7 0 1.139356 11.166640 5.049075 6 7 0 2.191805 10.892260 5.863664 7 7 0 2.720423 12.545353 4.390357 8 7 0 -0.473033 7.344733 6.497175 9 7 0 3.686973 4.179642 12.063183 10 6 0 3.102578 11.749385 5.423624 11 6 0 1.479731 12.142509 4.179299 12 6 0 -0.070631 10.380660 5.126950 13 6 0 -0.040780 9.164870 4.165888 14 6 0 -1.326516 8.300509 4.374252 15 6 0 -1.317392 7.078312 3.456179 16 6 0 -1.448520 7.870898 5.806223 17 6 0 -2.169812 7.337053 8.065666 18 6 0 -0.857197 7.037962 7.785337 19 6 0 2.914965 4.669663 11.335233 20 6 0 0.108893 6.436348 8.705939 21 6 0 -0.193318 6.260271 10.065391 22 6 0 0.719796 5.682360 10.929235 23 6 0 1.971643 5.265405 10.449239 24 6 0 2.286408 5.440951 9.093668 25 6 0 1.363894 6.019252 8.237591 26 6 0 0.049699 9.655052 2.729785 27 6 0 1.163336 9.349901 1.945733 28 6 0 1.254516 9.840526 0.651797 29 6 0 0.270120 10.638351 0.087717 30 6 0 -0.845346 10.949971 0.857793 31 6 0 -0.934160 10.458124 2.149879 32 1 0 4.083092 11.803821 5.876042 33 1 0 0.795929 12.522813 3.431566 34 1 0 1.005850 7.999429 5.287476 35 1 0 -2.193025 8.923965 4.132942 36 1 0 -2.718643 7.176203 8.982334 37 1 0 -1.151391 6.589218 10.456550 38 1 0 0.477422 5.552883 11.978704 39 1 0 3.253746 5.120258 8.721611 40 1 0 1.605876 6.149299 7.188392 41 1 0 1.956464 8.738950 2.357611 42 1 0 0.379184 11.004489 -0.926503 43 1 0 -1.645886 11.570369 0.471084 44 1 0 -0.927773 11.022365 4.908537 45 1 0 -0.151391 10.034143 6.159935 46 1 0 -0.427590 6.473148 3.644145 47 1 0 -2.201491 6.458722 3.623634 48 1 0 -1.308245 7.384310 2.406796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.805934 0.000000 3 F 8.723764 5.428441 0.000000 4 O 4.671380 4.240861 4.787629 0.000000 5 N 5.405764 3.859419 5.516332 2.845086 0.000000 6 N 5.936615 5.171803 6.100095 3.086245 1.358856 7 N 7.601842 5.283312 5.405601 4.450426 2.198757 8 N 2.567266 5.238366 7.480782 2.827469 4.393605 9 N 9.353345 12.682269 13.339343 9.112723 10.222828 10 C 7.210856 5.808004 5.983422 4.030495 2.081855 11 C 6.543923 3.977874 5.070030 3.771753 1.350809 12 C 4.030604 3.011464 5.800877 2.421202 1.444956 13 C 4.014729 2.878108 4.882023 1.407157 2.485925 14 C 2.843156 2.994713 5.899285 2.441362 3.840653 15 C 3.748254 3.831201 5.648026 2.922612 5.028653 16 C 1.745217 4.180096 7.194656 2.966133 4.258203 17 C 1.713306 6.236499 9.566288 5.029275 5.892041 18 C 2.548387 6.291541 8.849455 4.141006 5.340351 19 C 8.187778 11.555098 12.421655 8.071709 9.212996 20 C 3.981242 7.586264 9.579313 4.831244 6.067139 21 C 4.689769 8.695167 10.957296 6.188774 7.142262 22 C 6.064719 9.926530 11.775480 7.076460 8.051686 23 C 6.768231 10.194762 11.367451 6.860270 8.042329 24 C 6.303351 9.271212 10.045322 5.664512 7.103378 25 C 4.991782 7.941793 9.082115 4.516126 6.059098 26 C 5.229324 2.378791 3.627284 2.350385 2.975123 27 C 6.417408 3.629542 2.350102 2.638803 3.596088 28 C 7.579889 4.083489 1.344965 4.024617 4.594333 29 C 7.799843 3.621497 2.352591 4.937886 5.064556 30 C 6.859714 2.348708 3.610351 4.790105 4.642502 31 C 5.534604 1.360590 4.068175 3.678564 3.634116 32 H 8.016597 6.882947 6.609802 4.754205 3.123373 33 H 6.696954 3.357399 4.864866 4.252497 2.138570 34 H 4.190727 4.780563 5.739755 0.972834 3.178976 35 H 2.819400 2.260394 6.218280 3.358871 4.119909 36 H 2.446314 7.129860 10.642932 6.092227 6.802813 37 H 4.402457 8.712050 11.483887 6.708649 7.445879 38 H 6.757897 10.798150 12.834726 8.114152 8.942717 39 H 7.134216 9.710680 9.888378 5.825857 7.383556 40 H 4.942362 7.307877 8.051090 3.610211 5.474307 41 H 6.582634 4.518080 2.592502 2.241212 3.715551 42 H 8.833799 4.509748 2.593530 5.981137 6.025918 43 H 7.281672 2.558388 4.510286 5.759249 5.373879 44 H 4.028567 2.320527 6.147389 3.364187 2.076917 45 H 3.477955 3.857245 6.738240 2.713300 2.045138 46 H 4.249540 4.675515 5.557434 2.578281 5.143736 47 H 3.530332 4.405918 6.616948 3.917470 5.946228 48 H 4.636828 3.521262 4.909516 3.298203 5.222873 6 7 8 9 10 6 N 0.000000 7 N 2.276573 0.000000 8 N 4.481925 6.456260 0.000000 9 N 9.258985 11.392611 7.635699 0.000000 10 C 1.325822 1.359135 5.773947 10.085944 0.000000 11 C 2.215233 1.321418 5.674900 11.420805 2.082432 12 C 2.433741 3.608108 3.355040 10.034118 3.468526 13 C 3.294049 4.370617 2.989087 10.055642 4.259380 14 C 4.616720 5.864868 2.479666 10.061624 5.710762 15 C 5.714599 6.860406 3.167267 10.369498 6.725020 16 C 4.731162 6.421471 1.306078 8.896528 5.991789 17 C 6.042517 8.034219 2.310689 7.762172 7.365266 18 C 5.276823 7.393011 1.378787 6.864360 6.592042 19 C 8.317557 10.502173 6.483930 1.168772 9.225226 20 C 5.680863 7.922391 2.458137 5.400599 6.925612 21 C 6.693179 8.955342 3.739849 4.834961 7.908180 22 C 7.414167 9.688142 4.881545 3.513992 8.532186 23 C 7.262056 9.500966 5.091057 2.593464 8.281172 24 C 6.337085 8.531238 4.240363 3.517173 7.343820 25 C 5.483355 7.696192 2.856615 4.839010 6.616333 26 C 3.992555 4.271312 4.450174 11.415875 4.578544 27 C 4.334374 4.314118 5.235841 11.638863 4.649076 28 C 5.398908 4.841674 6.586490 12.968508 5.461631 29 C 6.092528 5.305973 7.244401 14.028599 6.142403 30 C 5.855455 5.266779 6.703654 13.854243 6.088676 31 C 4.873636 4.767834 5.367013 12.611416 5.355373 32 H 2.099539 2.148022 6.405276 9.826786 1.081228 33 H 3.243805 2.150224 6.149857 12.347933 3.144378 34 H 3.179144 4.940649 2.019676 8.227357 4.298485 35 H 5.108456 6.109229 3.322942 10.953160 6.139403 36 H 6.902730 8.916135 3.353682 7.713814 8.213709 37 H 7.126552 9.341584 4.087496 5.638891 8.369822 38 H 8.297094 10.559767 5.844763 3.492011 9.394527 39 H 6.527755 8.612562 4.877016 3.498364 7.405733 40 H 4.959224 7.069705 2.495738 5.654565 6.059331 41 H 4.121229 4.382281 4.998228 10.861864 4.447103 42 H 7.028838 6.010380 8.320522 15.041674 6.949522 43 H 6.653392 5.947769 7.452876 14.745813 6.863499 44 H 3.265113 3.987146 4.031815 10.922806 4.127663 45 H 2.512909 4.205341 2.729490 9.157323 3.751336 46 H 5.596074 6.880297 2.983539 9.647280 6.592974 47 H 6.631368 7.865124 3.468403 10.540124 7.704818 48 H 6.042019 6.841128 4.174966 11.334369 6.900035 11 12 13 14 15 11 C 0.000000 12 C 2.530963 0.000000 13 C 3.343421 1.550057 0.000000 14 C 4.761721 2.543782 1.563218 0.000000 15 C 5.830342 3.905303 2.546988 1.528629 0.000000 16 C 5.428462 2.942600 2.519285 1.499997 2.483565 17 C 7.177424 4.722939 4.804369 3.907165 4.694779 18 C 6.672417 4.342734 4.276762 3.667396 4.353737 19 C 10.445608 8.948298 8.963417 8.923478 9.262502 20 C 7.411473 5.329070 5.298991 4.929402 5.477808 21 C 8.487986 6.432795 6.577546 6.151079 6.753845 22 C 9.374042 7.507683 7.645209 7.349143 7.870539 23 C 9.319264 7.659208 7.663953 7.549515 7.937712 24 C 8.349409 6.759527 6.600485 6.595694 6.888367 25 C 7.346933 5.545794 5.333554 5.231427 5.583261 26 C 3.214580 2.507466 1.520150 2.536341 3.006023 27 C 3.589927 3.564447 2.532434 3.632945 3.687218 28 C 4.218189 4.698378 3.805672 4.784354 4.702031 29 C 4.524013 5.057310 4.347330 5.137035 5.151757 30 C 4.226172 4.376071 3.844138 4.429069 4.686596 31 C 3.575272 3.100748 2.556350 3.123633 3.643682 32 H 3.125882 4.454205 5.186041 6.617585 7.573071 33 H 1.082276 2.866021 3.537668 4.818847 5.840319 34 H 4.314827 2.618175 1.926564 2.522807 3.098315 35 H 4.883678 2.759451 2.165936 1.094425 2.152017 36 H 8.084533 5.669612 5.858660 4.943329 5.701884 37 H 8.784403 6.629307 6.887661 6.320881 7.019399 38 H 10.259557 8.399662 8.622939 8.284403 8.842043 39 H 8.549370 7.186438 6.925851 7.070525 7.242517 40 H 6.707393 4.996462 4.576099 4.598479 4.830939 41 H 3.889734 3.804413 2.727683 3.877760 3.831801 42 H 5.345607 6.102114 5.430747 6.190228 6.123817 43 H 4.883409 5.057068 4.691947 5.101834 5.403451 44 H 2.753649 1.092787 2.188280 2.802313 4.220983 45 H 3.320946 1.092545 2.178095 2.752285 4.172145 46 H 6.005490 4.194613 2.768972 2.163417 1.092383 47 H 6.794526 4.709790 3.505131 2.172829 1.092503 48 H 5.792670 4.231907 2.805577 2.170400 1.093125 16 17 18 19 20 16 C 0.000000 17 C 2.431118 0.000000 18 C 2.227182 1.375136 0.000000 19 C 7.736786 6.607571 5.695595 0.000000 20 C 3.590518 2.532532 1.463822 4.231832 0.000000 21 C 4.723364 3.010795 2.498837 3.715368 1.403726 22 C 5.978005 4.391795 3.769437 2.451358 2.425849 23 C 6.328010 5.208147 4.270909 1.424693 2.807141 24 C 5.537294 4.950746 3.760907 2.452465 2.425431 25 C 4.153290 3.775346 2.485065 3.717876 1.402977 26 C 3.859059 6.226634 5.764567 10.349763 6.788076 27 C 4.890054 7.253621 6.597621 10.636520 7.436466 28 C 6.144424 8.541596 7.949912 11.984604 8.818735 29 C 6.581324 8.972152 8.572456 13.004886 9.589399 30 C 5.859306 8.170730 7.955805 12.781196 9.103667 31 C 4.508565 6.801799 6.592559 11.519236 7.761738 32 H 6.787599 7.990324 7.124976 9.058891 7.253437 33 H 5.684792 7.560596 7.195259 11.341527 8.083074 34 H 2.511882 4.271054 3.261084 7.162920 3.864406 35 H 2.112607 4.240891 4.322203 9.801207 5.692044 36 H 3.490486 1.080448 2.217407 6.599729 2.935770 37 H 4.832860 2.704212 2.724573 4.581706 2.162482 38 H 6.868913 5.050047 4.644458 2.671282 3.409885 39 H 6.178739 5.895712 4.631851 2.673730 3.409169 40 H 3.768770 4.054157 2.685664 4.593401 2.150884 41 H 4.923449 7.181459 6.345885 9.903309 7.001197 42 H 7.647843 10.040248 9.651847 14.032476 10.664188 43 H 6.495287 8.710520 8.640779 13.654701 9.861555 44 H 3.317945 5.009156 4.914919 9.819668 6.043715 45 H 2.547015 3.870417 3.480977 8.060019 4.415203 46 H 2.769582 4.830271 4.201553 8.577766 5.090277 47 H 2.706455 4.528148 4.411623 9.425902 5.582849 48 H 3.436939 5.724277 5.408522 10.243135 6.525803 21 22 23 24 25 21 C 0.000000 22 C 1.383468 0.000000 23 C 2.413328 1.404055 0.000000 24 C 2.786498 2.425254 1.402664 0.000000 25 C 2.413267 2.788065 2.414339 1.385038 0.000000 26 C 8.086700 9.135769 9.085859 7.953648 6.729196 27 C 8.792905 9.713439 9.468162 8.223999 7.121863 28 C 10.174980 11.099640 10.836783 9.575294 8.494608 29 C 10.905794 11.929064 11.795120 10.591767 9.431482 30 C 10.353661 11.473070 11.499806 10.391670 9.146264 31 C 8.990337 10.130182 10.212120 9.152065 7.876857 32 H 8.159000 8.620836 8.253679 7.353048 6.814117 33 H 9.176366 10.149514 10.163661 9.188781 8.106588 34 H 5.224093 6.105741 5.920425 4.761589 3.571060 35 H 6.803532 8.073545 8.403876 7.536943 6.159316 36 H 2.896414 4.224317 5.272736 5.298493 4.308165 37 H 1.085871 2.132408 3.392031 3.872264 3.402250 38 H 2.147336 1.084848 2.157453 3.407109 3.872888 39 H 3.871385 3.407413 2.156282 1.084902 2.148023 40 H 3.395076 3.872605 3.398261 2.143585 1.084567 41 H 8.377069 9.183944 8.805690 7.507338 6.505540 42 H 11.985705 12.999985 12.840581 11.618704 10.478686 43 H 11.061548 12.232663 12.345148 11.286349 10.009611 44 H 7.057627 8.214556 8.499916 7.681045 6.431600 45 H 5.431064 6.514845 6.756202 5.970517 4.767819 46 H 6.429044 7.417167 7.316028 6.174829 4.951281 47 H 6.750436 7.906229 8.088754 7.148312 5.847538 48 H 7.820525 8.924211 8.940263 7.836608 6.557582 26 27 28 29 30 26 C 0.000000 27 C 1.395723 0.000000 28 C 2.409153 1.386830 0.000000 29 C 2.827717 2.431082 1.386991 0.000000 30 C 2.445869 2.789021 2.383846 1.390823 0.000000 31 C 1.396136 2.381035 2.723229 2.394845 1.385383 32 H 5.548370 5.476680 6.256845 7.028640 7.085294 33 H 3.045228 3.522791 3.889998 3.874145 3.433937 34 H 3.193289 3.607746 4.994097 5.877304 5.635132 35 H 2.744658 4.028705 4.984374 5.036869 4.080139 36 H 7.273429 8.325172 9.606376 10.001669 9.151979 37 H 8.399098 9.241934 10.606252 11.221803 10.547320 38 H 10.126857 10.749341 12.136168 12.934470 12.431931 39 H 8.168980 8.256647 9.560322 10.672183 10.612621 40 H 5.881425 6.158342 7.515031 8.506199 8.314531 41 H 2.147907 1.082569 2.148489 3.406449 3.871460 42 H 3.911264 3.406214 2.147567 1.083787 2.164754 43 H 3.412504 3.872570 3.381914 2.164881 1.084114 44 H 2.751719 3.993505 4.927369 4.982241 4.052229 45 H 3.456889 4.467236 5.688027 6.116745 5.425221 46 H 3.344902 3.700184 4.808624 5.521222 5.289633 47 H 4.010404 4.743030 5.675596 6.006735 5.446129 48 H 2.665445 3.191370 3.959894 4.296294 3.915051 31 32 33 34 35 31 C 0.000000 32 H 6.392810 0.000000 33 H 2.983098 4.159069 0.000000 34 H 4.433209 4.928411 4.893820 0.000000 35 H 2.805517 7.121911 4.730484 3.524275 0.000000 36 H 7.787029 8.793606 8.470506 5.310510 5.181462 37 H 9.166047 8.693271 9.399469 5.775959 6.820855 38 H 11.075186 9.450797 11.033355 7.144042 8.947148 39 H 9.445583 7.311299 9.424609 5.013576 8.074118 40 H 7.099604 6.311298 7.442543 2.719649 5.609474 41 H 3.369632 5.127898 4.100956 3.167755 4.517110 42 H 3.389324 7.786687 4.633762 6.930847 6.045066 43 H 2.135883 7.879675 3.953994 6.555987 4.551046 44 H 2.815778 5.162897 2.721018 3.608411 2.570154 45 H 4.107681 4.598174 3.812465 2.498090 3.083743 46 H 4.285963 7.331009 6.175811 2.661732 3.059769 47 H 4.446718 8.552158 6.767172 3.928000 2.517318 48 H 3.107133 7.786800 5.646407 3.745894 2.476480 36 37 38 39 40 36 H 0.000000 37 H 2.230279 0.000000 38 H 4.672070 2.458450 0.000000 39 H 6.321734 4.957125 4.301603 0.000000 40 H 4.793143 4.298477 4.957439 2.474906 0.000000 41 H 8.257466 8.937165 10.242266 7.434942 5.492326 42 H 11.065142 12.304925 14.009783 11.660763 9.535679 43 H 9.638510 11.169868 13.158416 11.562073 9.224110 44 H 5.881836 7.105156 9.048594 8.176765 5.946754 45 H 4.767026 5.597179 7.371239 6.504107 4.386084 46 H 5.851450 6.851731 8.433908 6.415856 4.098969 47 H 5.431196 6.914368 8.820675 7.585543 5.224872 48 H 6.728316 8.090446 9.907782 8.112619 5.734197 41 42 43 44 45 41 H 0.000000 42 H 4.290208 0.000000 43 H 4.955083 2.524754 0.000000 44 H 4.476609 5.979645 4.528465 0.000000 45 H 4.536325 7.172217 6.079189 1.773513 0.000000 46 H 3.531677 6.486506 6.126519 4.748078 4.368773 47 H 4.908242 6.930197 6.031269 4.909192 4.839356 48 H 3.534939 5.202306 4.624292 4.431581 4.737719 46 47 48 46 H 0.000000 47 H 1.774078 0.000000 48 H 1.771102 1.770677 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): 0.2372763 0.0718537 0.0647782 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 3123.9163564642 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 : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-22563.chk" B after Tr= -0.000003 0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1845. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 1274 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1845. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3372 2905. Error on total polarization charges = 0.00496 SCF Done: E(RM06L) = -1795.27804796 A.U. after 3 cycles NFock= 3 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 0.000000115 -0.000002462 -0.000000673 2 9 -0.000001014 -0.000000611 0.000000395 3 9 0.000000252 0.000003154 0.000000652 4 8 0.000000264 0.000000838 0.000000086 5 7 -0.000001633 0.000000711 0.000000945 6 7 -0.000001523 0.000001093 0.000001287 7 7 -0.000002546 0.000002000 0.000001880 8 7 0.000000590 -0.000000878 -0.000000514 9 7 0.000001663 -0.000000123 -0.000000989 10 6 -0.000001938 0.000001570 0.000001388 11 6 -0.000002003 0.000001109 0.000001322 12 6 -0.000001117 -0.000000179 0.000000560 13 6 -0.000000223 0.000000230 0.000000166 14 6 0.000000322 -0.000000655 -0.000000339 15 6 0.000001224 -0.000000352 -0.000000748 16 6 0.000000349 -0.000001281 -0.000000505 17 6 0.000000357 -0.000002508 -0.000000814 18 6 0.000000579 -0.000001527 -0.000000661 19 6 0.000001889 -0.000000628 -0.000000545 20 6 0.000000767 -0.000001225 -0.000000783 21 6 0.000000632 -0.000001854 -0.000000954 22 6 0.000000661 -0.000001533 -0.000000827 23 6 0.000001191 -0.000000620 -0.000000942 24 6 0.000001411 0.000000031 -0.000001025 25 6 0.000001042 -0.000000248 -0.000000750 26 6 -0.000000274 0.000000759 0.000000324 27 6 0.000000033 0.000001718 0.000000425 28 6 -0.000000084 0.000002230 0.000000603 29 6 -0.000000488 0.000001799 0.000000703 30 6 -0.000000806 0.000000823 0.000000663 31 6 -0.000000718 0.000000344 0.000000463 32 1 -0.000002126 0.000002216 0.000001728 33 1 -0.000002199 0.000000980 0.000001441 34 1 0.000000361 0.000000484 -0.000000074 35 1 -0.000000048 -0.000001137 -0.000000265 36 1 0.000000299 -0.000003128 -0.000000954 37 1 0.000000449 -0.000002654 -0.000000887 38 1 0.000000849 -0.000002161 -0.000000902 39 1 0.000001717 0.000000692 -0.000000707 40 1 0.000001234 0.000000209 -0.000000605 41 1 0.000000359 0.000002080 0.000000332 42 1 -0.000000554 0.000002210 0.000000855 43 1 -0.000001132 0.000000457 0.000000727 44 1 -0.000001491 -0.000000599 0.000000648 45 1 -0.000001065 -0.000000549 0.000000446 46 1 0.000001584 0.000000139 -0.000000820 47 1 0.000001589 -0.000000969 -0.000001103 48 1 0.000001202 0.000000008 -0.000000652 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003154 RMS 0.000001172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000535 RMS 0.000000050 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 37 DE= 2.05D-11 DEPred=-1.58D-12 R=-1.30D+01 Trust test=-1.30D+01 RLast= 1.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00163 0.00240 0.00321 0.00381 0.00611 Eigenvalues --- 0.00796 0.00956 0.01250 0.01330 0.01622 Eigenvalues --- 0.01639 0.01805 0.01884 0.02044 0.02046 Eigenvalues --- 0.02123 0.02131 0.02152 0.02173 0.02174 Eigenvalues --- 0.02184 0.02208 0.02214 0.02216 0.02232 Eigenvalues --- 0.02238 0.02254 0.02261 0.02272 0.02326 Eigenvalues --- 0.02371 0.02447 0.03325 0.03384 0.03866 Eigenvalues --- 0.04458 0.04702 0.04901 0.05040 0.05422 Eigenvalues --- 0.05553 0.05648 0.05930 0.06538 0.06763 Eigenvalues --- 0.07600 0.08333 0.08856 0.09563 0.12671 Eigenvalues --- 0.15476 0.15625 0.15884 0.15973 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16008 0.16021 Eigenvalues --- 0.16026 0.16081 0.16197 0.16469 0.16716 Eigenvalues --- 0.19257 0.19450 0.20524 0.22051 0.22191 Eigenvalues --- 0.22725 0.22976 0.23288 0.23491 0.24173 Eigenvalues --- 0.24473 0.24705 0.24904 0.24975 0.24995 Eigenvalues --- 0.25118 0.25289 0.26012 0.26102 0.26296 Eigenvalues --- 0.28276 0.29531 0.29909 0.29965 0.31610 Eigenvalues --- 0.33596 0.34099 0.34285 0.34490 0.34558 Eigenvalues --- 0.34629 0.34829 0.34974 0.35303 0.35395 Eigenvalues --- 0.35434 0.35482 0.35486 0.35527 0.35578 Eigenvalues --- 0.35715 0.36016 0.36473 0.37364 0.38512 Eigenvalues --- 0.38863 0.39873 0.41575 0.42262 0.42456 Eigenvalues --- 0.43001 0.43399 0.45207 0.45486 0.46469 Eigenvalues --- 0.46585 0.46779 0.46937 0.47227 0.47596 Eigenvalues --- 0.47913 0.49513 0.50020 0.50285 0.51710 Eigenvalues --- 0.52079 0.53359 0.53565 0.54861 0.58320 Eigenvalues --- 0.63426 0.67236 1.22644 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.77943104D-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= 1.62586596D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000144 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 3.29798 0.00000 0.00000 0.00000 0.00000 3.29798 R2 3.23768 -0.00000 0.00000 -0.00000 -0.00000 3.23768 R3 2.57114 -0.00000 0.00000 -0.00000 -0.00000 2.57114 R4 2.54162 0.00000 0.00000 0.00000 0.00000 2.54162 R5 2.65914 0.00000 0.00000 0.00000 0.00000 2.65914 R6 1.83839 -0.00000 0.00000 -0.00000 -0.00000 1.83839 R7 2.56787 0.00000 0.00000 0.00000 0.00000 2.56787 R8 2.55266 -0.00000 0.00000 -0.00000 -0.00000 2.55266 R9 2.73057 0.00000 0.00000 0.00000 0.00000 2.73057 R10 2.50544 -0.00000 0.00000 -0.00000 -0.00000 2.50544 R11 2.56839 0.00000 0.00000 0.00000 0.00000 2.56839 R12 2.49712 -0.00000 0.00000 -0.00000 -0.00000 2.49712 R13 2.46813 0.00000 0.00000 -0.00000 -0.00000 2.46813 R14 2.60553 -0.00000 0.00000 -0.00000 -0.00000 2.60553 R15 2.20866 -0.00000 0.00000 -0.00000 -0.00000 2.20866 R16 2.04322 0.00000 0.00000 0.00000 0.00000 2.04323 R17 2.04520 -0.00000 0.00000 -0.00000 -0.00000 2.04520 R18 2.92918 -0.00000 0.00000 -0.00000 -0.00000 2.92918 R19 2.06507 0.00000 0.00000 0.00000 0.00000 2.06507 R20 2.06461 0.00000 0.00000 0.00000 0.00000 2.06461 R21 2.95405 -0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.87267 0.00000 0.00000 0.00000 0.00000 2.87267 R23 2.88869 -0.00000 0.00000 -0.00000 -0.00000 2.88869 R24 2.83458 0.00000 0.00000 0.00000 0.00000 2.83458 R25 2.06816 0.00000 0.00000 0.00000 0.00000 2.06816 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59863 -0.00000 0.00000 -0.00000 -0.00000 2.59863 R30 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76622 -0.00000 0.00000 -0.00000 -0.00000 2.76622 R32 2.69228 0.00000 0.00000 0.00000 0.00000 2.69228 R33 2.65266 0.00000 0.00000 0.00000 0.00000 2.65266 R34 2.65124 0.00000 0.00000 0.00000 0.00000 2.65124 R35 2.61438 0.00000 0.00000 0.00000 0.00000 2.61438 R36 2.05200 -0.00000 0.00000 -0.00000 -0.00000 2.05200 R37 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R38 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R39 2.65065 0.00000 0.00000 0.00000 0.00000 2.65065 R40 2.61734 0.00000 0.00000 0.00000 0.00000 2.61734 R41 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 R42 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R43 2.63753 -0.00000 0.00000 -0.00000 -0.00000 2.63753 R44 2.63832 0.00000 0.00000 0.00000 0.00000 2.63832 R45 2.62073 0.00000 0.00000 0.00000 0.00000 2.62073 R46 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 R47 2.62103 0.00000 0.00000 0.00000 0.00000 2.62103 R48 2.62828 0.00000 0.00000 0.00000 0.00000 2.62828 R49 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R50 2.61799 -0.00000 0.00000 -0.00000 -0.00000 2.61799 R51 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 A1 1.55895 -0.00000 0.00000 -0.00000 -0.00000 1.55895 A2 1.86166 0.00000 0.00000 -0.00000 -0.00000 1.86166 A3 1.91421 0.00000 0.00000 0.00000 0.00000 1.91421 A4 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10183 A5 2.26357 -0.00000 0.00000 -0.00000 -0.00000 2.26357 A6 1.77476 -0.00000 0.00000 -0.00000 -0.00000 1.77476 A7 1.77919 0.00000 0.00000 0.00000 0.00000 1.77919 A8 1.95605 -0.00000 0.00000 0.00000 0.00000 1.95605 A9 2.02392 -0.00000 0.00000 -0.00000 -0.00000 2.02392 A10 2.11371 -0.00000 0.00000 -0.00000 -0.00000 2.11371 A11 2.14552 0.00000 0.00000 0.00000 0.00000 2.14552 A12 1.93262 -0.00000 0.00000 -0.00000 -0.00000 1.93262 A13 2.14065 0.00000 0.00000 0.00000 0.00000 2.14065 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95746 0.00000 0.00000 0.00000 0.00000 1.95746 A16 1.90353 -0.00000 0.00000 -0.00000 -0.00000 1.90353 A17 1.86020 0.00000 0.00000 0.00000 0.00000 1.86020 A18 1.93026 0.00000 0.00000 0.00000 0.00000 1.93026 A19 1.91652 -0.00000 0.00000 -0.00000 -0.00000 1.91652 A20 1.89361 0.00000 0.00000 0.00000 0.00000 1.89361 A21 1.91680 -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 0.000008 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.306928D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.939809 8.026658 6.699296 2 9 0 -2.031144 10.798000 2.879479 3 9 0 2.339233 9.531543 -0.080903 4 8 0 1.112800 8.395459 4.405361 5 7 0 1.139356 11.166639 5.049075 6 7 0 2.191806 10.892258 5.863664 7 7 0 2.720423 12.545352 4.390359 8 7 0 -0.473034 7.344733 6.497175 9 7 0 3.686975 4.179645 12.063184 10 6 0 3.102579 11.749382 5.423624 11 6 0 1.479731 12.142508 4.179300 12 6 0 -0.070631 10.380659 5.126950 13 6 0 -0.040781 9.164870 4.165887 14 6 0 -1.326516 8.300509 4.374252 15 6 0 -1.317393 7.078312 3.456178 16 6 0 -1.448521 7.870898 5.806223 17 6 0 -2.169813 7.337052 8.065666 18 6 0 -0.857197 7.037961 7.785337 19 6 0 2.914966 4.669665 11.335234 20 6 0 0.108893 6.436348 8.705938 21 6 0 -0.193319 6.260271 10.065391 22 6 0 0.719795 5.682360 10.929235 23 6 0 1.971644 5.265407 10.449239 24 6 0 2.286409 5.440954 9.093668 25 6 0 1.363894 6.019254 8.237591 26 6 0 0.049699 9.655052 2.729785 27 6 0 1.163336 9.349901 1.945733 28 6 0 1.254516 9.840526 0.651797 29 6 0 0.270121 10.638351 0.087717 30 6 0 -0.845346 10.949972 0.857793 31 6 0 -0.934160 10.458125 2.149879 32 1 0 4.083094 11.803817 5.876041 33 1 0 0.795929 12.522814 3.431568 34 1 0 1.005849 7.999428 5.287476 35 1 0 -2.193025 8.923965 4.132942 36 1 0 -2.718644 7.176201 8.982333 37 1 0 -1.151392 6.589216 10.456549 38 1 0 0.477422 5.552882 11.978703 39 1 0 3.253747 5.120263 8.721611 40 1 0 1.605877 6.149302 7.188392 41 1 0 1.956463 8.738950 2.357611 42 1 0 0.379185 11.004489 -0.926503 43 1 0 -1.645886 11.570370 0.471084 44 1 0 -0.927772 11.022365 4.908537 45 1 0 -0.151391 10.034143 6.159935 46 1 0 -0.427591 6.473148 3.644144 47 1 0 -2.201492 6.458723 3.623633 48 1 0 -1.308246 7.384311 2.406795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.805934 0.000000 3 F 8.723764 5.428441 0.000000 4 O 4.671380 4.240861 4.787629 0.000000 5 N 5.405765 3.859419 5.516332 2.845086 0.000000 6 N 5.936616 5.171803 6.100095 3.086245 1.358856 7 N 7.601843 5.283312 5.405603 4.450426 2.198756 8 N 2.567266 5.238366 7.480781 2.827469 4.393604 9 N 9.353346 12.682269 13.339343 9.112723 10.222826 10 C 7.210857 5.808004 5.983420 4.030494 2.081855 11 C 6.543924 3.977874 5.070031 3.771753 1.350809 12 C 4.030605 3.011464 5.800877 2.421202 1.444956 13 C 4.014729 2.878108 4.882023 1.407157 2.485925 14 C 2.843156 2.994713 5.899285 2.441362 3.840653 15 C 3.748254 3.831201 5.648026 2.922612 5.028653 16 C 1.745217 4.180096 7.194656 2.966133 4.258203 17 C 1.713306 6.236499 9.566288 5.029275 5.892042 18 C 2.548387 6.291541 8.849455 4.141006 5.340350 19 C 8.187779 11.555098 12.421655 8.071709 9.212994 20 C 3.981242 7.586264 9.579313 4.831243 6.067137 21 C 4.689769 8.695167 10.957296 6.188774 7.142262 22 C 6.064719 9.926530 11.775480 7.076460 8.051685 23 C 6.768231 10.194762 11.367450 6.860270 8.042326 24 C 6.303351 9.271211 10.045320 5.664511 7.103375 25 C 4.991782 7.941792 9.082114 4.516125 6.059094 26 C 5.229325 2.378791 3.627284 2.350385 2.975123 27 C 6.417409 3.629542 2.350102 2.638803 3.596088 28 C 7.579889 4.083489 1.344965 4.024617 4.594333 29 C 7.799843 3.621497 2.352591 4.937886 5.064556 30 C 6.859715 2.348708 3.610351 4.790105 4.642502 31 C 5.534605 1.360590 4.068175 3.678564 3.634116 32 H 8.016598 6.882947 6.609801 4.754204 3.123373 33 H 6.696955 3.357399 4.864869 4.252498 2.138570 34 H 4.190727 4.780563 5.739755 0.972834 3.178975 35 H 2.819401 2.260394 6.218280 3.358871 4.119909 36 H 2.446314 7.129860 10.642932 6.092227 6.802814 37 H 4.402457 8.712050 11.483887 6.708649 7.445879 38 H 6.757897 10.798150 12.834726 8.114152 8.942716 39 H 7.134216 9.710679 9.888377 5.825855 7.383552 40 H 4.942362 7.307876 8.051088 3.610209 5.474303 41 H 6.582634 4.518080 2.592502 2.241212 3.715551 42 H 8.833799 4.509748 2.593530 5.981137 6.025918 43 H 7.281673 2.558388 4.510286 5.759249 5.373879 44 H 4.028568 2.320527 6.147389 3.364187 2.076917 45 H 3.477956 3.857245 6.738240 2.713300 2.045138 46 H 4.249539 4.675515 5.557434 2.578281 5.143735 47 H 3.530331 4.405918 6.616948 3.917470 5.946228 48 H 4.636827 3.521262 4.909516 3.298203 5.222873 6 7 8 9 10 6 N 0.000000 7 N 2.276573 0.000000 8 N 4.481923 6.456259 0.000000 9 N 9.258982 11.392609 7.635700 0.000000 10 C 1.325822 1.359135 5.773946 10.085941 0.000000 11 C 2.215233 1.321418 5.674899 11.420803 2.082432 12 C 2.433741 3.608108 3.355039 10.034118 3.468526 13 C 3.294048 4.370617 2.989087 10.055642 4.259379 14 C 4.616719 5.864868 2.479666 10.061625 5.710761 15 C 5.714599 6.860407 3.167267 10.369499 6.725019 16 C 4.731162 6.421471 1.306078 8.896529 5.991789 17 C 6.042517 8.034219 2.310688 7.762173 7.365267 18 C 5.276822 7.393010 1.378787 6.864361 6.592041 19 C 8.317554 10.502171 6.483930 1.168772 9.225222 20 C 5.680861 7.922389 2.458137 5.400600 6.925610 21 C 6.693178 8.955341 3.739849 4.834962 7.908178 22 C 7.414166 9.688141 4.881545 3.513993 8.532184 23 C 7.262053 9.500963 5.091057 2.593465 8.281168 24 C 6.337081 8.531235 4.240363 3.517174 7.343815 25 C 5.483350 7.696189 2.856615 4.839011 6.616328 26 C 3.992555 4.271313 4.450174 11.415875 4.578543 27 C 4.334374 4.314119 5.235841 11.638863 4.649075 28 C 5.398908 4.841675 6.586490 12.968508 5.461630 29 C 6.092528 5.305974 7.244401 14.028599 6.142402 30 C 5.855455 5.266780 6.703654 13.854242 6.088676 31 C 4.873636 4.767835 5.367013 12.611416 5.355372 32 H 2.099539 2.148022 6.405274 9.826782 1.081228 33 H 3.243806 2.150224 6.149857 12.347932 3.144378 34 H 3.179142 4.940649 2.019676 8.227357 4.298484 35 H 5.108455 6.109229 3.322942 10.953161 6.139402 36 H 6.902731 8.916135 3.353682 7.713815 8.213710 37 H 7.126552 9.341584 4.087496 5.638892 8.369822 38 H 8.297093 10.559766 5.844763 3.492012 9.394526 39 H 6.527749 8.612557 4.877016 3.498365 7.405727 40 H 4.959218 7.069700 2.495738 5.654566 6.059325 41 H 4.121229 4.382283 4.998228 10.861863 4.447102 42 H 7.028838 6.010381 8.320522 15.041674 6.949522 43 H 6.653392 5.947769 7.452876 14.745813 6.863499 44 H 3.265113 3.987146 4.031815 10.922805 4.127663 45 H 2.512909 4.205341 2.729489 9.157322 3.751336 46 H 5.596073 6.880298 2.983539 9.647281 6.592973 47 H 6.631367 7.865124 3.468403 10.540126 7.704817 48 H 6.042018 6.841129 4.174967 11.334370 6.900034 11 12 13 14 15 11 C 0.000000 12 C 2.530963 0.000000 13 C 3.343421 1.550057 0.000000 14 C 4.761721 2.543782 1.563218 0.000000 15 C 5.830342 3.905303 2.546988 1.528629 0.000000 16 C 5.428462 2.942600 2.519285 1.499997 2.483565 17 C 7.177424 4.722940 4.804370 3.907165 4.694778 18 C 6.672416 4.342734 4.276762 3.667396 4.353737 19 C 10.445606 8.948298 8.963417 8.923479 9.262503 20 C 7.411472 5.329069 5.298990 4.929402 5.477809 21 C 8.487985 6.432795 6.577546 6.151079 6.753845 22 C 9.374041 7.507682 7.645209 7.349143 7.870539 23 C 9.319261 7.659207 7.663953 7.549515 7.937713 24 C 8.349406 6.759524 6.600484 6.595694 6.888368 25 C 7.346930 5.545791 5.333552 5.231427 5.583262 26 C 3.214581 2.507466 1.520150 2.536341 3.006023 27 C 3.589928 3.564447 2.532434 3.632945 3.687218 28 C 4.218190 4.698378 3.805672 4.784354 4.702031 29 C 4.524014 5.057310 4.347330 5.137035 5.151757 30 C 4.226172 4.376071 3.844138 4.429069 4.686596 31 C 3.575272 3.100748 2.556350 3.123633 3.643682 32 H 3.125882 4.454205 5.186040 6.617584 7.573070 33 H 1.082276 2.866021 3.537668 4.818847 5.840320 34 H 4.314827 2.618174 1.926564 2.522807 3.098316 35 H 4.883678 2.759451 2.165936 1.094425 2.152017 36 H 8.084534 5.669612 5.858661 4.943329 5.701883 37 H 8.784403 6.629307 6.887662 6.320881 7.019399 38 H 10.259556 8.399661 8.622939 8.284403 8.842043 39 H 8.549366 7.186435 6.925849 7.070525 7.242518 40 H 6.707389 4.996459 4.576097 4.598479 4.830940 41 H 3.889735 3.804413 2.727683 3.877760 3.831801 42 H 5.345607 6.102114 5.430747 6.190228 6.123817 43 H 4.883410 5.057068 4.691947 5.101834 5.403451 44 H 2.753649 1.092787 2.188280 2.802313 4.220983 45 H 3.320946 1.092545 2.178095 2.752285 4.172145 46 H 6.005491 4.194613 2.768972 2.163417 1.092383 47 H 6.794526 4.709789 3.505131 2.172829 1.092503 48 H 5.792671 4.231907 2.805577 2.170400 1.093125 16 17 18 19 20 16 C 0.000000 17 C 2.431118 0.000000 18 C 2.227182 1.375136 0.000000 19 C 7.736787 6.607572 5.695596 0.000000 20 C 3.590518 2.532532 1.463822 4.231833 0.000000 21 C 4.723364 3.010795 2.498836 3.715369 1.403726 22 C 5.978005 4.391795 3.769437 2.451359 2.425850 23 C 6.328010 5.208147 4.270909 1.424694 2.807141 24 C 5.537294 4.950746 3.760907 2.452466 2.425432 25 C 4.153290 3.775346 2.485065 3.717877 1.402977 26 C 3.859059 6.226635 5.764567 10.349763 6.788075 27 C 4.890054 7.253621 6.597621 10.636520 7.436466 28 C 6.144424 8.541596 7.949912 11.984604 8.818734 29 C 6.581324 8.972152 8.572456 13.004886 9.589398 30 C 5.859306 8.170730 7.955805 12.781196 9.103667 31 C 4.508565 6.801799 6.592559 11.519236 7.761737 32 H 6.787598 7.990324 7.124975 9.058887 7.253434 33 H 5.684793 7.560596 7.195258 11.341526 8.083073 34 H 2.511882 4.271055 3.261084 7.162920 3.864406 35 H 2.112607 4.240891 4.322203 9.801207 5.692044 36 H 3.490486 1.080448 2.217407 6.599730 2.935770 37 H 4.832860 2.704212 2.724573 4.581707 2.162482 38 H 6.868913 5.050047 4.644458 2.671283 3.409885 39 H 6.178739 5.895712 4.631851 2.673730 3.409169 40 H 3.768770 4.054157 2.685664 4.593402 2.150884 41 H 4.923449 7.181459 6.345885 9.903308 7.001196 42 H 7.647843 10.040248 9.651847 14.032476 10.664188 43 H 6.495287 8.710520 8.640779 13.654701 9.861555 44 H 3.317945 5.009157 4.914919 9.819667 6.043714 45 H 2.547015 3.870417 3.480976 8.060018 4.415201 46 H 2.769582 4.830271 4.201554 8.577768 5.090278 47 H 2.706455 4.528147 4.411624 9.425904 5.582849 48 H 3.436939 5.724277 5.408522 10.243136 6.525804 21 22 23 24 25 21 C 0.000000 22 C 1.383468 0.000000 23 C 2.413329 1.404055 0.000000 24 C 2.786499 2.425255 1.402664 0.000000 25 C 2.413267 2.788065 2.414339 1.385039 0.000000 26 C 8.086700 9.135769 9.085858 7.953647 6.729194 27 C 8.792905 9.713439 9.468161 8.223998 7.121862 28 C 10.174980 11.099640 10.836783 9.575292 8.494607 29 C 10.905794 11.929063 11.795119 10.591766 9.431481 30 C 10.353661 11.473070 11.499806 10.391669 9.146263 31 C 8.990337 10.130182 10.212120 9.152064 7.876856 32 H 8.158999 8.620834 8.253676 7.353042 6.814113 33 H 9.176365 10.149513 10.163659 9.188779 8.106586 34 H 5.224092 6.105741 5.920424 4.761588 3.571059 35 H 6.803532 8.073545 8.403876 7.536943 6.159316 36 H 2.896414 4.224317 5.272736 5.298494 4.308165 37 H 1.085871 2.132408 3.392032 3.872264 3.402250 38 H 2.147337 1.084848 2.157453 3.407109 3.872888 39 H 3.871386 3.407414 2.156282 1.084902 2.148024 40 H 3.395076 3.872606 3.398261 2.143585 1.084567 41 H 8.377069 9.183943 8.805689 7.507336 6.505539 42 H 11.985704 12.999984 12.840580 11.618703 10.478685 43 H 11.061548 12.232662 12.345147 11.286348 10.009610 44 H 7.057627 8.214556 8.499915 7.681043 6.431598 45 H 5.431064 6.514844 6.756200 5.970514 4.767817 46 H 6.429044 7.417168 7.316029 6.174830 4.951282 47 H 6.750436 7.906230 8.088755 7.148313 5.847539 48 H 7.820525 8.924212 8.940264 7.836609 6.557582 26 27 28 29 30 26 C 0.000000 27 C 1.395723 0.000000 28 C 2.409153 1.386830 0.000000 29 C 2.827717 2.431082 1.386991 0.000000 30 C 2.445869 2.789021 2.383846 1.390823 0.000000 31 C 1.396136 2.381035 2.723230 2.394845 1.385383 32 H 5.548369 5.476679 6.256844 7.028639 7.085293 33 H 3.045229 3.522793 3.890000 3.874147 3.433939 34 H 3.193289 3.607746 4.994096 5.877304 5.635132 35 H 2.744658 4.028705 4.984375 5.036869 4.080139 36 H 7.273430 8.325172 9.606376 10.001669 9.151980 37 H 8.399099 9.241934 10.606252 11.221804 10.547321 38 H 10.126857 10.749341 12.136168 12.934470 12.431932 39 H 8.168979 8.256645 9.560320 10.672181 10.612620 40 H 5.881424 6.158340 7.515030 8.506197 8.314530 41 H 2.147907 1.082569 2.148489 3.406449 3.871460 42 H 3.911264 3.406214 2.147567 1.083787 2.164754 43 H 3.412504 3.872570 3.381914 2.164881 1.084114 44 H 2.751719 3.993505 4.927369 4.982241 4.052229 45 H 3.456889 4.467236 5.688027 6.116745 5.425221 46 H 3.344902 3.700184 4.808624 5.521222 5.289633 47 H 4.010404 4.743030 5.675596 6.006735 5.446129 48 H 2.665445 3.191370 3.959894 4.296294 3.915050 31 32 33 34 35 31 C 0.000000 32 H 6.392809 0.000000 33 H 2.983099 4.159069 0.000000 34 H 4.433209 4.928409 4.893821 0.000000 35 H 2.805517 7.121911 4.730485 3.524275 0.000000 36 H 7.787030 8.793606 8.470507 5.310510 5.181462 37 H 9.166047 8.693271 9.399469 5.775959 6.820856 38 H 11.075187 9.450796 11.033355 7.144043 8.947149 39 H 9.445582 7.311291 9.424606 5.013574 8.074118 40 H 7.099603 6.311292 7.442540 2.719647 5.609473 41 H 3.369632 5.127896 4.100958 3.167754 4.517110 42 H 3.389324 7.786686 4.633765 6.930847 6.045066 43 H 2.135883 7.879674 3.953995 6.555987 4.551046 44 H 2.815778 5.162898 2.721017 3.608411 2.570154 45 H 4.107681 4.598174 3.812465 2.498090 3.083742 46 H 4.285963 7.331008 6.175812 2.661733 3.059769 47 H 4.446718 8.552157 6.767173 3.928000 2.517318 48 H 3.107133 7.786799 5.646409 3.745894 2.476480 36 37 38 39 40 36 H 0.000000 37 H 2.230279 0.000000 38 H 4.672070 2.458450 0.000000 39 H 6.321734 4.957125 4.301604 0.000000 40 H 4.793143 4.298477 4.957440 2.474906 0.000000 41 H 8.257466 8.937165 10.242266 7.434940 5.492325 42 H 11.065142 12.304926 14.009783 11.660761 9.535677 43 H 9.638511 11.169868 13.158416 11.562072 9.224108 44 H 5.881837 7.105157 9.048594 8.176763 5.946752 45 H 4.767027 5.597179 7.371239 6.504104 4.386080 46 H 5.851450 6.851731 8.433908 6.415857 4.098971 47 H 5.431196 6.914368 8.820676 7.585545 5.224874 48 H 6.728315 8.090446 9.907783 8.112619 5.734198 41 42 43 44 45 41 H 0.000000 42 H 4.290208 0.000000 43 H 4.955083 2.524754 0.000000 44 H 4.476609 5.979645 4.528465 0.000000 45 H 4.536325 7.172217 6.079189 1.773513 0.000000 46 H 3.531677 6.486506 6.126519 4.748078 4.368773 47 H 4.908242 6.930196 6.031269 4.909192 4.839356 48 H 3.534939 5.202306 4.624292 4.431581 4.737719 46 47 48 46 H 0.000000 47 H 1.774078 0.000000 48 H 1.771102 1.770677 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): 0.2372763 0.0718538 0.0647782 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 3123.9163572304 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 : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-22563.chk" B after Tr= 0.000001 -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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2547. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1278 691. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2547. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3123 1510. Error on total polarization charges = 0.00496 SCF Done: E(RM06L) = -1795.27804796 A.U. after 1 cycles NFock= 1 Conv=0.91D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000125 -0.000002524 -0.000000650 2 9 -0.000001200 -0.000000557 0.000000509 3 9 0.000000113 0.000003189 0.000000753 4 8 0.000000253 0.000000843 0.000000067 5 7 -0.000001554 0.000000265 0.000001459 6 7 -0.000001573 0.000001242 0.000000652 7 7 -0.000001683 0.000001890 0.000001796 8 7 0.000000660 -0.000000872 -0.000000547 9 7 0.000001620 -0.000000097 -0.000001023 10 6 -0.000002234 0.000001752 0.000001771 11 6 -0.000002450 0.000001061 0.000001460 12 6 -0.000000996 -0.000000040 0.000000575 13 6 -0.000000152 0.000000212 0.000000268 14 6 0.000000345 -0.000000716 -0.000000369 15 6 0.000001228 -0.000000375 -0.000000744 16 6 0.000000321 -0.000001235 -0.000000430 17 6 0.000000254 -0.000002412 -0.000000820 18 6 0.000000497 -0.000001520 -0.000000797 19 6 0.000001484 -0.000000367 -0.000000942 20 6 0.000000798 -0.000001264 -0.000000702 21 6 0.000000767 -0.000001971 -0.000000692 22 6 0.000001029 -0.000001655 -0.000000969 23 6 0.000001190 -0.000000648 -0.000000832 24 6 0.000001381 -0.000000044 -0.000000620 25 6 0.000001256 -0.000000344 -0.000000715 26 6 -0.000000223 0.000000639 0.000000481 27 6 0.000000172 0.000001716 0.000000245 28 6 -0.000000098 0.000002280 0.000000503 29 6 -0.000000393 0.000001714 0.000000783 30 6 -0.000000688 0.000000859 0.000000410 31 6 -0.000000714 0.000000373 0.000000398 32 1 -0.000002200 0.000002246 0.000001650 33 1 -0.000002342 0.000001096 0.000001256 34 1 0.000000343 0.000000495 -0.000000087 35 1 -0.000000086 -0.000001105 -0.000000278 36 1 0.000000303 -0.000003127 -0.000000944 37 1 0.000000423 -0.000002635 -0.000000910 38 1 0.000000857 -0.000002127 -0.000001065 39 1 0.000001597 0.000000737 -0.000000700 40 1 0.000001218 0.000000215 -0.000000632 41 1 0.000000339 0.000002082 0.000000353 42 1 -0.000000577 0.000002201 0.000000909 43 1 -0.000001166 0.000000468 0.000000745 44 1 -0.000001536 -0.000000586 0.000000629 45 1 -0.000001075 -0.000000547 0.000000397 46 1 0.000001591 0.000000141 -0.000000815 47 1 0.000001577 -0.000000975 -0.000001102 48 1 0.000001200 0.000000026 -0.000000682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003189 RMS 0.000001175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000531 RMS 0.000000064 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 38 DE= -6.82D-12 DEPred=-1.31D-12 R= 5.22D+00 Trust test= 5.22D+00 RLast= 6.76D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00163 0.00228 0.00325 0.00385 0.00604 Eigenvalues --- 0.00796 0.00956 0.01250 0.01331 0.01622 Eigenvalues --- 0.01640 0.01805 0.01884 0.02043 0.02046 Eigenvalues --- 0.02123 0.02131 0.02151 0.02173 0.02174 Eigenvalues --- 0.02184 0.02208 0.02213 0.02216 0.02232 Eigenvalues --- 0.02238 0.02254 0.02261 0.02272 0.02327 Eigenvalues --- 0.02371 0.02447 0.03326 0.03388 0.03866 Eigenvalues --- 0.04450 0.04697 0.04905 0.05041 0.05424 Eigenvalues --- 0.05552 0.05649 0.05929 0.06537 0.06765 Eigenvalues --- 0.07609 0.08333 0.08858 0.09559 0.12671 Eigenvalues --- 0.15485 0.15626 0.15893 0.15975 0.15996 Eigenvalues --- 0.15999 0.16003 0.16008 0.16010 0.16022 Eigenvalues --- 0.16026 0.16087 0.16193 0.16480 0.16709 Eigenvalues --- 0.19259 0.19439 0.20526 0.22052 0.22183 Eigenvalues --- 0.22728 0.22971 0.23285 0.23499 0.24163 Eigenvalues --- 0.24474 0.24702 0.24910 0.24971 0.24996 Eigenvalues --- 0.25126 0.25295 0.26001 0.26101 0.26301 Eigenvalues --- 0.28262 0.29537 0.29907 0.29959 0.31643 Eigenvalues --- 0.33605 0.34089 0.34305 0.34494 0.34555 Eigenvalues --- 0.34630 0.34823 0.34976 0.35305 0.35394 Eigenvalues --- 0.35440 0.35485 0.35490 0.35529 0.35574 Eigenvalues --- 0.35773 0.36018 0.36457 0.37343 0.38543 Eigenvalues --- 0.38839 0.39910 0.41616 0.42272 0.42405 Eigenvalues --- 0.43036 0.43499 0.45207 0.45458 0.46518 Eigenvalues --- 0.46594 0.46779 0.46948 0.47228 0.47584 Eigenvalues --- 0.47909 0.49520 0.49978 0.50331 0.51309 Eigenvalues --- 0.52063 0.53364 0.53560 0.54874 0.58409 Eigenvalues --- 0.63502 0.67540 1.22714 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-2.48982143D-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= 1.63343969D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000711 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 3.29798 0.00000 0.00000 -0.00000 -0.00000 3.29798 R2 3.23768 -0.00000 0.00000 -0.00000 -0.00000 3.23768 R3 2.57114 0.00000 0.00000 0.00000 0.00000 2.57114 R4 2.54162 -0.00000 0.00000 -0.00000 -0.00000 2.54162 R5 2.65914 -0.00000 0.00000 -0.00000 -0.00000 2.65914 R6 1.83839 -0.00000 0.00000 0.00000 0.00000 1.83839 R7 2.56787 -0.00000 0.00000 -0.00000 -0.00000 2.56787 R8 2.55266 0.00000 0.00000 0.00000 0.00000 2.55266 R9 2.73057 -0.00000 0.00000 -0.00000 -0.00000 2.73057 R10 2.50544 -0.00000 0.00000 -0.00000 -0.00000 2.50544 R11 2.56839 -0.00000 0.00000 -0.00000 -0.00000 2.56839 R12 2.49712 0.00000 0.00000 0.00000 0.00000 2.49712 R13 2.46813 0.00000 0.00000 0.00000 0.00000 2.46813 R14 2.60553 -0.00000 0.00000 -0.00000 -0.00000 2.60553 R15 2.20866 -0.00000 0.00000 -0.00000 -0.00000 2.20866 R16 2.04323 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0.00000 1.86166 A3 1.91421 -0.00000 0.00000 -0.00000 -0.00000 1.91421 A4 2.10183 0.00000 0.00000 -0.00000 -0.00000 2.10183 A5 2.26357 0.00000 0.00000 0.00000 0.00000 2.26357 A6 1.77476 0.00000 0.00000 0.00000 0.00000 1.77476 A7 1.77919 -0.00000 0.00000 -0.00000 -0.00000 1.77919 A8 1.95605 -0.00000 0.00000 -0.00000 -0.00000 1.95605 A9 2.02392 0.00000 0.00000 0.00000 0.00000 2.02392 A10 2.11371 0.00000 0.00000 0.00000 0.00000 2.11371 A11 2.14552 -0.00000 0.00000 -0.00000 -0.00000 2.14552 A12 1.93262 -0.00000 0.00000 -0.00000 -0.00000 1.93262 A13 2.14065 0.00000 0.00000 0.00000 0.00000 2.14065 A14 2.20986 0.00000 0.00000 -0.00000 -0.00000 2.20986 A15 1.95746 -0.00000 0.00000 -0.00000 -0.00000 1.95746 A16 1.90353 0.00000 0.00000 0.00000 0.00000 1.90353 A17 1.86020 -0.00000 0.00000 -0.00000 -0.00000 1.86020 A18 1.93026 -0.00000 0.00000 0.00000 0.00000 1.93026 A19 1.91652 -0.00000 0.00000 -0.00000 -0.00000 1.91651 A20 1.89361 0.00000 0.00000 0.00000 0.00000 1.89361 A21 1.91680 0.00000 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0.00000 -0.00000 -0.00000 -3.13942 D120 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D121 3.12684 0.00000 0.00000 0.00000 0.00000 3.12684 D122 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D123 -0.01266 0.00000 0.00000 0.00000 0.00000 -0.01266 D124 -3.13926 -0.00000 0.00000 -0.00000 -0.00000 -3.13926 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.259755D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.939810 8.026658 6.699295 2 9 0 -2.031148 10.797998 2.879475 3 9 0 2.339234 9.531544 -0.080902 4 8 0 1.112798 8.395462 4.405361 5 7 0 1.139354 11.166637 5.049080 6 7 0 2.191797 10.892255 5.863677 7 7 0 2.720432 12.545342 4.390371 8 7 0 -0.473035 7.344733 6.497173 9 7 0 3.686980 4.179650 12.063180 10 6 0 3.102576 11.749375 5.423642 11 6 0 1.479739 12.142503 4.179304 12 6 0 -0.070635 10.380661 5.126948 13 6 0 -0.040783 9.164871 4.165887 14 6 0 -1.326518 8.300509 4.374250 15 6 0 -1.317393 7.078312 3.456176 16 6 0 -1.448522 7.870897 5.806221 17 6 0 -2.169812 7.337052 8.065665 18 6 0 -0.857197 7.037962 7.785336 19 6 0 2.914971 4.669669 11.335230 20 6 0 0.108895 6.436349 8.705936 21 6 0 -0.193314 6.260278 10.065391 22 6 0 0.719801 5.682368 10.929234 23 6 0 1.971647 5.265410 10.449236 24 6 0 2.286409 5.440951 9.093663 25 6 0 1.363893 6.019250 8.237587 26 6 0 0.049697 9.655052 2.729784 27 6 0 1.163335 9.349902 1.945733 28 6 0 1.254515 9.840526 0.651797 29 6 0 0.270120 10.638349 0.087715 30 6 0 -0.845347 10.949970 0.857790 31 6 0 -0.934163 10.458124 2.149876 32 1 0 4.083087 11.803808 5.876067 33 1 0 0.795944 12.522808 3.431565 34 1 0 1.005847 7.999431 5.287477 35 1 0 -2.193028 8.923965 4.132940 36 1 0 -2.718643 7.176202 8.982333 37 1 0 -1.151386 6.589227 10.456551 38 1 0 0.477431 5.552895 11.978704 39 1 0 3.253745 5.120256 8.721605 40 1 0 1.605873 6.149294 7.188387 41 1 0 1.956463 8.738952 2.357613 42 1 0 0.379185 11.004487 -0.926505 43 1 0 -1.645888 11.570367 0.471079 44 1 0 -0.927774 11.022369 4.908530 45 1 0 -0.151403 10.034146 6.159933 46 1 0 -0.427591 6.473150 3.644143 47 1 0 -2.201491 6.458722 3.623631 48 1 0 -1.308247 7.384311 2.406794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.805936 0.000000 3 F 8.723764 5.428441 0.000000 4 O 4.671379 4.240862 4.787628 0.000000 5 N 5.405762 3.859426 5.516336 2.845082 0.000000 6 N 5.936606 5.171809 6.100106 3.086243 1.358856 7 N 7.601841 5.283326 5.405606 4.450418 2.198757 8 N 2.567266 5.238367 7.480780 2.827467 4.393600 9 N 9.353345 12.682269 13.339337 9.112720 10.222817 10 C 7.210849 5.808014 5.983433 4.030489 2.081855 11 C 6.543925 3.977886 5.070029 3.771745 1.350809 12 C 4.030604 3.011464 5.800877 2.421202 1.444956 13 C 4.014729 2.878109 4.882023 1.407157 2.485925 14 C 2.843157 2.994713 5.899285 2.441362 3.840652 15 C 3.748255 3.831200 5.648025 2.922612 5.028653 16 C 1.745217 4.180098 7.194655 2.966132 4.258200 17 C 1.713306 6.236501 9.566287 5.029273 5.892036 18 C 2.548387 6.291542 8.849453 4.141004 5.340344 19 C 8.187779 11.555099 12.421649 8.071706 9.212985 20 C 3.981242 7.586265 9.579310 4.831241 6.067130 21 C 4.689769 8.695167 10.957292 6.188770 7.142250 22 C 6.064720 9.926531 11.775475 7.076456 8.051673 23 C 6.768231 10.194762 11.367446 6.860267 8.042318 24 C 6.303351 9.271213 10.045317 5.664510 7.103370 25 C 4.991782 7.941794 9.082111 4.516124 6.059091 26 C 5.229325 2.378792 3.627284 2.350385 2.975126 27 C 6.417409 3.629543 2.350102 2.638803 3.596090 28 C 7.579890 4.083490 1.344965 4.024617 4.594337 29 C 7.799845 3.621498 2.352590 4.937886 5.064563 30 C 6.859717 2.348708 3.610350 4.790105 4.642510 31 C 5.534606 1.360591 4.068175 3.678565 3.634123 32 H 8.016586 6.882957 6.609818 4.754200 3.123373 33 H 6.696961 3.357414 4.864857 4.252489 2.138571 34 H 4.190726 4.780564 5.739755 0.972834 3.178970 35 H 2.819401 2.260394 6.218281 3.358871 4.119910 36 H 2.446314 7.129862 10.642931 6.092225 6.802808 37 H 4.402458 8.712050 11.483883 6.708644 7.445865 38 H 6.757898 10.798150 12.834720 8.114148 8.942702 39 H 7.134216 9.710682 9.888373 5.825855 7.383550 40 H 4.942361 7.307879 8.051087 3.610211 5.474304 41 H 6.582633 4.518081 2.592502 2.241212 3.715551 42 H 8.833800 4.509748 2.593530 5.981137 6.025925 43 H 7.281675 2.558388 4.510286 5.759249 5.373887 44 H 4.028575 2.320526 6.147385 3.364187 2.076918 45 H 3.477949 3.857243 6.738242 2.713303 2.045137 46 H 4.249540 4.675514 5.557432 2.578282 5.143733 47 H 3.530332 4.405917 6.616947 3.917471 5.946227 48 H 4.636828 3.521260 4.909516 3.298205 5.222874 6 7 8 9 10 6 N 0.000000 7 N 2.276573 0.000000 8 N 4.481914 6.456251 0.000000 9 N 9.258967 11.392586 7.635700 0.000000 10 C 1.325822 1.359135 5.773935 10.085917 0.000000 11 C 2.215233 1.321419 5.674895 11.420789 2.082432 12 C 2.433741 3.608108 3.355041 10.034118 3.468526 13 C 3.294049 4.370616 2.989087 10.055640 4.259379 14 C 4.616717 5.864868 2.479666 10.061624 5.710759 15 C 5.714598 6.860406 3.167267 10.369498 6.725018 16 C 4.731155 6.421468 1.306078 8.896529 5.991782 17 C 6.042503 8.034212 2.310689 7.762173 7.365253 18 C 5.276808 7.393000 1.378787 6.864361 6.592026 19 C 8.317539 10.502150 6.483930 1.168772 9.225199 20 C 5.680846 7.922375 2.458137 5.400599 6.925592 21 C 6.693158 8.955322 3.739848 4.834962 7.908154 22 C 7.414145 9.688120 4.881545 3.513993 8.532158 23 C 7.262038 9.500944 5.091056 2.593464 8.281147 24 C 6.337071 8.531220 4.240363 3.517174 7.343800 25 C 5.483342 7.696177 2.856615 4.839011 6.616315 26 C 3.992561 4.271317 4.450173 11.415872 4.578551 27 C 4.334382 4.314121 5.235840 11.638859 4.649083 28 C 5.398919 4.841682 6.586489 12.968503 5.461643 29 C 6.092540 5.305987 7.244400 14.028595 6.142418 30 C 5.855466 5.266794 6.703654 13.854240 6.088690 31 C 4.873644 4.767846 5.367013 12.611415 5.355383 32 H 2.099539 2.148021 6.405261 9.826752 1.081228 33 H 3.243806 2.150225 6.149855 12.347921 3.144379 34 H 3.179137 4.940639 2.019674 8.227354 4.298475 35 H 5.108454 6.109233 3.322942 10.953160 6.139403 36 H 6.902716 8.916127 3.353682 7.713815 8.213695 37 H 7.126528 9.341564 4.087496 5.638892 8.369796 38 H 8.297070 10.559743 5.844762 3.492012 9.394497 39 H 6.527745 8.612544 4.877016 3.498364 7.405716 40 H 4.959217 7.069693 2.495738 5.654565 6.059319 41 H 4.121235 4.382278 4.998226 10.861858 4.447107 42 H 7.028850 6.010395 8.320521 15.041670 6.949539 43 H 6.653403 5.947787 7.452877 14.745812 6.863515 44 H 3.265112 3.987147 4.031821 10.922810 4.127663 45 H 2.512907 4.205341 2.729490 9.157326 3.751335 46 H 5.596071 6.880293 2.983539 9.647280 6.592970 47 H 6.631365 7.865123 3.468403 10.540125 7.704815 48 H 6.042020 6.841131 4.174967 11.334370 6.900037 11 12 13 14 15 11 C 0.000000 12 C 2.530963 0.000000 13 C 3.343420 1.550056 0.000000 14 C 4.761722 2.543782 1.563218 0.000000 15 C 5.830342 3.905303 2.546988 1.528629 0.000000 16 C 5.428461 2.942601 2.519285 1.499998 2.483565 17 C 7.177422 4.722939 4.804369 3.907165 4.694779 18 C 6.672411 4.342734 4.276761 3.667396 4.353737 19 C 10.445593 8.948298 8.963415 8.923478 9.262502 20 C 7.411464 5.329069 5.298989 4.929402 5.477809 21 C 8.487973 6.432793 6.577544 6.151079 6.753847 22 C 9.374027 7.507680 7.645206 7.349142 7.870540 23 C 9.319250 7.659207 7.663951 7.549515 7.937712 24 C 8.349397 6.759528 6.600484 6.595693 6.888367 25 C 7.346924 5.545795 5.333553 5.231427 5.583260 26 C 3.214582 2.507466 1.520150 2.536341 3.006022 27 C 3.589926 3.564447 2.532434 3.632946 3.687218 28 C 4.218190 4.698378 3.805672 4.784355 4.702030 29 C 4.524020 5.057310 4.347330 5.137035 5.151756 30 C 4.226183 4.376072 3.844139 4.429070 4.686594 31 C 3.575281 3.100748 2.556350 3.123633 3.643681 32 H 3.125882 4.454204 5.186040 6.617582 7.573068 33 H 1.082276 2.866021 3.537666 4.818850 5.840320 34 H 4.314819 2.618175 1.926564 2.522807 3.098316 35 H 4.883682 2.759450 2.165936 1.094425 2.152017 36 H 8.084531 5.669611 5.858660 4.943329 5.701885 37 H 8.784390 6.629303 6.887658 6.320881 7.019402 38 H 10.259541 8.399658 8.622936 8.284403 8.842045 39 H 8.549359 7.186440 6.925850 7.070525 7.242515 40 H 6.707386 4.996466 4.576100 4.598479 4.830937 41 H 3.889728 3.804413 2.727683 3.877760 3.831801 42 H 5.345614 6.102114 5.430747 6.190228 6.123816 43 H 4.883423 5.057068 4.691948 5.101834 5.403450 44 H 2.753650 1.092787 2.188280 2.802316 4.220985 45 H 3.320947 1.092545 2.178095 2.752282 4.172144 46 H 6.005487 4.194613 2.768972 2.163416 1.092383 47 H 6.794527 4.709789 3.505131 2.172829 1.092503 48 H 5.792671 4.231907 2.805577 2.170400 1.093125 16 17 18 19 20 16 C 0.000000 17 C 2.431118 0.000000 18 C 2.227182 1.375136 0.000000 19 C 7.736787 6.607572 5.695596 0.000000 20 C 3.590518 2.532532 1.463823 4.231833 0.000000 21 C 4.723364 3.010796 2.498837 3.715368 1.403726 22 C 5.978005 4.391796 3.769437 2.451359 2.425849 23 C 6.328010 5.208147 4.270909 1.424694 2.807141 24 C 5.537294 4.950746 3.760907 2.452466 2.425432 25 C 4.153290 3.775346 2.485065 3.717877 1.402977 26 C 3.859059 6.226634 5.764566 10.349760 6.788074 27 C 4.890054 7.253621 6.597619 10.636516 7.436464 28 C 6.144424 8.541595 7.949910 11.984600 8.818732 29 C 6.581325 8.972152 8.572455 13.004883 9.589397 30 C 5.859307 8.170731 7.955805 12.781194 9.103667 31 C 4.508566 6.801800 6.592559 11.519235 7.761737 32 H 6.787589 7.990306 7.124956 9.058857 7.253412 33 H 5.684795 7.560599 7.195258 11.341516 8.083069 34 H 2.511881 4.271052 3.261082 7.162918 3.864403 35 H 2.112607 4.240891 4.322203 9.801207 5.692044 36 H 3.490486 1.080448 2.217407 6.599730 2.935770 37 H 4.832860 2.704213 2.724573 4.581706 2.162482 38 H 6.868913 5.050048 4.644458 2.671282 3.409885 39 H 6.178739 5.895712 4.631851 2.673730 3.409169 40 H 3.768770 4.054156 2.685664 4.593401 2.150884 41 H 4.923449 7.181458 6.345883 9.903303 7.001193 42 H 7.647843 10.040249 9.651846 14.032472 10.664186 43 H 6.495288 8.710522 8.640780 13.654700 9.861555 44 H 3.317952 5.009163 4.914925 9.819672 6.043720 45 H 2.547013 3.870414 3.480976 8.060022 4.415204 46 H 2.769582 4.830272 4.201554 8.577767 5.090278 47 H 2.706455 4.528149 4.411624 9.425903 5.582849 48 H 3.436939 5.724278 5.408522 10.243135 6.525804 21 22 23 24 25 21 C 0.000000 22 C 1.383468 0.000000 23 C 2.413329 1.404055 0.000000 24 C 2.786499 2.425255 1.402664 0.000000 25 C 2.413267 2.788065 2.414339 1.385039 0.000000 26 C 8.086697 9.135767 9.085856 7.953646 6.729194 27 C 8.792902 9.713435 9.468158 8.223996 7.121860 28 C 10.174976 11.099636 10.836779 9.575290 8.494606 29 C 10.905792 11.929061 11.795117 10.591764 9.431480 30 C 10.353660 11.473068 11.499804 10.391669 9.146263 31 C 8.990336 10.130181 10.212119 9.152064 7.876857 32 H 8.158968 8.620801 8.253647 7.353022 6.814095 33 H 9.176359 10.149505 10.163651 9.188772 8.106582 34 H 5.224089 6.105737 5.920422 4.761587 3.571059 35 H 6.803532 8.073545 8.403876 7.536943 6.159316 36 H 2.896415 4.224318 5.272737 5.298493 4.308165 37 H 1.085871 2.132408 3.392032 3.872264 3.402250 38 H 2.147337 1.084848 2.157453 3.407109 3.872888 39 H 3.871386 3.407413 2.156282 1.084902 2.148024 40 H 3.395076 3.872606 3.398261 2.143585 1.084567 41 H 8.377065 9.183938 8.805685 7.507333 6.505537 42 H 11.985702 12.999981 12.840577 11.618701 10.478684 43 H 11.061548 12.232662 12.345147 11.286348 10.009611 44 H 7.057631 8.214559 8.499920 7.681050 6.431606 45 H 5.431062 6.514844 6.756204 5.970522 4.767824 46 H 6.429046 7.417169 7.316028 6.174828 4.951279 47 H 6.750438 7.906232 8.088755 7.148311 5.847537 48 H 7.820526 8.924212 8.940264 7.836607 6.557581 26 27 28 29 30 26 C 0.000000 27 C 1.395723 0.000000 28 C 2.409153 1.386830 0.000000 29 C 2.827718 2.431082 1.386991 0.000000 30 C 2.445869 2.789021 2.383846 1.390823 0.000000 31 C 1.396137 2.381035 2.723230 2.394845 1.385383 32 H 5.548377 5.476690 6.256860 7.028658 7.085310 33 H 3.045227 3.522784 3.889992 3.874146 3.433945 34 H 3.193289 3.607746 4.994096 5.877304 5.635133 35 H 2.744659 4.028706 4.984376 5.036870 4.080141 36 H 7.273430 8.325171 9.606375 10.001670 9.151981 37 H 8.399096 9.241931 10.606249 11.221801 10.547319 38 H 10.126854 10.749337 12.136164 12.934467 12.431930 39 H 8.168979 8.256644 9.560318 10.672180 10.612620 40 H 5.881425 6.158340 7.515029 8.506197 8.314531 41 H 2.147907 1.082569 2.148489 3.406449 3.871460 42 H 3.911264 3.406214 2.147567 1.083787 2.164754 43 H 3.412505 3.872570 3.381914 2.164881 1.084114 44 H 2.751716 3.993501 4.927365 4.982236 4.052226 45 H 3.456889 4.467238 5.688028 6.116746 5.425220 46 H 3.344900 3.700182 4.808622 5.521220 5.289631 47 H 4.010404 4.743030 5.675596 6.006734 5.446128 48 H 2.665445 3.191370 3.959893 4.296293 3.915049 31 32 33 34 35 31 C 0.000000 32 H 6.392821 0.000000 33 H 2.983106 4.159069 0.000000 34 H 4.433209 4.928400 4.893813 0.000000 35 H 2.805518 7.121910 4.730492 3.524275 0.000000 36 H 7.787031 8.793586 8.470511 5.310508 5.181463 37 H 9.166046 8.693238 9.399463 5.775955 6.820855 38 H 11.075185 9.450759 11.033346 7.144038 8.947148 39 H 9.445582 7.311276 9.424600 5.013575 8.074118 40 H 7.099605 6.311284 7.442538 2.719650 5.609474 41 H 3.369632 5.127904 4.100945 3.167754 4.517111 42 H 3.389324 7.786707 4.633764 6.930847 6.045067 43 H 2.135883 7.879692 3.954007 6.555987 4.551047 44 H 2.815775 5.162897 2.721020 3.608413 2.570157 45 H 4.107679 4.598173 3.812467 2.498093 3.083737 46 H 4.285962 7.331004 6.175808 2.661734 3.059769 47 H 4.446717 8.552154 6.767175 3.928000 2.517318 48 H 3.107132 7.786802 5.646408 3.745896 2.476479 36 37 38 39 40 36 H 0.000000 37 H 2.230281 0.000000 38 H 4.672071 2.458450 0.000000 39 H 6.321734 4.957125 4.301603 0.000000 40 H 4.793143 4.298477 4.957440 2.474906 0.000000 41 H 8.257465 8.937161 10.242260 7.434938 5.492324 42 H 11.065142 12.304923 14.009779 11.660759 9.535677 43 H 9.638513 11.169867 13.158414 11.562072 9.224110 44 H 5.881843 7.105159 9.048596 8.176771 5.946761 45 H 4.767022 5.597173 7.371236 6.504115 4.386092 46 H 5.851451 6.851734 8.433910 6.415854 4.098966 47 H 5.431197 6.914372 8.820679 7.585541 5.224868 48 H 6.728316 8.090448 9.907784 8.112617 5.734195 41 42 43 44 45 41 H 0.000000 42 H 4.290208 0.000000 43 H 4.955083 2.524754 0.000000 44 H 4.476606 5.979641 4.528461 0.000000 45 H 4.536328 7.172217 6.079188 1.773513 0.000000 46 H 3.531676 6.486503 6.126516 4.748079 4.368773 47 H 4.908242 6.930196 6.031268 4.909195 4.839354 48 H 3.534940 5.202305 4.624289 4.431581 4.737717 46 47 48 46 H 0.000000 47 H 1.774078 0.000000 48 H 1.771102 1.770677 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): 0.2372761 0.0718538 0.0647782 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 3123.9164801366 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 : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-22563.chk" B after Tr= 0.000004 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2683. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3117 1651. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2683. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1274 220. Error on total polarization charges = 0.00496 SCF Done: E(RM06L) = -1795.27804796 A.U. after 4 cycles NFock= 4 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 0.000000123 -0.000002464 -0.000000712 2 9 -0.000000897 -0.000000650 0.000000320 3 9 0.000000356 0.000003129 0.000000579 4 8 0.000000221 0.000000861 0.000000054 5 7 -0.000001578 0.000000927 0.000000798 6 7 -0.000001615 0.000000910 0.000001372 7 7 -0.000002765 0.000001875 0.000001798 8 7 0.000000501 -0.000000853 -0.000000501 9 7 0.000001756 -0.000000183 -0.000000901 10 6 -0.000001873 0.000001775 0.000001316 11 6 -0.000001945 0.000001160 0.000001340 12 6 -0.000001194 -0.000000187 0.000000565 13 6 -0.000000230 0.000000207 0.000000069 14 6 0.000000297 -0.000000671 -0.000000331 15 6 0.000001222 -0.000000345 -0.000000764 16 6 0.000000384 -0.000001227 -0.000000560 17 6 0.000000410 -0.000002504 -0.000000810 18 6 0.000000630 -0.000001578 -0.000000603 19 6 0.000001525 -0.000000393 -0.000000888 20 6 0.000000816 -0.000001246 -0.000000771 21 6 0.000000666 -0.000001862 -0.000001010 22 6 0.000000848 -0.000001601 -0.000000873 23 6 0.000001293 -0.000000682 -0.000000880 24 6 0.000001363 0.000000017 -0.000000856 25 6 0.000001040 -0.000000266 -0.000000663 26 6 -0.000000334 0.000000846 0.000000240 27 6 -0.000000077 0.000001734 0.000000540 28 6 -0.000000071 0.000002182 0.000000679 29 6 -0.000000542 0.000001855 0.000000665 30 6 -0.000000898 0.000000809 0.000000833 31 6 -0.000000653 0.000000292 0.000000490 32 1 -0.000002081 0.000002206 0.000001755 33 1 -0.000002071 0.000000899 0.000001594 34 1 0.000000364 0.000000469 -0.000000050 35 1 -0.000000007 -0.000001162 -0.000000244 36 1 0.000000289 -0.000003134 -0.000000934 37 1 0.000000428 -0.000002654 -0.000000889 38 1 0.000000839 -0.000002151 -0.000000936 39 1 0.000001655 0.000000715 -0.000000698 40 1 0.000001228 0.000000203 -0.000000586 41 1 0.000000358 0.000002086 0.000000313 42 1 -0.000000545 0.000002223 0.000000809 43 1 -0.000001114 0.000000448 0.000000725 44 1 -0.000001434 -0.000000649 0.000000674 45 1 -0.000001060 -0.000000528 0.000000490 46 1 0.000001569 0.000000141 -0.000000827 47 1 0.000001602 -0.000000970 -0.000001112 48 1 0.000001202 -0.000000007 -0.000000620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003134 RMS 0.000001172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000294 RMS 0.000000047 Search for a local minimum. Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 39 DE= -2.14D-11 DEPred=-2.26D-12 R= 9.46D+00 Trust test= 9.46D+00 RLast= 2.39D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00162 0.00242 0.00319 0.00379 0.00604 Eigenvalues --- 0.00797 0.00956 0.01249 0.01332 0.01622 Eigenvalues --- 0.01640 0.01805 0.01883 0.02043 0.02046 Eigenvalues --- 0.02123 0.02131 0.02151 0.02173 0.02174 Eigenvalues --- 0.02184 0.02208 0.02213 0.02216 0.02232 Eigenvalues --- 0.02238 0.02254 0.02261 0.02272 0.02327 Eigenvalues --- 0.02370 0.02447 0.03326 0.03386 0.03875 Eigenvalues --- 0.04462 0.04699 0.04901 0.05041 0.05424 Eigenvalues --- 0.05550 0.05649 0.05929 0.06538 0.06765 Eigenvalues --- 0.07603 0.08334 0.08858 0.09565 0.12670 Eigenvalues --- 0.15470 0.15618 0.15885 0.15973 0.15996 Eigenvalues --- 0.15999 0.16003 0.16008 0.16009 0.16022 Eigenvalues --- 0.16027 0.16087 0.16189 0.16476 0.16708 Eigenvalues --- 0.19255 0.19457 0.20521 0.22052 0.22178 Eigenvalues --- 0.22718 0.22970 0.23282 0.23496 0.24163 Eigenvalues --- 0.24480 0.24714 0.24901 0.24971 0.24997 Eigenvalues --- 0.25132 0.25292 0.26004 0.26103 0.26328 Eigenvalues --- 0.28251 0.29539 0.29909 0.29958 0.31673 Eigenvalues --- 0.33600 0.34107 0.34294 0.34496 0.34557 Eigenvalues --- 0.34633 0.34822 0.34972 0.35308 0.35396 Eigenvalues --- 0.35438 0.35484 0.35487 0.35530 0.35570 Eigenvalues --- 0.35749 0.36017 0.36437 0.37349 0.38548 Eigenvalues --- 0.38861 0.39891 0.41588 0.42266 0.42462 Eigenvalues --- 0.43004 0.43487 0.45209 0.45496 0.46512 Eigenvalues --- 0.46624 0.46820 0.46960 0.47238 0.47587 Eigenvalues --- 0.47920 0.49522 0.50002 0.50341 0.51385 Eigenvalues --- 0.52084 0.53345 0.53555 0.54860 0.58384 Eigenvalues --- 0.63434 0.67548 1.22665 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-1.52487530D-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= 1.62203737D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000756 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 3.29798 -0.00000 0.00000 -0.00000 -0.00000 3.29798 R2 3.23768 0.00000 0.00000 0.00000 0.00000 3.23768 R3 2.57114 -0.00000 0.00000 -0.00000 -0.00000 2.57114 R4 2.54162 0.00000 0.00000 0.00000 0.00000 2.54162 R5 2.65914 -0.00000 0.00000 0.00000 0.00000 2.65914 R6 1.83839 0.00000 0.00000 -0.00000 -0.00000 1.83839 R7 2.56787 0.00000 0.00000 0.00000 0.00000 2.56787 R8 2.55266 -0.00000 0.00000 -0.00000 -0.00000 2.55266 R9 2.73057 0.00000 0.00000 0.00000 0.00000 2.73057 R10 2.50544 0.00000 0.00000 0.00000 0.00000 2.50544 R11 2.56839 0.00000 0.00000 0.00000 0.00000 2.56839 R12 2.49712 -0.00000 0.00000 -0.00000 -0.00000 2.49712 R13 2.46813 -0.00000 0.00000 -0.00000 -0.00000 2.46813 R14 2.60553 0.00000 0.00000 0.00000 0.00000 2.60553 R15 2.20866 0.00000 0.00000 0.00000 0.00000 2.20866 R16 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04521 -0.00000 0.00000 -0.00000 -0.00000 2.04520 R18 2.92918 0.00000 0.00000 0.00000 0.00000 2.92918 R19 2.06507 -0.00000 0.00000 -0.00000 -0.00000 2.06507 R20 2.06461 0.00000 0.00000 0.00000 0.00000 2.06461 R21 2.95405 -0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.87267 -0.00000 0.00000 -0.00000 -0.00000 2.87267 R23 2.88869 -0.00000 0.00000 0.00000 0.00000 2.88869 R24 2.83458 -0.00000 0.00000 -0.00000 -0.00000 2.83458 R25 2.06816 -0.00000 0.00000 -0.00000 -0.00000 2.06816 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59863 -0.00000 0.00000 -0.00000 -0.00000 2.59863 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76622 -0.00000 0.00000 -0.00000 -0.00000 2.76622 R32 2.69228 0.00000 0.00000 0.00000 0.00000 2.69228 R33 2.65266 -0.00000 0.00000 -0.00000 -0.00000 2.65266 R34 2.65124 -0.00000 0.00000 -0.00000 -0.00000 2.65124 R35 2.61438 0.00000 0.00000 0.00000 0.00000 2.61438 R36 2.05200 0.00000 0.00000 -0.00000 -0.00000 2.05200 R37 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R38 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R39 2.65065 0.00000 0.00000 0.00000 0.00000 2.65065 R40 2.61734 0.00000 0.00000 -0.00000 -0.00000 2.61734 R41 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 R42 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R43 2.63753 -0.00000 0.00000 -0.00000 -0.00000 2.63753 R44 2.63832 -0.00000 0.00000 -0.00000 -0.00000 2.63832 R45 2.62073 0.00000 0.00000 0.00000 0.00000 2.62073 R46 2.04576 -0.00000 0.00000 -0.00000 -0.00000 2.04576 R47 2.62103 0.00000 0.00000 0.00000 0.00000 2.62103 R48 2.62828 0.00000 0.00000 0.00000 0.00000 2.62828 R49 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R50 2.61799 -0.00000 0.00000 -0.00000 -0.00000 2.61799 R51 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 A1 1.55895 0.00000 0.00000 -0.00000 -0.00000 1.55895 A2 1.86166 0.00000 0.00000 -0.00000 -0.00000 1.86166 A3 1.91421 0.00000 0.00000 0.00000 0.00000 1.91421 A4 2.10183 -0.00000 0.00000 0.00000 0.00000 2.10183 A5 2.26357 -0.00000 0.00000 -0.00000 -0.00000 2.26357 A6 1.77476 -0.00000 0.00000 -0.00000 -0.00000 1.77476 A7 1.77919 0.00000 0.00000 0.00000 0.00000 1.77919 A8 1.95605 0.00000 0.00000 0.00000 0.00000 1.95605 A9 2.02392 -0.00000 0.00000 -0.00000 -0.00000 2.02392 A10 2.11371 -0.00000 0.00000 -0.00000 -0.00000 2.11371 A11 2.14552 0.00000 0.00000 0.00000 0.00000 2.14552 A12 1.93262 0.00000 0.00000 0.00000 0.00000 1.93262 A13 2.14065 -0.00000 0.00000 -0.00000 -0.00000 2.14065 A14 2.20986 -0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95746 -0.00000 0.00000 0.00000 0.00000 1.95746 A16 1.90353 -0.00000 0.00000 -0.00000 -0.00000 1.90353 A17 1.86020 0.00000 0.00000 0.00000 0.00000 1.86020 A18 1.93026 -0.00000 0.00000 -0.00000 -0.00000 1.93026 A19 1.91651 0.00000 0.00000 0.00000 0.00000 1.91652 A20 1.89361 -0.00000 0.00000 -0.00000 -0.00000 1.89361 A21 1.91680 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1.98608 A40 2.13230 -0.00000 0.00000 -0.00000 -0.00000 2.13230 A41 2.16478 0.00000 0.00000 0.00000 0.00000 2.16478 A42 1.93259 0.00000 0.00000 0.00000 0.00000 1.93259 A43 2.10394 -0.00000 0.00000 -0.00000 -0.00000 2.10394 A44 2.24650 -0.00000 0.00000 0.00000 0.00000 2.24650 A45 1.99108 -0.00000 0.00000 -0.00000 -0.00000 1.99108 A46 2.08877 0.00000 0.00000 0.00000 0.00000 2.08877 A47 2.20329 -0.00000 0.00000 -0.00000 -0.00000 2.20329 A48 2.11593 -0.00000 0.00000 -0.00000 -0.00000 2.11593 A49 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A50 2.06984 0.00000 0.00000 -0.00000 -0.00000 2.06984 A51 2.11182 0.00000 0.00000 0.00000 0.00000 2.11182 A52 2.09534 0.00000 0.00000 0.00000 0.00000 2.09534 A53 2.07597 -0.00000 0.00000 -0.00000 -0.00000 2.07597 A54 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A55 2.10185 0.00000 0.00000 0.00000 0.00000 2.10185 A56 2.08802 0.00000 0.00000 0.00000 0.00000 2.08802 A57 2.09662 0.00000 0.00000 0.00000 0.00000 2.09662 A58 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A59 2.08667 -0.00000 0.00000 -0.00000 -0.00000 2.08667 A60 2.09454 -0.00000 0.00000 -0.00000 -0.00000 2.09454 A61 2.08808 -0.00000 0.00000 -0.00000 -0.00000 2.08808 A62 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A63 2.11017 0.00000 0.00000 0.00000 0.00000 2.11017 A64 2.07930 -0.00000 0.00000 0.00000 0.00000 2.07930 A65 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A66 2.10329 -0.00000 0.00000 -0.00000 -0.00000 2.10329 A67 2.13641 -0.00000 0.00000 -0.00000 -0.00000 2.13641 A68 2.04284 0.00000 0.00000 0.00000 0.00000 2.04284 A69 2.09352 0.00000 0.00000 -0.00000 -0.00000 2.09352 A70 2.08774 0.00000 0.00000 0.00000 0.00000 2.08774 A71 2.10188 -0.00000 0.00000 -0.00000 -0.00000 2.10188 A72 2.07149 0.00000 0.00000 0.00000 0.00000 2.07149 A73 2.07487 0.00000 0.00000 0.00000 0.00000 2.07487 A74 2.13683 -0.00000 0.00000 -0.00000 -0.00000 2.13683 A75 2.06340 -0.00000 0.00000 -0.00000 -0.00000 2.06340 A76 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A77 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A78 2.08090 -0.00000 0.00000 -0.00000 -0.00000 2.08090 A79 2.12110 -0.00000 0.00000 -0.00000 -0.00000 2.12110 A80 2.08118 0.00000 0.00000 0.00000 0.00000 2.08118 A81 2.08188 -0.00000 0.00000 -0.00000 -0.00000 2.08188 A82 2.05232 -0.00000 0.00000 -0.00000 -0.00000 2.05232 A83 2.14889 0.00000 0.00000 0.00000 0.00000 2.14889 A84 3.13996 0.00000 0.00000 -0.00000 -0.00000 3.13996 A85 3.14334 0.00000 0.00000 0.00000 0.00000 3.14334 D1 -0.00059 -0.00000 0.00000 -0.00000 -0.00000 -0.00059 D2 3.13396 -0.00000 0.00000 -0.00000 -0.00000 3.13396 D3 0.00467 0.00000 0.00000 0.00000 0.00000 0.00467 D4 -3.11987 0.00000 0.00000 -0.00000 -0.00000 -3.11987 D5 1.18123 0.00000 0.00000 -0.00000 -0.00000 1.18123 D6 -0.93017 -0.00000 0.00000 -0.00000 -0.00000 -0.93017 D7 -3.03132 -0.00000 0.00000 -0.00000 -0.00000 -3.03132 D8 0.01006 -0.00000 0.00000 -0.00000 -0.00000 0.01006 D9 3.06934 -0.00000 0.00000 -0.00000 -0.00000 3.06934 D10 -0.01253 -0.00000 0.00000 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3.13968 -0.00000 0.00000 -0.00000 -0.00000 3.13968 D30 0.94862 0.00000 0.00000 0.00001 0.00001 0.94862 D31 3.06899 0.00000 0.00000 0.00001 0.00001 3.06900 D32 -1.09214 0.00000 0.00000 0.00001 0.00001 -1.09213 D33 3.07772 0.00000 0.00000 0.00001 0.00001 3.07773 D34 -1.08509 0.00000 0.00000 0.00001 0.00001 -1.08509 D35 1.03696 0.00000 0.00000 0.00001 0.00001 1.03697 D36 -1.11619 0.00000 0.00000 0.00001 0.00001 -1.11618 D37 1.00419 0.00000 0.00000 0.00001 0.00001 1.00419 D38 3.12624 0.00000 0.00000 0.00001 0.00001 3.12625 D39 -1.01123 0.00000 0.00000 0.00000 0.00000 -1.01123 D40 1.12826 0.00000 0.00000 0.00000 0.00000 1.12826 D41 -3.09637 0.00000 0.00000 0.00000 0.00000 -3.09637 D42 -3.12511 0.00000 0.00000 0.00000 0.00000 -3.12511 D43 -0.98562 0.00000 0.00000 0.00000 0.00000 -0.98561 D44 1.07294 0.00000 0.00000 0.00000 0.00000 1.07294 D45 1.04836 0.00000 0.00000 0.00000 0.00000 1.04836 D46 -3.09533 0.00000 0.00000 0.00000 0.00000 -3.09533 D47 -1.03677 0.00000 0.00000 0.00000 0.00000 -1.03677 D48 -0.03643 0.00000 0.00000 -0.00000 -0.00000 -0.03643 D49 -3.13832 0.00000 0.00000 -0.00000 -0.00000 -3.13832 D50 2.03779 -0.00000 0.00000 -0.00000 -0.00000 2.03779 D51 -1.06410 -0.00000 0.00000 0.00000 0.00000 -1.06410 D52 -2.13490 0.00000 0.00000 -0.00000 -0.00000 -2.13490 D53 1.04640 0.00000 0.00000 0.00000 0.00000 1.04640 D54 1.01358 0.00000 0.00000 0.00000 0.00000 1.01358 D55 3.11177 0.00000 0.00000 0.00000 0.00000 3.11177 D56 -1.07523 0.00000 0.00000 0.00000 0.00000 -1.07522 D57 -1.13065 -0.00000 0.00000 0.00000 0.00000 -1.13065 D58 0.96754 -0.00000 0.00000 0.00000 0.00000 0.96754 D59 3.06372 -0.00000 0.00000 0.00000 0.00000 3.06372 D60 3.08543 0.00000 0.00000 0.00000 0.00000 3.08543 D61 -1.09957 0.00000 0.00000 0.00000 0.00000 -1.09956 D62 0.99662 0.00000 0.00000 0.00000 0.00000 0.99662 D63 2.31056 0.00000 0.00000 0.00000 0.00000 2.31057 D64 -0.83880 -0.00000 0.00000 0.00000 0.00000 -0.83880 D65 -1.82549 0.00000 0.00000 0.00000 0.00000 -1.82549 D66 1.30834 0.00000 0.00000 0.00000 0.00000 1.30834 D67 0.25356 0.00000 0.00000 0.00000 0.00000 0.25357 D68 -2.89580 -0.00000 0.00000 0.00000 0.00000 -2.89580 D69 -0.00782 -0.00000 0.00000 -0.00000 -0.00000 -0.00782 D70 -3.13929 -0.00000 0.00000 -0.00000 -0.00000 -3.13929 D71 3.11496 -0.00000 0.00000 0.00000 0.00000 3.11496 D72 -0.01651 0.00000 0.00000 0.00000 0.00000 -0.01651 D73 3.00488 0.00000 0.00000 0.00001 0.00001 3.00488 D74 -0.13937 0.00000 0.00000 0.00001 0.00001 -0.13937 D75 -0.14735 0.00000 0.00000 0.00001 0.00001 -0.14734 D76 2.99158 0.00000 0.00000 0.00000 0.00000 2.99159 D77 3.13344 -0.00000 0.00000 0.00000 0.00000 3.13344 D78 -0.01994 0.00000 0.00000 0.00000 0.00000 -0.01994 D79 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D80 3.12427 0.00000 0.00000 0.00000 0.00000 3.12427 D81 -3.13484 0.00000 0.00000 -0.00000 -0.00000 -3.13484 D82 0.00047 0.00000 0.00000 -0.00000 -0.00000 0.00047 D83 0.00416 -0.00000 0.00000 -0.00000 -0.00000 0.00416 D84 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D85 0.00279 0.00000 0.00000 -0.00000 -0.00000 0.00279 D86 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D87 -3.12714 -0.00000 0.00000 -0.00000 -0.00000 -3.12714 D88 0.00912 -0.00000 0.00000 -0.00000 -0.00000 0.00912 D89 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D90 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D91 0.00540 -0.00000 0.00000 -0.00000 -0.00000 0.00540 D92 -3.13491 -0.00000 0.00000 -0.00000 -0.00000 -3.13491 D93 3.14013 -0.00000 0.00000 -0.00000 -0.00000 3.14013 D94 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D95 -0.00275 -0.00000 0.00000 0.00000 0.00000 -0.00275 D96 3.14041 0.00000 0.00000 0.00000 0.00000 3.14041 D97 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D98 -3.13534 0.00000 0.00000 0.00000 0.00000 -3.13534 D99 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D100 0.00469 0.00000 0.00000 0.00000 0.00000 0.00469 D101 -3.10389 0.00000 0.00000 0.00000 0.00000 -3.10389 D102 0.02625 0.00000 0.00000 0.00000 0.00000 0.02625 D103 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D104 3.13020 0.00000 0.00000 0.00000 0.00000 3.13020 D105 -0.02370 -0.00000 0.00000 0.00000 0.00000 -0.02370 D106 3.10266 -0.00000 0.00000 -0.00000 -0.00000 3.10266 D107 -3.12688 -0.00000 0.00000 0.00000 0.00000 -3.12688 D108 -0.00052 -0.00000 0.00000 -0.00000 -0.00000 -0.00052 D109 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D110 0.00069 0.00000 0.00000 -0.00000 -0.00000 0.00069 D111 0.01069 -0.00000 0.00000 -0.00000 -0.00000 0.01069 D112 -3.12936 0.00000 0.00000 0.00000 0.00000 -3.12936 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D115 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D116 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D117 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D118 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D119 -3.13942 -0.00000 0.00000 0.00000 0.00000 -3.13942 D120 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D121 3.12684 -0.00000 0.00000 -0.00000 -0.00000 3.12684 D122 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D123 -0.01266 -0.00000 0.00000 -0.00000 -0.00000 -0.01266 D124 -3.13926 0.00000 0.00000 0.00000 0.00000 -3.13926 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.762067D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.939809 8.026658 6.699296 2 9 0 -2.031144 10.798000 2.879479 3 9 0 2.339233 9.531543 -0.080903 4 8 0 1.112800 8.395458 4.405360 5 7 0 1.139357 11.166639 5.049075 6 7 0 2.191806 10.892257 5.863663 7 7 0 2.720424 12.545352 4.390358 8 7 0 -0.473034 7.344733 6.497175 9 7 0 3.686975 4.179645 12.063185 10 6 0 3.102580 11.749381 5.423623 11 6 0 1.479732 12.142508 4.179300 12 6 0 -0.070630 10.380659 5.126950 13 6 0 -0.040781 9.164870 4.165887 14 6 0 -1.326516 8.300509 4.374252 15 6 0 -1.317393 7.078312 3.456178 16 6 0 -1.448521 7.870898 5.806223 17 6 0 -2.169813 7.337051 8.065666 18 6 0 -0.857197 7.037961 7.785337 19 6 0 2.914966 4.669665 11.335235 20 6 0 0.108893 6.436348 8.705938 21 6 0 -0.193319 6.260269 10.065391 22 6 0 0.719795 5.682359 10.929235 23 6 0 1.971644 5.265407 10.449239 24 6 0 2.286409 5.440955 9.093668 25 6 0 1.363895 6.019255 8.237591 26 6 0 0.049699 9.655052 2.729785 27 6 0 1.163336 9.349901 1.945733 28 6 0 1.254515 9.840527 0.651797 29 6 0 0.270120 10.638351 0.087717 30 6 0 -0.845346 10.949972 0.857794 31 6 0 -0.934160 10.458125 2.149879 32 1 0 4.083095 11.803816 5.876040 33 1 0 0.795930 12.522814 3.431568 34 1 0 1.005849 7.999428 5.287476 35 1 0 -2.193025 8.923966 4.132942 36 1 0 -2.718644 7.176200 8.982333 37 1 0 -1.151394 6.589213 10.456549 38 1 0 0.477421 5.552881 11.978703 39 1 0 3.253748 5.120265 8.721612 40 1 0 1.605877 6.149304 7.188393 41 1 0 1.956463 8.738950 2.357611 42 1 0 0.379184 11.004490 -0.926503 43 1 0 -1.645886 11.570371 0.471084 44 1 0 -0.927772 11.022365 4.908537 45 1 0 -0.151391 10.034143 6.159936 46 1 0 -0.427592 6.473148 3.644144 47 1 0 -2.201492 6.458723 3.623633 48 1 0 -1.308246 7.384311 2.406796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.805935 0.000000 3 F 8.723764 5.428441 0.000000 4 O 4.671380 4.240861 4.787629 0.000000 5 N 5.405766 3.859419 5.516332 2.845086 0.000000 6 N 5.936617 5.171803 6.100094 3.086245 1.358856 7 N 7.601844 5.283313 5.405601 4.450426 2.198757 8 N 2.567266 5.238366 7.480782 2.827469 4.393604 9 N 9.353345 12.682269 13.339344 9.112724 10.222826 10 C 7.210858 5.808004 5.983420 4.030494 2.081855 11 C 6.543924 3.977874 5.070030 3.771753 1.350809 12 C 4.030606 3.011464 5.800877 2.421202 1.444956 13 C 4.014729 2.878108 4.882023 1.407157 2.485925 14 C 2.843156 2.994713 5.899285 2.441362 3.840653 15 C 3.748253 3.831201 5.648026 2.922611 5.028653 16 C 1.745217 4.180096 7.194656 2.966133 4.258203 17 C 1.713306 6.236500 9.566288 5.029275 5.892043 18 C 2.548387 6.291541 8.849455 4.141006 5.340350 19 C 8.187779 11.555098 12.421656 8.071710 9.212994 20 C 3.981242 7.586264 9.579313 4.831244 6.067138 21 C 4.689769 8.695167 10.957296 6.188774 7.142263 22 C 6.064719 9.926531 11.775480 7.076461 8.051685 23 C 6.768231 10.194762 11.367451 6.860270 8.042326 24 C 6.303351 9.271211 10.045321 5.664511 7.103374 25 C 4.991782 7.941792 9.082115 4.516125 6.059094 26 C 5.229325 2.378792 3.627284 2.350385 2.975123 27 C 6.417409 3.629542 2.350102 2.638803 3.596088 28 C 7.579889 4.083489 1.344965 4.024617 4.594333 29 C 7.799844 3.621497 2.352591 4.937886 5.064556 30 C 6.859715 2.348708 3.610351 4.790105 4.642502 31 C 5.534605 1.360590 4.068175 3.678564 3.634116 32 H 8.016599 6.882947 6.609800 4.754204 3.123373 33 H 6.696955 3.357399 4.864868 4.252498 2.138570 34 H 4.190727 4.780563 5.739755 0.972834 3.178975 35 H 2.819401 2.260394 6.218280 3.358871 4.119909 36 H 2.446314 7.129861 10.642932 6.092227 6.802815 37 H 4.402457 8.712051 11.483888 6.708649 7.445880 38 H 6.757897 10.798150 12.834727 8.114153 8.942717 39 H 7.134216 9.710679 9.888377 5.825855 7.383551 40 H 4.942362 7.307876 8.051088 3.610209 5.474302 41 H 6.582634 4.518080 2.592502 2.241212 3.715551 42 H 8.833799 4.509748 2.593530 5.981137 6.025918 43 H 7.281673 2.558388 4.510286 5.759249 5.373879 44 H 4.028569 2.320527 6.147389 3.364187 2.076917 45 H 3.477956 3.857245 6.738240 2.713301 2.045138 46 H 4.249539 4.675515 5.557435 2.578281 5.143735 47 H 3.530330 4.405918 6.616948 3.917470 5.946228 48 H 4.636827 3.521262 4.909517 3.298203 5.222873 6 7 8 9 10 6 N 0.000000 7 N 2.276573 0.000000 8 N 4.481923 6.456259 0.000000 9 N 9.258982 11.392609 7.635700 0.000000 10 C 1.325822 1.359135 5.773946 10.085941 0.000000 11 C 2.215233 1.321418 5.674899 11.420803 2.082432 12 C 2.433741 3.608108 3.355039 10.034117 3.468526 13 C 3.294048 4.370617 2.989087 10.055642 4.259379 14 C 4.616719 5.864868 2.479666 10.061625 5.710761 15 C 5.714599 6.860406 3.167267 10.369500 6.725019 16 C 4.731162 6.421471 1.306078 8.896529 5.991789 17 C 6.042518 8.034220 2.310688 7.762173 7.365268 18 C 5.276822 7.393011 1.378787 6.864361 6.592041 19 C 8.317554 10.502171 6.483930 1.168772 9.225223 20 C 5.680861 7.922390 2.458137 5.400600 6.925610 21 C 6.693180 8.955342 3.739849 4.834962 7.908180 22 C 7.414167 9.688142 4.881545 3.513993 8.532185 23 C 7.262054 9.500963 5.091057 2.593465 8.281169 24 C 6.337080 8.531234 4.240363 3.517174 7.343815 25 C 5.483350 7.696189 2.856615 4.839011 6.616328 26 C 3.992555 4.271312 4.450174 11.415875 4.578543 27 C 4.334373 4.314119 5.235841 11.638863 4.649074 28 C 5.398907 4.841674 6.586490 12.968508 5.461629 29 C 6.092528 5.305974 7.244401 14.028599 6.142402 30 C 5.855455 5.266779 6.703654 13.854243 6.088675 31 C 4.873636 4.767835 5.367013 12.611416 5.355372 32 H 2.099539 2.148022 6.405274 9.826782 1.081228 33 H 3.243806 2.150225 6.149856 12.347932 3.144378 34 H 3.179142 4.940649 2.019676 8.227357 4.298484 35 H 5.108455 6.109229 3.322942 10.953160 6.139402 36 H 6.902732 8.916136 3.353682 7.713815 8.213711 37 H 7.126554 9.341586 4.087496 5.638892 8.369825 38 H 8.297095 10.559768 5.844763 3.492012 9.394528 39 H 6.527748 8.612556 4.877016 3.498365 7.405726 40 H 4.959217 7.069699 2.495738 5.654566 6.059324 41 H 4.121228 4.382282 4.998228 10.861864 4.447101 42 H 7.028837 6.010380 8.320522 15.041674 6.949521 43 H 6.653392 5.947769 7.452876 14.745814 6.863498 44 H 3.265113 3.987146 4.031814 10.922805 4.127663 45 H 2.512909 4.205341 2.729488 9.157322 3.751336 46 H 5.596073 6.880298 2.983540 9.647282 6.592973 47 H 6.631367 7.865124 3.468404 10.540126 7.704817 48 H 6.042018 6.841129 4.174967 11.334371 6.900034 11 12 13 14 15 11 C 0.000000 12 C 2.530963 0.000000 13 C 3.343421 1.550057 0.000000 14 C 4.761721 2.543782 1.563218 0.000000 15 C 5.830342 3.905303 2.546988 1.528629 0.000000 16 C 5.428462 2.942600 2.519285 1.499997 2.483565 17 C 7.177425 4.722940 4.804370 3.907165 4.694778 18 C 6.672417 4.342734 4.276762 3.667396 4.353737 19 C 10.445606 8.948298 8.963417 8.923479 9.262503 20 C 7.411472 5.329069 5.298990 4.929402 5.477809 21 C 8.487986 6.432796 6.577546 6.151080 6.753845 22 C 9.374041 7.507683 7.645209 7.349143 7.870539 23 C 9.319262 7.659207 7.663953 7.549515 7.937713 24 C 8.349405 6.759524 6.600484 6.595694 6.888369 25 C 7.346930 5.545791 5.333552 5.231427 5.583262 26 C 3.214580 2.507466 1.520150 2.536341 3.006023 27 C 3.589928 3.564447 2.532434 3.632945 3.687218 28 C 4.218189 4.698378 3.805672 4.784354 4.702031 29 C 4.524013 5.057310 4.347330 5.137035 5.151758 30 C 4.226172 4.376071 3.844138 4.429069 4.686596 31 C 3.575272 3.100748 2.556350 3.123633 3.643682 32 H 3.125882 4.454205 5.186039 6.617584 7.573070 33 H 1.082276 2.866021 3.537668 4.818847 5.840320 34 H 4.314827 2.618174 1.926564 2.522807 3.098316 35 H 4.883678 2.759451 2.165936 1.094425 2.152017 36 H 8.084535 5.669613 5.858661 4.943329 5.701883 37 H 8.784404 6.629309 6.887662 6.320881 7.019399 38 H 10.259557 8.399662 8.622940 8.284403 8.842043 39 H 8.549365 7.186434 6.925849 7.070525 7.242519 40 H 6.707388 4.996458 4.576097 4.598479 4.830941 41 H 3.889734 3.804413 2.727683 3.877760 3.831801 42 H 5.345607 6.102114 5.430747 6.190228 6.123817 43 H 4.883409 5.057068 4.691947 5.101834 5.403451 44 H 2.753649 1.092787 2.188280 2.802312 4.220983 45 H 3.320946 1.092545 2.178095 2.752285 4.172145 46 H 6.005490 4.194613 2.768972 2.163417 1.092383 47 H 6.794526 4.709789 3.505131 2.172829 1.092503 48 H 5.792670 4.231907 2.805577 2.170400 1.093125 16 17 18 19 20 16 C 0.000000 17 C 2.431118 0.000000 18 C 2.227182 1.375136 0.000000 19 C 7.736787 6.607572 5.695596 0.000000 20 C 3.590518 2.532532 1.463822 4.231833 0.000000 21 C 4.723364 3.010795 2.498836 3.715368 1.403726 22 C 5.978005 4.391795 3.769437 2.451359 2.425849 23 C 6.328010 5.208147 4.270909 1.424694 2.807141 24 C 5.537294 4.950746 3.760907 2.452466 2.425432 25 C 4.153290 3.775346 2.485065 3.717877 1.402977 26 C 3.859059 6.226635 5.764567 10.349763 6.788075 27 C 4.890054 7.253622 6.597621 10.636520 7.436466 28 C 6.144424 8.541596 7.949912 11.984604 8.818735 29 C 6.581325 8.972152 8.572456 13.004886 9.589399 30 C 5.859306 8.170730 7.955805 12.781196 9.103667 31 C 4.508565 6.801799 6.592559 11.519236 7.761737 32 H 6.787598 7.990326 7.124975 9.058887 7.253435 33 H 5.684793 7.560597 7.195259 11.341526 8.083073 34 H 2.511882 4.271055 3.261084 7.162921 3.864406 35 H 2.112607 4.240891 4.322203 9.801207 5.692044 36 H 3.490486 1.080448 2.217407 6.599730 2.935770 37 H 4.832860 2.704212 2.724573 4.581707 2.162482 38 H 6.868913 5.050047 4.644458 2.671282 3.409885 39 H 6.178739 5.895712 4.631851 2.673730 3.409169 40 H 3.768770 4.054157 2.685664 4.593401 2.150884 41 H 4.923449 7.181460 6.345885 9.903309 7.001196 42 H 7.647843 10.040249 9.651847 14.032477 10.664188 43 H 6.495287 8.710520 8.640779 13.654701 9.861555 44 H 3.317945 5.009158 4.914919 9.819667 6.043714 45 H 2.547015 3.870418 3.480977 8.060018 4.415202 46 H 2.769582 4.830270 4.201554 8.577768 5.090278 47 H 2.706455 4.528147 4.411624 9.425904 5.582849 48 H 3.436939 5.724276 5.408522 10.243136 6.525804 21 22 23 24 25 21 C 0.000000 22 C 1.383468 0.000000 23 C 2.413329 1.404055 0.000000 24 C 2.786499 2.425255 1.402664 0.000000 25 C 2.413267 2.788065 2.414339 1.385038 0.000000 26 C 8.086700 9.135770 9.085859 7.953647 6.729195 27 C 8.792906 9.713439 9.468161 8.223998 7.121862 28 C 10.174980 11.099640 10.836783 9.575293 8.494608 29 C 10.905794 11.929064 11.795120 10.591766 9.431481 30 C 10.353661 11.473070 11.499806 10.391669 9.146263 31 C 8.990337 10.130182 10.212120 9.152064 7.876856 32 H 8.159001 8.620835 8.253676 7.353042 6.814112 33 H 9.176366 10.149514 10.163659 9.188778 8.106586 34 H 5.224093 6.105741 5.920425 4.761588 3.571059 35 H 6.803532 8.073545 8.403876 7.536943 6.159316 36 H 2.896413 4.224317 5.272736 5.298493 4.308165 37 H 1.085871 2.132408 3.392032 3.872264 3.402250 38 H 2.147337 1.084848 2.157453 3.407109 3.872888 39 H 3.871386 3.407414 2.156282 1.084902 2.148024 40 H 3.395076 3.872606 3.398261 2.143585 1.084567 41 H 8.377069 9.183944 8.805690 7.507337 6.505540 42 H 11.985705 12.999985 12.840581 11.618703 10.478685 43 H 11.061548 12.232663 12.345148 11.286348 10.009610 44 H 7.057628 8.214556 8.499915 7.681043 6.431597 45 H 5.431064 6.514845 6.756200 5.970514 4.767816 46 H 6.429044 7.417168 7.316029 6.174831 4.951282 47 H 6.750436 7.906230 8.088755 7.148314 5.847540 48 H 7.820525 8.924212 8.940265 7.836609 6.557583 26 27 28 29 30 26 C 0.000000 27 C 1.395723 0.000000 28 C 2.409153 1.386830 0.000000 29 C 2.827717 2.431082 1.386991 0.000000 30 C 2.445869 2.789021 2.383846 1.390823 0.000000 31 C 1.396136 2.381035 2.723229 2.394845 1.385383 32 H 5.548368 5.476678 6.256843 7.028639 7.085293 33 H 3.045229 3.522793 3.889999 3.874146 3.433938 34 H 3.193289 3.607746 4.994097 5.877304 5.635133 35 H 2.744658 4.028705 4.984375 5.036869 4.080139 36 H 7.273430 8.325172 9.606376 10.001669 9.151980 37 H 8.399099 9.241935 10.606253 11.221804 10.547321 38 H 10.126857 10.749342 12.136169 12.934471 12.431932 39 H 8.168979 8.256646 9.560321 10.672182 10.612620 40 H 5.881424 6.158341 7.515030 8.506197 8.314530 41 H 2.147907 1.082569 2.148489 3.406449 3.871460 42 H 3.911264 3.406214 2.147567 1.083787 2.164754 43 H 3.412504 3.872570 3.381914 2.164881 1.084114 44 H 2.751719 3.993504 4.927368 4.982240 4.052229 45 H 3.456889 4.467236 5.688027 6.116745 5.425221 46 H 3.344902 3.700184 4.808624 5.521222 5.289633 47 H 4.010404 4.743030 5.675597 6.006735 5.446129 48 H 2.665446 3.191370 3.959894 4.296294 3.915051 31 32 33 34 35 31 C 0.000000 32 H 6.392809 0.000000 33 H 2.983099 4.159069 0.000000 34 H 4.433209 4.928409 4.893821 0.000000 35 H 2.805517 7.121911 4.730485 3.524275 0.000000 36 H 7.787030 8.793608 8.470508 5.310511 5.181462 37 H 9.166048 8.693274 9.399470 5.775960 6.820856 38 H 11.075187 9.450798 11.033356 7.144043 8.947149 39 H 9.445582 7.311290 9.424605 5.013574 8.074118 40 H 7.099603 6.311291 7.442539 2.719647 5.609474 41 H 3.369632 5.127895 4.100957 3.167755 4.517110 42 H 3.389324 7.786685 4.633764 6.930847 6.045066 43 H 2.135883 7.879674 3.953995 6.555987 4.551046 44 H 2.815778 5.162897 2.721017 3.608411 2.570154 45 H 4.107681 4.598175 3.812465 2.498090 3.083742 46 H 4.285963 7.331008 6.175812 2.661733 3.059769 47 H 4.446718 8.552157 6.767173 3.928000 2.517318 48 H 3.107134 7.786799 5.646408 3.745894 2.476480 36 37 38 39 40 36 H 0.000000 37 H 2.230278 0.000000 38 H 4.672070 2.458450 0.000000 39 H 6.321734 4.957125 4.301604 0.000000 40 H 4.793144 4.298477 4.957440 2.474906 0.000000 41 H 8.257467 8.937166 10.242266 7.434941 5.492325 42 H 11.065142 12.304926 14.009784 11.660761 9.535678 43 H 9.638511 11.169868 13.158416 11.562072 9.224108 44 H 5.881838 7.105158 9.048595 8.176762 5.946751 45 H 4.767028 5.597181 7.371240 6.504104 4.386080 46 H 5.851449 6.851731 8.433908 6.415858 4.098972 47 H 5.431195 6.914367 8.820676 7.585546 5.224875 48 H 6.728315 8.090446 9.907783 8.112620 5.734199 41 42 43 44 45 41 H 0.000000 42 H 4.290208 0.000000 43 H 4.955083 2.524754 0.000000 44 H 4.476608 5.979645 4.528464 0.000000 45 H 4.536325 7.172217 6.079189 1.773513 0.000000 46 H 3.531677 6.486506 6.126519 4.748078 4.368773 47 H 4.908242 6.930197 6.031269 4.909192 4.839356 48 H 3.534939 5.202307 4.624292 4.431581 4.737719 46 47 48 46 H 0.000000 47 H 1.774078 0.000000 48 H 1.771102 1.770677 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): 0.2372763 0.0718538 0.0647782 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 3123.9163401840 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 : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-22563.chk" B after Tr= -0.000004 -0.000001 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3059 749. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2405. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2199 1149. Error on total polarization charges = 0.00496 SCF Done: E(RM06L) = -1795.27804796 A.U. after 2 cycles NFock= 2 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 0.000000107 -0.000002478 -0.000000736 2 9 -0.000000835 -0.000000667 0.000000291 3 9 0.000000369 0.000003126 0.000000564 4 8 0.000000280 0.000000845 0.000000077 5 7 -0.000001916 0.000001077 0.000000454 6 7 -0.000001304 0.000000638 0.000001523 7 7 -0.000003018 0.000001518 0.000001593 8 7 0.000000539 -0.000000870 -0.000000500 9 7 0.000001843 -0.000000238 -0.000000818 10 6 -0.000001880 0.000002111 0.000001439 11 6 -0.000001556 0.000001430 0.000001524 12 6 -0.000001227 -0.000000293 0.000000566 13 6 -0.000000254 0.000000205 0.000000072 14 6 0.000000279 -0.000000614 -0.000000324 15 6 0.000001225 -0.000000347 -0.000000762 16 6 0.000000351 -0.000001250 -0.000000544 17 6 0.000000356 -0.000002477 -0.000000773 18 6 0.000000685 -0.000001598 -0.000000662 19 6 0.000001113 -0.000000138 -0.000001265 20 6 0.000000856 -0.000001276 -0.000000747 21 6 0.000000716 -0.000001897 -0.000000955 22 6 0.000000998 -0.000001661 -0.000000928 23 6 0.000001451 -0.000000767 -0.000000778 24 6 0.000001314 0.000000000 -0.000000667 25 6 0.000001086 -0.000000293 -0.000000601 26 6 -0.000000349 0.000000883 0.000000182 27 6 -0.000000091 0.000001723 0.000000589 28 6 -0.000000047 0.000002163 0.000000702 29 6 -0.000000593 0.000001890 0.000000628 30 6 -0.000000918 0.000000789 0.000000893 31 6 -0.000000717 0.000000312 0.000000544 32 1 -0.000002129 0.000002180 0.000001767 33 1 -0.000002089 0.000000868 0.000001625 34 1 0.000000373 0.000000470 -0.000000051 35 1 -0.000000008 -0.000001172 -0.000000247 36 1 0.000000281 -0.000003124 -0.000000929 37 1 0.000000446 -0.000002647 -0.000000880 38 1 0.000000839 -0.000002129 -0.000001005 39 1 0.000001588 0.000000738 -0.000000693 40 1 0.000001226 0.000000204 -0.000000591 41 1 0.000000376 0.000002083 0.000000307 42 1 -0.000000529 0.000002218 0.000000804 43 1 -0.000001093 0.000000443 0.000000707 44 1 -0.000001468 -0.000000592 0.000000664 45 1 -0.000001052 -0.000000562 0.000000493 46 1 0.000001566 0.000000143 -0.000000826 47 1 0.000001608 -0.000000963 -0.000001108 48 1 0.000001201 -0.000000005 -0.000000614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003126 RMS 0.000001179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000614 RMS 0.000000075 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 40 DE= 4.05D-11 DEPred=-1.76D-12 R=-2.30D+01 Trust test=-2.30D+01 RLast= 2.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00161 0.00243 0.00318 0.00378 0.00608 Eigenvalues --- 0.00795 0.00956 0.01249 0.01332 0.01622 Eigenvalues --- 0.01639 0.01805 0.01884 0.02043 0.02046 Eigenvalues --- 0.02123 0.02131 0.02151 0.02173 0.02174 Eigenvalues --- 0.02184 0.02208 0.02213 0.02216 0.02232 Eigenvalues --- 0.02238 0.02254 0.02261 0.02272 0.02327 Eigenvalues --- 0.02370 0.02447 0.03324 0.03388 0.03875 Eigenvalues --- 0.04466 0.04700 0.04904 0.05041 0.05425 Eigenvalues --- 0.05549 0.05648 0.05928 0.06538 0.06765 Eigenvalues --- 0.07592 0.08334 0.08857 0.09568 0.12669 Eigenvalues --- 0.15465 0.15594 0.15861 0.15968 0.15996 Eigenvalues --- 0.15999 0.16003 0.16008 0.16011 0.16021 Eigenvalues --- 0.16026 0.16086 0.16190 0.16468 0.16712 Eigenvalues --- 0.19249 0.19478 0.20530 0.22053 0.22170 Eigenvalues --- 0.22689 0.22972 0.23289 0.23489 0.24166 Eigenvalues --- 0.24470 0.24711 0.24896 0.24975 0.24996 Eigenvalues --- 0.25135 0.25287 0.26008 0.26101 0.26320 Eigenvalues --- 0.28245 0.29534 0.29909 0.29955 0.31633 Eigenvalues --- 0.33607 0.34091 0.34286 0.34491 0.34558 Eigenvalues --- 0.34634 0.34826 0.34973 0.35308 0.35397 Eigenvalues --- 0.35442 0.35476 0.35487 0.35526 0.35551 Eigenvalues --- 0.35727 0.36013 0.36421 0.37396 0.38539 Eigenvalues --- 0.38903 0.39890 0.41548 0.42250 0.42401 Eigenvalues --- 0.42995 0.43427 0.45211 0.45569 0.46513 Eigenvalues --- 0.46623 0.46846 0.46964 0.47241 0.47599 Eigenvalues --- 0.47933 0.49525 0.49958 0.50258 0.52010 Eigenvalues --- 0.52461 0.53315 0.53554 0.54838 0.58290 Eigenvalues --- 0.63291 0.67203 1.22549 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-2.92798755D-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= 1.61426046D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000458 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 3.29798 -0.00000 0.00000 -0.00000 -0.00000 3.29798 R2 3.23768 0.00000 0.00000 0.00000 0.00000 3.23768 R3 2.57114 -0.00000 0.00000 -0.00000 -0.00000 2.57114 R4 2.54162 0.00000 0.00000 0.00000 0.00000 2.54162 R5 2.65914 0.00000 0.00000 0.00000 0.00000 2.65914 R6 1.83839 0.00000 0.00000 0.00000 0.00000 1.83839 R7 2.56787 0.00000 0.00000 0.00000 0.00000 2.56787 R8 2.55266 -0.00000 0.00000 -0.00000 -0.00000 2.55266 R9 2.73057 0.00000 0.00000 0.00000 0.00000 2.73057 R10 2.50544 0.00000 0.00000 0.00000 0.00000 2.50544 R11 2.56839 -0.00000 0.00000 -0.00000 -0.00000 2.56839 R12 2.49712 -0.00000 0.00000 -0.00000 -0.00000 2.49712 R13 2.46813 0.00000 0.00000 0.00000 0.00000 2.46813 R14 2.60553 -0.00000 0.00000 -0.00000 -0.00000 2.60553 R15 2.20866 0.00000 0.00000 0.00000 0.00000 2.20866 R16 2.04322 0.00000 0.00000 0.00000 0.00000 2.04323 R17 2.04520 -0.00000 0.00000 -0.00000 -0.00000 2.04520 R18 2.92918 -0.00000 0.00000 -0.00000 -0.00000 2.92918 R19 2.06507 -0.00000 0.00000 -0.00000 -0.00000 2.06507 R20 2.06461 0.00000 0.00000 0.00000 0.00000 2.06461 R21 2.95405 -0.00000 0.00000 0.00000 0.00000 2.95405 R22 2.87267 -0.00000 0.00000 -0.00000 -0.00000 2.87267 R23 2.88869 -0.00000 0.00000 -0.00000 -0.00000 2.88869 R24 2.83458 -0.00000 0.00000 -0.00000 -0.00000 2.83458 R25 2.06816 -0.00000 0.00000 -0.00000 -0.00000 2.06816 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59863 0.00000 0.00000 0.00000 0.00000 2.59863 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76622 -0.00000 0.00000 -0.00000 -0.00000 2.76622 R32 2.69228 -0.00000 0.00000 -0.00000 -0.00000 2.69228 R33 2.65266 -0.00000 0.00000 -0.00000 -0.00000 2.65266 R34 2.65124 -0.00000 0.00000 -0.00000 -0.00000 2.65124 R35 2.61438 -0.00000 0.00000 -0.00000 -0.00000 2.61438 R36 2.05200 -0.00000 0.00000 -0.00000 -0.00000 2.05200 R37 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R38 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R39 2.65065 -0.00000 0.00000 -0.00000 -0.00000 2.65065 R40 2.61734 -0.00000 0.00000 -0.00000 -0.00000 2.61734 R41 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 R42 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R43 2.63753 -0.00000 0.00000 -0.00000 -0.00000 2.63753 R44 2.63832 -0.00000 0.00000 -0.00000 -0.00000 2.63832 R45 2.62073 0.00000 0.00000 0.00000 0.00000 2.62073 R46 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 R47 2.62103 0.00000 0.00000 0.00000 0.00000 2.62103 R48 2.62828 0.00000 0.00000 0.00000 0.00000 2.62828 R49 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R50 2.61799 -0.00000 0.00000 -0.00000 -0.00000 2.61799 R51 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 A1 1.55895 -0.00000 0.00000 -0.00000 -0.00000 1.55895 A2 1.86166 0.00000 0.00000 0.00000 0.00000 1.86166 A3 1.91421 -0.00000 0.00000 -0.00000 -0.00000 1.91421 A4 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10183 A5 2.26357 0.00000 0.00000 0.00000 0.00000 2.26357 A6 1.77476 -0.00000 0.00000 -0.00000 -0.00000 1.77476 A7 1.77919 0.00000 0.00000 0.00000 0.00000 1.77919 A8 1.95605 0.00000 0.00000 -0.00000 -0.00000 1.95605 A9 2.02392 -0.00000 0.00000 -0.00000 -0.00000 2.02392 A10 2.11371 -0.00000 0.00000 -0.00000 -0.00000 2.11371 A11 2.14552 0.00000 0.00000 0.00000 0.00000 2.14552 A12 1.93262 0.00000 0.00000 0.00000 0.00000 1.93262 A13 2.14065 -0.00000 0.00000 -0.00000 -0.00000 2.14065 A14 2.20986 -0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95746 0.00000 0.00000 0.00000 0.00000 1.95746 A16 1.90353 -0.00000 0.00000 -0.00000 -0.00000 1.90353 A17 1.86020 -0.00000 0.00000 -0.00000 -0.00000 1.86020 A18 1.93026 0.00000 0.00000 0.00000 0.00000 1.93026 A19 1.91652 -0.00000 0.00000 -0.00000 -0.00000 1.91652 A20 1.89361 0.00000 0.00000 0.00000 0.00000 1.89361 A21 1.91680 -0.00000 0.00000 -0.00000 -0.00000 1.91680 A22 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A23 1.86324 -0.00000 0.00000 0.00000 0.00000 1.86324 A24 1.91263 -0.00000 0.00000 -0.00000 -0.00000 1.91263 A25 1.91130 -0.00000 0.00000 0.00000 0.00000 1.91130 A26 1.93176 0.00000 0.00000 -0.00000 -0.00000 1.93176 A27 1.93599 -0.00000 0.00000 -0.00000 -0.00000 1.93599 A28 1.93105 0.00000 0.00000 -0.00000 -0.00000 1.93105 A29 1.88266 -0.00000 0.00000 -0.00000 -0.00000 1.88266 A30 1.92286 -0.00000 0.00000 0.00000 0.00000 1.92287 A31 1.90474 0.00000 0.00000 0.00000 0.00000 1.90474 A32 1.88520 -0.00000 0.00000 -0.00000 -0.00000 1.88520 A33 1.92245 0.00000 0.00000 0.00000 0.00000 1.92245 A34 1.93537 -0.00000 0.00000 -0.00000 -0.00000 1.93537 A35 1.93135 0.00000 0.00000 -0.00000 -0.00000 1.93135 A36 1.89506 -0.00000 0.00000 -0.00000 -0.00000 1.89506 A37 1.88962 -0.00000 0.00000 0.00000 0.00000 1.88962 A38 1.88880 -0.00000 0.00000 -0.00000 -0.00000 1.88880 A39 1.98608 -0.00000 0.00000 0.00000 0.00000 1.98608 A40 2.13230 -0.00000 0.00000 -0.00000 -0.00000 2.13230 A41 2.16478 0.00000 0.00000 -0.00000 -0.00000 2.16478 A42 1.93259 0.00000 0.00000 0.00000 0.00000 1.93259 A43 2.10394 -0.00000 0.00000 -0.00000 -0.00000 2.10394 A44 2.24650 0.00000 0.00000 0.00000 0.00000 2.24650 A45 1.99108 -0.00000 0.00000 -0.00000 -0.00000 1.99108 A46 2.08877 0.00000 0.00000 0.00000 0.00000 2.08877 A47 2.20329 -0.00000 0.00000 -0.00000 -0.00000 2.20329 A48 2.11593 -0.00000 0.00000 -0.00000 -0.00000 2.11593 A49 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A50 2.06984 0.00000 0.00000 0.00000 0.00000 2.06984 A51 2.11182 -0.00000 0.00000 -0.00000 -0.00000 2.11182 A52 2.09534 0.00000 0.00000 0.00000 0.00000 2.09534 A53 2.07597 -0.00000 0.00000 -0.00000 -0.00000 2.07597 A54 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A55 2.10185 -0.00000 0.00000 -0.00000 -0.00000 2.10185 A56 2.08802 0.00000 0.00000 0.00000 0.00000 2.08802 A57 2.09662 -0.00000 0.00000 -0.00000 -0.00000 2.09662 A58 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A59 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A60 2.09454 0.00000 0.00000 -0.00000 -0.00000 2.09454 A61 2.08808 0.00000 0.00000 0.00000 0.00000 2.08808 A62 2.10057 -0.00000 0.00000 -0.00000 -0.00000 2.10057 A63 2.11017 0.00000 0.00000 0.00000 0.00000 2.11017 A64 2.07930 0.00000 0.00000 -0.00000 -0.00000 2.07930 A65 2.09369 -0.00000 0.00000 -0.00000 -0.00000 2.09369 A66 2.10329 -0.00000 0.00000 -0.00000 -0.00000 2.10329 A67 2.13641 -0.00000 0.00000 -0.00000 -0.00000 2.13641 A68 2.04284 0.00000 0.00000 0.00000 0.00000 2.04284 A69 2.09352 -0.00000 0.00000 -0.00000 -0.00000 2.09352 A70 2.08774 0.00000 0.00000 0.00000 0.00000 2.08774 A71 2.10188 -0.00000 0.00000 -0.00000 -0.00000 2.10188 A72 2.07149 0.00000 0.00000 0.00000 0.00000 2.07149 A73 2.07487 0.00000 0.00000 0.00000 0.00000 2.07487 A74 2.13683 -0.00000 0.00000 -0.00000 -0.00000 2.13683 A75 2.06340 -0.00000 0.00000 -0.00000 -0.00000 2.06340 A76 2.09843 -0.00000 0.00000 -0.00000 -0.00000 2.09843 A77 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A78 2.08090 0.00000 0.00000 0.00000 0.00000 2.08090 A79 2.12110 -0.00000 0.00000 -0.00000 -0.00000 2.12110 A80 2.08118 0.00000 0.00000 0.00000 0.00000 2.08118 A81 2.08188 -0.00000 0.00000 -0.00000 -0.00000 2.08188 A82 2.05232 -0.00000 0.00000 -0.00000 -0.00000 2.05232 A83 2.14889 0.00000 0.00000 0.00000 0.00000 2.14889 A84 3.13996 -0.00000 0.00000 -0.00000 -0.00000 3.13996 A85 3.14334 0.00000 0.00000 0.00000 0.00000 3.14334 D1 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 D2 3.13396 0.00000 0.00000 0.00000 0.00000 3.13396 D3 0.00467 -0.00000 0.00000 -0.00000 -0.00000 0.00467 D4 -3.11987 -0.00000 0.00000 0.00000 0.00000 -3.11987 D5 1.18123 -0.00000 0.00000 0.00000 0.00000 1.18123 D6 -0.93017 0.00000 0.00000 0.00000 0.00000 -0.93017 D7 -3.03132 -0.00000 0.00000 0.00000 0.00000 -3.03132 D8 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D9 3.06934 0.00000 0.00000 0.00000 0.00000 3.06934 D10 -0.01253 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.932219D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.939806 8.026662 6.699297 2 9 0 -2.031143 10.797999 2.879481 3 9 0 2.339233 9.531544 -0.080904 4 8 0 1.112802 8.395459 4.405361 5 7 0 1.139355 11.166642 5.049073 6 7 0 2.191807 10.892263 5.863659 7 7 0 2.720418 12.545359 4.390353 8 7 0 -0.473033 7.344732 6.497175 9 7 0 3.686970 4.179637 12.063185 10 6 0 3.102577 11.749390 5.423618 11 6 0 1.479726 12.142512 4.179297 12 6 0 -0.070629 10.380658 5.126951 13 6 0 -0.040779 9.164870 4.165888 14 6 0 -1.326514 8.300508 4.374252 15 6 0 -1.317389 7.078311 3.456179 16 6 0 -1.448519 7.870898 5.806223 17 6 0 -2.169810 7.337055 8.065667 18 6 0 -0.857196 7.037962 7.785338 19 6 0 2.914962 4.669659 11.335235 20 6 0 0.108893 6.436347 8.705939 21 6 0 -0.193318 6.260272 10.065392 22 6 0 0.719794 5.682360 10.929236 23 6 0 1.971641 5.265403 10.449240 24 6 0 2.286406 5.440946 9.093668 25 6 0 1.363893 6.019248 8.237591 26 6 0 0.049700 9.655051 2.729785 27 6 0 1.163337 9.349902 1.945733 28 6 0 1.254516 9.840527 0.651797 29 6 0 0.270120 10.638352 0.087718 30 6 0 -0.845346 10.949971 0.857795 31 6 0 -0.934160 10.458124 2.149880 32 1 0 4.083092 11.803829 5.876034 33 1 0 0.795922 12.522815 3.431566 34 1 0 1.005851 7.999428 5.287476 35 1 0 -2.193023 8.923964 4.132941 36 1 0 -2.718642 7.176207 8.982335 37 1 0 -1.151391 6.589221 10.456551 38 1 0 0.477421 5.552885 11.978705 39 1 0 3.253743 5.120252 8.721612 40 1 0 1.605875 6.149294 7.188393 41 1 0 1.956465 8.738950 2.357611 42 1 0 0.379184 11.004490 -0.926503 43 1 0 -1.645886 11.570370 0.471086 44 1 0 -0.927773 11.022362 4.908540 45 1 0 -0.151387 10.034142 6.159936 46 1 0 -0.427588 6.473147 3.644146 47 1 0 -2.201489 6.458721 3.623634 48 1 0 -1.308242 7.384309 2.406796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.805931 0.000000 3 F 8.723763 5.428441 0.000000 4 O 4.671380 4.240861 4.787629 0.000000 5 N 5.405763 3.859415 5.516331 2.845088 0.000000 6 N 5.936617 5.171800 6.100092 3.086247 1.358856 7 N 7.601840 5.283307 5.405600 4.450429 2.198756 8 N 2.567266 5.238366 7.480783 2.827470 4.393608 9 N 9.353345 12.682269 13.339348 9.112726 10.222835 10 C 7.210857 5.808000 5.983418 4.030497 2.081855 11 C 6.543920 3.977869 5.070031 3.771756 1.350809 12 C 4.030601 3.011463 5.800877 2.421202 1.444956 13 C 4.014728 2.878108 4.882023 1.407157 2.485925 14 C 2.843156 2.994713 5.899285 2.441362 3.840653 15 C 3.748255 3.831202 5.648026 2.922611 5.028654 16 C 1.745217 4.180095 7.194656 2.966133 4.258204 17 C 1.713306 6.236496 9.566288 5.029275 5.892041 18 C 2.548388 6.291539 8.849456 4.141007 5.340352 19 C 8.187778 11.555098 12.421659 8.071711 9.213002 20 C 3.981242 7.586263 9.579315 4.831245 6.067142 21 C 4.689768 8.695165 10.957297 6.188775 7.142265 22 C 6.064719 9.926529 11.775482 7.076462 8.051689 23 C 6.768231 10.194761 11.367454 6.860272 8.042334 24 C 6.303351 9.271212 10.045325 5.664514 7.103384 25 C 4.991782 7.941793 9.082118 4.516128 6.059103 26 C 5.229323 2.378791 3.627284 2.350385 2.975122 27 C 6.417407 3.629542 2.350102 2.638803 3.596087 28 C 7.579888 4.083489 1.344966 4.024617 4.594331 29 C 7.799841 3.621497 2.352591 4.937886 5.064554 30 C 6.859712 2.348707 3.610351 4.790105 4.642499 31 C 5.534602 1.360590 4.068175 3.678564 3.634113 32 H 8.016599 6.882943 6.609798 4.754207 3.123373 33 H 6.696949 3.357393 4.864869 4.252500 2.138569 34 H 4.190727 4.780563 5.739755 0.972834 3.178979 35 H 2.819400 2.260393 6.218279 3.358871 4.119909 36 H 2.446314 7.129857 10.642932 6.092227 6.802813 37 H 4.402457 8.712047 11.483887 6.708649 7.445880 38 H 6.757897 10.798148 12.834728 8.114153 8.942720 39 H 7.134216 9.710681 9.888382 5.825859 7.383564 40 H 4.942362 7.307878 8.051093 3.610214 5.474313 41 H 6.582633 4.518080 2.592503 2.241212 3.715551 42 H 8.833797 4.509748 2.593531 5.981137 6.025915 43 H 7.281669 2.558388 4.510286 5.759248 5.373875 44 H 4.028561 2.320527 6.147391 3.364187 2.076917 45 H 3.477955 3.857246 6.738240 2.713299 2.045138 46 H 4.249541 4.675516 5.557436 2.578281 5.143737 47 H 3.530333 4.405918 6.616948 3.917470 5.946228 48 H 4.636829 3.521264 4.909516 3.298202 5.222873 6 7 8 9 10 6 N 0.000000 7 N 2.276573 0.000000 8 N 4.481930 6.456264 0.000000 9 N 9.258994 11.392623 7.635700 0.000000 10 C 1.325823 1.359135 5.773953 10.085957 0.000000 11 C 2.215233 1.321418 5.674903 11.420814 2.082432 12 C 2.433742 3.608108 3.355040 10.034120 3.468527 13 C 3.294049 4.370617 2.989088 10.055643 4.259380 14 C 4.616721 5.864868 2.479666 10.061625 5.710763 15 C 5.714600 6.860407 3.167266 10.369497 6.725021 16 C 4.731165 6.421472 1.306078 8.896528 5.991792 17 C 6.042520 8.034220 2.310688 7.762172 7.365269 18 C 5.276827 7.393014 1.378787 6.864360 6.592047 19 C 8.317565 10.502184 6.483930 1.168772 9.225238 20 C 5.680869 7.922396 2.458137 5.400599 6.925620 21 C 6.693185 8.955347 3.739848 4.834961 7.908187 22 C 7.414174 9.688149 4.881545 3.513993 8.532194 23 C 7.262064 9.500975 5.091057 2.593464 8.281183 24 C 6.337094 8.531249 4.240363 3.517173 7.343832 25 C 5.483363 7.696201 2.856615 4.839010 6.616343 26 C 3.992553 4.271310 4.450174 11.415877 4.578542 27 C 4.334372 4.314118 5.235842 11.638866 4.649074 28 C 5.398905 4.841671 6.586491 12.968511 5.461627 29 C 6.092524 5.305968 7.244401 14.028602 6.142398 30 C 5.855451 5.266773 6.703654 13.854244 6.088670 31 C 4.873634 4.767830 5.367013 12.611418 5.355369 32 H 2.099539 2.148022 6.405282 9.826802 1.081228 33 H 3.243805 2.150224 6.149858 12.347940 3.144378 34 H 3.179147 4.940653 2.019677 8.227359 4.298490 35 H 5.108457 6.109228 3.322942 10.953160 6.139403 36 H 6.902733 8.916135 3.353682 7.713814 8.213712 37 H 7.126556 9.341586 4.087496 5.638892 8.369827 38 H 8.297100 10.559773 5.844763 3.492012 9.394535 39 H 6.527765 8.612575 4.877016 3.498364 7.405747 40 H 4.959233 7.069715 2.495738 5.654565 6.059342 41 H 4.121228 4.382283 4.998229 10.861867 4.447103 42 H 7.028833 6.010375 8.320522 15.041677 6.949516 43 H 6.653388 5.947762 7.452876 14.745815 6.863493 44 H 3.265113 3.987146 4.031813 10.922805 4.127663 45 H 2.512909 4.205341 2.729490 9.157322 3.751336 46 H 5.596075 6.880299 2.983538 9.647279 6.592976 47 H 6.631369 7.865124 3.468402 10.540123 7.704819 48 H 6.042019 6.841128 4.174966 11.334368 6.900035 11 12 13 14 15 11 C 0.000000 12 C 2.530964 0.000000 13 C 3.343422 1.550057 0.000000 14 C 4.761721 2.543782 1.563218 0.000000 15 C 5.830342 3.905303 2.546988 1.528629 0.000000 16 C 5.428462 2.942599 2.519285 1.499997 2.483565 17 C 7.177423 4.722937 4.804369 3.907165 4.694779 18 C 6.672418 4.342733 4.276762 3.667396 4.353736 19 C 10.445615 8.948300 8.963418 8.923479 9.262501 20 C 7.411477 5.329069 5.298991 4.929402 5.477808 21 C 8.487988 6.432794 6.577546 6.151079 6.753845 22 C 9.374046 7.507682 7.645209 7.349142 7.870538 23 C 9.319270 7.659209 7.663954 7.549515 7.937711 24 C 8.349416 6.759528 6.600486 6.595694 6.888366 25 C 7.346940 5.545795 5.333555 5.231427 5.583260 26 C 3.214579 2.507466 1.520149 2.536341 3.006023 27 C 3.589928 3.564446 2.532434 3.632945 3.687218 28 C 4.218188 4.698377 3.805671 4.784354 4.702031 29 C 4.524010 5.057310 4.347330 5.137035 5.151758 30 C 4.226167 4.376071 3.844138 4.429069 4.686596 31 C 3.575268 3.100748 2.556350 3.123633 3.643683 32 H 3.125882 4.454205 5.186041 6.617586 7.573072 33 H 1.082275 2.866021 3.537668 4.818845 5.840319 34 H 4.314831 2.618175 1.926564 2.522807 3.098315 35 H 4.883676 2.759451 2.165936 1.094425 2.152017 36 H 8.084532 5.669609 5.858660 4.943329 5.701884 37 H 8.784403 6.629305 6.887661 6.320881 7.019399 38 H 10.259560 8.399661 8.622939 8.284403 8.842043 39 H 8.549380 7.186440 6.925853 7.070525 7.242515 40 H 6.707401 4.996464 4.576101 4.598480 4.830938 41 H 3.889736 3.804413 2.727683 3.877760 3.831801 42 H 5.345603 6.102114 5.430747 6.190228 6.123818 43 H 4.883404 5.057067 4.691947 5.101833 5.403452 44 H 2.753649 1.092786 2.188280 2.802311 4.220983 45 H 3.320946 1.092545 2.178095 2.752286 4.172146 46 H 6.005492 4.194613 2.768972 2.163417 1.092383 47 H 6.794526 4.709789 3.505131 2.172829 1.092503 48 H 5.792670 4.231907 2.805577 2.170400 1.093125 16 17 18 19 20 16 C 0.000000 17 C 2.431118 0.000000 18 C 2.227182 1.375136 0.000000 19 C 7.736787 6.607571 5.695595 0.000000 20 C 3.590518 2.532531 1.463822 4.231832 0.000000 21 C 4.723364 3.010795 2.498836 3.715368 1.403726 22 C 5.978005 4.391795 3.769436 2.451359 2.425849 23 C 6.328010 5.208146 4.270909 1.424694 2.807141 24 C 5.537294 4.950745 3.760907 2.452466 2.425431 25 C 4.153290 3.775345 2.485065 3.717876 1.402977 26 C 3.859059 6.226634 5.764567 10.349765 6.788076 27 C 4.890054 7.253621 6.597621 10.636523 7.436467 28 C 6.144424 8.541595 7.949912 11.984607 8.818736 29 C 6.581324 8.972151 8.572456 13.004888 9.589399 30 C 5.859305 8.170728 7.955804 12.781197 9.103667 31 C 4.508564 6.801797 6.592558 11.519237 7.761737 32 H 6.787602 7.990329 7.124983 9.058906 7.253446 33 H 5.684791 7.560593 7.195258 11.341533 8.083076 34 H 2.511882 4.271055 3.261085 7.162922 3.864408 35 H 2.112607 4.240890 4.322203 9.801207 5.692044 36 H 3.490486 1.080448 2.217407 6.599728 2.935769 37 H 4.832859 2.704211 2.724573 4.581706 2.162482 38 H 6.868913 5.050046 4.644457 2.671282 3.409885 39 H 6.178739 5.895712 4.631851 2.673730 3.409169 40 H 3.768771 4.054157 2.685664 4.593401 2.150883 41 H 4.923450 7.181460 6.345886 9.903312 7.001198 42 H 7.647842 10.040247 9.651847 14.032479 10.664189 43 H 6.495286 8.710518 8.640778 13.654702 9.861555 44 H 3.317942 5.009151 4.914915 9.819667 6.043712 45 H 2.547016 3.870416 3.480976 8.060018 4.415202 46 H 2.769582 4.830272 4.201553 8.577765 5.090276 47 H 2.706456 4.528149 4.411624 9.425901 5.582848 48 H 3.436939 5.724277 5.408522 10.243134 6.525803 21 22 23 24 25 21 C 0.000000 22 C 1.383468 0.000000 23 C 2.413328 1.404055 0.000000 24 C 2.786498 2.425255 1.402664 0.000000 25 C 2.413266 2.788065 2.414339 1.385038 0.000000 26 C 8.086700 9.135770 9.085860 7.953650 6.729197 27 C 8.792906 9.713440 9.468164 8.224001 7.121865 28 C 10.174980 11.099641 10.836786 9.575296 8.494611 29 C 10.905794 11.929064 11.795122 10.591769 9.431484 30 C 10.353660 11.473069 11.499807 10.391672 9.146265 31 C 8.990336 10.130182 10.212121 9.152066 7.876858 32 H 8.159009 8.620847 8.253693 7.353062 6.814130 33 H 9.176366 10.149516 10.163665 9.188787 8.106593 34 H 5.224094 6.105742 5.920427 4.761591 3.571062 35 H 6.803532 8.073545 8.403876 7.536943 6.159316 36 H 2.896413 4.224316 5.272735 5.298493 4.308165 37 H 1.085871 2.132408 3.392031 3.872264 3.402249 38 H 2.147337 1.084848 2.157453 3.407109 3.872888 39 H 3.871385 3.407413 2.156282 1.084902 2.148024 40 H 3.395075 3.872606 3.398261 2.143585 1.084567 41 H 8.377070 9.183946 8.805693 7.507341 6.505543 42 H 11.985705 12.999985 12.840583 11.618707 10.478688 43 H 11.061547 12.232662 12.345148 11.286350 10.009612 44 H 7.057623 8.214553 8.499914 7.681045 6.431599 45 H 5.431062 6.514843 6.756201 5.970516 4.767818 46 H 6.429043 7.417167 7.316027 6.174827 4.951279 47 H 6.750436 7.906229 8.088753 7.148310 5.847537 48 H 7.820524 8.924211 8.940263 7.836607 6.557581 26 27 28 29 30 26 C 0.000000 27 C 1.395723 0.000000 28 C 2.409153 1.386830 0.000000 29 C 2.827717 2.431082 1.386991 0.000000 30 C 2.445869 2.789021 2.383846 1.390823 0.000000 31 C 1.396136 2.381034 2.723229 2.394845 1.385383 32 H 5.548367 5.476678 6.256840 7.028634 7.085288 33 H 3.045228 3.522794 3.889999 3.874144 3.433933 34 H 3.193289 3.607746 4.994097 5.877304 5.635132 35 H 2.744657 4.028704 4.984374 5.036868 4.080138 36 H 7.273429 8.325171 9.606375 10.001668 9.151977 37 H 8.399098 9.241934 10.606252 11.221802 10.547319 38 H 10.126857 10.749342 12.136169 12.934470 12.431931 39 H 8.168983 8.256650 9.560325 10.672186 10.612624 40 H 5.881428 6.158345 7.515034 8.506201 8.314533 41 H 2.147907 1.082570 2.148489 3.406449 3.871460 42 H 3.911264 3.406214 2.147567 1.083787 2.164754 43 H 3.412504 3.872570 3.381915 2.164881 1.084114 44 H 2.751720 3.993506 4.927371 4.982242 4.052231 45 H 3.456889 4.467235 5.688026 6.116745 5.425221 46 H 3.344903 3.700185 4.808625 5.521224 5.289635 47 H 4.010404 4.743030 5.675596 6.006735 5.446129 48 H 2.665446 3.191369 3.959894 4.296295 3.915052 31 32 33 34 35 31 C 0.000000 32 H 6.392806 0.000000 33 H 2.983094 4.159069 0.000000 34 H 4.433209 4.928415 4.893823 0.000000 35 H 2.805516 7.121912 4.730481 3.524275 0.000000 36 H 7.787028 8.793610 8.470502 5.310511 5.181462 37 H 9.166045 8.693278 9.399467 5.775960 6.820855 38 H 11.075186 9.450807 11.033357 7.144044 8.947148 39 H 9.445585 7.311315 9.424617 5.013578 8.074118 40 H 7.099606 6.311311 7.442549 2.719652 5.609474 41 H 3.369632 5.127897 4.100960 3.167755 4.517110 42 H 3.389324 7.786680 4.633761 6.930847 6.045065 43 H 2.135883 7.879668 3.953989 6.555986 4.551045 44 H 2.815779 5.162897 2.721018 3.608411 2.570153 45 H 4.107681 4.598174 3.812465 2.498089 3.083745 46 H 4.285965 7.331012 6.175812 2.661732 3.059769 47 H 4.446718 8.552160 6.767171 3.927999 2.517317 48 H 3.107135 7.786800 5.646407 3.745893 2.476480 36 37 38 39 40 36 H 0.000000 37 H 2.230278 0.000000 38 H 4.672069 2.458450 0.000000 39 H 6.321733 4.957125 4.301603 0.000000 40 H 4.793143 4.298477 4.957439 2.474906 0.000000 41 H 8.257467 8.937166 10.242267 7.434946 5.492330 42 H 11.065140 12.304924 14.009784 11.660766 9.535682 43 H 9.638508 11.169865 13.158414 11.562075 9.224111 44 H 5.881830 7.105151 9.048590 8.176766 5.946754 45 H 4.767025 5.597177 7.371237 6.504107 4.386084 46 H 5.851451 6.851731 8.433907 6.415854 4.098967 47 H 5.431198 6.914368 8.820675 7.585541 5.224870 48 H 6.728316 8.090446 9.907782 8.112617 5.734196 41 42 43 44 45 41 H 0.000000 42 H 4.290208 0.000000 43 H 4.955083 2.524754 0.000000 44 H 4.476610 5.979647 4.528466 0.000000 45 H 4.536324 7.172217 6.079190 1.773513 0.000000 46 H 3.531678 6.486508 6.126520 4.748077 4.368772 47 H 4.908242 6.930197 6.031269 4.909191 4.839357 48 H 3.534938 5.202307 4.624293 4.431581 4.737720 46 47 48 46 H 0.000000 47 H 1.774078 0.000000 48 H 1.771102 1.770677 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): 0.2372764 0.0718537 0.0647781 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 3123.9163227100 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 : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-22563.chk" B after Tr= -0.000002 0.000001 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2024. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3106 1476. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2024. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2944 2764. Error on total polarization charges = 0.00496 SCF Done: E(RM06L) = -1795.27804796 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 0.000000135 -0.000002502 -0.000000636 2 9 -0.000001208 -0.000000547 0.000000506 3 9 0.000000100 0.000003194 0.000000757 4 8 0.000000246 0.000000823 0.000000116 5 7 -0.000001485 0.000000276 0.000001400 6 7 -0.000001638 0.000001347 0.000000857 7 7 -0.000001889 0.000002183 0.000001807 8 7 0.000000617 -0.000000851 -0.000000595 9 7 0.000001541 -0.000000044 -0.000001102 10 6 -0.000002179 0.000001415 0.000001649 11 6 -0.000002365 0.000000966 0.000001441 12 6 -0.000001002 -0.000000085 0.000000582 13 6 -0.000000193 0.000000242 0.000000285 14 6 0.000000364 -0.000000694 -0.000000327 15 6 0.000001225 -0.000000364 -0.000000732 16 6 0.000000375 -0.000001281 -0.000000462 17 6 0.000000281 -0.000002468 -0.000000799 18 6 0.000000459 -0.000001482 -0.000000751 19 6 0.000001906 -0.000000637 -0.000000537 20 6 0.000000743 -0.000001225 -0.000000769 21 6 0.000000673 -0.000001919 -0.000000744 22 6 0.000000824 -0.000001581 -0.000000884 23 6 0.000001134 -0.000000603 -0.000000914 24 6 0.000001417 -0.000000019 -0.000000839 25 6 0.000001192 -0.000000303 -0.000000795 26 6 -0.000000176 0.000000608 0.000000483 27 6 0.000000186 0.000001703 0.000000246 28 6 -0.000000125 0.000002300 0.000000499 29 6 -0.000000368 0.000001704 0.000000765 30 6 -0.000000676 0.000000857 0.000000397 31 6 -0.000000756 0.000000391 0.000000409 32 1 -0.000002131 0.000002248 0.000001674 33 1 -0.000002356 0.000001112 0.000001221 34 1 0.000000349 0.000000511 -0.000000122 35 1 -0.000000086 -0.000001111 -0.000000283 36 1 0.000000306 -0.000003127 -0.000000961 37 1 0.000000426 -0.000002642 -0.000000897 38 1 0.000000855 -0.000002148 -0.000000982 39 1 0.000001680 0.000000712 -0.000000708 40 1 0.000001228 0.000000223 -0.000000645 41 1 0.000000337 0.000002086 0.000000349 42 1 -0.000000576 0.000002195 0.000000920 43 1 -0.000001169 0.000000474 0.000000734 44 1 -0.000001530 -0.000000580 0.000000628 45 1 -0.000001066 -0.000000538 0.000000367 46 1 0.000001596 0.000000139 -0.000000816 47 1 0.000001574 -0.000000978 -0.000001101 48 1 0.000001204 0.000000020 -0.000000693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003194 RMS 0.000001176 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 0.000000069 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 41 DE= -1.55D-11 DEPred=-1.93D-12 R= 8.00D+00 Trust test= 8.00D+00 RLast= 1.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00163 0.00238 0.00323 0.00381 0.00600 Eigenvalues --- 0.00794 0.00956 0.01249 0.01334 0.01622 Eigenvalues --- 0.01639 0.01805 0.01883 0.02043 0.02046 Eigenvalues --- 0.02123 0.02131 0.02152 0.02173 0.02174 Eigenvalues --- 0.02184 0.02208 0.02213 0.02216 0.02232 Eigenvalues --- 0.02238 0.02254 0.02261 0.02272 0.02327 Eigenvalues --- 0.02370 0.02447 0.03324 0.03388 0.03878 Eigenvalues --- 0.04454 0.04692 0.04903 0.05041 0.05428 Eigenvalues --- 0.05550 0.05648 0.05930 0.06538 0.06767 Eigenvalues --- 0.07602 0.08332 0.08860 0.09561 0.12669 Eigenvalues --- 0.15487 0.15606 0.15869 0.15973 0.15996 Eigenvalues --- 0.16000 0.16003 0.16008 0.16010 0.16022 Eigenvalues --- 0.16028 0.16088 0.16188 0.16471 0.16704 Eigenvalues --- 0.19253 0.19446 0.20529 0.22055 0.22170 Eigenvalues --- 0.22700 0.22974 0.23286 0.23494 0.24174 Eigenvalues --- 0.24476 0.24708 0.24911 0.24971 0.24995 Eigenvalues --- 0.25139 0.25295 0.26010 0.26103 0.26290 Eigenvalues --- 0.28264 0.29533 0.29909 0.29951 0.31596 Eigenvalues --- 0.33615 0.34042 0.34302 0.34489 0.34554 Eigenvalues --- 0.34633 0.34808 0.34973 0.35309 0.35395 Eigenvalues --- 0.35441 0.35484 0.35489 0.35529 0.35562 Eigenvalues --- 0.35788 0.36012 0.36415 0.37407 0.38540 Eigenvalues --- 0.38865 0.39921 0.41625 0.42274 0.42540 Eigenvalues --- 0.43031 0.43456 0.45211 0.45538 0.46475 Eigenvalues --- 0.46608 0.46807 0.46935 0.47231 0.47591 Eigenvalues --- 0.47916 0.49521 0.49991 0.50214 0.52053 Eigenvalues --- 0.52135 0.53315 0.53526 0.54828 0.58349 Eigenvalues --- 0.63354 0.67245 1.22665 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-2.60157015D-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= 1.62713857D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000590 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 3.29798 0.00000 0.00000 0.00000 0.00000 3.29798 R2 3.23768 -0.00000 0.00000 -0.00000 -0.00000 3.23768 R3 2.57114 0.00000 0.00000 0.00000 0.00000 2.57114 R4 2.54162 -0.00000 0.00000 -0.00000 -0.00000 2.54162 R5 2.65914 -0.00000 0.00000 0.00000 0.00000 2.65914 R6 1.83839 -0.00000 0.00000 -0.00000 -0.00000 1.83839 R7 2.56787 -0.00000 0.00000 -0.00000 -0.00000 2.56787 R8 2.55266 0.00000 0.00000 0.00000 0.00000 2.55266 R9 2.73057 -0.00000 0.00000 -0.00000 -0.00000 2.73057 R10 2.50544 -0.00000 0.00000 -0.00000 -0.00000 2.50544 R11 2.56839 0.00000 0.00000 0.00000 0.00000 2.56839 R12 2.49712 0.00000 0.00000 0.00000 0.00000 2.49712 R13 2.46813 -0.00000 0.00000 -0.00000 -0.00000 2.46813 R14 2.60553 0.00000 0.00000 0.00000 0.00000 2.60553 R15 2.20866 -0.00000 0.00000 -0.00000 -0.00000 2.20866 R16 2.04323 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04520 0.00000 0.00000 0.00000 0.00000 2.04521 R18 2.92918 -0.00000 0.00000 -0.00000 -0.00000 2.92918 R19 2.06507 0.00000 0.00000 0.00000 0.00000 2.06507 R20 2.06461 -0.00000 0.00000 -0.00000 -0.00000 2.06461 R21 2.95405 -0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.87267 0.00000 0.00000 0.00000 0.00000 2.87267 R23 2.88869 0.00000 0.00000 0.00000 0.00000 2.88869 R24 2.83458 0.00000 0.00000 0.00000 0.00000 2.83458 R25 2.06816 0.00000 0.00000 0.00000 0.00000 2.06816 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59863 0.00000 0.00000 0.00000 0.00000 2.59863 R30 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76622 0.00000 0.00000 0.00000 0.00000 2.76622 R32 2.69228 0.00000 0.00000 0.00000 0.00000 2.69228 R33 2.65266 0.00000 0.00000 0.00000 0.00000 2.65266 R34 2.65124 0.00000 0.00000 0.00000 0.00000 2.65124 R35 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A3 1.91421 -0.00000 0.00000 -0.00000 -0.00000 1.91421 A4 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A5 2.26357 -0.00000 0.00000 -0.00000 -0.00000 2.26357 A6 1.77476 0.00000 0.00000 0.00000 0.00000 1.77476 A7 1.77919 -0.00000 0.00000 -0.00000 -0.00000 1.77919 A8 1.95605 -0.00000 0.00000 0.00000 0.00000 1.95605 A9 2.02392 0.00000 0.00000 0.00000 0.00000 2.02392 A10 2.11371 0.00000 0.00000 0.00000 0.00000 2.11371 A11 2.14552 -0.00000 0.00000 -0.00000 -0.00000 2.14552 A12 1.93262 -0.00000 0.00000 -0.00000 -0.00000 1.93262 A13 2.14065 0.00000 0.00000 0.00000 0.00000 2.14065 A14 2.20986 -0.00000 0.00000 -0.00000 -0.00000 2.20986 A15 1.95746 -0.00000 0.00000 -0.00000 -0.00000 1.95746 A16 1.90353 0.00000 0.00000 0.00000 0.00000 1.90353 A17 1.86020 0.00000 0.00000 0.00000 0.00000 1.86020 A18 1.93026 0.00000 0.00000 0.00000 0.00000 1.93026 A19 1.91652 -0.00000 0.00000 -0.00000 -0.00000 1.91652 A20 1.89361 0.00000 0.00000 0.00000 0.00000 1.89361 A21 1.91680 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.907678D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.939810 8.026656 6.699295 2 9 0 -2.031145 10.798001 2.879478 3 9 0 2.339233 9.531542 -0.080903 4 8 0 1.112799 8.395459 4.405361 5 7 0 1.139356 11.166638 5.049076 6 7 0 2.191805 10.892255 5.863666 7 7 0 2.720426 12.545350 4.390362 8 7 0 -0.473034 7.344734 6.497174 9 7 0 3.686977 4.179648 12.063183 10 6 0 3.102579 11.749379 5.423627 11 6 0 1.479733 12.142507 4.179302 12 6 0 -0.070631 10.380659 5.126950 13 6 0 -0.040781 9.164870 4.165887 14 6 0 -1.326517 8.300510 4.374251 15 6 0 -1.317394 7.078313 3.456178 16 6 0 -1.448522 7.870897 5.806222 17 6 0 -2.169813 7.337050 8.065665 18 6 0 -0.857198 7.037961 7.785337 19 6 0 2.914968 4.669667 11.335233 20 6 0 0.108893 6.436348 8.705938 21 6 0 -0.193318 6.260271 10.065391 22 6 0 0.719796 5.682361 10.929234 23 6 0 1.971645 5.265409 10.449238 24 6 0 2.286410 5.440956 9.093667 25 6 0 1.363895 6.019255 8.237590 26 6 0 0.049699 9.655052 2.729785 27 6 0 1.163336 9.349901 1.945733 28 6 0 1.254516 9.840526 0.651797 29 6 0 0.270121 10.638351 0.087717 30 6 0 -0.845345 10.949972 0.857793 31 6 0 -0.934160 10.458125 2.149878 32 1 0 4.083094 11.803812 5.876045 33 1 0 0.795932 12.522814 3.431569 34 1 0 1.005848 7.999429 5.287476 35 1 0 -2.193026 8.923966 4.132942 36 1 0 -2.718645 7.176199 8.982332 37 1 0 -1.151392 6.589215 10.456549 38 1 0 0.477423 5.552883 11.978703 39 1 0 3.253749 5.120266 8.721611 40 1 0 1.605877 6.149304 7.188392 41 1 0 1.956463 8.738949 2.357612 42 1 0 0.379185 11.004488 -0.926504 43 1 0 -1.645885 11.570370 0.471083 44 1 0 -0.927772 11.022366 4.908536 45 1 0 -0.151394 10.034143 6.159935 46 1 0 -0.427592 6.473149 3.644144 47 1 0 -2.201493 6.458723 3.623633 48 1 0 -1.308247 7.384312 2.406795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.805936 0.000000 3 F 8.723764 5.428441 0.000000 4 O 4.671380 4.240862 4.787628 0.000000 5 N 5.405766 3.859420 5.516333 2.845085 0.000000 6 N 5.936616 5.171804 6.100096 3.086244 1.358856 7 N 7.601844 5.283315 5.405604 4.450425 2.198757 8 N 2.567266 5.238367 7.480781 2.827468 4.393603 9 N 9.353346 12.682269 13.339341 9.112722 10.222823 10 C 7.210857 5.808006 5.983422 4.030492 2.081855 11 C 6.543925 3.977877 5.070032 3.771752 1.350809 12 C 4.030606 3.011464 5.800877 2.421202 1.444956 13 C 4.014730 2.878109 4.882023 1.407157 2.485925 14 C 2.843156 2.994713 5.899285 2.441362 3.840653 15 C 3.748253 3.831201 5.648026 2.922612 5.028653 16 C 1.745217 4.180097 7.194656 2.966133 4.258203 17 C 1.713306 6.236501 9.566288 5.029275 5.892042 18 C 2.548387 6.291542 8.849454 4.141005 5.340349 19 C 8.187779 11.555098 12.421653 8.071708 9.212991 20 C 3.981242 7.586264 9.579311 4.831243 6.067135 21 C 4.689769 8.695167 10.957295 6.188773 7.142260 22 C 6.064720 9.926531 11.775478 7.076459 8.051682 23 C 6.768231 10.194762 11.367449 6.860269 8.042323 24 C 6.303351 9.271211 10.045318 5.664509 7.103372 25 C 4.991782 7.941792 9.082113 4.516124 6.059092 26 C 5.229326 2.378792 3.627284 2.350385 2.975124 27 C 6.417409 3.629543 2.350102 2.638803 3.596088 28 C 7.579890 4.083489 1.344965 4.024617 4.594334 29 C 7.799844 3.621497 2.352591 4.937886 5.064558 30 C 6.859716 2.348708 3.610351 4.790105 4.642504 31 C 5.534606 1.360590 4.068175 3.678564 3.634118 32 H 8.016597 6.882949 6.609803 4.754202 3.123373 33 H 6.696958 3.357402 4.864869 4.252498 2.138570 34 H 4.190727 4.780563 5.739755 0.972834 3.178974 35 H 2.819401 2.260394 6.218280 3.358871 4.119909 36 H 2.446314 7.129862 10.642932 6.092227 6.802814 37 H 4.402458 8.712052 11.483886 6.708648 7.445878 38 H 6.757898 10.798151 12.834725 8.114151 8.942714 39 H 7.134216 9.710679 9.888374 5.825854 7.383548 40 H 4.942362 7.307875 8.051086 3.610208 5.474300 41 H 6.582634 4.518081 2.592502 2.241212 3.715551 42 H 8.833800 4.509748 2.593530 5.981137 6.025920 43 H 7.281674 2.558388 4.510286 5.759249 5.373881 44 H 4.028572 2.320527 6.147388 3.364187 2.076917 45 H 3.477956 3.857245 6.738241 2.713301 2.045138 46 H 4.249538 4.675515 5.557433 2.578281 5.143735 47 H 3.530329 4.405918 6.616947 3.917471 5.946228 48 H 4.636827 3.521261 4.909516 3.298204 5.222873 6 7 8 9 10 6 N 0.000000 7 N 2.276573 0.000000 8 N 4.481920 6.456257 0.000000 9 N 9.258977 11.392602 7.635700 0.000000 10 C 1.325822 1.359135 5.773943 10.085933 0.000000 11 C 2.215233 1.321418 5.674898 11.420799 2.082432 12 C 2.433741 3.608108 3.355039 10.034116 3.468526 13 C 3.294048 4.370617 2.989087 10.055641 4.259379 14 C 4.616719 5.864868 2.479666 10.061625 5.710760 15 C 5.714598 6.860406 3.167268 10.369500 6.725018 16 C 4.731160 6.421471 1.306078 8.896529 5.991787 17 C 6.042516 8.034219 2.310689 7.762173 7.365265 18 C 5.276819 7.393008 1.378787 6.864361 6.592038 19 C 8.317549 10.502164 6.483930 1.168772 9.225215 20 C 5.680857 7.922386 2.458137 5.400600 6.925605 21 C 6.693175 8.955338 3.739849 4.834962 7.908174 22 C 7.414162 9.688136 4.881545 3.513993 8.532179 23 C 7.262048 9.500958 5.091057 2.593465 8.281162 24 C 6.337076 8.531229 4.240363 3.517174 7.343809 25 C 5.483346 7.696184 2.856615 4.839011 6.616323 26 C 3.992556 4.271314 4.450173 11.415873 4.578544 27 C 4.334375 4.314120 5.235840 11.638861 4.649076 28 C 5.398909 4.841676 6.586490 12.968506 5.461632 29 C 6.092530 5.305977 7.244401 14.028597 6.142405 30 C 5.855457 5.266783 6.703654 13.854241 6.088678 31 C 4.873638 4.767837 5.367013 12.611416 5.355374 32 H 2.099539 2.148022 6.405270 9.826773 1.081228 33 H 3.243806 2.150225 6.149856 12.347928 3.144379 34 H 3.179140 4.940647 2.019675 8.227355 4.298481 35 H 5.108455 6.109230 3.322942 10.953160 6.139402 36 H 6.902729 8.916135 3.353682 7.713816 8.213709 37 H 7.126549 9.341581 4.087496 5.638892 8.369819 38 H 8.297089 10.559762 5.844763 3.492012 9.394521 39 H 6.527744 8.612550 4.877016 3.498365 7.405720 40 H 4.959214 7.069695 2.495738 5.654566 6.059319 41 H 4.121229 4.382282 4.998227 10.861861 4.447102 42 H 7.028840 6.010384 8.320522 15.041672 6.949525 43 H 6.653394 5.947773 7.452876 14.745813 6.863502 44 H 3.265113 3.987146 4.031815 10.922805 4.127663 45 H 2.512909 4.205341 2.729488 9.157322 3.751336 46 H 5.596072 6.880297 2.983540 9.647282 6.592972 47 H 6.631366 7.865124 3.468404 10.540127 7.704816 48 H 6.042018 6.841129 4.174967 11.334371 6.900034 11 12 13 14 15 11 C 0.000000 12 C 2.530963 0.000000 13 C 3.343422 1.550056 0.000000 14 C 4.761722 2.543782 1.563218 0.000000 15 C 5.830343 3.905303 2.546988 1.528629 0.000000 16 C 5.428462 2.942600 2.519285 1.499998 2.483565 17 C 7.177425 4.722941 4.804370 3.907165 4.694778 18 C 6.672415 4.342734 4.276762 3.667396 4.353737 19 C 10.445601 8.948297 8.963416 8.923479 9.262504 20 C 7.411470 5.329069 5.298990 4.929402 5.477809 21 C 8.487983 6.432795 6.577546 6.151080 6.753846 22 C 9.374038 7.507682 7.645208 7.349143 7.870540 23 C 9.319258 7.659206 7.663952 7.549515 7.937713 24 C 8.349402 6.759523 6.600483 6.595693 6.888369 25 C 7.346927 5.545791 5.333552 5.231427 5.583262 26 C 3.214582 2.507466 1.520150 2.536341 3.006022 27 C 3.589929 3.564447 2.532434 3.632945 3.687218 28 C 4.218191 4.698378 3.805672 4.784354 4.702030 29 C 4.524016 5.057310 4.347330 5.137035 5.151757 30 C 4.226175 4.376072 3.844138 4.429070 4.686595 31 C 3.575274 3.100748 2.556350 3.123633 3.643682 32 H 3.125882 4.454205 5.186039 6.617583 7.573069 33 H 1.082276 2.866021 3.537669 4.818848 5.840321 34 H 4.314826 2.618174 1.926564 2.522808 3.098316 35 H 4.883679 2.759451 2.165936 1.094425 2.152017 36 H 8.084535 5.669613 5.858661 4.943329 5.701883 37 H 8.784402 6.629308 6.887662 6.320882 7.019400 38 H 10.259553 8.399661 8.622939 8.284403 8.842044 39 H 8.549361 7.186434 6.925848 7.070525 7.242519 40 H 6.707386 4.996458 4.576096 4.598479 4.830941 41 H 3.889734 3.804413 2.727683 3.877760 3.831801 42 H 5.345610 6.102114 5.430747 6.190228 6.123817 43 H 4.883413 5.057068 4.691947 5.101834 5.403451 44 H 2.753649 1.092787 2.188280 2.802313 4.220984 45 H 3.320946 1.092545 2.178095 2.752284 4.172145 46 H 6.005490 4.194613 2.768972 2.163417 1.092383 47 H 6.794527 4.709789 3.505131 2.172829 1.092503 48 H 5.792671 4.231907 2.805577 2.170400 1.093125 16 17 18 19 20 16 C 0.000000 17 C 2.431118 0.000000 18 C 2.227182 1.375136 0.000000 19 C 7.736787 6.607572 5.695596 0.000000 20 C 3.590518 2.532532 1.463822 4.231833 0.000000 21 C 4.723364 3.010795 2.498837 3.715368 1.403726 22 C 5.978005 4.391795 3.769437 2.451359 2.425850 23 C 6.328010 5.208147 4.270909 1.424694 2.807141 24 C 5.537294 4.950746 3.760907 2.452466 2.425432 25 C 4.153290 3.775346 2.485065 3.717877 1.402977 26 C 3.859059 6.226635 5.764567 10.349762 6.788075 27 C 4.890054 7.253621 6.597620 10.636518 7.436465 28 C 6.144424 8.541596 7.949911 11.984602 8.818733 29 C 6.581325 8.972153 8.572456 13.004884 9.589398 30 C 5.859307 8.170731 7.955805 12.781195 9.103667 31 C 4.508566 6.801800 6.592559 11.519235 7.761737 32 H 6.787596 7.990322 7.124971 9.058878 7.253429 33 H 5.684794 7.560598 7.195258 11.341522 8.083072 34 H 2.511882 4.271054 3.261084 7.162919 3.864405 35 H 2.112607 4.240891 4.322203 9.801207 5.692044 36 H 3.490486 1.080448 2.217407 6.599730 2.935770 37 H 4.832860 2.704212 2.724573 4.581707 2.162482 38 H 6.868913 5.050047 4.644458 2.671282 3.409885 39 H 6.178739 5.895712 4.631851 2.673730 3.409169 40 H 3.768770 4.054157 2.685664 4.593401 2.150884 41 H 4.923449 7.181459 6.345884 9.903306 7.001195 42 H 7.647843 10.040249 9.651847 14.032475 10.664187 43 H 6.495288 8.710521 8.640780 13.654701 9.861555 44 H 3.317947 5.009160 4.914920 9.819667 6.043715 45 H 2.547015 3.870418 3.480976 8.060018 4.415202 46 H 2.769582 4.830271 4.201554 8.577769 5.090278 47 H 2.706455 4.528147 4.411624 9.425905 5.582850 48 H 3.436939 5.724277 5.408522 10.243137 6.525804 21 22 23 24 25 21 C 0.000000 22 C 1.383468 0.000000 23 C 2.413329 1.404055 0.000000 24 C 2.786499 2.425255 1.402664 0.000000 25 C 2.413267 2.788065 2.414339 1.385039 0.000000 26 C 8.086699 9.135769 9.085857 7.953646 6.729194 27 C 8.792904 9.713438 9.468160 8.223996 7.121860 28 C 10.174979 11.099639 10.836781 9.575291 8.494606 29 C 10.905794 11.929063 11.795118 10.591764 9.431480 30 C 10.353661 11.473069 11.499805 10.391668 9.146262 31 C 8.990337 10.130182 10.212120 9.152063 7.876856 32 H 8.158993 8.620827 8.253668 7.353034 6.814106 33 H 9.176364 10.149511 10.163656 9.188775 8.106584 34 H 5.224092 6.105740 5.920423 4.761587 3.571058 35 H 6.803532 8.073545 8.403876 7.536942 6.159316 36 H 2.896414 4.224317 5.272737 5.298494 4.308165 37 H 1.085871 2.132408 3.392032 3.872264 3.402250 38 H 2.147337 1.084848 2.157453 3.407109 3.872888 39 H 3.871386 3.407414 2.156282 1.084902 2.148024 40 H 3.395076 3.872606 3.398261 2.143585 1.084567 41 H 8.377068 9.183942 8.805688 7.507334 6.505538 42 H 11.985704 12.999984 12.840579 11.618701 10.478684 43 H 11.061548 12.232663 12.345147 11.286347 10.009610 44 H 7.057629 8.214557 8.499915 7.681043 6.431598 45 H 5.431064 6.514844 6.756200 5.970514 4.767816 46 H 6.429045 7.417169 7.316030 6.174831 4.951282 47 H 6.750437 7.906230 8.088756 7.148314 5.847540 48 H 7.820526 8.924212 8.940265 7.836609 6.557583 26 27 28 29 30 26 C 0.000000 27 C 1.395723 0.000000 28 C 2.409153 1.386830 0.000000 29 C 2.827717 2.431082 1.386991 0.000000 30 C 2.445869 2.789021 2.383846 1.390823 0.000000 31 C 1.396137 2.381035 2.723230 2.394845 1.385383 32 H 5.548369 5.476680 6.256846 7.028642 7.085296 33 H 3.045230 3.522793 3.890000 3.874149 3.433941 34 H 3.193289 3.607746 4.994096 5.877304 5.635133 35 H 2.744658 4.028706 4.984375 5.036869 4.080140 36 H 7.273430 8.325172 9.606376 10.001670 9.151981 37 H 8.399099 9.241934 10.606252 11.221804 10.547321 38 H 10.126857 10.749340 12.136167 12.934470 12.431932 39 H 8.168978 8.256644 9.560318 10.672180 10.612619 40 H 5.881423 6.158339 7.515028 8.506196 8.314529 41 H 2.147907 1.082569 2.148489 3.406449 3.871460 42 H 3.911264 3.406214 2.147567 1.083787 2.164754 43 H 3.412504 3.872570 3.381914 2.164881 1.084114 44 H 2.751718 3.993504 4.927368 4.982240 4.052229 45 H 3.456889 4.467236 5.688027 6.116746 5.425221 46 H 3.344901 3.700183 4.808623 5.521221 5.289632 47 H 4.010404 4.743030 5.675596 6.006735 5.446129 48 H 2.665445 3.191370 3.959894 4.296294 3.915050 31 32 33 34 35 31 C 0.000000 32 H 6.392811 0.000000 33 H 2.983101 4.159069 0.000000 34 H 4.433209 4.928406 4.893820 0.000000 35 H 2.805517 7.121910 4.730487 3.524275 0.000000 36 H 7.787031 8.793604 8.470509 5.310510 5.181463 37 H 9.166048 8.693267 9.399469 5.775959 6.820856 38 H 11.075187 9.450789 11.033353 7.144042 8.947149 39 H 9.445581 7.311283 9.424602 5.013573 8.074118 40 H 7.099602 6.311286 7.442537 2.719646 5.609473 41 H 3.369632 5.127896 4.100957 3.167754 4.517111 42 H 3.389324 7.786689 4.633766 6.930847 6.045067 43 H 2.135883 7.879678 3.953998 6.555987 4.551047 44 H 2.815777 5.162898 2.721017 3.608411 2.570155 45 H 4.107681 4.598174 3.812465 2.498090 3.083741 46 H 4.285963 7.331006 6.175812 2.661733 3.059769 47 H 4.446718 8.552156 6.767174 3.928000 2.517318 48 H 3.107133 7.786799 5.646409 3.745895 2.476480 36 37 38 39 40 36 H 0.000000 37 H 2.230279 0.000000 38 H 4.672070 2.458450 0.000000 39 H 6.321734 4.957125 4.301604 0.000000 40 H 4.793143 4.298477 4.957440 2.474906 0.000000 41 H 8.257466 8.937165 10.242264 7.434938 5.492323 42 H 11.065143 12.304926 14.009783 11.660759 9.535676 43 H 9.638513 11.169869 13.158416 11.562071 9.224108 44 H 5.881840 7.105159 9.048595 8.176762 5.946751 45 H 4.767027 5.597179 7.371239 6.504104 4.386080 46 H 5.851449 6.851732 8.433909 6.415858 4.098972 47 H 5.431195 6.914368 8.820677 7.585546 5.224874 48 H 6.728315 8.090446 9.907783 8.112620 5.734198 41 42 43 44 45 41 H 0.000000 42 H 4.290208 0.000000 43 H 4.955083 2.524754 0.000000 44 H 4.476608 5.979644 4.528464 0.000000 45 H 4.536326 7.172217 6.079189 1.773513 0.000000 46 H 3.531676 6.486505 6.126518 4.748078 4.368773 47 H 4.908242 6.930196 6.031269 4.909193 4.839356 48 H 3.534939 5.202306 4.624291 4.431581 4.737718 46 47 48 46 H 0.000000 47 H 1.774078 0.000000 48 H 1.771102 1.770677 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): 0.2372762 0.0718538 0.0647782 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 3123.9163726766 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 : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-22563.chk" B after Tr= 0.000004 -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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1629 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2092 284. Error on total polarization charges = 0.00496 SCF Done: E(RM06L) = -1795.27804796 A.U. after 2 cycles NFock= 2 Conv=0.68D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000127 -0.000002510 -0.000000642 2 9 -0.000001158 -0.000000576 0.000000496 3 9 0.000000140 0.000003181 0.000000739 4 8 0.000000220 0.000000860 0.000000105 5 7 -0.000001136 0.000000388 0.000001581 6 7 -0.000001836 0.000001293 0.000000521 7 7 -0.000001776 0.000002210 0.000001594 8 7 0.000000609 -0.000000843 -0.000000543 9 7 0.000001638 -0.000000103 -0.000001010 10 6 -0.000002232 0.000001393 0.000001982 11 6 -0.000002741 0.000000862 0.000001383 12 6 -0.000001012 0.000000044 0.000000588 13 6 -0.000000147 0.000000200 0.000000229 14 6 0.000000314 -0.000000716 -0.000000357 15 6 0.000001222 -0.000000374 -0.000000747 16 6 0.000000362 -0.000001244 -0.000000463 17 6 0.000000340 -0.000002448 -0.000000834 18 6 0.000000463 -0.000001534 -0.000000716 19 6 0.000001582 -0.000000432 -0.000000848 20 6 0.000000785 -0.000001248 -0.000000720 21 6 0.000000723 -0.000001934 -0.000000798 22 6 0.000000949 -0.000001633 -0.000000930 23 6 0.000001176 -0.000000639 -0.000000853 24 6 0.000001406 -0.000000024 -0.000000724 25 6 0.000001184 -0.000000306 -0.000000727 26 6 -0.000000254 0.000000652 0.000000492 27 6 0.000000140 0.000001722 0.000000273 28 6 -0.000000086 0.000002273 0.000000502 29 6 -0.000000414 0.000001724 0.000000792 30 6 -0.000000709 0.000000859 0.000000444 31 6 -0.000000686 0.000000353 0.000000396 32 1 -0.000002074 0.000002290 0.000001676 33 1 -0.000002243 0.000001081 0.000001318 34 1 0.000000355 0.000000497 -0.000000119 35 1 -0.000000068 -0.000001120 -0.000000273 36 1 0.000000318 -0.000003124 -0.000000970 37 1 0.000000432 -0.000002644 -0.000000913 38 1 0.000000852 -0.000002135 -0.000001020 39 1 0.000001625 0.000000724 -0.000000704 40 1 0.000001217 0.000000207 -0.000000610 41 1 0.000000336 0.000002083 0.000000350 42 1 -0.000000579 0.000002207 0.000000896 43 1 -0.000001161 0.000000463 0.000000753 44 1 -0.000001499 -0.000000631 0.000000643 45 1 -0.000001077 -0.000000533 0.000000366 46 1 0.000001586 0.000000139 -0.000000821 47 1 0.000001585 -0.000000974 -0.000001110 48 1 0.000001199 0.000000021 -0.000000668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003181 RMS 0.000001178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000563 RMS 0.000000066 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 42 DE= 1.96D-11 DEPred=-1.91D-12 R=-1.03D+01 Trust test=-1.03D+01 RLast= 1.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00165 0.00237 0.00323 0.00381 0.00593 Eigenvalues --- 0.00795 0.00956 0.01248 0.01335 0.01622 Eigenvalues --- 0.01640 0.01805 0.01884 0.02043 0.02046 Eigenvalues --- 0.02123 0.02131 0.02151 0.02173 0.02174 Eigenvalues --- 0.02184 0.02208 0.02213 0.02216 0.02232 Eigenvalues --- 0.02238 0.02254 0.02260 0.02272 0.02328 Eigenvalues --- 0.02370 0.02447 0.03325 0.03392 0.03876 Eigenvalues --- 0.04448 0.04688 0.04904 0.05042 0.05426 Eigenvalues --- 0.05547 0.05649 0.05929 0.06537 0.06769 Eigenvalues --- 0.07614 0.08332 0.08861 0.09556 0.12669 Eigenvalues --- 0.15467 0.15624 0.15890 0.15977 0.15996 Eigenvalues --- 0.16000 0.16003 0.16008 0.16017 0.16023 Eigenvalues --- 0.16035 0.16091 0.16186 0.16474 0.16693 Eigenvalues --- 0.19251 0.19433 0.20527 0.22055 0.22161 Eigenvalues --- 0.22722 0.22966 0.23271 0.23498 0.24164 Eigenvalues --- 0.24482 0.24711 0.24908 0.24966 0.24996 Eigenvalues --- 0.25149 0.25310 0.26009 0.26102 0.26308 Eigenvalues --- 0.28241 0.29541 0.29908 0.29951 0.31636 Eigenvalues --- 0.33609 0.34043 0.34305 0.34494 0.34551 Eigenvalues --- 0.34633 0.34790 0.34970 0.35308 0.35395 Eigenvalues --- 0.35443 0.35485 0.35490 0.35533 0.35565 Eigenvalues --- 0.35809 0.36012 0.36436 0.37372 0.38564 Eigenvalues --- 0.38847 0.39930 0.41639 0.42279 0.42523 Eigenvalues --- 0.43021 0.43571 0.45211 0.45492 0.46436 Eigenvalues --- 0.46629 0.46856 0.46962 0.47234 0.47574 Eigenvalues --- 0.47913 0.49531 0.49965 0.50275 0.51351 Eigenvalues --- 0.52068 0.53317 0.53508 0.54866 0.58500 Eigenvalues --- 0.63476 0.67647 1.22754 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-2.28213632D-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= 1.64686678D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000327 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 3.29798 0.00000 0.00000 0.00000 0.00000 3.29798 R2 3.23768 -0.00000 0.00000 -0.00000 -0.00000 3.23768 R3 2.57114 0.00000 0.00000 0.00000 0.00000 2.57114 R4 2.54162 -0.00000 0.00000 -0.00000 -0.00000 2.54162 R5 2.65914 -0.00000 0.00000 -0.00000 -0.00000 2.65914 R6 1.83839 -0.00000 0.00000 -0.00000 -0.00000 1.83839 R7 2.56787 -0.00000 0.00000 -0.00000 -0.00000 2.56786 R8 2.55266 0.00000 0.00000 0.00000 0.00000 2.55266 R9 2.73057 -0.00000 0.00000 -0.00000 -0.00000 2.73057 R10 2.50544 -0.00000 0.00000 -0.00000 -0.00000 2.50544 R11 2.56839 0.00000 0.00000 0.00000 0.00000 2.56839 R12 2.49712 0.00000 0.00000 0.00000 0.00000 2.49712 R13 2.46813 -0.00000 0.00000 -0.00000 -0.00000 2.46813 R14 2.60553 -0.00000 0.00000 0.00000 0.00000 2.60553 R15 2.20866 -0.00000 0.00000 -0.00000 -0.00000 2.20866 R16 2.04322 0.00000 0.00000 0.00000 0.00000 2.04323 R17 2.04521 0.00000 0.00000 0.00000 0.00000 2.04521 R18 2.92918 0.00000 0.00000 0.00000 0.00000 2.92918 R19 2.06507 -0.00000 0.00000 -0.00000 -0.00000 2.06507 R20 2.06461 -0.00000 0.00000 -0.00000 -0.00000 2.06461 R21 2.95405 0.00000 0.00000 0.00000 0.00000 2.95405 R22 2.87267 0.00000 0.00000 0.00000 0.00000 2.87267 R23 2.88869 0.00000 0.00000 0.00000 0.00000 2.88869 R24 2.83458 0.00000 0.00000 0.00000 0.00000 2.83458 R25 2.06816 0.00000 0.00000 0.00000 0.00000 2.06816 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59863 -0.00000 0.00000 -0.00000 -0.00000 2.59863 R30 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76622 0.00000 0.00000 0.00000 0.00000 2.76622 R32 2.69228 0.00000 0.00000 0.00000 0.00000 2.69228 R33 2.65266 0.00000 0.00000 0.00000 0.00000 2.65266 R34 2.65124 0.00000 0.00000 0.00000 0.00000 2.65124 R35 2.61438 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0.02625 0.00000 0.00000 0.00000 0.00000 0.02625 D103 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D104 3.13020 0.00000 0.00000 0.00000 0.00000 3.13020 D105 -0.02370 -0.00000 0.00000 -0.00000 -0.00000 -0.02370 D106 3.10266 -0.00000 0.00000 -0.00000 -0.00000 3.10266 D107 -3.12688 -0.00000 0.00000 -0.00000 -0.00000 -3.12688 D108 -0.00052 -0.00000 0.00000 0.00000 0.00000 -0.00052 D109 3.14074 -0.00000 0.00000 0.00000 0.00000 3.14074 D110 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D111 0.01069 0.00000 0.00000 -0.00000 -0.00000 0.01069 D112 -3.12936 -0.00000 0.00000 -0.00000 -0.00000 -3.12936 D113 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 -0.00107 0.00000 0.00000 -0.00000 -0.00000 -0.00107 D115 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D116 3.13897 0.00000 0.00000 0.00000 0.00000 3.13897 D117 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D118 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D119 -3.13942 0.00000 0.00000 -0.00000 -0.00000 -3.13942 D120 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D121 3.12684 0.00000 0.00000 0.00000 0.00000 3.12684 D122 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D123 -0.01266 0.00000 0.00000 0.00000 0.00000 -0.01266 D124 -3.13926 -0.00000 0.00000 -0.00000 -0.00000 -3.13926 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=-1.510080D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.939812 8.026653 6.699294 2 9 0 -2.031146 10.798001 2.879478 3 9 0 2.339232 9.531541 -0.080903 4 8 0 1.112798 8.395459 4.405361 5 7 0 1.139358 11.166636 5.049078 6 7 0 2.191804 10.892251 5.863669 7 7 0 2.720431 12.545344 4.390366 8 7 0 -0.473035 7.344735 6.497174 9 7 0 3.686981 4.179655 12.063183 10 6 0 3.102581 11.749373 5.423632 11 6 0 1.479738 12.142504 4.179304 12 6 0 -0.070632 10.380660 5.126949 13 6 0 -0.040782 9.164871 4.165887 14 6 0 -1.326519 8.300510 4.374251 15 6 0 -1.317396 7.078314 3.456177 16 6 0 -1.448523 7.870897 5.806222 17 6 0 -2.169815 7.337047 8.065664 18 6 0 -0.857199 7.037960 7.785336 19 6 0 2.914971 4.669672 11.335233 20 6 0 0.108893 6.436349 8.705937 21 6 0 -0.193319 6.260269 10.065390 22 6 0 0.719797 5.682361 10.929233 23 6 0 1.971647 5.265412 10.449238 24 6 0 2.286412 5.440960 9.093667 25 6 0 1.363896 6.019258 8.237590 26 6 0 0.049698 9.655052 2.729785 27 6 0 1.163335 9.349901 1.945733 28 6 0 1.254515 9.840525 0.651797 29 6 0 0.270121 10.638350 0.087716 30 6 0 -0.845346 10.949972 0.857792 31 6 0 -0.934161 10.458125 2.149878 32 1 0 4.083094 11.803805 5.876053 33 1 0 0.795939 12.522812 3.431569 34 1 0 1.005847 7.999429 5.287476 35 1 0 -2.193027 8.923968 4.132942 36 1 0 -2.718646 7.176193 8.982331 37 1 0 -1.151393 6.589212 10.456548 38 1 0 0.477423 5.552882 11.978702 39 1 0 3.253751 5.120272 8.721611 40 1 0 1.605878 6.149308 7.188391 41 1 0 1.956462 8.738949 2.357612 42 1 0 0.379185 11.004488 -0.926504 43 1 0 -1.645886 11.570370 0.471082 44 1 0 -0.927771 11.022368 4.908533 45 1 0 -0.151397 10.034144 6.159934 46 1 0 -0.427595 6.473150 3.644142 47 1 0 -2.201496 6.458725 3.623632 48 1 0 -1.308250 7.384314 2.406794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.805939 0.000000 3 F 8.723765 5.428441 0.000000 4 O 4.671381 4.240862 4.787628 0.000000 5 N 5.405769 3.859423 5.516334 2.845084 0.000000 6 N 5.936616 5.171806 6.100098 3.086242 1.358856 7 N 7.601847 5.283320 5.405605 4.450422 2.198757 8 N 2.567266 5.238367 7.480780 2.827467 4.393600 9 N 9.353346 12.682268 13.339338 9.112720 10.222816 10 C 7.210858 5.808010 5.983426 4.030490 2.081855 11 C 6.543929 3.977881 5.070031 3.771750 1.350809 12 C 4.030610 3.011464 5.800877 2.421202 1.444955 13 C 4.014731 2.878109 4.882023 1.407157 2.485925 14 C 2.843156 2.994713 5.899285 2.441362 3.840653 15 C 3.748252 3.831199 5.648025 2.922612 5.028653 16 C 1.745217 4.180098 7.194655 2.966132 4.258202 17 C 1.713306 6.236502 9.566288 5.029275 5.892043 18 C 2.548387 6.291542 8.849454 4.141005 5.340347 19 C 8.187779 11.555097 12.421650 8.071706 9.212984 20 C 3.981242 7.586264 9.579310 4.831242 6.067132 21 C 4.689769 8.695168 10.957294 6.188772 7.142257 22 C 6.064720 9.926531 11.775477 7.076458 8.051679 23 C 6.768231 10.194761 11.367446 6.860267 8.042318 24 C 6.303351 9.271210 10.045316 5.664507 7.103365 25 C 4.991782 7.941791 9.082110 4.516122 6.059086 26 C 5.229327 2.378792 3.627284 2.350385 2.975125 27 C 6.417410 3.629543 2.350102 2.638803 3.596089 28 C 7.579891 4.083490 1.344965 4.024617 4.594335 29 C 7.799846 3.621498 2.352590 4.937886 5.064560 30 C 6.859718 2.348708 3.610350 4.790105 4.642507 31 C 5.534608 1.360591 4.068175 3.678564 3.634120 32 H 8.016597 6.882952 6.609808 4.754201 3.123373 33 H 6.696963 3.357408 4.864865 4.252495 2.138571 34 H 4.190727 4.780563 5.739755 0.972834 3.178972 35 H 2.819401 2.260394 6.218281 3.358871 4.119910 36 H 2.446313 7.129864 10.642932 6.092227 6.802816 37 H 4.402458 8.712053 11.483886 6.708648 7.445877 38 H 6.757898 10.798151 12.834723 8.114151 8.942711 39 H 7.134216 9.710677 9.888371 5.825851 7.383540 40 H 4.942362 7.307874 8.051084 3.610205 5.474293 41 H 6.582634 4.518081 2.592502 2.241212 3.715550 42 H 8.833801 4.509748 2.593530 5.981137 6.025922 43 H 7.281676 2.558388 4.510286 5.759249 5.373884 44 H 4.028579 2.320526 6.147386 3.364187 2.076917 45 H 3.477958 3.857243 6.738241 2.713302 2.045138 46 H 4.249537 4.675513 5.557432 2.578281 5.143734 47 H 3.530327 4.405917 6.616947 3.917471 5.946228 48 H 4.636825 3.521259 4.909517 3.298205 5.222874 6 7 8 9 10 6 N 0.000000 7 N 2.276573 0.000000 8 N 4.481915 6.456253 0.000000 9 N 9.258967 11.392590 7.635700 0.000000 10 C 1.325822 1.359135 5.773937 10.085920 0.000000 11 C 2.215233 1.321419 5.674895 11.420790 2.082433 12 C 2.433741 3.608108 3.355039 10.034114 3.468526 13 C 3.294047 4.370617 2.989086 10.055639 4.259379 14 C 4.616717 5.864868 2.479666 10.061625 5.710759 15 C 5.714597 6.860406 3.167269 10.369502 6.725018 16 C 4.731158 6.421470 1.306078 8.896529 5.991785 17 C 6.042514 8.034220 2.310689 7.762173 7.365264 18 C 5.276815 7.393006 1.378787 6.864361 6.592033 19 C 8.317540 10.502153 6.483930 1.168772 9.225203 20 C 5.680851 7.922380 2.458137 5.400600 6.925598 21 C 6.693170 8.955333 3.739849 4.834962 7.908168 22 C 7.414155 9.688130 4.881545 3.513993 8.532170 23 C 7.262040 9.500948 5.091057 2.593465 8.281151 24 C 6.337066 8.531218 4.240363 3.517174 7.343797 25 C 5.483337 7.696175 2.856615 4.839011 6.616313 26 C 3.992557 4.271315 4.450173 11.415871 4.578547 27 C 4.334376 4.314121 5.235840 11.638859 4.649078 28 C 5.398912 4.841679 6.586489 12.968503 5.461635 29 C 6.092533 5.305981 7.244400 14.028595 6.142410 30 C 5.855460 5.266788 6.703654 13.854240 6.088683 31 C 4.873640 4.767842 5.367012 12.611414 5.355378 32 H 2.099539 2.148022 6.405265 9.826757 1.081228 33 H 3.243806 2.150225 6.149855 12.347921 3.144379 34 H 3.179137 4.940643 2.019674 8.227354 4.298478 35 H 5.108454 6.109231 3.322942 10.953160 6.139402 36 H 6.902728 8.916136 3.353682 7.713816 8.213707 37 H 7.126546 9.341579 4.087496 5.638892 8.369815 38 H 8.297083 10.559756 5.844763 3.492012 9.394513 39 H 6.527733 8.612537 4.877016 3.498365 7.405706 40 H 4.959204 7.069686 2.495738 5.654566 6.059309 41 H 4.121230 4.382280 4.998226 10.861859 4.447103 42 H 7.028843 6.010389 8.320521 15.041670 6.949530 43 H 6.653397 5.947779 7.452876 14.745811 6.863507 44 H 3.265113 3.987146 4.031817 10.922805 4.127662 45 H 2.512909 4.205341 2.729488 9.157321 3.751336 46 H 5.596071 6.880295 2.983542 9.647285 6.592970 47 H 6.631365 7.865124 3.468405 10.540129 7.704815 48 H 6.042018 6.841130 4.174968 11.334373 6.900035 11 12 13 14 15 11 C 0.000000 12 C 2.530963 0.000000 13 C 3.343421 1.550057 0.000000 14 C 4.761722 2.543782 1.563218 0.000000 15 C 5.830342 3.905303 2.546988 1.528629 0.000000 16 C 5.428462 2.942601 2.519285 1.499998 2.483565 17 C 7.177427 4.722943 4.804371 3.907165 4.694777 18 C 6.672414 4.342735 4.276762 3.667396 4.353737 19 C 10.445594 8.948295 8.963414 8.923479 9.262506 20 C 7.411466 5.329069 5.298989 4.929402 5.477810 21 C 8.487980 6.432796 6.577545 6.151080 6.753847 22 C 9.374034 7.507682 7.645208 7.349143 7.870541 23 C 9.319251 7.659205 7.663951 7.549515 7.937715 24 C 8.349394 6.759522 6.600481 6.595693 6.888371 25 C 7.346921 5.545789 5.333550 5.231427 5.583264 26 C 3.214582 2.507466 1.520150 2.536341 3.006022 27 C 3.589928 3.564447 2.532434 3.632946 3.687218 28 C 4.218191 4.698378 3.805672 4.784355 4.702030 29 C 4.524018 5.057310 4.347330 5.137035 5.151756 30 C 4.226179 4.376072 3.844139 4.429070 4.686594 31 C 3.575277 3.100748 2.556350 3.123633 3.643681 32 H 3.125882 4.454205 5.186039 6.617582 7.573068 33 H 1.082276 2.866021 3.537668 4.818849 5.840321 34 H 4.314822 2.618174 1.926564 2.522808 3.098317 35 H 4.883680 2.759450 2.165936 1.094425 2.152017 36 H 8.084537 5.669616 5.858662 4.943329 5.701882 37 H 8.784401 6.629310 6.887662 6.320882 7.019400 38 H 10.259550 8.399661 8.622938 8.284403 8.842045 39 H 8.549352 7.186431 6.925846 7.070525 7.242521 40 H 6.707378 4.996456 4.576094 4.598479 4.830943 41 H 3.889732 3.804413 2.727683 3.877760 3.831801 42 H 5.345612 6.102114 5.430747 6.190228 6.123816 43 H 4.883417 5.057068 4.691947 5.101834 5.403449 44 H 2.753648 1.092787 2.188280 2.802314 4.220984 45 H 3.320946 1.092545 2.178095 2.752283 4.172144 46 H 6.005489 4.194613 2.768972 2.163417 1.092383 47 H 6.794527 4.709790 3.505131 2.172829 1.092503 48 H 5.792671 4.231907 2.805578 2.170400 1.093125 16 17 18 19 20 16 C 0.000000 17 C 2.431118 0.000000 18 C 2.227182 1.375136 0.000000 19 C 7.736787 6.607572 5.695596 0.000000 20 C 3.590518 2.532532 1.463823 4.231833 0.000000 21 C 4.723364 3.010795 2.498837 3.715368 1.403726 22 C 5.978005 4.391796 3.769437 2.451359 2.425850 23 C 6.328010 5.208147 4.270909 1.424694 2.807141 24 C 5.537294 4.950746 3.760907 2.452466 2.425432 25 C 4.153290 3.775346 2.485065 3.717877 1.402977 26 C 3.859059 6.226636 5.764566 10.349760 6.788074 27 C 4.890054 7.253622 6.597620 10.636516 7.436464 28 C 6.144424 8.541596 7.949911 11.984600 8.818733 29 C 6.581325 8.972153 8.572456 13.004882 9.589397 30 C 5.859307 8.170732 7.955805 12.781193 9.103666 31 C 4.508566 6.801801 6.592559 11.519234 7.761737 32 H 6.787594 7.990319 7.124966 9.058864 7.253420 33 H 5.684795 7.560601 7.195259 11.341516 8.083070 34 H 2.511881 4.271054 3.261083 7.162918 3.864404 35 H 2.112607 4.240891 4.322203 9.801207 5.692044 36 H 3.490486 1.080448 2.217407 6.599730 2.935770 37 H 4.832860 2.704213 2.724573 4.581707 2.162482 38 H 6.868913 5.050047 4.644458 2.671282 3.409885 39 H 6.178739 5.895712 4.631851 2.673730 3.409169 40 H 3.768770 4.054157 2.685664 4.593401 2.150884 41 H 4.923449 7.181459 6.345884 9.903304 7.001194 42 H 7.647843 10.040249 9.651846 14.032472 10.664186 43 H 6.495288 8.710523 8.640780 13.654699 9.861555 44 H 3.317950 5.009166 4.914924 9.819667 6.043717 45 H 2.547015 3.870420 3.480977 8.060018 4.415202 46 H 2.769582 4.830270 4.201555 8.577771 5.090280 47 H 2.706455 4.528145 4.411624 9.425907 5.582851 48 H 3.436939 5.724276 5.408523 10.243139 6.525805 21 22 23 24 25 21 C 0.000000 22 C 1.383468 0.000000 23 C 2.413329 1.404055 0.000000 24 C 2.786499 2.425255 1.402664 0.000000 25 C 2.413267 2.788065 2.414339 1.385039 0.000000 26 C 8.086699 9.135768 9.085856 7.953644 6.729192 27 C 8.792904 9.713437 9.468158 8.223994 7.121858 28 C 10.174978 11.099638 10.836779 9.575289 8.494604 29 C 10.905793 11.929062 11.795117 10.591762 9.431478 30 C 10.353661 11.473069 11.499804 10.391667 9.146261 31 C 8.990338 10.130182 10.212118 9.152062 7.876855 32 H 8.158985 8.620817 8.253655 7.353020 6.814094 33 H 9.176363 10.149509 10.163652 9.188769 8.106579 34 H 5.224091 6.105739 5.920422 4.761585 3.571056 35 H 6.803532 8.073545 8.403876 7.536942 6.159316 36 H 2.896414 4.224317 5.272737 5.298494 4.308166 37 H 1.085871 2.132408 3.392032 3.872264 3.402250 38 H 2.147337 1.084848 2.157453 3.407109 3.872888 39 H 3.871386 3.407414 2.156282 1.084902 2.148024 40 H 3.395076 3.872606 3.398261 2.143585 1.084567 41 H 8.377067 9.183941 8.805686 7.507332 6.505536 42 H 11.985704 12.999983 12.840577 11.618699 10.478682 43 H 11.061549 12.232662 12.345146 11.286345 10.009609 44 H 7.057632 8.214559 8.499916 7.681043 6.431598 45 H 5.431065 6.514845 6.756200 5.970514 4.767816 46 H 6.429046 7.417170 7.316032 6.174834 4.951285 47 H 6.750437 7.906231 8.088758 7.148317 5.847542 48 H 7.820526 8.924213 8.940267 7.836611 6.557585 26 27 28 29 30 26 C 0.000000 27 C 1.395723 0.000000 28 C 2.409153 1.386830 0.000000 29 C 2.827718 2.431082 1.386991 0.000000 30 C 2.445869 2.789021 2.383846 1.390823 0.000000 31 C 1.396137 2.381035 2.723230 2.394845 1.385383 32 H 5.548372 5.476683 6.256851 7.028648 7.085301 33 H 3.045230 3.522791 3.889999 3.874149 3.433944 34 H 3.193289 3.607746 4.994096 5.877304 5.635133 35 H 2.744659 4.028706 4.984376 5.036870 4.080141 36 H 7.273431 8.325172 9.606377 10.001671 9.151982 37 H 8.399099 9.241934 10.606252 11.221804 10.547322 38 H 10.126856 10.749339 12.136166 12.934469 12.431932 39 H 8.168975 8.256641 9.560315 10.672177 10.612617 40 H 5.881421 6.158337 7.515026 8.506194 8.314527 41 H 2.147907 1.082569 2.148489 3.406449 3.871460 42 H 3.911264 3.406214 2.147567 1.083787 2.164754 43 H 3.412505 3.872570 3.381914 2.164881 1.084114 44 H 2.751717 3.993502 4.927366 4.982237 4.052227 45 H 3.456888 4.467237 5.688028 6.116745 5.425221 46 H 3.344900 3.700182 4.808621 5.521219 5.289631 47 H 4.010404 4.743030 5.675596 6.006734 5.446128 48 H 2.665445 3.191370 3.959894 4.296292 3.915048 31 32 33 34 35 31 C 0.000000 32 H 6.392815 0.000000 33 H 2.983104 4.159070 0.000000 34 H 4.433209 4.928403 4.893817 0.000000 35 H 2.805518 7.121910 4.730489 3.524275 0.000000 36 H 7.787032 8.793602 8.470513 5.310510 5.181463 37 H 9.166049 8.693261 9.399470 5.775959 6.820856 38 H 11.075187 9.450779 11.033352 7.144041 8.947148 39 H 9.445579 7.311267 9.424594 5.013571 8.074117 40 H 7.099600 6.311273 7.442531 2.719644 5.609473 41 H 3.369632 5.127898 4.100953 3.167754 4.517111 42 H 3.389324 7.786696 4.633767 6.930847 6.045067 43 H 2.135883 7.879684 3.954003 6.555987 4.551047 44 H 2.815776 5.162897 2.721017 3.608412 2.570156 45 H 4.107680 4.598174 3.812465 2.498092 3.083738 46 H 4.285961 7.331005 6.175811 2.661735 3.059769 47 H 4.446717 8.552155 6.767175 3.928001 2.517318 48 H 3.107131 7.786800 5.646410 3.745897 2.476479 36 37 38 39 40 36 H 0.000000 37 H 2.230280 0.000000 38 H 4.672070 2.458450 0.000000 39 H 6.321734 4.957125 4.301604 0.000000 40 H 4.793143 4.298477 4.957440 2.474906 0.000000 41 H 8.257466 8.937164 10.242263 7.434935 5.492320 42 H 11.065143 12.304926 14.009782 11.660756 9.535674 43 H 9.638514 11.169870 13.158416 11.562068 9.224106 44 H 5.881846 7.105163 9.048598 8.176761 5.946751 45 H 4.767030 5.597181 7.371240 6.504103 4.386080 46 H 5.851449 6.851732 8.433910 6.415861 4.098975 47 H 5.431193 6.914368 8.820677 7.585549 5.224877 48 H 6.728314 8.090446 9.907784 8.112623 5.734201 41 42 43 44 45 41 H 0.000000 42 H 4.290208 0.000000 43 H 4.955083 2.524754 0.000000 44 H 4.476606 5.979642 4.528462 0.000000 45 H 4.536327 7.172217 6.079188 1.773513 0.000000 46 H 3.531676 6.486503 6.126516 4.748079 4.368773 47 H 4.908242 6.930196 6.031268 4.909194 4.839355 48 H 3.534940 5.202305 4.624289 4.431580 4.737718 46 47 48 46 H 0.000000 47 H 1.774078 0.000000 48 H 1.771102 1.770677 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): 0.2372761 0.0718538 0.0647782 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 3123.9164395338 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 : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-22563.chk" B after Tr= 0.000003 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2919. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3070 738. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 219. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2412 611. Error on total polarization charges = 0.00496 SCF Done: E(RM06L) = -1795.27804796 A.U. after 3 cycles NFock= 3 Conv=0.53D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000105 -0.000002470 -0.000000705 2 9 -0.000000995 -0.000000618 0.000000372 3 9 0.000000277 0.000003150 0.000000636 4 8 0.000000252 0.000000866 0.000000000 5 7 -0.000001870 0.000000743 0.000000831 6 7 -0.000001427 0.000000949 0.000001396 7 7 -0.000002607 0.000001607 0.000001994 8 7 0.000000551 -0.000000884 -0.000000526 9 7 0.000001698 -0.000000150 -0.000000951 10 6 -0.000001866 0.000002039 0.000001176 11 6 -0.000001728 0.000001358 0.000001340 12 6 -0.000001207 -0.000000267 0.000000514 13 6 -0.000000212 0.000000188 0.000000100 14 6 0.000000311 -0.000000692 -0.000000323 15 6 0.000001233 -0.000000338 -0.000000751 16 6 0.000000370 -0.000001222 -0.000000541 17 6 0.000000333 -0.000002469 -0.000000816 18 6 0.000000629 -0.000001554 -0.000000666 19 6 0.000001572 -0.000000419 -0.000000853 20 6 0.000000816 -0.000001251 -0.000000750 21 6 0.000000697 -0.000001897 -0.000000904 22 6 0.000000905 -0.000001616 -0.000000900 23 6 0.000001229 -0.000000653 -0.000000886 24 6 0.000001366 -0.000000002 -0.000000790 25 6 0.000001110 -0.000000291 -0.000000679 26 6 -0.000000320 0.000000810 0.000000300 27 6 -0.000000004 0.000001735 0.000000440 28 6 -0.000000061 0.000002203 0.000000618 29 6 -0.000000506 0.000001815 0.000000705 30 6 -0.000000839 0.000000822 0.000000717 31 6 -0.000000661 0.000000324 0.000000450 32 1 -0.000002232 0.000002183 0.000001702 33 1 -0.000002158 0.000000920 0.000001538 34 1 0.000000353 0.000000455 -0.000000001 35 1 -0.000000031 -0.000001138 -0.000000257 36 1 0.000000276 -0.000003137 -0.000000908 37 1 0.000000412 -0.000002643 -0.000000890 38 1 0.000000843 -0.000002146 -0.000000963 39 1 0.000001649 0.000000717 -0.000000702 40 1 0.000001227 0.000000211 -0.000000618 41 1 0.000000363 0.000002076 0.000000336 42 1 -0.000000554 0.000002217 0.000000839 43 1 -0.000001128 0.000000451 0.000000734 44 1 -0.000001479 -0.000000592 0.000000659 45 1 -0.000001062 -0.000000559 0.000000552 46 1 0.000001578 0.000000137 -0.000000823 47 1 0.000001590 -0.000000972 -0.000001106 48 1 0.000001201 0.000000006 -0.000000640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003150 RMS 0.000001173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000290 RMS 0.000000041 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 43 DE= -1.27D-11 DEPred=-1.51D-12 R= 8.43D+00 Trust test= 8.43D+00 RLast= 1.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= -1 1 0 Eigenvalues --- 0.00164 0.00239 0.00321 0.00379 0.00598 Eigenvalues --- 0.00795 0.00956 0.01248 0.01334 0.01622 Eigenvalues --- 0.01640 0.01805 0.01883 0.02042 0.02046 Eigenvalues --- 0.02123 0.02131 0.02151 0.02173 0.02174 Eigenvalues --- 0.02184 0.02208 0.02213 0.02216 0.02232 Eigenvalues --- 0.02238 0.02254 0.02260 0.02272 0.02328 Eigenvalues --- 0.02369 0.02447 0.03325 0.03390 0.03879 Eigenvalues --- 0.04462 0.04691 0.04902 0.05042 0.05428 Eigenvalues --- 0.05545 0.05649 0.05928 0.06537 0.06769 Eigenvalues --- 0.07603 0.08334 0.08862 0.09566 0.12667 Eigenvalues --- 0.15451 0.15598 0.15881 0.15974 0.15997 Eigenvalues --- 0.16000 0.16003 0.16008 0.16015 0.16023 Eigenvalues --- 0.16028 0.16093 0.16183 0.16474 0.16702 Eigenvalues --- 0.19251 0.19468 0.20530 0.22055 0.22152 Eigenvalues --- 0.22702 0.22970 0.23273 0.23500 0.24160 Eigenvalues --- 0.24478 0.24709 0.24903 0.24966 0.24998 Eigenvalues --- 0.25155 0.25310 0.26007 0.26104 0.26354 Eigenvalues --- 0.28217 0.29543 0.29910 0.29948 0.31667 Eigenvalues --- 0.33605 0.34058 0.34308 0.34498 0.34555 Eigenvalues --- 0.34640 0.34816 0.34971 0.35315 0.35396 Eigenvalues --- 0.35442 0.35484 0.35489 0.35534 0.35565 Eigenvalues --- 0.35785 0.36014 0.36421 0.37351 0.38574 Eigenvalues --- 0.38861 0.39919 0.41619 0.42274 0.42570 Eigenvalues --- 0.42984 0.43569 0.45212 0.45538 0.46528 Eigenvalues --- 0.46620 0.46817 0.46953 0.47238 0.47571 Eigenvalues --- 0.47932 0.49551 0.49985 0.50309 0.51450 Eigenvalues --- 0.52075 0.53310 0.53531 0.54824 0.58460 Eigenvalues --- 0.63434 0.67667 1.22740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-9.80301332D-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= 1.64254187D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000287 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 3.29798 0.00000 0.00000 0.00000 0.00000 3.29798 R2 3.23768 0.00000 0.00000 0.00000 0.00000 3.23768 R3 2.57114 -0.00000 0.00000 -0.00000 -0.00000 2.57114 R4 2.54162 0.00000 0.00000 0.00000 0.00000 2.54162 R5 2.65914 0.00000 0.00000 0.00000 0.00000 2.65914 R6 1.83839 0.00000 0.00000 0.00000 0.00000 1.83839 R7 2.56786 0.00000 0.00000 0.00000 0.00000 2.56787 R8 2.55266 0.00000 0.00000 0.00000 0.00000 2.55266 R9 2.73057 0.00000 0.00000 0.00000 0.00000 2.73057 R10 2.50544 0.00000 0.00000 0.00000 0.00000 2.50544 R11 2.56839 -0.00000 0.00000 -0.00000 -0.00000 2.56839 R12 2.49712 -0.00000 0.00000 -0.00000 -0.00000 2.49712 R13 2.46813 0.00000 0.00000 0.00000 0.00000 2.46813 R14 2.60553 0.00000 0.00000 0.00000 0.00000 2.60553 R15 2.20866 0.00000 0.00000 0.00000 0.00000 2.20866 R16 2.04323 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04521 -0.00000 0.00000 -0.00000 -0.00000 2.04521 R18 2.92918 0.00000 0.00000 0.00000 0.00000 2.92918 R19 2.06507 0.00000 0.00000 0.00000 0.00000 2.06507 R20 2.06461 0.00000 0.00000 0.00000 0.00000 2.06461 R21 2.95405 -0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.87267 0.00000 0.00000 0.00000 0.00000 2.87267 R23 2.88869 -0.00000 0.00000 -0.00000 -0.00000 2.88869 R24 2.83458 -0.00000 0.00000 -0.00000 -0.00000 2.83458 R25 2.06816 -0.00000 0.00000 -0.00000 -0.00000 2.06816 R26 2.06431 0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06453 0.00000 0.00000 -0.00000 -0.00000 2.06453 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59863 0.00000 0.00000 0.00000 0.00000 2.59863 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76622 -0.00000 0.00000 -0.00000 -0.00000 2.76622 R32 2.69228 0.00000 0.00000 0.00000 0.00000 2.69228 R33 2.65266 -0.00000 0.00000 -0.00000 -0.00000 2.65266 R34 2.65124 -0.00000 0.00000 -0.00000 -0.00000 2.65124 R35 2.61438 0.00000 0.00000 0.00000 0.00000 2.61438 R36 2.05200 0.00000 0.00000 0.00000 0.00000 2.05200 R37 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R38 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R39 2.65065 0.00000 0.00000 0.00000 0.00000 2.65065 R40 2.61734 0.00000 0.00000 0.00000 0.00000 2.61734 R41 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 R42 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R43 2.63753 -0.00000 0.00000 -0.00000 -0.00000 2.63753 R44 2.63832 -0.00000 0.00000 -0.00000 -0.00000 2.63832 R45 2.62073 0.00000 0.00000 0.00000 0.00000 2.62073 R46 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 R47 2.62103 0.00000 0.00000 0.00000 0.00000 2.62103 R48 2.62828 0.00000 0.00000 0.00000 0.00000 2.62828 R49 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R50 2.61799 -0.00000 0.00000 -0.00000 -0.00000 2.61799 R51 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 A1 1.55895 0.00000 0.00000 -0.00000 -0.00000 1.55895 A2 1.86166 0.00000 0.00000 0.00000 0.00000 1.86166 A3 1.91421 -0.00000 0.00000 -0.00000 -0.00000 1.91421 A4 2.10183 0.00000 0.00000 -0.00000 -0.00000 2.10183 A5 2.26357 0.00000 0.00000 0.00000 0.00000 2.26357 A6 1.77476 -0.00000 0.00000 -0.00000 -0.00000 1.77476 A7 1.77919 0.00000 0.00000 0.00000 0.00000 1.77919 A8 1.95605 0.00000 0.00000 0.00000 0.00000 1.95605 A9 2.02392 0.00000 0.00000 0.00000 0.00000 2.02392 A10 2.11371 -0.00000 0.00000 -0.00000 -0.00000 2.11371 A11 2.14552 0.00000 0.00000 0.00000 0.00000 2.14552 A12 1.93262 0.00000 0.00000 0.00000 0.00000 1.93262 A13 2.14065 -0.00000 0.00000 -0.00000 -0.00000 2.14065 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95746 0.00000 0.00000 0.00000 0.00000 1.95746 A16 1.90353 -0.00000 0.00000 -0.00000 -0.00000 1.90353 A17 1.86020 -0.00000 0.00000 -0.00000 -0.00000 1.86020 A18 1.93026 -0.00000 0.00000 -0.00000 -0.00000 1.93026 A19 1.91651 0.00000 0.00000 0.00000 0.00000 1.91652 A20 1.89361 -0.00000 0.00000 -0.00000 -0.00000 1.89361 A21 1.91680 0.00000 0.00000 -0.00000 -0.00000 1.91680 A22 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92757 A23 1.86324 -0.00000 0.00000 0.00000 0.00000 1.86324 A24 1.91263 -0.00000 0.00000 -0.00000 -0.00000 1.91263 A25 1.91130 -0.00000 0.00000 0.00000 0.00000 1.91130 A26 1.93176 0.00000 0.00000 0.00000 0.00000 1.93176 A27 1.93599 -0.00000 0.00000 0.00000 0.00000 1.93599 A28 1.93105 0.00000 0.00000 -0.00000 -0.00000 1.93105 A29 1.88266 -0.00000 0.00000 -0.00000 -0.00000 1.88266 A30 1.92286 -0.00000 0.00000 0.00000 0.00000 1.92286 A31 1.90474 0.00000 0.00000 0.00000 0.00000 1.90474 A32 1.88520 -0.00000 0.00000 -0.00000 -0.00000 1.88520 A33 1.92245 0.00000 0.00000 0.00000 0.00000 1.92245 A34 1.93537 -0.00000 0.00000 -0.00000 -0.00000 1.93537 A35 1.93135 -0.00000 0.00000 -0.00000 -0.00000 1.93135 A36 1.89506 -0.00000 0.00000 -0.00000 -0.00000 1.89506 A37 1.88962 -0.00000 0.00000 -0.00000 -0.00000 1.88962 A38 1.88880 0.00000 0.00000 0.00000 0.00000 1.88880 A39 1.98608 -0.00000 0.00000 0.00000 0.00000 1.98608 A40 2.13230 -0.00000 0.00000 0.00000 0.00000 2.13230 A41 2.16478 0.00000 0.00000 -0.00000 -0.00000 2.16478 A42 1.93259 0.00000 0.00000 0.00000 0.00000 1.93259 A43 2.10394 0.00000 0.00000 0.00000 0.00000 2.10394 A44 2.24650 -0.00000 0.00000 -0.00000 -0.00000 2.24650 A45 1.99108 -0.00000 0.00000 -0.00000 -0.00000 1.99108 A46 2.08877 0.00000 0.00000 0.00000 0.00000 2.08877 A47 2.20329 -0.00000 0.00000 -0.00000 -0.00000 2.20329 A48 2.11593 -0.00000 0.00000 -0.00000 -0.00000 2.11593 A49 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A50 2.06984 0.00000 0.00000 0.00000 0.00000 2.06984 A51 2.11182 0.00000 0.00000 0.00000 0.00000 2.11182 A52 2.09534 -0.00000 0.00000 0.00000 0.00000 2.09534 A53 2.07597 -0.00000 0.00000 -0.00000 -0.00000 2.07597 A54 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A55 2.10185 0.00000 0.00000 0.00000 0.00000 2.10185 A56 2.08802 -0.00000 0.00000 -0.00000 -0.00000 2.08802 A57 2.09662 0.00000 0.00000 0.00000 0.00000 2.09662 A58 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A59 2.08667 -0.00000 0.00000 -0.00000 -0.00000 2.08667 A60 2.09454 -0.00000 0.00000 0.00000 0.00000 2.09454 A61 2.08808 -0.00000 0.00000 -0.00000 -0.00000 2.08808 A62 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A63 2.11017 0.00000 0.00000 0.00000 0.00000 2.11017 A64 2.07930 -0.00000 0.00000 -0.00000 -0.00000 2.07930 A65 2.09369 -0.00000 0.00000 0.00000 0.00000 2.09369 A66 2.10329 -0.00000 0.00000 -0.00000 -0.00000 2.10329 A67 2.13641 0.00000 0.00000 0.00000 0.00000 2.13641 A68 2.04284 0.00000 0.00000 0.00000 0.00000 2.04284 A69 2.09352 0.00000 0.00000 0.00000 0.00000 2.09352 A70 2.08774 -0.00000 0.00000 -0.00000 -0.00000 2.08774 A71 2.10188 0.00000 0.00000 0.00000 0.00000 2.10188 A72 2.07149 0.00000 0.00000 0.00000 0.00000 2.07149 A73 2.07487 0.00000 0.00000 0.00000 0.00000 2.07487 A74 2.13683 -0.00000 0.00000 -0.00000 -0.00000 2.13683 A75 2.06340 -0.00000 0.00000 -0.00000 -0.00000 2.06340 A76 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A77 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A78 2.08090 0.00000 0.00000 -0.00000 -0.00000 2.08090 A79 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 A80 2.08118 -0.00000 0.00000 -0.00000 -0.00000 2.08118 A81 2.08188 -0.00000 0.00000 0.00000 0.00000 2.08188 A82 2.05232 -0.00000 0.00000 -0.00000 -0.00000 2.05232 A83 2.14889 0.00000 0.00000 0.00000 0.00000 2.14889 A84 3.13996 -0.00000 0.00000 -0.00000 -0.00000 3.13996 A85 3.14334 0.00000 0.00000 0.00000 0.00000 3.14334 D1 -0.00059 0.00000 0.00000 -0.00000 -0.00000 -0.00059 D2 3.13396 -0.00000 0.00000 0.00000 0.00000 3.13396 D3 0.00467 0.00000 0.00000 0.00000 0.00000 0.00467 D4 -3.11987 0.00000 0.00000 0.00000 0.00000 -3.11987 D5 1.18123 -0.00000 0.00000 -0.00000 -0.00000 1.18123 D6 -0.93017 0.00000 0.00000 0.00000 0.00000 -0.93017 D7 -3.03132 -0.00000 0.00000 0.00000 0.00000 -3.03132 D8 0.01006 -0.00000 0.00000 -0.00000 -0.00000 0.01006 D9 3.06934 -0.00000 0.00000 -0.00000 -0.00000 3.06934 D10 -0.01253 0.00000 0.00000 0.00000 0.00000 -0.01253 D11 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D12 -3.06185 0.00000 0.00000 0.00000 0.00000 -3.06185 D13 0.08983 0.00000 0.00000 0.00000 0.00000 0.08983 D14 -1.58008 -0.00000 0.00000 -0.00000 -0.00000 -1.58008 D15 2.55883 -0.00000 0.00000 -0.00000 -0.00000 2.55883 D16 0.51778 0.00000 0.00000 -0.00000 -0.00000 0.51778 D17 1.46073 -0.00000 0.00000 -0.00000 -0.00000 1.46073 D18 -0.68355 -0.00000 0.00000 -0.00000 -0.00000 -0.68355 D19 -2.72459 0.00000 0.00000 -0.00000 -0.00000 -2.72459 D20 -0.00485 0.00000 0.00000 0.00000 0.00000 -0.00485 D21 3.12900 0.00000 0.00000 -0.00000 -0.00000 3.12900 D22 -0.00227 -0.00000 0.00000 -0.00000 -0.00000 -0.00227 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00874 0.00000 0.00000 0.00000 0.00000 0.00874 D25 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D26 -0.00369 -0.00000 0.00000 -0.00000 -0.00000 -0.00369 D27 -3.13809 -0.00000 0.00000 -0.00000 -0.00000 -3.13809 D28 0.00748 0.00000 0.00000 0.00000 0.00000 0.00748 D29 3.13968 0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00006 D104 3.13020 -0.00000 0.00000 -0.00000 -0.00000 3.13020 D105 -0.02370 -0.00000 0.00000 -0.00000 -0.00000 -0.02370 D106 3.10266 -0.00000 0.00000 -0.00000 -0.00000 3.10266 D107 -3.12688 -0.00000 0.00000 0.00000 0.00000 -3.12688 D108 -0.00052 -0.00000 0.00000 -0.00000 -0.00000 -0.00052 D109 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D110 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D111 0.01069 -0.00000 0.00000 0.00000 0.00000 0.01069 D112 -3.12936 0.00000 0.00000 0.00000 0.00000 -3.12936 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00107 D115 -0.00097 -0.00000 0.00000 -0.00000 -0.00000 -0.00097 D116 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D117 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D118 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D119 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D120 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D121 3.12684 0.00000 0.00000 -0.00000 -0.00000 3.12684 D122 0.00024 -0.00000 0.00000 0.00000 0.00000 0.00024 D123 -0.01266 0.00000 0.00000 -0.00000 -0.00000 -0.01266 D124 -3.13926 -0.00000 0.00000 0.00000 0.00000 -3.13926 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=-7.657200D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.939810 8.026656 6.699295 2 9 0 -2.031145 10.798000 2.879478 3 9 0 2.339233 9.531543 -0.080903 4 8 0 1.112799 8.395459 4.405360 5 7 0 1.139356 11.166638 5.049076 6 7 0 2.191805 10.892255 5.863666 7 7 0 2.720427 12.545348 4.390361 8 7 0 -0.473034 7.344734 6.497174 9 7 0 3.686977 4.179649 12.063184 10 6 0 3.102580 11.749378 5.423627 11 6 0 1.479734 12.142506 4.179301 12 6 0 -0.070631 10.380659 5.126950 13 6 0 -0.040782 9.164870 4.165887 14 6 0 -1.326517 8.300509 4.374251 15 6 0 -1.317394 7.078313 3.456178 16 6 0 -1.448522 7.870897 5.806222 17 6 0 -2.169813 7.337050 8.065665 18 6 0 -0.857198 7.037961 7.785337 19 6 0 2.914968 4.669668 11.335234 20 6 0 0.108893 6.436348 8.705938 21 6 0 -0.193319 6.260270 10.065390 22 6 0 0.719796 5.682360 10.929234 23 6 0 1.971645 5.265409 10.449239 24 6 0 2.286410 5.440957 9.093667 25 6 0 1.363895 6.019256 8.237590 26 6 0 0.049699 9.655052 2.729785 27 6 0 1.163336 9.349901 1.945733 28 6 0 1.254515 9.840526 0.651797 29 6 0 0.270121 10.638351 0.087717 30 6 0 -0.845346 10.949972 0.857793 31 6 0 -0.934161 10.458125 2.149878 32 1 0 4.083094 11.803812 5.876045 33 1 0 0.795934 12.522813 3.431568 34 1 0 1.005848 7.999428 5.287476 35 1 0 -2.193026 8.923966 4.132942 36 1 0 -2.718645 7.176199 8.982332 37 1 0 -1.151393 6.589213 10.456549 38 1 0 0.477422 5.552882 11.978703 39 1 0 3.253749 5.120267 8.721611 40 1 0 1.605877 6.149305 7.188392 41 1 0 1.956463 8.738950 2.357612 42 1 0 0.379185 11.004489 -0.926503 43 1 0 -1.645886 11.570371 0.471083 44 1 0 -0.927772 11.022366 4.908536 45 1 0 -0.151394 10.034143 6.159935 46 1 0 -0.427593 6.473149 3.644143 47 1 0 -2.201494 6.458724 3.623633 48 1 0 -1.308247 7.384312 2.406795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.805936 0.000000 3 F 8.723765 5.428441 0.000000 4 O 4.671380 4.240862 4.787628 0.000000 5 N 5.405766 3.859421 5.516333 2.845085 0.000000 6 N 5.936616 5.171805 6.100096 3.086244 1.358856 7 N 7.601844 5.283316 5.405601 4.450424 2.198757 8 N 2.567266 5.238367 7.480781 2.827468 4.393603 9 N 9.353346 12.682269 13.339341 9.112722 10.222822 10 C 7.210857 5.808007 5.983421 4.030492 2.081855 11 C 6.543926 3.977877 5.070030 3.771751 1.350809 12 C 4.030606 3.011464 5.800877 2.421202 1.444956 13 C 4.014730 2.878109 4.882023 1.407157 2.485925 14 C 2.843156 2.994713 5.899285 2.441362 3.840653 15 C 3.748253 3.831201 5.648026 2.922612 5.028653 16 C 1.745217 4.180097 7.194656 2.966133 4.258202 17 C 1.713306 6.236501 9.566288 5.029275 5.892042 18 C 2.548387 6.291542 8.849455 4.141006 5.340349 19 C 8.187779 11.555098 12.421653 8.071708 9.212990 20 C 3.981242 7.586264 9.579312 4.831243 6.067135 21 C 4.689769 8.695168 10.957295 6.188773 7.142260 22 C 6.064720 9.926531 11.775479 7.076460 8.051682 23 C 6.768231 10.194762 11.367449 6.860269 8.042323 24 C 6.303351 9.271211 10.045318 5.664509 7.103370 25 C 4.991782 7.941792 9.082113 4.516124 6.059091 26 C 5.229326 2.378792 3.627284 2.350385 2.975124 27 C 6.417409 3.629543 2.350102 2.638803 3.596088 28 C 7.579890 4.083490 1.344965 4.024617 4.594333 29 C 7.799845 3.621497 2.352591 4.937886 5.064558 30 C 6.859716 2.348708 3.610350 4.790105 4.642504 31 C 5.534606 1.360590 4.068175 3.678565 3.634118 32 H 8.016597 6.882949 6.609802 4.754202 3.123373 33 H 6.696958 3.357403 4.864865 4.252497 2.138570 34 H 4.190727 4.780564 5.739755 0.972834 3.178974 35 H 2.819401 2.260394 6.218280 3.358871 4.119909 36 H 2.446314 7.129862 10.642932 6.092227 6.802814 37 H 4.402457 8.712052 11.483887 6.708649 7.445879 38 H 6.757898 10.798151 12.834725 8.114152 8.942714 39 H 7.134216 9.710679 9.888374 5.825853 7.383547 40 H 4.942362 7.307875 8.051086 3.610207 5.474298 41 H 6.582634 4.518081 2.592502 2.241212 3.715551 42 H 8.833800 4.509748 2.593530 5.981137 6.025919 43 H 7.281674 2.558388 4.510286 5.759249 5.373881 44 H 4.028572 2.320527 6.147387 3.364187 2.076917 45 H 3.477956 3.857245 6.738241 2.713301 2.045138 46 H 4.249538 4.675515 5.557434 2.578281 5.143735 47 H 3.530329 4.405917 6.616948 3.917471 5.946228 48 H 4.636827 3.521261 4.909517 3.298204 5.222873 6 7 8 9 10 6 N 0.000000 7 N 2.276573 0.000000 8 N 4.481920 6.456257 0.000000 9 N 9.258976 11.392600 7.635700 0.000000 10 C 1.325822 1.359135 5.773942 10.085932 0.000000 11 C 2.215233 1.321418 5.674898 11.420798 2.082432 12 C 2.433741 3.608108 3.355039 10.034116 3.468526 13 C 3.294048 4.370617 2.989087 10.055640 4.259379 14 C 4.616719 5.864868 2.479666 10.061625 5.710760 15 C 5.714598 6.860406 3.167268 10.369501 6.725018 16 C 4.731160 6.421471 1.306078 8.896529 5.991787 17 C 6.042516 8.034219 2.310689 7.762173 7.365265 18 C 5.276819 7.393008 1.378787 6.864361 6.592038 19 C 8.317548 10.502163 6.483931 1.168772 9.225214 20 C 5.680857 7.922385 2.458137 5.400600 6.925605 21 C 6.693175 8.955338 3.739849 4.834962 7.908175 22 C 7.414162 9.688137 4.881545 3.513993 8.532179 23 C 7.262048 9.500957 5.091057 2.593465 8.281161 24 C 6.337075 8.531227 4.240363 3.517174 7.343807 25 C 5.483345 7.696183 2.856615 4.839011 6.616321 26 C 3.992556 4.271313 4.450173 11.415873 4.578544 27 C 4.334375 4.314119 5.235841 11.638861 4.649075 28 C 5.398909 4.841675 6.586490 12.968506 5.461631 29 C 6.092530 5.305976 7.244401 14.028597 6.142405 30 C 5.855457 5.266782 6.703655 13.854241 6.088678 31 C 4.873638 4.767837 5.367013 12.611416 5.355374 32 H 2.099539 2.148021 6.405270 9.826772 1.081228 33 H 3.243806 2.150225 6.149856 12.347927 3.144379 34 H 3.179141 4.940646 2.019675 8.227356 4.298481 35 H 5.108455 6.109230 3.322942 10.953160 6.139402 36 H 6.902729 8.916135 3.353682 7.713816 8.213709 37 H 7.126550 9.341583 4.087496 5.638892 8.369820 38 H 8.297089 10.559763 5.844763 3.492012 9.394522 39 H 6.527742 8.612548 4.877016 3.498365 7.405718 40 H 4.959212 7.069693 2.495738 5.654566 6.059317 41 H 4.121229 4.382280 4.998227 10.861861 4.447101 42 H 7.028839 6.010383 8.320522 15.041672 6.949524 43 H 6.653394 5.947773 7.452876 14.745813 6.863502 44 H 3.265113 3.987146 4.031816 10.922805 4.127663 45 H 2.512909 4.205342 2.729488 9.157322 3.751337 46 H 5.596072 6.880296 2.983540 9.647283 6.592971 47 H 6.631366 7.865124 3.468404 10.540128 7.704816 48 H 6.042019 6.841129 4.174967 11.334372 6.900034 11 12 13 14 15 11 C 0.000000 12 C 2.530963 0.000000 13 C 3.343421 1.550057 0.000000 14 C 4.761721 2.543782 1.563218 0.000000 15 C 5.830342 3.905303 2.546988 1.528629 0.000000 16 C 5.428462 2.942600 2.519285 1.499998 2.483565 17 C 7.177425 4.722941 4.804370 3.907165 4.694778 18 C 6.672415 4.342734 4.276762 3.667396 4.353737 19 C 10.445601 8.948296 8.963416 8.923479 9.262504 20 C 7.411470 5.329069 5.298990 4.929402 5.477810 21 C 8.487983 6.432795 6.577546 6.151080 6.753846 22 C 9.374038 7.507682 7.645208 7.349143 7.870540 23 C 9.319257 7.659206 7.663952 7.549515 7.937714 24 C 8.349400 6.759523 6.600482 6.595694 6.888369 25 C 7.346926 5.545790 5.333551 5.231427 5.583263 26 C 3.214581 2.507466 1.520150 2.536341 3.006023 27 C 3.589927 3.564447 2.532434 3.632946 3.687218 28 C 4.218189 4.698378 3.805672 4.784355 4.702031 29 C 4.524014 5.057310 4.347330 5.137036 5.151757 30 C 4.226174 4.376072 3.844139 4.429070 4.686595 31 C 3.575274 3.100748 2.556350 3.123633 3.643682 32 H 3.125882 4.454205 5.186039 6.617583 7.573069 33 H 1.082276 2.866021 3.537668 4.818848 5.840320 34 H 4.314825 2.618174 1.926564 2.522808 3.098316 35 H 4.883679 2.759451 2.165936 1.094425 2.152017 36 H 8.084535 5.669614 5.858661 4.943329 5.701883 37 H 8.784403 6.629309 6.887662 6.320882 7.019400 38 H 10.259554 8.399662 8.622939 8.284403 8.842044 39 H 8.549360 7.186433 6.925848 7.070525 7.242519 40 H 6.707384 4.996457 4.576096 4.598479 4.830942 41 H 3.889732 3.804413 2.727683 3.877760 3.831801 42 H 5.345608 6.102114 5.430747 6.190228 6.123817 43 H 4.883413 5.057068 4.691947 5.101834 5.403451 44 H 2.753649 1.092787 2.188280 2.802313 4.220984 45 H 3.320946 1.092545 2.178095 2.752284 4.172145 46 H 6.005490 4.194613 2.768972 2.163417 1.092383 47 H 6.794526 4.709789 3.505131 2.172829 1.092503 48 H 5.792670 4.231907 2.805577 2.170400 1.093125 16 17 18 19 20 16 C 0.000000 17 C 2.431118 0.000000 18 C 2.227182 1.375136 0.000000 19 C 7.736787 6.607572 5.695596 0.000000 20 C 3.590518 2.532532 1.463823 4.231833 0.000000 21 C 4.723364 3.010795 2.498837 3.715369 1.403726 22 C 5.978005 4.391795 3.769437 2.451359 2.425850 23 C 6.328010 5.208147 4.270909 1.424694 2.807141 24 C 5.537294 4.950746 3.760907 2.452466 2.425432 25 C 4.153290 3.775346 2.485065 3.717877 1.402977 26 C 3.859059 6.226635 5.764567 10.349762 6.788075 27 C 4.890054 7.253622 6.597621 10.636519 7.436465 28 C 6.144424 8.541596 7.949912 11.984603 8.818734 29 C 6.581325 8.972153 8.572456 13.004885 9.589398 30 C 5.859307 8.170731 7.955805 12.781195 9.103667 31 C 4.508566 6.801800 6.592559 11.519235 7.761737 32 H 6.787596 7.990322 7.124971 9.058877 7.253429 33 H 5.684794 7.560598 7.195259 11.341522 8.083072 34 H 2.511882 4.271054 3.261084 7.162919 3.864405 35 H 2.112607 4.240891 4.322203 9.801207 5.692044 36 H 3.490486 1.080448 2.217407 6.599730 2.935770 37 H 4.832860 2.704212 2.724573 4.581707 2.162482 38 H 6.868913 5.050047 4.644458 2.671282 3.409885 39 H 6.178739 5.895712 4.631851 2.673730 3.409169 40 H 3.768770 4.054157 2.685664 4.593402 2.150884 41 H 4.923449 7.181459 6.345884 9.903307 7.001195 42 H 7.647843 10.040249 9.651847 14.032475 10.664187 43 H 6.495288 8.710521 8.640780 13.654701 9.861555 44 H 3.317947 5.009160 4.914921 9.819667 6.043715 45 H 2.547015 3.870418 3.480976 8.060018 4.415202 46 H 2.769582 4.830271 4.201554 8.577769 5.090278 47 H 2.706455 4.528147 4.411624 9.425905 5.582850 48 H 3.436939 5.724277 5.408522 10.243137 6.525804 21 22 23 24 25 21 C 0.000000 22 C 1.383468 0.000000 23 C 2.413329 1.404055 0.000000 24 C 2.786499 2.425255 1.402664 0.000000 25 C 2.413267 2.788065 2.414339 1.385039 0.000000 26 C 8.086700 9.135769 9.085857 7.953645 6.729193 27 C 8.792905 9.713438 9.468160 8.223996 7.121860 28 C 10.174979 11.099639 10.836782 9.575291 8.494606 29 C 10.905794 11.929063 11.795118 10.591764 9.431480 30 C 10.353661 11.473070 11.499805 10.391668 9.146262 31 C 8.990338 10.130182 10.212120 9.152063 7.876856 32 H 8.158994 8.620827 8.253667 7.353032 6.814105 33 H 9.176365 10.149512 10.163656 9.188774 8.106583 34 H 5.224092 6.105740 5.920424 4.761587 3.571058 35 H 6.803533 8.073545 8.403876 7.536942 6.159316 36 H 2.896414 4.224317 5.272737 5.298494 4.308166 37 H 1.085871 2.132408 3.392032 3.872264 3.402250 38 H 2.147337 1.084848 2.157453 3.407109 3.872888 39 H 3.871386 3.407414 2.156282 1.084902 2.148024 40 H 3.395076 3.872606 3.398261 2.143585 1.084567 41 H 8.377068 9.183942 8.805688 7.507334 6.505538 42 H 11.985704 12.999984 12.840579 11.618701 10.478684 43 H 11.061549 12.232663 12.345147 11.286347 10.009610 44 H 7.057629 8.214557 8.499915 7.681043 6.431598 45 H 5.431064 6.514845 6.756200 5.970514 4.767816 46 H 6.429045 7.417169 7.316030 6.174831 4.951283 47 H 6.750437 7.906231 8.088757 7.148315 5.847541 48 H 7.820526 8.924212 8.940265 7.836610 6.557583 26 27 28 29 30 26 C 0.000000 27 C 1.395723 0.000000 28 C 2.409153 1.386830 0.000000 29 C 2.827717 2.431082 1.386991 0.000000 30 C 2.445869 2.789021 2.383846 1.390823 0.000000 31 C 1.396137 2.381035 2.723230 2.394845 1.385383 32 H 5.548370 5.476680 6.256846 7.028642 7.085296 33 H 3.045229 3.522791 3.889998 3.874147 3.433940 34 H 3.193289 3.607746 4.994097 5.877304 5.635133 35 H 2.744658 4.028706 4.984375 5.036869 4.080140 36 H 7.273430 8.325172 9.606376 10.001670 9.151981 37 H 8.399099 9.241935 10.606253 11.221804 10.547322 38 H 10.126857 10.749341 12.136168 12.934470 12.431932 39 H 8.168978 8.256644 9.560318 10.672180 10.612619 40 H 5.881423 6.158339 7.515028 8.506196 8.314528 41 H 2.147907 1.082570 2.148489 3.406449 3.871460 42 H 3.911264 3.406214 2.147567 1.083787 2.164754 43 H 3.412504 3.872570 3.381914 2.164881 1.084114 44 H 2.751718 3.993504 4.927367 4.982239 4.052228 45 H 3.456889 4.467237 5.688027 6.116746 5.425221 46 H 3.344901 3.700184 4.808623 5.521221 5.289633 47 H 4.010404 4.743030 5.675597 6.006735 5.446129 48 H 2.665445 3.191370 3.959894 4.296294 3.915050 31 32 33 34 35 31 C 0.000000 32 H 6.392811 0.000000 33 H 2.983101 4.159069 0.000000 34 H 4.433209 4.928406 4.893819 0.000000 35 H 2.805517 7.121910 4.730487 3.524275 0.000000 36 H 7.787031 8.793604 8.470509 5.310510 5.181463 37 H 9.166048 8.693268 9.399470 5.775959 6.820856 38 H 11.075187 9.450790 11.033354 7.144042 8.947149 39 H 9.445580 7.311280 9.424600 5.013573 8.074118 40 H 7.099602 6.311284 7.442536 2.719646 5.609473 41 H 3.369632 5.127896 4.100955 3.167754 4.517111 42 H 3.389324 7.786689 4.633764 6.930847 6.045067 43 H 2.135883 7.879678 3.953998 6.555987 4.551047 44 H 2.815777 5.162898 2.721017 3.608412 2.570155 45 H 4.107681 4.598175 3.812466 2.498091 3.083741 46 H 4.285963 7.331006 6.175811 2.661734 3.059769 47 H 4.446718 8.552156 6.767173 3.928000 2.517318 48 H 3.107133 7.786799 5.646408 3.745895 2.476480 36 37 38 39 40 36 H 0.000000 37 H 2.230279 0.000000 38 H 4.672070 2.458450 0.000000 39 H 6.321734 4.957125 4.301604 0.000000 40 H 4.793144 4.298477 4.957440 2.474906 0.000000 41 H 8.257466 8.937165 10.242265 7.434938 5.492323 42 H 11.065143 12.304926 14.009783 11.660759 9.535676 43 H 9.638512 11.169869 13.158416 11.562070 9.224107 44 H 5.881840 7.105160 9.048596 8.176762 5.946751 45 H 4.767027 5.597180 7.371239 6.504104 4.386080 46 H 5.851449 6.851731 8.433909 6.415859 4.098972 47 H 5.431195 6.914368 8.820677 7.585547 5.224876 48 H 6.728315 8.090446 9.907783 8.112621 5.734199 41 42 43 44 45 41 H 0.000000 42 H 4.290208 0.000000 43 H 4.955083 2.524754 0.000000 44 H 4.476607 5.979643 4.528464 0.000000 45 H 4.536326 7.172217 6.079189 1.773513 0.000000 46 H 3.531677 6.486505 6.126518 4.748078 4.368773 47 H 4.908242 6.930197 6.031269 4.909193 4.839356 48 H 3.534939 5.202306 4.624291 4.431580 4.737719 46 47 48 46 H 0.000000 47 H 1.774078 0.000000 48 H 1.771102 1.770677 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): 0.2372762 0.0718538 0.0647782 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 3123.9163746783 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 : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-22563.chk" B after Tr= -0.000003 0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2025. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2780 411. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2025. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2199 1149. Error on total polarization charges = 0.00496 SCF Done: E(RM06L) = -1795.27804796 A.U. after 3 cycles NFock= 3 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 0.000000107 -0.000002490 -0.000000708 2 9 -0.000000989 -0.000000620 0.000000388 3 9 0.000000273 0.000003149 0.000000633 4 8 0.000000249 0.000000853 0.000000091 5 7 -0.000001629 0.000000737 0.000000940 6 7 -0.000001494 0.000000931 0.000001144 7 7 -0.000002466 0.000001773 0.000001722 8 7 0.000000551 -0.000000851 -0.000000524 9 7 0.000001716 -0.000000159 -0.000000937 10 6 -0.000002040 0.000001840 0.000001565 11 6 -0.000002035 0.000001206 0.000001425 12 6 -0.000001134 -0.000000164 0.000000585 13 6 -0.000000194 0.000000226 0.000000133 14 6 0.000000297 -0.000000668 -0.000000331 15 6 0.000001245 -0.000000353 -0.000000752 16 6 0.000000378 -0.000001253 -0.000000501 17 6 0.000000343 -0.000002461 -0.000000782 18 6 0.000000607 -0.000001567 -0.000000715 19 6 0.000001414 -0.000000324 -0.000000992 20 6 0.000000820 -0.000001263 -0.000000749 21 6 0.000000710 -0.000001906 -0.000000867 22 6 0.000000975 -0.000001644 -0.000000922 23 6 0.000001289 -0.000000683 -0.000000853 24 6 0.000001352 -0.000000016 -0.000000702 25 6 0.000001133 -0.000000303 -0.000000672 26 6 -0.000000293 0.000000779 0.000000312 27 6 -0.000000009 0.000001729 0.000000467 28 6 -0.000000063 0.000002202 0.000000642 29 6 -0.000000499 0.000001817 0.000000679 30 6 -0.000000839 0.000000826 0.000000696 31 6 -0.000000675 0.000000301 0.000000503 32 1 -0.000002107 0.000002210 0.000001738 33 1 -0.000002199 0.000000972 0.000001453 34 1 0.000000365 0.000000484 -0.000000082 35 1 -0.000000041 -0.000001147 -0.000000259 36 1 0.000000288 -0.000003128 -0.000000937 37 1 0.000000432 -0.000002646 -0.000000894 38 1 0.000000842 -0.000002135 -0.000001005 39 1 0.000001611 0.000000733 -0.000000698 40 1 0.000001222 0.000000210 -0.000000600 41 1 0.000000353 0.000002087 0.000000318 42 1 -0.000000551 0.000002217 0.000000837 43 1 -0.000001130 0.000000459 0.000000721 44 1 -0.000001488 -0.000000601 0.000000653 45 1 -0.000001049 -0.000000535 0.000000409 46 1 0.000001563 0.000000147 -0.000000825 47 1 0.000001589 -0.000000974 -0.000001107 48 1 0.000001198 0.000000006 -0.000000640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003149 RMS 0.000001170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000102 RMS 0.000000018 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 44 Trust test= 0.00D+00 RLast= 1.12D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00164 0.00237 0.00323 0.00380 0.00596 Eigenvalues --- 0.00794 0.00955 0.01247 0.01334 0.01622 Eigenvalues --- 0.01640 0.01805 0.01883 0.02043 0.02047 Eigenvalues --- 0.02123 0.02131 0.02151 0.02173 0.02174 Eigenvalues --- 0.02184 0.02208 0.02213 0.02216 0.02231 Eigenvalues --- 0.02238 0.02254 0.02260 0.02272 0.02328 Eigenvalues --- 0.02369 0.02447 0.03324 0.03392 0.03878 Eigenvalues --- 0.04457 0.04687 0.04903 0.05042 0.05431 Eigenvalues --- 0.05544 0.05649 0.05928 0.06538 0.06770 Eigenvalues --- 0.07605 0.08335 0.08863 0.09567 0.12666 Eigenvalues --- 0.15449 0.15592 0.15864 0.15972 0.15996 Eigenvalues --- 0.16000 0.16003 0.16008 0.16013 0.16022 Eigenvalues --- 0.16027 0.16091 0.16183 0.16472 0.16708 Eigenvalues --- 0.19247 0.19465 0.20527 0.22057 0.22152 Eigenvalues --- 0.22694 0.22972 0.23279 0.23495 0.24168 Eigenvalues --- 0.24472 0.24713 0.24903 0.24967 0.24997 Eigenvalues --- 0.25158 0.25307 0.26018 0.26105 0.26343 Eigenvalues --- 0.28224 0.29538 0.29910 0.29949 0.31663 Eigenvalues --- 0.33615 0.34054 0.34314 0.34496 0.34551 Eigenvalues --- 0.34639 0.34819 0.34972 0.35317 0.35397 Eigenvalues --- 0.35444 0.35484 0.35488 0.35531 0.35562 Eigenvalues --- 0.35774 0.36015 0.36388 0.37364 0.38558 Eigenvalues --- 0.38863 0.39930 0.41610 0.42269 0.42534 Eigenvalues --- 0.43014 0.43527 0.45214 0.45565 0.46550 Eigenvalues --- 0.46632 0.46840 0.46974 0.47242 0.47573 Eigenvalues --- 0.47937 0.49555 0.49971 0.50282 0.51716 Eigenvalues --- 0.52086 0.53282 0.53530 0.54822 0.58406 Eigenvalues --- 0.63408 0.67431 1.22709 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-2.28721629D-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= 1.64259196D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000111 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 3.29798 -0.00000 0.00000 0.00000 0.00000 3.29798 R2 3.23768 0.00000 0.00000 0.00000 0.00000 3.23768 R3 2.57114 -0.00000 0.00000 -0.00000 -0.00000 2.57114 R4 2.54162 0.00000 0.00000 0.00000 0.00000 2.54162 R5 2.65914 0.00000 0.00000 0.00000 0.00000 2.65914 R6 1.83839 -0.00000 0.00000 -0.00000 -0.00000 1.83839 R7 2.56787 0.00000 0.00000 0.00000 0.00000 2.56787 R8 2.55266 -0.00000 0.00000 -0.00000 -0.00000 2.55266 R9 2.73057 -0.00000 0.00000 -0.00000 -0.00000 2.73057 R10 2.50544 0.00000 0.00000 0.00000 0.00000 2.50544 R11 2.56839 0.00000 0.00000 0.00000 0.00000 2.56839 R12 2.49712 -0.00000 0.00000 -0.00000 -0.00000 2.49712 R13 2.46813 -0.00000 0.00000 -0.00000 -0.00000 2.46813 R14 2.60553 -0.00000 0.00000 -0.00000 -0.00000 2.60553 R15 2.20866 0.00000 0.00000 0.00000 0.00000 2.20866 R16 2.04322 0.00000 0.00000 0.00000 0.00000 2.04322 R17 2.04521 -0.00000 0.00000 -0.00000 -0.00000 2.04521 R18 2.92918 -0.00000 0.00000 -0.00000 -0.00000 2.92918 R19 2.06507 0.00000 0.00000 0.00000 0.00000 2.06507 R20 2.06461 -0.00000 0.00000 -0.00000 -0.00000 2.06461 R21 2.95405 0.00000 0.00000 0.00000 0.00000 2.95405 R22 2.87267 -0.00000 0.00000 -0.00000 -0.00000 2.87267 R23 2.88869 -0.00000 0.00000 -0.00000 -0.00000 2.88869 R24 2.83458 -0.00000 0.00000 -0.00000 -0.00000 2.83458 R25 2.06816 -0.00000 0.00000 -0.00000 -0.00000 2.06816 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59863 0.00000 0.00000 0.00000 0.00000 2.59863 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76622 -0.00000 0.00000 -0.00000 -0.00000 2.76622 R32 2.69228 -0.00000 0.00000 -0.00000 -0.00000 2.69228 R33 2.65266 -0.00000 0.00000 -0.00000 -0.00000 2.65266 R34 2.65124 -0.00000 0.00000 -0.00000 -0.00000 2.65124 R35 2.61438 -0.00000 0.00000 -0.00000 -0.00000 2.61438 R36 2.05200 -0.00000 0.00000 -0.00000 -0.00000 2.05200 R37 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R38 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R39 2.65065 -0.00000 0.00000 -0.00000 -0.00000 2.65065 R40 2.61734 -0.00000 0.00000 -0.00000 -0.00000 2.61734 R41 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 R42 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R43 2.63753 -0.00000 0.00000 -0.00000 -0.00000 2.63753 R44 2.63832 -0.00000 0.00000 -0.00000 -0.00000 2.63832 R45 2.62073 0.00000 0.00000 0.00000 0.00000 2.62073 R46 2.04576 -0.00000 0.00000 -0.00000 -0.00000 2.04576 R47 2.62103 0.00000 0.00000 0.00000 0.00000 2.62103 R48 2.62828 0.00000 0.00000 0.00000 0.00000 2.62828 R49 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R50 2.61799 -0.00000 0.00000 -0.00000 -0.00000 2.61799 R51 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 A1 1.55895 -0.00000 0.00000 -0.00000 -0.00000 1.55895 A2 1.86166 0.00000 0.00000 0.00000 0.00000 1.86166 A3 1.91421 0.00000 0.00000 0.00000 0.00000 1.91421 A4 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10183 A5 2.26357 0.00000 0.00000 0.00000 0.00000 2.26357 A6 1.77476 -0.00000 0.00000 -0.00000 -0.00000 1.77476 A7 1.77919 0.00000 0.00000 0.00000 0.00000 1.77919 A8 1.95605 0.00000 0.00000 0.00000 0.00000 1.95605 A9 2.02392 -0.00000 0.00000 -0.00000 -0.00000 2.02392 A10 2.11371 -0.00000 0.00000 -0.00000 -0.00000 2.11371 A11 2.14552 0.00000 0.00000 0.00000 0.00000 2.14552 A12 1.93262 -0.00000 0.00000 -0.00000 -0.00000 1.93262 A13 2.14065 -0.00000 0.00000 -0.00000 -0.00000 2.14065 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95746 0.00000 0.00000 -0.00000 -0.00000 1.95746 A16 1.90353 0.00000 0.00000 0.00000 0.00000 1.90353 A17 1.86020 -0.00000 0.00000 -0.00000 -0.00000 1.86020 A18 1.93026 0.00000 0.00000 0.00000 0.00000 1.93026 A19 1.91652 -0.00000 0.00000 -0.00000 -0.00000 1.91652 A20 1.89361 0.00000 0.00000 0.00000 0.00000 1.89361 A21 1.91680 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-3.13942 D120 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D121 3.12684 -0.00000 0.00000 0.00000 0.00000 3.12684 D122 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D123 -0.01266 -0.00000 0.00000 0.00000 0.00000 -0.01266 D124 -3.13926 -0.00000 0.00000 -0.00000 -0.00000 -3.13926 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000007 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.759280D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.939811 8.026655 6.699295 2 9 0 -2.031145 10.798000 2.879478 3 9 0 2.339233 9.531543 -0.080903 4 8 0 1.112799 8.395459 4.405360 5 7 0 1.139357 11.166637 5.049077 6 7 0 2.191804 10.892254 5.863668 7 7 0 2.720429 12.545346 4.390363 8 7 0 -0.473034 7.344734 6.497174 9 7 0 3.686978 4.179651 12.063184 10 6 0 3.102580 11.749376 5.423630 11 6 0 1.479736 12.142505 4.179302 12 6 0 -0.070632 10.380659 5.126950 13 6 0 -0.040782 9.164870 4.165887 14 6 0 -1.326518 8.300510 4.374251 15 6 0 -1.317395 7.078313 3.456177 16 6 0 -1.448522 7.870897 5.806222 17 6 0 -2.169814 7.337049 8.065665 18 6 0 -0.857198 7.037961 7.785336 19 6 0 2.914969 4.669670 11.335233 20 6 0 0.108893 6.436349 8.705938 21 6 0 -0.193318 6.260270 10.065390 22 6 0 0.719796 5.682361 10.929234 23 6 0 1.971646 5.265410 10.449238 24 6 0 2.286411 5.440958 9.093667 25 6 0 1.363895 6.019257 8.237590 26 6 0 0.049698 9.655052 2.729785 27 6 0 1.163335 9.349901 1.945733 28 6 0 1.254515 9.840526 0.651797 29 6 0 0.270120 10.638351 0.087717 30 6 0 -0.845346 10.949972 0.857793 31 6 0 -0.934161 10.458125 2.149878 32 1 0 4.083094 11.803809 5.876049 33 1 0 0.795936 12.522812 3.431568 34 1 0 1.005848 7.999429 5.287476 35 1 0 -2.193027 8.923966 4.132942 36 1 0 -2.718645 7.176198 8.982332 37 1 0 -1.151393 6.589214 10.456548 38 1 0 0.477423 5.552883 11.978703 39 1 0 3.253750 5.120268 8.721611 40 1 0 1.605878 6.149305 7.188392 41 1 0 1.956463 8.738950 2.357611 42 1 0 0.379185 11.004489 -0.926503 43 1 0 -1.645886 11.570371 0.471083 44 1 0 -0.927772 11.022366 4.908535 45 1 0 -0.151395 10.034143 6.159935 46 1 0 -0.427593 6.473149 3.644143 47 1 0 -2.201494 6.458724 3.623632 48 1 0 -1.308248 7.384312 2.406795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.805936 0.000000 3 F 8.723765 5.428441 0.000000 4 O 4.671380 4.240861 4.787628 0.000000 5 N 5.405766 3.859422 5.516333 2.845085 0.000000 6 N 5.936615 5.171805 6.100097 3.086243 1.358856 7 N 7.601845 5.283318 5.405602 4.450423 2.198757 8 N 2.567266 5.238366 7.480781 2.827468 4.393602 9 N 9.353346 12.682268 13.339341 9.112722 10.222820 10 C 7.210857 5.808008 5.983424 4.030492 2.081855 11 C 6.543927 3.977879 5.070030 3.771750 1.350809 12 C 4.030607 3.011464 5.800877 2.421202 1.444956 13 C 4.014730 2.878108 4.882023 1.407157 2.485925 14 C 2.843156 2.994713 5.899285 2.441362 3.840653 15 C 3.748253 3.831200 5.648026 2.922612 5.028653 16 C 1.745217 4.180097 7.194656 2.966133 4.258202 17 C 1.713306 6.236501 9.566288 5.029275 5.892041 18 C 2.548387 6.291541 8.849454 4.141005 5.340348 19 C 8.187779 11.555097 12.421653 8.071708 9.212988 20 C 3.981242 7.586264 9.579311 4.831242 6.067134 21 C 4.689769 8.695167 10.957295 6.188773 7.142259 22 C 6.064719 9.926530 11.775478 7.076459 8.051681 23 C 6.768231 10.194761 11.367448 6.860268 8.042321 24 C 6.303351 9.271210 10.045318 5.664509 7.103369 25 C 4.991782 7.941792 9.082112 4.516124 6.059089 26 C 5.229326 2.378792 3.627284 2.350385 2.975124 27 C 6.417409 3.629543 2.350102 2.638803 3.596088 28 C 7.579890 4.083489 1.344965 4.024617 4.594334 29 C 7.799845 3.621497 2.352591 4.937886 5.064558 30 C 6.859716 2.348708 3.610351 4.790105 4.642505 31 C 5.534606 1.360590 4.068175 3.678564 3.634119 32 H 8.016596 6.882951 6.609805 4.754202 3.123373 33 H 6.696960 3.357405 4.864864 4.252496 2.138570 34 H 4.190727 4.780563 5.739755 0.972834 3.178973 35 H 2.819401 2.260394 6.218280 3.358871 4.119910 36 H 2.446314 7.129862 10.642932 6.092227 6.802814 37 H 4.402457 8.712051 11.483887 6.708648 7.445877 38 H 6.757898 10.798150 12.834725 8.114152 8.942712 39 H 7.134216 9.710678 9.888374 5.825853 7.383545 40 H 4.942362 7.307875 8.051086 3.610207 5.474297 41 H 6.582634 4.518080 2.592502 2.241212 3.715551 42 H 8.833800 4.509748 2.593530 5.981137 6.025920 43 H 7.281674 2.558388 4.510286 5.759249 5.373882 44 H 4.028574 2.320527 6.147387 3.364187 2.076917 45 H 3.477956 3.857244 6.738241 2.713302 2.045138 46 H 4.249538 4.675514 5.557434 2.578281 5.143735 47 H 3.530329 4.405917 6.616948 3.917471 5.946228 48 H 4.636826 3.521260 4.909517 3.298204 5.222873 6 7 8 9 10 6 N 0.000000 7 N 2.276573 0.000000 8 N 4.481918 6.456255 0.000000 9 N 9.258973 11.392596 7.635700 0.000000 10 C 1.325822 1.359135 5.773940 10.085928 0.000000 11 C 2.215233 1.321418 5.674897 11.420795 2.082432 12 C 2.433741 3.608108 3.355039 10.034116 3.468526 13 C 3.294048 4.370617 2.989086 10.055640 4.259379 14 C 4.616718 5.864867 2.479666 10.061625 5.710760 15 C 5.714598 6.860406 3.167268 10.369501 6.725018 16 C 4.731159 6.421470 1.306078 8.896529 5.991786 17 C 6.042514 8.034218 2.310689 7.762173 7.365264 18 C 5.276817 7.393007 1.378787 6.864361 6.592035 19 C 8.317545 10.502159 6.483930 1.168772 9.225210 20 C 5.680854 7.922383 2.458137 5.400600 6.925602 21 C 6.693172 8.955335 3.739849 4.834962 7.908171 22 C 7.414159 9.688133 4.881545 3.513993 8.532175 23 C 7.262045 9.500953 5.091057 2.593465 8.281157 24 C 6.337071 8.531223 4.240363 3.517174 7.343803 25 C 5.483342 7.696180 2.856615 4.839011 6.616318 26 C 3.992557 4.271314 4.450173 11.415873 4.578546 27 C 4.334376 4.314119 5.235840 11.638861 4.649077 28 C 5.398911 4.841676 6.586490 12.968506 5.461633 29 C 6.092532 5.305978 7.244400 14.028597 6.142407 30 C 5.855458 5.266785 6.703654 13.854241 6.088681 31 C 4.873639 4.767839 5.367013 12.611415 5.355376 32 H 2.099539 2.148022 6.405268 9.826766 1.081228 33 H 3.243806 2.150225 6.149855 12.347925 3.144379 34 H 3.179139 4.940644 2.019675 8.227355 4.298479 35 H 5.108454 6.109231 3.322942 10.953160 6.139402 36 H 6.902728 8.916135 3.353682 7.713815 8.213707 37 H 7.126547 9.341580 4.087496 5.638892 8.369817 38 H 8.297086 10.559759 5.844763 3.492012 9.394517 39 H 6.527739 8.612544 4.877016 3.498365 7.405714 40 H 4.959210 7.069690 2.495738 5.654566 6.059314 41 H 4.121230 4.382280 4.998227 10.861861 4.447102 42 H 7.028841 6.010385 8.320521 15.041672 6.949527 43 H 6.653396 5.947776 7.452876 14.745812 6.863504 44 H 3.265113 3.987146 4.031816 10.922805 4.127663 45 H 2.512909 4.205341 2.729488 9.157322 3.751336 46 H 5.596072 6.880296 2.983541 9.647283 6.592971 47 H 6.631366 7.865124 3.468405 10.540128 7.704816 48 H 6.042018 6.841129 4.174967 11.334372 6.900034 11 12 13 14 15 11 C 0.000000 12 C 2.530963 0.000000 13 C 3.343421 1.550057 0.000000 14 C 4.761722 2.543782 1.563218 0.000000 15 C 5.830342 3.905303 2.546988 1.528629 0.000000 16 C 5.428462 2.942601 2.519285 1.499997 2.483565 17 C 7.177425 4.722941 4.804370 3.907165 4.694778 18 C 6.672414 4.342734 4.276762 3.667396 4.353737 19 C 10.445598 8.948296 8.963415 8.923479 9.262505 20 C 7.411468 5.329068 5.298990 4.929402 5.477810 21 C 8.487982 6.432795 6.577546 6.151080 6.753846 22 C 9.374036 7.507682 7.645208 7.349143 7.870540 23 C 9.319255 7.659205 7.663952 7.549515 7.937714 24 C 8.349398 6.759523 6.600482 6.595694 6.888370 25 C 7.346924 5.545790 5.333551 5.231427 5.583263 26 C 3.214581 2.507466 1.520150 2.536341 3.006022 27 C 3.589927 3.564446 2.532434 3.632946 3.687218 28 C 4.218189 4.698377 3.805672 4.784355 4.702031 29 C 4.524015 5.057310 4.347330 5.137035 5.151757 30 C 4.226176 4.376071 3.844138 4.429069 4.686595 31 C 3.575275 3.100748 2.556350 3.123633 3.643681 32 H 3.125882 4.454205 5.186039 6.617583 7.573069 33 H 1.082276 2.866021 3.537668 4.818848 5.840320 34 H 4.314823 2.618174 1.926564 2.522808 3.098317 35 H 4.883679 2.759451 2.165936 1.094425 2.152017 36 H 8.084535 5.669614 5.858661 4.943329 5.701883 37 H 8.784401 6.629308 6.887662 6.320881 7.019400 38 H 10.259552 8.399661 8.622939 8.284403 8.842044 39 H 8.549357 7.186433 6.925847 7.070525 7.242520 40 H 6.707382 4.996457 4.576096 4.598479 4.830942 41 H 3.889732 3.804413 2.727683 3.877760 3.831801 42 H 5.345609 6.102114 5.430747 6.190228 6.123817 43 H 4.883415 5.057068 4.691947 5.101834 5.403450 44 H 2.753649 1.092787 2.188280 2.802314 4.220984 45 H 3.320946 1.092545 2.178095 2.752284 4.172145 46 H 6.005489 4.194613 2.768972 2.163417 1.092383 47 H 6.794527 4.709789 3.505131 2.172829 1.092503 48 H 5.792671 4.231907 2.805577 2.170400 1.093125 16 17 18 19 20 16 C 0.000000 17 C 2.431118 0.000000 18 C 2.227182 1.375136 0.000000 19 C 7.736787 6.607572 5.695596 0.000000 20 C 3.590518 2.532532 1.463822 4.231833 0.000000 21 C 4.723364 3.010795 2.498837 3.715368 1.403726 22 C 5.978005 4.391795 3.769437 2.451359 2.425850 23 C 6.328010 5.208147 4.270909 1.424694 2.807141 24 C 5.537294 4.950746 3.760907 2.452466 2.425432 25 C 4.153290 3.775346 2.485065 3.717877 1.402977 26 C 3.859059 6.226635 5.764567 10.349761 6.788075 27 C 4.890054 7.253622 6.597620 10.636518 7.436465 28 C 6.144424 8.541596 7.949911 11.984602 8.818733 29 C 6.581325 8.972153 8.572456 13.004884 9.589398 30 C 5.859307 8.170731 7.955805 12.781194 9.103666 31 C 4.508566 6.801800 6.592559 11.519235 7.761737 32 H 6.787595 7.990320 7.124968 9.058872 7.253425 33 H 5.684794 7.560599 7.195258 11.341520 8.083071 34 H 2.511882 4.271054 3.261084 7.162919 3.864405 35 H 2.112607 4.240891 4.322203 9.801207 5.692044 36 H 3.490486 1.080448 2.217407 6.599730 2.935770 37 H 4.832860 2.704212 2.724573 4.581707 2.162482 38 H 6.868913 5.050047 4.644458 2.671282 3.409885 39 H 6.178739 5.895712 4.631851 2.673730 3.409169 40 H 3.768770 4.054157 2.685664 4.593401 2.150884 41 H 4.923449 7.181459 6.345884 9.903306 7.001195 42 H 7.647843 10.040249 9.651847 14.032474 10.664187 43 H 6.495288 8.710521 8.640779 13.654700 9.861555 44 H 3.317948 5.009162 4.914922 9.819667 6.043716 45 H 2.547015 3.870418 3.480976 8.060018 4.415202 46 H 2.769582 4.830271 4.201554 8.577770 5.090279 47 H 2.706455 4.528147 4.411624 9.425906 5.582850 48 H 3.436939 5.724276 5.408523 10.243137 6.525805 21 22 23 24 25 21 C 0.000000 22 C 1.383468 0.000000 23 C 2.413329 1.404055 0.000000 24 C 2.786499 2.425255 1.402664 0.000000 25 C 2.413267 2.788065 2.414339 1.385039 0.000000 26 C 8.086699 9.135769 9.085857 7.953645 6.729193 27 C 8.792905 9.713438 9.468159 8.223996 7.121860 28 C 10.174979 11.099639 10.836781 9.575291 8.494606 29 C 10.905794 11.929063 11.795118 10.591764 9.431480 30 C 10.353661 11.473069 11.499805 10.391668 9.146262 31 C 8.990337 10.130182 10.212119 9.152063 7.876855 32 H 8.158989 8.620822 8.253662 7.353028 6.814100 33 H 9.176364 10.149510 10.163654 9.188772 8.106581 34 H 5.224092 6.105740 5.920423 4.761586 3.571058 35 H 6.803532 8.073545 8.403876 7.536942 6.159316 36 H 2.896414 4.224317 5.272736 5.298494 4.308165 37 H 1.085871 2.132408 3.392032 3.872264 3.402250 38 H 2.147337 1.084848 2.157453 3.407109 3.872888 39 H 3.871386 3.407414 2.156282 1.084902 2.148024 40 H 3.395076 3.872606 3.398261 2.143585 1.084567 41 H 8.377068 9.183942 8.805688 7.507334 6.505537 42 H 11.985704 12.999984 12.840579 11.618701 10.478684 43 H 11.061548 12.232662 12.345146 11.286346 10.009610 44 H 7.057630 8.214558 8.499915 7.681043 6.431598 45 H 5.431064 6.514844 6.756200 5.970514 4.767816 46 H 6.429045 7.417169 7.316031 6.174832 4.951284 47 H 6.750437 7.906231 8.088757 7.148316 5.847541 48 H 7.820526 8.924213 8.940266 7.836610 6.557584 26 27 28 29 30 26 C 0.000000 27 C 1.395723 0.000000 28 C 2.409153 1.386830 0.000000 29 C 2.827717 2.431082 1.386991 0.000000 30 C 2.445869 2.789021 2.383846 1.390823 0.000000 31 C 1.396137 2.381035 2.723230 2.394845 1.385383 32 H 5.548371 5.476682 6.256848 7.028645 7.085299 33 H 3.045229 3.522790 3.889997 3.874147 3.433941 34 H 3.193289 3.607746 4.994096 5.877304 5.635133 35 H 2.744659 4.028706 4.984375 5.036869 4.080140 36 H 7.273430 8.325172 9.606376 10.001670 9.151981 37 H 8.399099 9.241934 10.606252 11.221804 10.547321 38 H 10.126856 10.749340 12.136167 12.934470 12.431932 39 H 8.168977 8.256643 9.560318 10.672179 10.612618 40 H 5.881422 6.158339 7.515028 8.506196 8.314528 41 H 2.147907 1.082569 2.148489 3.406449 3.871460 42 H 3.911264 3.406214 2.147567 1.083787 2.164754 43 H 3.412504 3.872570 3.381914 2.164881 1.084114 44 H 2.751718 3.993503 4.927366 4.982238 4.052227 45 H 3.456889 4.467237 5.688027 6.116745 5.425221 46 H 3.344901 3.700183 4.808623 5.521221 5.289632 47 H 4.010404 4.743030 5.675596 6.006735 5.446128 48 H 2.665445 3.191370 3.959894 4.296293 3.915050 31 32 33 34 35 31 C 0.000000 32 H 6.392813 0.000000 33 H 2.983102 4.159069 0.000000 34 H 4.433209 4.928404 4.893818 0.000000 35 H 2.805517 7.121910 4.730488 3.524276 0.000000 36 H 7.787031 8.793602 8.470510 5.310510 5.181462 37 H 9.166048 8.693263 9.399470 5.775959 6.820856 38 H 11.075187 9.450784 11.033353 7.144042 8.947148 39 H 9.445580 7.311276 9.424598 5.013572 8.074118 40 H 7.099602 6.311280 7.442534 2.719646 5.609473 41 H 3.369632 5.127897 4.100953 3.167754 4.517111 42 H 3.389324 7.786692 4.633764 6.930847 6.045067 43 H 2.135883 7.879680 3.954000 6.555987 4.551047 44 H 2.815776 5.162897 2.721018 3.608412 2.570155 45 H 4.107680 4.598174 3.812466 2.498091 3.083740 46 H 4.285962 7.331006 6.175811 2.661734 3.059769 47 H 4.446717 8.552156 6.767174 3.928001 2.517318 48 H 3.107132 7.786800 5.646409 3.745896 2.476480 36 37 38 39 40 36 H 0.000000 37 H 2.230279 0.000000 38 H 4.672070 2.458450 0.000000 39 H 6.321734 4.957125 4.301603 0.000000 40 H 4.793144 4.298477 4.957440 2.474906 0.000000 41 H 8.257466 8.937165 10.242264 7.434938 5.492323 42 H 11.065143 12.304926 14.009783 11.660759 9.535676 43 H 9.638512 11.169869 13.158416 11.562070 9.224107 44 H 5.881842 7.105160 9.048596 8.176762 5.946751 45 H 4.767027 5.597180 7.371239 6.504104 4.386080 46 H 5.851449 6.851732 8.433910 6.415860 4.098973 47 H 5.431195 6.914368 8.820677 7.585548 5.224876 48 H 6.728315 8.090446 9.907784 8.112621 5.734199 41 42 43 44 45 41 H 0.000000 42 H 4.290208 0.000000 43 H 4.955083 2.524754 0.000000 44 H 4.476607 5.979643 4.528463 0.000000 45 H 4.536326 7.172217 6.079188 1.773513 0.000000 46 H 3.531677 6.486505 6.126517 4.748078 4.368773 47 H 4.908242 6.930196 6.031268 4.909193 4.839355 48 H 3.534940 5.202306 4.624290 4.431580 4.737718 46 47 48 46 H 0.000000 47 H 1.774078 0.000000 48 H 1.771102 1.770677 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): 0.2372762 0.0718538 0.0647782 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 3123.9164477200 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 : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-22563.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2559. Iteration 1 A*A^-1 deviation from orthogonality is 3.54D-15 for 1274 220. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 1629 132. Error on total polarization charges = 0.00496 SCF Done: E(RM06L) = -1795.27804796 A.U. after 1 cycles NFock= 1 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 0.000000122 -0.000002485 -0.000000681 2 9 -0.000000933 -0.000000637 0.000000339 3 9 0.000000322 0.000003138 0.000000600 4 8 0.000000244 0.000000849 0.000000075 5 7 -0.000001594 0.000000761 0.000000878 6 7 -0.000001611 0.000000983 0.000001213 7 7 -0.000002536 0.000001930 0.000001676 8 7 0.000000624 -0.000000910 -0.000000444 9 7 0.000001722 -0.000000160 -0.000000934 10 6 -0.000001974 0.000001720 0.000001504 11 6 -0.000002005 0.000001137 0.000001471 12 6 -0.000001138 -0.000000144 0.000000585 13 6 -0.000000200 0.000000225 0.000000122 14 6 0.000000318 -0.000000668 -0.000000375 15 6 0.000001220 -0.000000352 -0.000000774 16 6 0.000000281 -0.000001201 -0.000000550 17 6 0.000000401 -0.000002493 -0.000000815 18 6 0.000000563 -0.000001562 -0.000000610 19 6 0.000001636 -0.000000470 -0.000000776 20 6 0.000000800 -0.000001244 -0.000000767 21 6 0.000000668 -0.000001864 -0.000000994 22 6 0.000000796 -0.000001582 -0.000000870 23 6 0.000001243 -0.000000646 -0.000000933 24 6 0.000001373 0.000000017 -0.000000882 25 6 0.000001041 -0.000000265 -0.000000667 26 6 -0.000000317 0.000000806 0.000000259 27 6 -0.000000023 0.000001719 0.000000499 28 6 -0.000000079 0.000002201 0.000000656 29 6 -0.000000546 0.000001845 0.000000677 30 6 -0.000000857 0.000000808 0.000000769 31 6 -0.000000716 0.000000332 0.000000485 32 1 -0.000002094 0.000002221 0.000001731 33 1 -0.000002144 0.000000950 0.000001501 34 1 0.000000352 0.000000478 -0.000000061 35 1 -0.000000029 -0.000001147 -0.000000253 36 1 0.000000303 -0.000003124 -0.000000971 37 1 0.000000450 -0.000002655 -0.000000884 38 1 0.000000848 -0.000002153 -0.000000932 39 1 0.000001673 0.000000706 -0.000000697 40 1 0.000001236 0.000000204 -0.000000604 41 1 0.000000365 0.000002083 0.000000315 42 1 -0.000000542 0.000002216 0.000000826 43 1 -0.000001112 0.000000450 0.000000718 44 1 -0.000001463 -0.000000629 0.000000666 45 1 -0.000001066 -0.000000552 0.000000458 46 1 0.000001586 0.000000136 -0.000000817 47 1 0.000001591 -0.000000972 -0.000001104 48 1 0.000001200 0.000000002 -0.000000632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003138 RMS 0.000001171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000246 RMS 0.000000033 Search for a local minimum. Step number 45 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 12 13 14 15 16 17 45 Trust test= 0.00D+00 RLast= 4.06D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00163 0.00241 0.00322 0.00377 0.00594 Eigenvalues --- 0.00794 0.00955 0.01246 0.01336 0.01622 Eigenvalues --- 0.01640 0.01805 0.01883 0.02043 0.02047 Eigenvalues --- 0.02123 0.02131 0.02151 0.02173 0.02174 Eigenvalues --- 0.02184 0.02208 0.02212 0.02216 0.02231 Eigenvalues --- 0.02238 0.02254 0.02260 0.02272 0.02328 Eigenvalues --- 0.02369 0.02447 0.03324 0.03391 0.03880 Eigenvalues --- 0.04464 0.04684 0.04902 0.05042 0.05430 Eigenvalues --- 0.05544 0.05648 0.05928 0.06538 0.06770 Eigenvalues --- 0.07602 0.08334 0.08866 0.09564 0.12666 Eigenvalues --- 0.15449 0.15598 0.15860 0.15974 0.15996 Eigenvalues --- 0.16001 0.16003 0.16008 0.16013 0.16022 Eigenvalues --- 0.16028 0.16087 0.16182 0.16470 0.16703 Eigenvalues --- 0.19242 0.19473 0.20525 0.22058 0.22148 Eigenvalues --- 0.22681 0.22971 0.23280 0.23491 0.24169 Eigenvalues --- 0.24478 0.24709 0.24907 0.24968 0.24997 Eigenvalues --- 0.25161 0.25298 0.26015 0.26104 0.26340 Eigenvalues --- 0.28223 0.29535 0.29912 0.29947 0.31648 Eigenvalues --- 0.33620 0.34027 0.34305 0.34492 0.34549 Eigenvalues --- 0.34641 0.34809 0.34969 0.35312 0.35397 Eigenvalues --- 0.35442 0.35482 0.35486 0.35528 0.35571 Eigenvalues --- 0.35766 0.36012 0.36373 0.37393 0.38557 Eigenvalues --- 0.38885 0.39934 0.41602 0.42269 0.42692 Eigenvalues --- 0.42984 0.43479 0.45215 0.45556 0.46486 Eigenvalues --- 0.46641 0.46869 0.46975 0.47252 0.47569 Eigenvalues --- 0.47934 0.49551 0.49987 0.50242 0.51895 Eigenvalues --- 0.52140 0.53241 0.53527 0.54827 0.58375 Eigenvalues --- 0.63296 0.67254 1.22697 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-6.24052254D-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= 1.63296861D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000222 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 3.29798 -0.00000 0.00000 -0.00000 -0.00000 3.29798 R2 3.23768 -0.00000 0.00000 -0.00000 -0.00000 3.23768 R3 2.57114 -0.00000 0.00000 -0.00000 -0.00000 2.57114 R4 2.54162 0.00000 0.00000 0.00000 0.00000 2.54162 R5 2.65914 -0.00000 0.00000 0.00000 0.00000 2.65914 R6 1.83839 0.00000 0.00000 0.00000 0.00000 1.83839 R7 2.56787 0.00000 0.00000 0.00000 0.00000 2.56787 R8 2.55266 -0.00000 0.00000 -0.00000 -0.00000 2.55266 R9 2.73057 0.00000 0.00000 0.00000 0.00000 2.73057 R10 2.50544 0.00000 0.00000 0.00000 0.00000 2.50544 R11 2.56839 0.00000 0.00000 0.00000 0.00000 2.56839 R12 2.49712 -0.00000 0.00000 -0.00000 -0.00000 2.49712 R13 2.46813 0.00000 0.00000 0.00000 0.00000 2.46813 R14 2.60553 -0.00000 0.00000 -0.00000 -0.00000 2.60553 R15 2.20866 0.00000 0.00000 0.00000 0.00000 2.20866 R16 2.04322 0.00000 0.00000 0.00000 0.00000 2.04323 R17 2.04521 -0.00000 0.00000 -0.00000 -0.00000 2.04520 R18 2.92918 0.00000 0.00000 0.00000 0.00000 2.92918 R19 2.06507 -0.00000 0.00000 -0.00000 -0.00000 2.06507 R20 2.06461 0.00000 0.00000 0.00000 0.00000 2.06461 R21 2.95405 -0.00000 0.00000 0.00000 0.00000 2.95405 R22 2.87267 0.00000 0.00000 0.00000 0.00000 2.87267 R23 2.88869 0.00000 0.00000 -0.00000 -0.00000 2.88869 R24 2.83458 0.00000 0.00000 0.00000 0.00000 2.83458 R25 2.06816 -0.00000 0.00000 -0.00000 -0.00000 2.06816 R26 2.06431 0.00000 0.00000 0.00000 0.00000 2.06431 R27 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R28 2.06571 -0.00000 0.00000 -0.00000 -0.00000 2.06571 R29 2.59863 -0.00000 0.00000 -0.00000 -0.00000 2.59863 R30 2.04175 -0.00000 0.00000 -0.00000 -0.00000 2.04175 R31 2.76622 -0.00000 0.00000 -0.00000 -0.00000 2.76622 R32 2.69228 0.00000 0.00000 0.00000 0.00000 2.69228 R33 2.65266 -0.00000 0.00000 -0.00000 -0.00000 2.65266 R34 2.65124 -0.00000 0.00000 -0.00000 -0.00000 2.65124 R35 2.61438 0.00000 0.00000 0.00000 0.00000 2.61438 R36 2.05200 -0.00000 0.00000 -0.00000 -0.00000 2.05200 R37 2.65328 0.00000 0.00000 0.00000 0.00000 2.65328 R38 2.05006 0.00000 0.00000 0.00000 0.00000 2.05006 R39 2.65065 0.00000 0.00000 0.00000 0.00000 2.65065 R40 2.61734 0.00000 0.00000 0.00000 0.00000 2.61734 R41 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 R42 2.04953 -0.00000 0.00000 -0.00000 -0.00000 2.04953 R43 2.63753 -0.00000 0.00000 -0.00000 -0.00000 2.63753 R44 2.63832 -0.00000 0.00000 -0.00000 -0.00000 2.63832 R45 2.62073 0.00000 0.00000 0.00000 0.00000 2.62073 R46 2.04576 0.00000 0.00000 0.00000 0.00000 2.04576 R47 2.62103 0.00000 0.00000 0.00000 0.00000 2.62103 R48 2.62828 0.00000 0.00000 0.00000 0.00000 2.62828 R49 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R50 2.61799 -0.00000 0.00000 -0.00000 -0.00000 2.61799 R51 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 A1 1.55895 0.00000 0.00000 -0.00000 -0.00000 1.55895 A2 1.86166 -0.00000 0.00000 -0.00000 -0.00000 1.86166 A3 1.91421 0.00000 0.00000 0.00000 0.00000 1.91421 A4 2.10183 -0.00000 0.00000 -0.00000 -0.00000 2.10183 A5 2.26357 0.00000 0.00000 0.00000 0.00000 2.26357 A6 1.77476 -0.00000 0.00000 -0.00000 -0.00000 1.77476 A7 1.77919 -0.00000 0.00000 -0.00000 -0.00000 1.77919 A8 1.95605 0.00000 0.00000 0.00000 0.00000 1.95605 A9 2.02392 -0.00000 0.00000 -0.00000 -0.00000 2.02392 A10 2.11371 0.00000 0.00000 0.00000 0.00000 2.11371 A11 2.14552 0.00000 0.00000 -0.00000 -0.00000 2.14552 A12 1.93262 0.00000 0.00000 0.00000 0.00000 1.93262 A13 2.14065 -0.00000 0.00000 -0.00000 -0.00000 2.14065 A14 2.20986 -0.00000 0.00000 -0.00000 -0.00000 2.20986 A15 1.95746 0.00000 0.00000 0.00000 0.00000 1.95746 A16 1.90353 -0.00000 0.00000 -0.00000 -0.00000 1.90353 A17 1.86020 0.00000 0.00000 0.00000 0.00000 1.86020 A18 1.93026 -0.00000 0.00000 -0.00000 -0.00000 1.93026 A19 1.91652 -0.00000 0.00000 -0.00000 -0.00000 1.91652 A20 1.89361 -0.00000 0.00000 -0.00000 -0.00000 1.89361 A21 1.91680 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.12684 D122 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D123 -0.01266 0.00000 0.00000 -0.00000 -0.00000 -0.01266 D124 -3.13926 0.00000 0.00000 0.00000 0.00000 -3.13926 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=-4.357307D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.939809 8.026657 6.699295 2 9 0 -2.031145 10.798000 2.879479 3 9 0 2.339232 9.531544 -0.080904 4 8 0 1.112800 8.395459 4.405360 5 7 0 1.139357 11.166638 5.049076 6 7 0 2.191806 10.892256 5.863664 7 7 0 2.720425 12.545350 4.390360 8 7 0 -0.473034 7.344733 6.497175 9 7 0 3.686976 4.179647 12.063185 10 6 0 3.102580 11.749380 5.423625 11 6 0 1.479733 12.142507 4.179301 12 6 0 -0.070630 10.380659 5.126950 13 6 0 -0.040781 9.164870 4.165887 14 6 0 -1.326516 8.300509 4.374251 15 6 0 -1.317393 7.078312 3.456178 16 6 0 -1.448521 7.870898 5.806222 17 6 0 -2.169813 7.337051 8.065665 18 6 0 -0.857197 7.037961 7.785337 19 6 0 2.914967 4.669666 11.335235 20 6 0 0.108893 6.436348 8.705938 21 6 0 -0.193319 6.260270 10.065391 22 6 0 0.719795 5.682360 10.929235 23 6 0 1.971644 5.265408 10.449239 24 6 0 2.286409 5.440955 9.093668 25 6 0 1.363895 6.019255 8.237591 26 6 0 0.049699 9.655052 2.729785 27 6 0 1.163336 9.349902 1.945732 28 6 0 1.254515 9.840527 0.651796 29 6 0 0.270120 10.638352 0.087717 30 6 0 -0.845346 10.949972 0.857793 31 6 0 -0.934161 10.458125 2.149879 32 1 0 4.083094 11.803814 5.876043 33 1 0 0.795932 12.522814 3.431568 34 1 0 1.005849 7.999428 5.287476 35 1 0 -2.193025 8.923965 4.132941 36 1 0 -2.718645 7.176200 8.982332 37 1 0 -1.151393 6.589214 10.456549 38 1 0 0.477421 5.552882 11.978703 39 1 0 3.253749 5.120265 8.721612 40 1 0 1.605877 6.149304 7.188393 41 1 0 1.956463 8.738950 2.357611 42 1 0 0.379184 11.004490 -0.926503 43 1 0 -1.645887 11.570371 0.471084 44 1 0 -0.927772 11.022365 4.908537 45 1 0 -0.151392 10.034143 6.159935 46 1 0 -0.427591 6.473148 3.644144 47 1 0 -2.201492 6.458723 3.623633 48 1 0 -1.308246 7.384311 2.406795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.805935 0.000000 3 F 8.723764 5.428441 0.000000 4 O 4.671380 4.240861 4.787629 0.000000 5 N 5.405766 3.859420 5.516333 2.845086 0.000000 6 N 5.936616 5.171804 6.100095 3.086244 1.358856 7 N 7.601844 5.283314 5.405602 4.450425 2.198757 8 N 2.567266 5.238366 7.480782 2.827469 4.393603 9 N 9.353346 12.682269 13.339344 9.112724 10.222825 10 C 7.210857 5.808005 5.983422 4.030493 2.081855 11 C 6.543925 3.977876 5.070031 3.771752 1.350809 12 C 4.030606 3.011464 5.800877 2.421202 1.444956 13 C 4.014729 2.878108 4.882023 1.407157 2.485925 14 C 2.843156 2.994713 5.899285 2.441362 3.840653 15 C 3.748253 3.831201 5.648026 2.922611 5.028653 16 C 1.745217 4.180096 7.194656 2.966133 4.258203 17 C 1.713306 6.236499 9.566288 5.029275 5.892042 18 C 2.548387 6.291541 8.849455 4.141006 5.340349 19 C 8.187779 11.555098 12.421656 8.071710 9.212993 20 C 3.981242 7.586263 9.579313 4.831244 6.067136 21 C 4.689769 8.695166 10.957296 6.188774 7.142261 22 C 6.064719 9.926530 11.775480 7.076461 8.051684 23 C 6.768231 10.194761 11.367451 6.860270 8.042325 24 C 6.303351 9.271210 10.045321 5.664511 7.103373 25 C 4.991782 7.941792 9.082115 4.516125 6.059093 26 C 5.229325 2.378792 3.627284 2.350385 2.975123 27 C 6.417409 3.629542 2.350102 2.638803 3.596088 28 C 7.579889 4.083489 1.344966 4.024617 4.594333 29 C 7.799844 3.621497 2.352591 4.937886 5.064557 30 C 6.859715 2.348708 3.610351 4.790105 4.642503 31 C 5.534605 1.360590 4.068175 3.678564 3.634117 32 H 8.016598 6.882948 6.609802 4.754203 3.123373 33 H 6.696956 3.357401 4.864867 4.252498 2.138570 34 H 4.190727 4.780563 5.739755 0.972834 3.178974 35 H 2.819401 2.260394 6.218280 3.358871 4.119909 36 H 2.446313 7.129860 10.642932 6.092227 6.802814 37 H 4.402457 8.712051 11.483888 6.708649 7.445879 38 H 6.757898 10.798150 12.834727 8.114153 8.942716 39 H 7.134216 9.710679 9.888377 5.825855 7.383550 40 H 4.942362 7.307875 8.051089 3.610209 5.474301 41 H 6.582634 4.518080 2.592503 2.241212 3.715551 42 H 8.833799 4.509748 2.593530 5.981137 6.025919 43 H 7.281673 2.558388 4.510286 5.759249 5.373880 44 H 4.028570 2.320527 6.147388 3.364187 2.076917 45 H 3.477956 3.857245 6.738241 2.713301 2.045138 46 H 4.249539 4.675515 5.557435 2.578281 5.143735 47 H 3.530330 4.405918 6.616948 3.917470 5.946228 48 H 4.636827 3.521262 4.909516 3.298203 5.222873 6 7 8 9 10 6 N 0.000000 7 N 2.276573 0.000000 8 N 4.481921 6.456258 0.000000 9 N 9.258980 11.392605 7.635700 0.000000 10 C 1.325822 1.359135 5.773944 10.085937 0.000000 11 C 2.215233 1.321418 5.674898 11.420801 2.082432 12 C 2.433741 3.608108 3.355039 10.034117 3.468526 13 C 3.294048 4.370617 2.989087 10.055642 4.259379 14 C 4.616719 5.864868 2.479666 10.061625 5.710760 15 C 5.714598 6.860406 3.167268 10.369500 6.725019 16 C 4.731161 6.421471 1.306078 8.896529 5.991788 17 C 6.042517 8.034219 2.310688 7.762173 7.365266 18 C 5.276820 7.393009 1.378787 6.864361 6.592039 19 C 8.317552 10.502168 6.483931 1.168772 9.225219 20 C 5.680859 7.922387 2.458137 5.400600 6.925608 21 C 6.693177 8.955340 3.739849 4.834962 7.908177 22 C 7.414164 9.688139 4.881545 3.513994 8.532182 23 C 7.262051 9.500960 5.091057 2.593465 8.281165 24 C 6.337078 8.531231 4.240363 3.517174 7.343811 25 C 5.483348 7.696186 2.856615 4.839011 6.616325 26 C 3.992555 4.271313 4.450174 11.415875 4.578544 27 C 4.334374 4.314119 5.235841 11.638863 4.649075 28 C 5.398909 4.841675 6.586490 12.968509 5.461631 29 C 6.092529 5.305975 7.244401 14.028599 6.142404 30 C 5.855456 5.266781 6.703654 13.854243 6.088677 31 C 4.873637 4.767836 5.367013 12.611417 5.355374 32 H 2.099539 2.148022 6.405272 9.826778 1.081228 33 H 3.243806 2.150224 6.149856 12.347930 3.144378 34 H 3.179141 4.940647 2.019676 8.227357 4.298482 35 H 5.108455 6.109230 3.322942 10.953161 6.139402 36 H 6.902730 8.916135 3.353681 7.713816 8.213709 37 H 7.126551 9.341583 4.087496 5.638892 8.369822 38 H 8.297092 10.559765 5.844763 3.492013 9.394525 39 H 6.527746 8.612553 4.877016 3.498365 7.405723 40 H 4.959215 7.069697 2.495738 5.654566 6.059321 41 H 4.121229 4.382281 4.998228 10.861864 4.447102 42 H 7.028839 6.010382 8.320522 15.041675 6.949524 43 H 6.653393 5.947772 7.452876 14.745814 6.863500 44 H 3.265113 3.987146 4.031815 10.922805 4.127663 45 H 2.512909 4.205341 2.729488 9.157322 3.751336 46 H 5.596072 6.880297 2.983540 9.647282 6.592972 47 H 6.631367 7.865124 3.468404 10.540127 7.704817 48 H 6.042018 6.841129 4.174967 11.334371 6.900034 11 12 13 14 15 11 C 0.000000 12 C 2.530963 0.000000 13 C 3.343421 1.550057 0.000000 14 C 4.761721 2.543782 1.563218 0.000000 15 C 5.830342 3.905303 2.546988 1.528629 0.000000 16 C 5.428462 2.942600 2.519285 1.499998 2.483565 17 C 7.177425 4.722940 4.804370 3.907165 4.694778 18 C 6.672416 4.342734 4.276762 3.667396 4.353737 19 C 10.445604 8.948297 8.963417 8.923480 9.262504 20 C 7.411471 5.329069 5.298990 4.929402 5.477809 21 C 8.487984 6.432795 6.577546 6.151080 6.753846 22 C 9.374039 7.507682 7.645209 7.349143 7.870540 23 C 9.319260 7.659206 7.663953 7.549515 7.937713 24 C 8.349403 6.759524 6.600483 6.595694 6.888369 25 C 7.346928 5.545791 5.333552 5.231427 5.583262 26 C 3.214581 2.507466 1.520150 2.536341 3.006023 27 C 3.589928 3.564447 2.532434 3.632945 3.687218 28 C 4.218190 4.698378 3.805672 4.784354 4.702031 29 C 4.524014 5.057310 4.347330 5.137035 5.151758 30 C 4.226174 4.376071 3.844138 4.429069 4.686596 31 C 3.575273 3.100748 2.556350 3.123633 3.643682 32 H 3.125882 4.454205 5.186039 6.617584 7.573069 33 H 1.082276 2.866021 3.537668 4.818848 5.840320 34 H 4.314826 2.618174 1.926564 2.522807 3.098316 35 H 4.883678 2.759451 2.165936 1.094425 2.152017 36 H 8.084534 5.669613 5.858661 4.943329 5.701883 37 H 8.784403 6.629308 6.887662 6.320881 7.019399 38 H 10.259555 8.399662 8.622940 8.284403 8.842044 39 H 8.549363 7.186434 6.925849 7.070525 7.242519 40 H 6.707387 4.996458 4.576097 4.598479 4.830941 41 H 3.889734 3.804413 2.727683 3.877760 3.831801 42 H 5.345608 6.102114 5.430747 6.190228 6.123817 43 H 4.883411 5.057068 4.691947 5.101834 5.403451 44 H 2.753649 1.092787 2.188280 2.802313 4.220984 45 H 3.320946 1.092545 2.178095 2.752284 4.172145 46 H 6.005490 4.194613 2.768972 2.163417 1.092383 47 H 6.794527 4.709789 3.505131 2.172829 1.092503 48 H 5.792671 4.231907 2.805577 2.170400 1.093125 16 17 18 19 20 16 C 0.000000 17 C 2.431118 0.000000 18 C 2.227182 1.375136 0.000000 19 C 7.736788 6.607572 5.695596 0.000000 20 C 3.590518 2.532531 1.463822 4.231833 0.000000 21 C 4.723364 3.010795 2.498836 3.715369 1.403726 22 C 5.978005 4.391795 3.769437 2.451360 2.425850 23 C 6.328010 5.208147 4.270909 1.424694 2.807141 24 C 5.537294 4.950746 3.760907 2.452467 2.425432 25 C 4.153290 3.775346 2.485065 3.717877 1.402977 26 C 3.859059 6.226635 5.764567 10.349763 6.788075 27 C 4.890054 7.253622 6.597621 10.636521 7.436466 28 C 6.144424 8.541596 7.949912 11.984605 8.818735 29 C 6.581325 8.972152 8.572456 13.004887 9.589399 30 C 5.859306 8.170730 7.955805 12.781196 9.103667 31 C 4.508565 6.801799 6.592559 11.519236 7.761737 32 H 6.787597 7.990323 7.124973 9.058883 7.253432 33 H 5.684793 7.560597 7.195258 11.341524 8.083072 34 H 2.511882 4.271055 3.261084 7.162921 3.864406 35 H 2.112607 4.240891 4.322203 9.801208 5.692044 36 H 3.490486 1.080448 2.217407 6.599730 2.935770 37 H 4.832860 2.704212 2.724573 4.581707 2.162482 38 H 6.868913 5.050047 4.644458 2.671283 3.409885 39 H 6.178739 5.895712 4.631851 2.673731 3.409169 40 H 3.768770 4.054157 2.685664 4.593402 2.150884 41 H 4.923449 7.181460 6.345885 9.903309 7.001197 42 H 7.647843 10.040249 9.651847 14.032477 10.664188 43 H 6.495287 8.710520 8.640779 13.654701 9.861555 44 H 3.317946 5.009158 4.914919 9.819667 6.043714 45 H 2.547015 3.870418 3.480976 8.060018 4.415201 46 H 2.769582 4.830271 4.201554 8.577769 5.090278 47 H 2.706455 4.528147 4.411624 9.425905 5.582850 48 H 3.436939 5.724276 5.408522 10.243137 6.525804 21 22 23 24 25 21 C 0.000000 22 C 1.383468 0.000000 23 C 2.413329 1.404055 0.000000 24 C 2.786499 2.425255 1.402664 0.000000 25 C 2.413267 2.788065 2.414339 1.385039 0.000000 26 C 8.086700 9.135770 9.085858 7.953647 6.729194 27 C 8.792906 9.713439 9.468161 8.223998 7.121862 28 C 10.174980 11.099640 10.836783 9.575293 8.494608 29 C 10.905794 11.929064 11.795120 10.591766 9.431481 30 C 10.353661 11.473070 11.499806 10.391669 9.146263 31 C 8.990337 10.130182 10.212120 9.152064 7.876856 32 H 8.158997 8.620831 8.253672 7.353037 6.814109 33 H 9.176365 10.149512 10.163658 9.188777 8.106584 34 H 5.224093 6.105741 5.920425 4.761588 3.571059 35 H 6.803532 8.073545 8.403876 7.536943 6.159316 36 H 2.896414 4.224317 5.272736 5.298494 4.308165 37 H 1.085871 2.132408 3.392032 3.872264 3.402250 38 H 2.147337 1.084848 2.157453 3.407110 3.872888 39 H 3.871386 3.407414 2.156282 1.084902 2.148024 40 H 3.395076 3.872606 3.398261 2.143585 1.084567 41 H 8.377069 9.183944 8.805690 7.507337 6.505540 42 H 11.985705 12.999985 12.840581 11.618703 10.478685 43 H 11.061548 12.232663 12.345147 11.286347 10.009610 44 H 7.057628 8.214556 8.499915 7.681043 6.431597 45 H 5.431064 6.514844 6.756200 5.970514 4.767816 46 H 6.429044 7.417168 7.316029 6.174831 4.951282 47 H 6.750436 7.906230 8.088756 7.148314 5.847540 48 H 7.820525 8.924212 8.940265 7.836609 6.557583 26 27 28 29 30 26 C 0.000000 27 C 1.395723 0.000000 28 C 2.409153 1.386830 0.000000 29 C 2.827717 2.431082 1.386991 0.000000 30 C 2.445869 2.789021 2.383846 1.390823 0.000000 31 C 1.396136 2.381035 2.723229 2.394845 1.385383 32 H 5.548369 5.476680 6.256845 7.028641 7.085295 33 H 3.045229 3.522792 3.889999 3.874147 3.433940 34 H 3.193289 3.607746 4.994097 5.877304 5.635132 35 H 2.744658 4.028705 4.984375 5.036869 4.080139 36 H 7.273430 8.325172 9.606376 10.001669 9.151980 37 H 8.399099 9.241935 10.606253 11.221804 10.547321 38 H 10.126857 10.749342 12.136169 12.934471 12.431932 39 H 8.168979 8.256646 9.560321 10.672182 10.612620 40 H 5.881424 6.158341 7.515030 8.506197 8.314530 41 H 2.147907 1.082569 2.148489 3.406449 3.871460 42 H 3.911264 3.406214 2.147567 1.083787 2.164754 43 H 3.412504 3.872570 3.381914 2.164881 1.084114 44 H 2.751718 3.993504 4.927368 4.982240 4.052229 45 H 3.456889 4.467236 5.688027 6.116745 5.425221 46 H 3.344902 3.700184 4.808624 5.521222 5.289634 47 H 4.010404 4.743030 5.675596 6.006735 5.446129 48 H 2.665446 3.191370 3.959894 4.296294 3.915051 31 32 33 34 35 31 C 0.000000 32 H 6.392811 0.000000 33 H 2.983100 4.159069 0.000000 34 H 4.433209 4.928407 4.893820 0.000000 35 H 2.805517 7.121911 4.730486 3.524275 0.000000 36 H 7.787030 8.793606 8.470508 5.310511 5.181462 37 H 9.166048 8.693270 9.399469 5.775960 6.820856 38 H 11.075187 9.450793 11.033355 7.144043 8.947149 39 H 9.445582 7.311286 9.424604 5.013574 8.074118 40 H 7.099603 6.311288 7.442538 2.719647 5.609473 41 H 3.369632 5.127896 4.100956 3.167755 4.517110 42 H 3.389324 7.786688 4.633765 6.930847 6.045066 43 H 2.135883 7.879676 3.953997 6.555987 4.551046 44 H 2.815777 5.162898 2.721017 3.608411 2.570155 45 H 4.107681 4.598174 3.812465 2.498090 3.083742 46 H 4.285964 7.331007 6.175812 2.661733 3.059769 47 H 4.446718 8.552156 6.767173 3.928000 2.517318 48 H 3.107134 7.786799 5.646409 3.745894 2.476480 36 37 38 39 40 36 H 0.000000 37 H 2.230279 0.000000 38 H 4.672070 2.458450 0.000000 39 H 6.321734 4.957125 4.301604 0.000000 40 H 4.793143 4.298477 4.957440 2.474906 0.000000 41 H 8.257467 8.937166 10.242267 7.434941 5.492325 42 H 11.065142 12.304926 14.009784 11.660761 9.535678 43 H 9.638511 11.169868 13.158416 11.562072 9.224108 44 H 5.881838 7.105158 9.048595 8.176762 5.946751 45 H 4.767027 5.597180 7.371239 6.504104 4.386080 46 H 5.851449 6.851731 8.433909 6.415858 4.098972 47 H 5.431195 6.914367 8.820676 7.585546 5.224875 48 H 6.728315 8.090446 9.907783 8.112620 5.734198 41 42 43 44 45 41 H 0.000000 42 H 4.290208 0.000000 43 H 4.955083 2.524754 0.000000 44 H 4.476608 5.979644 4.528464 0.000000 45 H 4.536326 7.172217 6.079189 1.773513 0.000000 46 H 3.531677 6.486506 6.126519 4.748078 4.368773 47 H 4.908242 6.930197 6.031269 4.909193 4.839356 48 H 3.534939 5.202307 4.624292 4.431581 4.737719 46 47 48 46 H 0.000000 47 H 1.774078 0.000000 48 H 1.771102 1.770677 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): 0.2372763 0.0718538 0.0647782 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 3123.9163433532 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 : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-22563.chk" B after Tr= -0.000002 0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 205. Iteration 1 A*A^-1 deviation from orthogonality is 3.38D-15 for 1101 587. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 205. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2252 848. Error on total polarization charges = 0.00496 SCF Done: E(RM06L) = -1795.27804796 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000129 -0.000002493 -0.000000693 2 9 -0.000001008 -0.000000614 0.000000400 3 9 0.000000243 0.000003157 0.000000657 4 8 0.000000260 0.000000843 0.000000080 5 7 -0.000001642 0.000000684 0.000000984 6 7 -0.000001508 0.000000990 0.000001114 7 7 -0.000002423 0.000001835 0.000001697 8 7 0.000000589 -0.000000855 -0.000000556 9 7 0.000001713 -0.000000156 -0.000000939 10 6 -0.000002018 0.000001787 0.000001590 11 6 -0.000002034 0.000001178 0.000001449 12 6 -0.000001120 -0.000000153 0.000000570 13 6 -0.000000214 0.000000213 0.000000168 14 6 0.000000316 -0.000000664 -0.000000336 15 6 0.000001229 -0.000000361 -0.000000750 16 6 0.000000338 -0.000001249 -0.000000509 17 6 0.000000324 -0.000002463 -0.000000796 18 6 0.000000566 -0.000001550 -0.000000700 19 6 0.000001327 -0.000000271 -0.000001072 20 6 0.000000824 -0.000001260 -0.000000750 21 6 0.000000728 -0.000001926 -0.000000826 22 6 0.000001032 -0.000001665 -0.000000937 23 6 0.000001322 -0.000000703 -0.000000820 24 6 0.000001344 -0.000000027 -0.000000632 25 6 0.000001177 -0.000000324 -0.000000662 26 6 -0.000000275 0.000000756 0.000000330 27 6 0.000000034 0.000001718 0.000000426 28 6 -0.000000079 0.000002223 0.000000606 29 6 -0.000000490 0.000001803 0.000000700 30 6 -0.000000803 0.000000821 0.000000658 31 6 -0.000000724 0.000000341 0.000000475 32 1 -0.000002135 0.000002219 0.000001716 33 1 -0.000002204 0.000000985 0.000001439 34 1 0.000000367 0.000000482 -0.000000075 35 1 -0.000000047 -0.000001141 -0.000000261 36 1 0.000000286 -0.000003127 -0.000000932 37 1 0.000000425 -0.000002641 -0.000000891 38 1 0.000000843 -0.000002130 -0.000001030 39 1 0.000001592 0.000000741 -0.000000698 40 1 0.000001222 0.000000213 -0.000000615 41 1 0.000000356 0.000002085 0.000000327 42 1 -0.000000551 0.000002208 0.000000858 43 1 -0.000001127 0.000000456 0.000000724 44 1 -0.000001495 -0.000000598 0.000000651 45 1 -0.000001060 -0.000000549 0.000000435 46 1 0.000001575 0.000000144 -0.000000822 47 1 0.000001594 -0.000000968 -0.000001105 48 1 0.000001201 0.000000008 -0.000000648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003157 RMS 0.000001170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000236 RMS 0.000000021 Search for a local minimum. Step number 46 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 12 13 14 15 16 17 46 Trust test= 0.00D+00 RLast= 7.09D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00163 0.00241 0.00322 0.00377 0.00594 Eigenvalues --- 0.00793 0.00955 0.01247 0.01336 0.01622 Eigenvalues --- 0.01640 0.01805 0.01883 0.02043 0.02047 Eigenvalues --- 0.02123 0.02131 0.02151 0.02173 0.02174 Eigenvalues --- 0.02184 0.02208 0.02212 0.02215 0.02231 Eigenvalues --- 0.02238 0.02254 0.02260 0.02272 0.02328 Eigenvalues --- 0.02369 0.02447 0.03323 0.03392 0.03879 Eigenvalues --- 0.04462 0.04685 0.04903 0.05042 0.05431 Eigenvalues --- 0.05543 0.05648 0.05928 0.06539 0.06771 Eigenvalues --- 0.07604 0.08333 0.08867 0.09566 0.12665 Eigenvalues --- 0.15450 0.15594 0.15856 0.15973 0.15996 Eigenvalues --- 0.16001 0.16003 0.16008 0.16013 0.16022 Eigenvalues --- 0.16027 0.16085 0.16184 0.16466 0.16701 Eigenvalues --- 0.19241 0.19468 0.20531 0.22058 0.22146 Eigenvalues --- 0.22682 0.22972 0.23279 0.23490 0.24167 Eigenvalues --- 0.24473 0.24710 0.24906 0.24968 0.24997 Eigenvalues --- 0.25164 0.25301 0.26022 0.26103 0.26329 Eigenvalues --- 0.28218 0.29535 0.29912 0.29945 0.31640 Eigenvalues --- 0.33619 0.34014 0.34315 0.34491 0.34548 Eigenvalues --- 0.34640 0.34811 0.34969 0.35317 0.35397 Eigenvalues --- 0.35446 0.35480 0.35488 0.35525 0.35570 Eigenvalues --- 0.35772 0.36010 0.36383 0.37419 0.38563 Eigenvalues --- 0.38891 0.39944 0.41609 0.42270 0.42569 Eigenvalues --- 0.43017 0.43454 0.45216 0.45567 0.46499 Eigenvalues --- 0.46634 0.46871 0.46980 0.47239 0.47570 Eigenvalues --- 0.47931 0.49555 0.49967 0.50212 0.51948 Eigenvalues --- 0.52173 0.53225 0.53515 0.54816 0.58370 Eigenvalues --- 0.63261 0.67184 1.22692 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-2.69858235D-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= 1.63190080D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29798 -0.00000 0.00000 -0.00000 -0.00000 3.29798 R2 3.23768 0.00000 0.00000 0.00000 0.00000 3.23768 R3 2.57114 -0.00000 0.00000 -0.00000 -0.00000 2.57114 R4 2.54162 0.00000 0.00000 0.00000 0.00000 2.54162 R5 2.65914 0.00000 0.00000 0.00000 0.00000 2.65914 R6 1.83839 -0.00000 0.00000 -0.00000 -0.00000 1.83839 R7 2.56787 0.00000 0.00000 0.00000 0.00000 2.56787 R8 2.55266 -0.00000 0.00000 -0.00000 -0.00000 2.55266 R9 2.73057 0.00000 0.00000 0.00000 0.00000 2.73057 R10 2.50544 0.00000 0.00000 0.00000 0.00000 2.50544 R11 2.56839 0.00000 0.00000 0.00000 0.00000 2.56839 R12 2.49712 -0.00000 0.00000 -0.00000 -0.00000 2.49712 R13 2.46813 -0.00000 0.00000 -0.00000 -0.00000 2.46813 R14 2.60553 0.00000 0.00000 0.00000 0.00000 2.60553 R15 2.20866 0.00000 0.00000 0.00000 0.00000 2.20866 R16 2.04323 -0.00000 0.00000 0.00000 0.00000 2.04323 R17 2.04520 0.00000 0.00000 0.00000 0.00000 2.04520 R18 2.92918 -0.00000 0.00000 -0.00000 -0.00000 2.92918 R19 2.06507 0.00000 0.00000 0.00000 0.00000 2.06507 R20 2.06461 -0.00000 0.00000 -0.00000 -0.00000 2.06461 R21 2.95405 0.00000 0.00000 0.00000 0.00000 2.95405 R22 2.87267 -0.00000 0.00000 -0.00000 -0.00000 2.87267 R23 2.88869 -0.00000 0.00000 -0.00000 -0.00000 2.88869 R24 2.83458 -0.00000 0.00000 -0.00000 -0.00000 2.83458 R25 2.06816 0.00000 0.00000 0.00000 0.00000 2.06816 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06453 -0.00000 0.00000 -0.00000 -0.00000 2.06453 R28 2.06571 -0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59863 0.00000 0.00000 0.00000 0.00000 2.59863 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76622 0.00000 0.00000 0.00000 0.00000 2.76622 R32 2.69228 -0.00000 0.00000 -0.00000 -0.00000 2.69228 R33 2.65266 -0.00000 0.00000 0.00000 0.00000 2.65266 R34 2.65124 -0.00000 0.00000 -0.00000 -0.00000 2.65124 R35 2.61438 -0.00000 0.00000 -0.00000 -0.00000 2.61438 R36 2.05200 0.00000 0.00000 0.00000 0.00000 2.05200 R37 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R38 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R39 2.65065 -0.00000 0.00000 -0.00000 -0.00000 2.65065 R40 2.61734 -0.00000 0.00000 -0.00000 -0.00000 2.61734 R41 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 R42 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R43 2.63753 -0.00000 0.00000 -0.00000 -0.00000 2.63753 R44 2.63832 -0.00000 0.00000 -0.00000 -0.00000 2.63832 R45 2.62073 -0.00000 0.00000 -0.00000 -0.00000 2.62073 R46 2.04576 -0.00000 0.00000 -0.00000 -0.00000 2.04576 R47 2.62103 0.00000 0.00000 0.00000 0.00000 2.62103 R48 2.62828 0.00000 0.00000 0.00000 0.00000 2.62828 R49 2.04806 -0.00000 0.00000 -0.00000 -0.00000 2.04806 R50 2.61799 -0.00000 0.00000 -0.00000 -0.00000 2.61799 R51 2.04868 -0.00000 0.00000 -0.00000 -0.00000 2.04868 A1 1.55895 0.00000 0.00000 0.00000 0.00000 1.55895 A2 1.86166 0.00000 0.00000 0.00000 0.00000 1.86166 A3 1.91421 -0.00000 0.00000 -0.00000 -0.00000 1.91421 A4 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A5 2.26357 -0.00000 0.00000 -0.00000 -0.00000 2.26357 A6 1.77476 -0.00000 0.00000 -0.00000 -0.00000 1.77476 A7 1.77919 0.00000 0.00000 0.00000 0.00000 1.77919 A8 1.95605 -0.00000 0.00000 -0.00000 -0.00000 1.95605 A9 2.02392 -0.00000 0.00000 -0.00000 -0.00000 2.02392 A10 2.11371 0.00000 0.00000 0.00000 0.00000 2.11371 A11 2.14552 0.00000 0.00000 0.00000 0.00000 2.14552 A12 1.93262 0.00000 0.00000 0.00000 0.00000 1.93262 A13 2.14065 -0.00000 0.00000 -0.00000 -0.00000 2.14065 A14 2.20986 -0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95746 0.00000 0.00000 0.00000 0.00000 1.95746 A16 1.90353 -0.00000 0.00000 -0.00000 -0.00000 1.90353 A17 1.86020 0.00000 0.00000 0.00000 0.00000 1.86020 A18 1.93026 0.00000 0.00000 0.00000 0.00000 1.93026 A19 1.91652 -0.00000 0.00000 -0.00000 -0.00000 1.91652 A20 1.89361 0.00000 0.00000 0.00000 0.00000 1.89361 A21 1.91680 0.00000 0.00000 0.00000 0.00000 1.91680 A22 1.92757 0.00000 0.00000 0.00000 0.00000 1.92757 A23 1.86324 -0.00000 0.00000 -0.00000 -0.00000 1.86324 A24 1.91263 -0.00000 0.00000 0.00000 0.00000 1.91263 A25 1.91130 -0.00000 0.00000 0.00000 0.00000 1.91130 A26 1.93176 -0.00000 0.00000 -0.00000 -0.00000 1.93176 A27 1.93599 -0.00000 0.00000 -0.00000 -0.00000 1.93599 A28 1.93105 0.00000 0.00000 -0.00000 -0.00000 1.93105 A29 1.88266 0.00000 0.00000 0.00000 0.00000 1.88266 A30 1.92286 -0.00000 0.00000 -0.00000 -0.00000 1.92286 A31 1.90474 0.00000 0.00000 0.00000 0.00000 1.90474 A32 1.88520 0.00000 0.00000 0.00000 0.00000 1.88520 A33 1.92245 -0.00000 0.00000 -0.00000 -0.00000 1.92245 A34 1.93537 -0.00000 0.00000 -0.00000 -0.00000 1.93537 A35 1.93135 0.00000 0.00000 -0.00000 -0.00000 1.93135 A36 1.89506 0.00000 0.00000 0.00000 0.00000 1.89506 A37 1.88962 0.00000 0.00000 0.00000 0.00000 1.88962 A38 1.88880 0.00000 0.00000 0.00000 0.00000 1.88880 A39 1.98608 0.00000 0.00000 0.00000 0.00000 1.98608 A40 2.13230 0.00000 0.00000 0.00000 0.00000 2.13230 A41 2.16478 -0.00000 0.00000 -0.00000 -0.00000 2.16478 A42 1.93259 -0.00000 0.00000 -0.00000 -0.00000 1.93259 A43 2.10394 0.00000 0.00000 -0.00000 -0.00000 2.10394 A44 2.24650 0.00000 0.00000 0.00000 0.00000 2.24650 A45 1.99108 0.00000 0.00000 0.00000 0.00000 1.99108 A46 2.08877 -0.00000 0.00000 -0.00000 -0.00000 2.08877 A47 2.20329 0.00000 0.00000 0.00000 0.00000 2.20329 A48 2.11593 0.00000 0.00000 0.00000 0.00000 2.11593 A49 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A50 2.06984 -0.00000 0.00000 -0.00000 -0.00000 2.06984 A51 2.11182 -0.00000 0.00000 -0.00000 -0.00000 2.11182 A52 2.09534 0.00000 0.00000 0.00000 0.00000 2.09534 A53 2.07597 0.00000 0.00000 0.00000 0.00000 2.07597 A54 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A55 2.10185 -0.00000 0.00000 -0.00000 -0.00000 2.10185 A56 2.08802 0.00000 0.00000 0.00000 0.00000 2.08802 A57 2.09662 -0.00000 0.00000 -0.00000 -0.00000 2.09662 A58 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A59 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A60 2.09454 0.00000 0.00000 0.00000 0.00000 2.09454 A61 2.08808 0.00000 0.00000 0.00000 0.00000 2.08808 A62 2.10057 -0.00000 0.00000 -0.00000 -0.00000 2.10057 A63 2.11017 -0.00000 0.00000 -0.00000 -0.00000 2.11017 A64 2.07930 0.00000 0.00000 -0.00000 -0.00000 2.07930 A65 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A66 2.10329 -0.00000 0.00000 -0.00000 -0.00000 2.10329 A67 2.13641 -0.00000 0.00000 -0.00000 -0.00000 2.13641 A68 2.04284 0.00000 0.00000 0.00000 0.00000 2.04284 A69 2.09352 -0.00000 0.00000 -0.00000 -0.00000 2.09352 A70 2.08774 0.00000 0.00000 0.00000 0.00000 2.08774 A71 2.10188 -0.00000 0.00000 -0.00000 -0.00000 2.10188 A72 2.07149 0.00000 0.00000 0.00000 0.00000 2.07149 A73 2.07487 -0.00000 0.00000 -0.00000 -0.00000 2.07487 A74 2.13683 0.00000 0.00000 0.00000 0.00000 2.13683 A75 2.06340 -0.00000 0.00000 -0.00000 -0.00000 2.06340 A76 2.09843 -0.00000 0.00000 -0.00000 -0.00000 2.09843 A77 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A78 2.08090 0.00000 0.00000 0.00000 0.00000 2.08090 A79 2.12110 -0.00000 0.00000 -0.00000 -0.00000 2.12110 A80 2.08118 0.00000 0.00000 0.00000 0.00000 2.08118 A81 2.08188 -0.00000 0.00000 -0.00000 -0.00000 2.08188 A82 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 A83 2.14889 -0.00000 0.00000 -0.00000 -0.00000 2.14889 A84 3.13996 -0.00000 0.00000 -0.00000 -0.00000 3.13996 A85 3.14334 0.00000 0.00000 0.00000 0.00000 3.14334 D1 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 D2 3.13396 0.00000 0.00000 0.00000 0.00000 3.13396 D3 0.00467 -0.00000 0.00000 -0.00000 -0.00000 0.00467 D4 -3.11987 -0.00000 0.00000 -0.00000 -0.00000 -3.11987 D5 1.18123 0.00000 0.00000 0.00000 0.00000 1.18123 D6 -0.93017 -0.00000 0.00000 0.00000 0.00000 -0.93017 D7 -3.03132 -0.00000 0.00000 0.00000 0.00000 -3.03132 D8 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D9 3.06934 0.00000 0.00000 0.00000 0.00000 3.06934 D10 -0.01253 0.00000 0.00000 0.00000 0.00000 -0.01253 D11 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D12 -3.06185 0.00000 0.00000 -0.00000 -0.00000 -3.06185 D13 0.08983 -0.00000 0.00000 -0.00000 -0.00000 0.08983 D14 -1.58008 0.00000 0.00000 0.00000 0.00000 -1.58008 D15 2.55883 0.00000 0.00000 0.00000 0.00000 2.55883 D16 0.51778 -0.00000 0.00000 -0.00000 -0.00000 0.51778 D17 1.46073 0.00000 0.00000 0.00000 0.00000 1.46073 D18 -0.68355 0.00000 0.00000 0.00000 0.00000 -0.68355 D19 -2.72459 -0.00000 0.00000 0.00000 0.00000 -2.72459 D20 -0.00485 -0.00000 0.00000 -0.00000 -0.00000 -0.00485 D21 3.12900 -0.00000 0.00000 -0.00000 -0.00000 3.12900 D22 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00874 -0.00000 0.00000 -0.00000 -0.00000 0.00874 D25 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D26 -0.00369 -0.00000 0.00000 0.00000 0.00000 -0.00369 D27 -3.13809 -0.00000 0.00000 -0.00000 -0.00000 -3.13809 D28 0.00748 -0.00000 0.00000 -0.00000 -0.00000 0.00748 D29 3.13968 0.00000 0.00000 -0.00000 -0.00000 3.13968 D30 0.94862 -0.00000 0.00000 0.00000 0.00000 0.94862 D31 3.06900 0.00000 0.00000 0.00000 0.00000 3.06900 D32 -1.09213 0.00000 0.00000 0.00000 0.00000 -1.09213 D33 3.07773 -0.00000 0.00000 0.00000 0.00000 3.07773 D34 -1.08509 0.00000 0.00000 0.00000 0.00000 -1.08509 D35 1.03697 0.00000 0.00000 0.00000 0.00000 1.03697 D36 -1.11618 -0.00000 0.00000 0.00000 0.00000 -1.11618 D37 1.00419 0.00000 0.00000 0.00000 0.00000 1.00419 D38 3.12625 0.00000 0.00000 0.00000 0.00000 3.12625 D39 -1.01123 0.00000 0.00000 0.00000 0.00000 -1.01123 D40 1.12826 -0.00000 0.00000 -0.00000 -0.00000 1.12826 D41 -3.09637 0.00000 0.00000 0.00000 0.00000 -3.09637 D42 -3.12511 -0.00000 0.00000 -0.00000 -0.00000 -3.12511 D43 -0.98561 -0.00000 0.00000 -0.00000 -0.00000 -0.98561 D44 1.07294 -0.00000 0.00000 -0.00000 -0.00000 1.07294 D45 1.04836 -0.00000 0.00000 -0.00000 -0.00000 1.04836 D46 -3.09533 -0.00000 0.00000 -0.00000 -0.00000 -3.09533 D47 -1.03677 -0.00000 0.00000 -0.00000 -0.00000 -1.03677 D48 -0.03643 0.00000 0.00000 0.00000 0.00000 -0.03643 D49 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D50 2.03779 0.00000 0.00000 0.00000 0.00000 2.03779 D51 -1.06410 0.00000 0.00000 0.00000 0.00000 -1.06410 D52 -2.13490 -0.00000 0.00000 0.00000 0.00000 -2.13490 D53 1.04640 -0.00000 0.00000 0.00000 0.00000 1.04640 D54 1.01358 0.00000 0.00000 -0.00000 -0.00000 1.01358 D55 3.11177 -0.00000 0.00000 -0.00000 -0.00000 3.11177 D56 -1.07522 0.00000 0.00000 -0.00000 -0.00000 -1.07522 D57 -1.13065 -0.00000 0.00000 0.00000 0.00000 -1.13065 D58 0.96754 -0.00000 0.00000 0.00000 0.00000 0.96754 D59 3.06372 -0.00000 0.00000 0.00000 0.00000 3.06372 D60 3.08543 0.00000 0.00000 0.00000 0.00000 3.08543 D61 -1.09956 0.00000 0.00000 0.00000 0.00000 -1.09956 D62 0.99662 0.00000 0.00000 0.00000 0.00000 0.99662 D63 2.31057 0.00000 0.00000 -0.00000 -0.00000 2.31057 D64 -0.83880 0.00000 0.00000 -0.00000 -0.00000 -0.83880 D65 -1.82549 -0.00000 0.00000 -0.00000 -0.00000 -1.82549 D66 1.30834 0.00000 0.00000 -0.00000 -0.00000 1.30834 D67 0.25357 -0.00000 0.00000 -0.00000 -0.00000 0.25357 D68 -2.89579 -0.00000 0.00000 -0.00000 -0.00000 -2.89580 D69 -0.00782 0.00000 0.00000 0.00000 0.00000 -0.00782 D70 -3.13929 0.00000 0.00000 0.00000 0.00000 -3.13929 D71 3.11496 0.00000 0.00000 0.00000 0.00000 3.11496 D72 -0.01651 0.00000 0.00000 -0.00000 -0.00000 -0.01651 D73 3.00488 -0.00000 0.00000 -0.00000 -0.00000 3.00488 D74 -0.13937 -0.00000 0.00000 -0.00000 -0.00000 -0.13937 D75 -0.14734 -0.00000 0.00000 0.00000 0.00000 -0.14734 D76 2.99159 -0.00000 0.00000 0.00000 0.00000 2.99159 D77 3.13344 -0.00000 0.00000 -0.00000 -0.00000 3.13344 D78 -0.01994 -0.00000 0.00000 -0.00000 -0.00000 -0.01994 D79 -0.00554 -0.00000 0.00000 -0.00000 -0.00000 -0.00554 D80 3.12427 -0.00000 0.00000 -0.00000 -0.00000 3.12427 D81 -3.13484 0.00000 0.00000 0.00000 0.00000 -3.13484 D82 0.00047 0.00000 0.00000 0.00000 0.00000 0.00047 D83 0.00416 0.00000 0.00000 0.00000 0.00000 0.00416 D84 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D85 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D86 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D87 -3.12714 0.00000 0.00000 0.00000 0.00000 -3.12714 D88 0.00912 0.00000 0.00000 0.00000 0.00000 0.00912 D89 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D90 0.00140 0.00000 0.00000 0.00000 0.00000 0.00140 D91 0.00540 0.00000 0.00000 0.00000 0.00000 0.00540 D92 -3.13491 0.00000 0.00000 0.00000 0.00000 -3.13491 D93 3.14013 -0.00000 0.00000 -0.00000 -0.00000 3.14013 D94 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D95 -0.00275 -0.00000 0.00000 -0.00000 -0.00000 -0.00275 D96 3.14041 -0.00000 0.00000 -0.00000 -0.00000 3.14041 D97 -0.00007 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 D98 -3.13534 -0.00000 0.00000 -0.00000 -0.00000 -3.13534 D99 3.13995 -0.00000 0.00000 -0.00000 -0.00000 3.13995 D100 0.00469 -0.00000 0.00000 -0.00000 -0.00000 0.00469 D101 -3.10389 -0.00000 0.00000 -0.00000 -0.00000 -3.10389 D102 0.02625 -0.00000 0.00000 -0.00000 -0.00000 0.02625 D103 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D104 3.13020 -0.00000 0.00000 -0.00000 -0.00000 3.13020 D105 -0.02370 0.00000 0.00000 0.00000 0.00000 -0.02370 D106 3.10266 0.00000 0.00000 0.00000 0.00000 3.10266 D107 -3.12688 0.00000 0.00000 0.00000 0.00000 -3.12688 D108 -0.00052 0.00000 0.00000 0.00000 0.00000 -0.00052 D109 3.14074 0.00000 0.00000 0.00000 0.00000 3.14074 D110 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D111 0.01069 0.00000 0.00000 0.00000 0.00000 0.01069 D112 -3.12936 0.00000 0.00000 0.00000 0.00000 -3.12936 D113 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D114 -0.00107 -0.00000 0.00000 -0.00000 -0.00000 -0.00107 D115 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D116 3.13897 -0.00000 0.00000 -0.00000 -0.00000 3.13897 D117 0.00050 -0.00000 0.00000 -0.00000 -0.00000 0.00050 D118 3.13995 -0.00000 0.00000 -0.00000 -0.00000 3.13995 D119 -3.13942 0.00000 0.00000 0.00000 0.00000 -3.13942 D120 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D121 3.12684 -0.00000 0.00000 -0.00000 -0.00000 3.12684 D122 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D123 -0.01266 -0.00000 0.00000 -0.00000 -0.00000 -0.01266 D124 -3.13926 0.00000 0.00000 0.00000 0.00000 -3.13926 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000005 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.706643D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7452 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7133 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3606 -DE/DX = 0.0 ! ! R4 R(3,28) 1.345 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4072 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9728 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3589 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3508 -DE/DX = 0.0 ! ! R9 R(5,12) 1.445 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3258 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3591 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3214 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3061 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3788 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1688 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0812 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0823 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5501 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0928 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0925 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5632 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5201 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5286 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0944 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0924 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0925 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0931 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3751 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0804 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4638 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4247 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4037 -DE/DX = 0.0 ! ! R34 R(20,25) 1.403 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3835 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0859 -DE/DX = 0.0 ! ! R37 R(22,23) 1.4041 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0848 -DE/DX = 0.0 ! ! R39 R(23,24) 1.4027 -DE/DX = 0.0 ! ! R40 R(24,25) 1.385 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0849 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0846 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3957 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3961 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3868 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0826 -DE/DX = 0.0 ! ! R47 R(28,29) 1.387 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3908 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0838 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3854 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0841 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.321 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.6651 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.6763 -DE/DX = 0.0 ! ! A4 A(6,5,12) 120.4259 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.6928 -DE/DX = 0.0 ! ! A6 A(5,6,10) 101.686 -DE/DX = 0.0 ! ! A7 A(10,7,11) 101.94 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.0732 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.9623 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.1067 -DE/DX = 0.0 ! ! A11 A(7,10,32) 122.9294 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.731 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.6504 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.6157 -DE/DX = 0.0 ! ! A15 A(5,12,13) 112.1545 -DE/DX = 0.0 ! ! A16 A(5,12,44) 109.0642 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.5814 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.5956 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.8082 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.4959 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.8246 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.4417 -DE/DX = 0.0 ! ! A23 A(4,13,26) 106.7558 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.5856 -DE/DX = 0.0 ! ! A25 A(12,13,26) 109.5096 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.6816 -DE/DX = 0.0 ! ! A27 A(13,14,15) 110.9241 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.641 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.8682 -DE/DX = 0.0 ! ! A30 A(15,14,16) 110.172 -DE/DX = 0.0 ! ! A31 A(15,14,35) 109.1336 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.014 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.1483 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.8888 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.6579 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.5791 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.267 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.2202 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.794 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.1718 -DE/DX = 0.0 ! ! A41 A(8,16,14) 124.033 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.7295 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.547 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.7149 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.0806 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.6778 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.2391 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.2338 -DE/DX = 0.0 ! ! A49 A(18,20,25) 120.1728 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.5933 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.9982 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.0543 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.9441 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.9376 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.4269 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.6348 -DE/DX = 0.0 ! ! A57 A(19,23,22) 120.1273 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.3151 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.5576 -DE/DX = 0.0 ! ! A60 A(23,24,25) 120.0083 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.6381 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.3535 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.9041 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.1352 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.9597 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.5098 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.4074 -DE/DX = 0.0 ! ! A68 A(27,26,31) 117.0458 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.9496 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.6185 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.4286 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.6876 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.8811 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.4312 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.2241 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.2314 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.5444 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.2268 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.5303 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.2429 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.2829 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.5891 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.1224 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9064 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.1004 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) -0.0341 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 179.5628 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.2678 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.7555 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 67.6794 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -53.2947 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -173.6819 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.5763 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 175.8601 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.7179 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) 179.8606 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -175.4313 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 5.1471 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -90.5318 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 146.6101 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 29.6668 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 83.6937 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -39.1643 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -156.1077 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.2779 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.2788 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.1299 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6776 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.5006 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.8938 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.2113 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -179.7995 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.4285 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) 179.8901 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 54.3521 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 175.8405 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -62.5747 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 176.3407 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -62.1709 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 59.4139 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -63.9524 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 57.5359 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 179.1208 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -57.9394 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 64.6448 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -177.4087 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) -179.0557 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -56.4715 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 61.475 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 60.0667 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -177.3492 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -59.4026 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -2.0875 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.8124 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 116.7566 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -60.9684 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -122.3207 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 59.9544 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 58.074 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 178.2914 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -61.6058 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.7817 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 55.4357 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 175.5385 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 176.7822 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -63.0004 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 57.1024 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 132.3857 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -48.0594 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -104.5927 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 74.9621 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 14.5283 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -165.9168 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.448 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.8681 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 178.474 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -0.9461 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 172.1672 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -7.9852 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -8.4422 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 171.4054 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.5328 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.1424 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.3172 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 179.0077 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.6132 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.0271 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.2384 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.8787 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.1601 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8549 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -179.1721 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.5227 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) -179.9932 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.08 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.3096 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.6172 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9159 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.0054 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.1574 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.9321 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0041 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.6415 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.9058 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2684 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -177.8401 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 1.5039 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) 0.0034 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.3474 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -1.3579 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 177.7695 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.1572 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) -0.0298 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.951 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) 0.0396 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.6123 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.299 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9668 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) -0.0615 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) -0.0556 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.8497 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0286 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) 179.906 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.8754 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0019 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.155 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) 0.0137 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.7252 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) -179.8665 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.939809 8.026657 6.699295 2 9 0 -2.031145 10.798000 2.879479 3 9 0 2.339232 9.531544 -0.080904 4 8 0 1.112800 8.395459 4.405360 5 7 0 1.139357 11.166638 5.049076 6 7 0 2.191806 10.892256 5.863664 7 7 0 2.720425 12.545350 4.390360 8 7 0 -0.473034 7.344733 6.497175 9 7 0 3.686976 4.179647 12.063185 10 6 0 3.102580 11.749380 5.423625 11 6 0 1.479733 12.142507 4.179301 12 6 0 -0.070630 10.380659 5.126950 13 6 0 -0.040781 9.164870 4.165887 14 6 0 -1.326516 8.300509 4.374251 15 6 0 -1.317393 7.078312 3.456178 16 6 0 -1.448521 7.870898 5.806222 17 6 0 -2.169813 7.337051 8.065665 18 6 0 -0.857197 7.037961 7.785337 19 6 0 2.914967 4.669666 11.335235 20 6 0 0.108893 6.436348 8.705938 21 6 0 -0.193319 6.260270 10.065391 22 6 0 0.719795 5.682360 10.929235 23 6 0 1.971644 5.265408 10.449239 24 6 0 2.286409 5.440955 9.093668 25 6 0 1.363895 6.019255 8.237591 26 6 0 0.049699 9.655052 2.729785 27 6 0 1.163336 9.349902 1.945732 28 6 0 1.254515 9.840527 0.651796 29 6 0 0.270120 10.638352 0.087717 30 6 0 -0.845346 10.949972 0.857793 31 6 0 -0.934161 10.458125 2.149879 32 1 0 4.083094 11.803814 5.876043 33 1 0 0.795932 12.522814 3.431568 34 1 0 1.005849 7.999428 5.287476 35 1 0 -2.193025 8.923965 4.132941 36 1 0 -2.718645 7.176200 8.982332 37 1 0 -1.151393 6.589214 10.456549 38 1 0 0.477421 5.552882 11.978703 39 1 0 3.253749 5.120265 8.721612 40 1 0 1.605877 6.149304 7.188393 41 1 0 1.956463 8.738950 2.357611 42 1 0 0.379184 11.004490 -0.926503 43 1 0 -1.645887 11.570371 0.471084 44 1 0 -0.927772 11.022365 4.908537 45 1 0 -0.151392 10.034143 6.159935 46 1 0 -0.427591 6.473148 3.644144 47 1 0 -2.201492 6.458723 3.623633 48 1 0 -1.308246 7.384311 2.406795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.805935 0.000000 3 F 8.723764 5.428441 0.000000 4 O 4.671380 4.240861 4.787629 0.000000 5 N 5.405766 3.859420 5.516333 2.845086 0.000000 6 N 5.936616 5.171804 6.100095 3.086244 1.358856 7 N 7.601844 5.283314 5.405602 4.450425 2.198757 8 N 2.567266 5.238366 7.480782 2.827469 4.393603 9 N 9.353346 12.682269 13.339344 9.112724 10.222825 10 C 7.210857 5.808005 5.983422 4.030493 2.081855 11 C 6.543925 3.977876 5.070031 3.771752 1.350809 12 C 4.030606 3.011464 5.800877 2.421202 1.444956 13 C 4.014729 2.878108 4.882023 1.407157 2.485925 14 C 2.843156 2.994713 5.899285 2.441362 3.840653 15 C 3.748253 3.831201 5.648026 2.922611 5.028653 16 C 1.745217 4.180096 7.194656 2.966133 4.258203 17 C 1.713306 6.236499 9.566288 5.029275 5.892042 18 C 2.548387 6.291541 8.849455 4.141006 5.340349 19 C 8.187779 11.555098 12.421656 8.071710 9.212993 20 C 3.981242 7.586263 9.579313 4.831244 6.067136 21 C 4.689769 8.695166 10.957296 6.188774 7.142261 22 C 6.064719 9.926530 11.775480 7.076461 8.051684 23 C 6.768231 10.194761 11.367451 6.860270 8.042325 24 C 6.303351 9.271210 10.045321 5.664511 7.103373 25 C 4.991782 7.941792 9.082115 4.516125 6.059093 26 C 5.229325 2.378792 3.627284 2.350385 2.975123 27 C 6.417409 3.629542 2.350102 2.638803 3.596088 28 C 7.579889 4.083489 1.344966 4.024617 4.594333 29 C 7.799844 3.621497 2.352591 4.937886 5.064557 30 C 6.859715 2.348708 3.610351 4.790105 4.642503 31 C 5.534605 1.360590 4.068175 3.678564 3.634117 32 H 8.016598 6.882948 6.609802 4.754203 3.123373 33 H 6.696956 3.357401 4.864867 4.252498 2.138570 34 H 4.190727 4.780563 5.739755 0.972834 3.178974 35 H 2.819401 2.260394 6.218280 3.358871 4.119909 36 H 2.446313 7.129860 10.642932 6.092227 6.802814 37 H 4.402457 8.712051 11.483888 6.708649 7.445879 38 H 6.757898 10.798150 12.834727 8.114153 8.942716 39 H 7.134216 9.710679 9.888377 5.825855 7.383550 40 H 4.942362 7.307875 8.051089 3.610209 5.474301 41 H 6.582634 4.518080 2.592503 2.241212 3.715551 42 H 8.833799 4.509748 2.593530 5.981137 6.025919 43 H 7.281673 2.558388 4.510286 5.759249 5.373880 44 H 4.028570 2.320527 6.147388 3.364187 2.076917 45 H 3.477956 3.857245 6.738241 2.713301 2.045138 46 H 4.249539 4.675515 5.557435 2.578281 5.143735 47 H 3.530330 4.405918 6.616948 3.917470 5.946228 48 H 4.636827 3.521262 4.909516 3.298203 5.222873 6 7 8 9 10 6 N 0.000000 7 N 2.276573 0.000000 8 N 4.481921 6.456258 0.000000 9 N 9.258980 11.392605 7.635700 0.000000 10 C 1.325822 1.359135 5.773944 10.085937 0.000000 11 C 2.215233 1.321418 5.674898 11.420801 2.082432 12 C 2.433741 3.608108 3.355039 10.034117 3.468526 13 C 3.294048 4.370617 2.989087 10.055642 4.259379 14 C 4.616719 5.864868 2.479666 10.061625 5.710760 15 C 5.714598 6.860406 3.167268 10.369500 6.725019 16 C 4.731161 6.421471 1.306078 8.896529 5.991788 17 C 6.042517 8.034219 2.310688 7.762173 7.365266 18 C 5.276820 7.393009 1.378787 6.864361 6.592039 19 C 8.317552 10.502168 6.483931 1.168772 9.225219 20 C 5.680859 7.922387 2.458137 5.400600 6.925608 21 C 6.693177 8.955340 3.739849 4.834962 7.908177 22 C 7.414164 9.688139 4.881545 3.513994 8.532182 23 C 7.262051 9.500960 5.091057 2.593465 8.281165 24 C 6.337078 8.531231 4.240363 3.517174 7.343811 25 C 5.483348 7.696186 2.856615 4.839011 6.616325 26 C 3.992555 4.271313 4.450174 11.415875 4.578544 27 C 4.334374 4.314119 5.235841 11.638863 4.649075 28 C 5.398909 4.841675 6.586490 12.968509 5.461631 29 C 6.092529 5.305975 7.244401 14.028599 6.142404 30 C 5.855456 5.266781 6.703654 13.854243 6.088677 31 C 4.873637 4.767836 5.367013 12.611417 5.355374 32 H 2.099539 2.148022 6.405272 9.826778 1.081228 33 H 3.243806 2.150224 6.149856 12.347930 3.144378 34 H 3.179141 4.940647 2.019676 8.227357 4.298482 35 H 5.108455 6.109230 3.322942 10.953161 6.139402 36 H 6.902730 8.916135 3.353681 7.713816 8.213709 37 H 7.126551 9.341583 4.087496 5.638892 8.369822 38 H 8.297092 10.559765 5.844763 3.492013 9.394525 39 H 6.527746 8.612553 4.877016 3.498365 7.405723 40 H 4.959215 7.069697 2.495738 5.654566 6.059321 41 H 4.121229 4.382281 4.998228 10.861864 4.447102 42 H 7.028839 6.010382 8.320522 15.041675 6.949524 43 H 6.653393 5.947772 7.452876 14.745814 6.863500 44 H 3.265113 3.987146 4.031815 10.922805 4.127663 45 H 2.512909 4.205341 2.729488 9.157322 3.751336 46 H 5.596072 6.880297 2.983540 9.647282 6.592972 47 H 6.631367 7.865124 3.468404 10.540127 7.704817 48 H 6.042018 6.841129 4.174967 11.334371 6.900034 11 12 13 14 15 11 C 0.000000 12 C 2.530963 0.000000 13 C 3.343421 1.550057 0.000000 14 C 4.761721 2.543782 1.563218 0.000000 15 C 5.830342 3.905303 2.546988 1.528629 0.000000 16 C 5.428462 2.942600 2.519285 1.499998 2.483565 17 C 7.177425 4.722940 4.804370 3.907165 4.694778 18 C 6.672416 4.342734 4.276762 3.667396 4.353737 19 C 10.445604 8.948297 8.963417 8.923480 9.262504 20 C 7.411471 5.329069 5.298990 4.929402 5.477809 21 C 8.487984 6.432795 6.577546 6.151080 6.753846 22 C 9.374039 7.507682 7.645209 7.349143 7.870540 23 C 9.319260 7.659206 7.663953 7.549515 7.937713 24 C 8.349403 6.759524 6.600483 6.595694 6.888369 25 C 7.346928 5.545791 5.333552 5.231427 5.583262 26 C 3.214581 2.507466 1.520150 2.536341 3.006023 27 C 3.589928 3.564447 2.532434 3.632945 3.687218 28 C 4.218190 4.698378 3.805672 4.784354 4.702031 29 C 4.524014 5.057310 4.347330 5.137035 5.151758 30 C 4.226174 4.376071 3.844138 4.429069 4.686596 31 C 3.575273 3.100748 2.556350 3.123633 3.643682 32 H 3.125882 4.454205 5.186039 6.617584 7.573069 33 H 1.082276 2.866021 3.537668 4.818848 5.840320 34 H 4.314826 2.618174 1.926564 2.522807 3.098316 35 H 4.883678 2.759451 2.165936 1.094425 2.152017 36 H 8.084534 5.669613 5.858661 4.943329 5.701883 37 H 8.784403 6.629308 6.887662 6.320881 7.019399 38 H 10.259555 8.399662 8.622940 8.284403 8.842044 39 H 8.549363 7.186434 6.925849 7.070525 7.242519 40 H 6.707387 4.996458 4.576097 4.598479 4.830941 41 H 3.889734 3.804413 2.727683 3.877760 3.831801 42 H 5.345608 6.102114 5.430747 6.190228 6.123817 43 H 4.883411 5.057068 4.691947 5.101834 5.403451 44 H 2.753649 1.092787 2.188280 2.802313 4.220984 45 H 3.320946 1.092545 2.178095 2.752284 4.172145 46 H 6.005490 4.194613 2.768972 2.163417 1.092383 47 H 6.794527 4.709789 3.505131 2.172829 1.092503 48 H 5.792671 4.231907 2.805577 2.170400 1.093125 16 17 18 19 20 16 C 0.000000 17 C 2.431118 0.000000 18 C 2.227182 1.375136 0.000000 19 C 7.736788 6.607572 5.695596 0.000000 20 C 3.590518 2.532531 1.463822 4.231833 0.000000 21 C 4.723364 3.010795 2.498836 3.715369 1.403726 22 C 5.978005 4.391795 3.769437 2.451360 2.425850 23 C 6.328010 5.208147 4.270909 1.424694 2.807141 24 C 5.537294 4.950746 3.760907 2.452467 2.425432 25 C 4.153290 3.775346 2.485065 3.717877 1.402977 26 C 3.859059 6.226635 5.764567 10.349763 6.788075 27 C 4.890054 7.253622 6.597621 10.636521 7.436466 28 C 6.144424 8.541596 7.949912 11.984605 8.818735 29 C 6.581325 8.972152 8.572456 13.004887 9.589399 30 C 5.859306 8.170730 7.955805 12.781196 9.103667 31 C 4.508565 6.801799 6.592559 11.519236 7.761737 32 H 6.787597 7.990323 7.124973 9.058883 7.253432 33 H 5.684793 7.560597 7.195258 11.341524 8.083072 34 H 2.511882 4.271055 3.261084 7.162921 3.864406 35 H 2.112607 4.240891 4.322203 9.801208 5.692044 36 H 3.490486 1.080448 2.217407 6.599730 2.935770 37 H 4.832860 2.704212 2.724573 4.581707 2.162482 38 H 6.868913 5.050047 4.644458 2.671283 3.409885 39 H 6.178739 5.895712 4.631851 2.673731 3.409169 40 H 3.768770 4.054157 2.685664 4.593402 2.150884 41 H 4.923449 7.181460 6.345885 9.903309 7.001197 42 H 7.647843 10.040249 9.651847 14.032477 10.664188 43 H 6.495287 8.710520 8.640779 13.654701 9.861555 44 H 3.317946 5.009158 4.914919 9.819667 6.043714 45 H 2.547015 3.870418 3.480976 8.060018 4.415201 46 H 2.769582 4.830271 4.201554 8.577769 5.090278 47 H 2.706455 4.528147 4.411624 9.425905 5.582850 48 H 3.436939 5.724276 5.408522 10.243137 6.525804 21 22 23 24 25 21 C 0.000000 22 C 1.383468 0.000000 23 C 2.413329 1.404055 0.000000 24 C 2.786499 2.425255 1.402664 0.000000 25 C 2.413267 2.788065 2.414339 1.385039 0.000000 26 C 8.086700 9.135770 9.085858 7.953647 6.729194 27 C 8.792906 9.713439 9.468161 8.223998 7.121862 28 C 10.174980 11.099640 10.836783 9.575293 8.494608 29 C 10.905794 11.929064 11.795120 10.591766 9.431481 30 C 10.353661 11.473070 11.499806 10.391669 9.146263 31 C 8.990337 10.130182 10.212120 9.152064 7.876856 32 H 8.158997 8.620831 8.253672 7.353037 6.814109 33 H 9.176365 10.149512 10.163658 9.188777 8.106584 34 H 5.224093 6.105741 5.920425 4.761588 3.571059 35 H 6.803532 8.073545 8.403876 7.536943 6.159316 36 H 2.896414 4.224317 5.272736 5.298494 4.308165 37 H 1.085871 2.132408 3.392032 3.872264 3.402250 38 H 2.147337 1.084848 2.157453 3.407110 3.872888 39 H 3.871386 3.407414 2.156282 1.084902 2.148024 40 H 3.395076 3.872606 3.398261 2.143585 1.084567 41 H 8.377069 9.183944 8.805690 7.507337 6.505540 42 H 11.985705 12.999985 12.840581 11.618703 10.478685 43 H 11.061548 12.232663 12.345147 11.286347 10.009610 44 H 7.057628 8.214556 8.499915 7.681043 6.431597 45 H 5.431064 6.514844 6.756200 5.970514 4.767816 46 H 6.429044 7.417168 7.316029 6.174831 4.951282 47 H 6.750436 7.906230 8.088756 7.148314 5.847540 48 H 7.820525 8.924212 8.940265 7.836609 6.557583 26 27 28 29 30 26 C 0.000000 27 C 1.395723 0.000000 28 C 2.409153 1.386830 0.000000 29 C 2.827717 2.431082 1.386991 0.000000 30 C 2.445869 2.789021 2.383846 1.390823 0.000000 31 C 1.396136 2.381035 2.723229 2.394845 1.385383 32 H 5.548369 5.476680 6.256845 7.028641 7.085295 33 H 3.045229 3.522792 3.889999 3.874147 3.433940 34 H 3.193289 3.607746 4.994097 5.877304 5.635132 35 H 2.744658 4.028705 4.984375 5.036869 4.080139 36 H 7.273430 8.325172 9.606376 10.001669 9.151980 37 H 8.399099 9.241935 10.606253 11.221804 10.547321 38 H 10.126857 10.749342 12.136169 12.934471 12.431932 39 H 8.168979 8.256646 9.560321 10.672182 10.612620 40 H 5.881424 6.158341 7.515030 8.506197 8.314530 41 H 2.147907 1.082569 2.148489 3.406449 3.871460 42 H 3.911264 3.406214 2.147567 1.083787 2.164754 43 H 3.412504 3.872570 3.381914 2.164881 1.084114 44 H 2.751718 3.993504 4.927368 4.982240 4.052229 45 H 3.456889 4.467236 5.688027 6.116745 5.425221 46 H 3.344902 3.700184 4.808624 5.521222 5.289634 47 H 4.010404 4.743030 5.675596 6.006735 5.446129 48 H 2.665446 3.191370 3.959894 4.296294 3.915051 31 32 33 34 35 31 C 0.000000 32 H 6.392811 0.000000 33 H 2.983100 4.159069 0.000000 34 H 4.433209 4.928407 4.893820 0.000000 35 H 2.805517 7.121911 4.730486 3.524275 0.000000 36 H 7.787030 8.793606 8.470508 5.310511 5.181462 37 H 9.166048 8.693270 9.399469 5.775960 6.820856 38 H 11.075187 9.450793 11.033355 7.144043 8.947149 39 H 9.445582 7.311286 9.424604 5.013574 8.074118 40 H 7.099603 6.311288 7.442538 2.719647 5.609473 41 H 3.369632 5.127896 4.100956 3.167755 4.517110 42 H 3.389324 7.786688 4.633765 6.930847 6.045066 43 H 2.135883 7.879676 3.953997 6.555987 4.551046 44 H 2.815777 5.162898 2.721017 3.608411 2.570155 45 H 4.107681 4.598174 3.812465 2.498090 3.083742 46 H 4.285964 7.331007 6.175812 2.661733 3.059769 47 H 4.446718 8.552156 6.767173 3.928000 2.517318 48 H 3.107134 7.786799 5.646409 3.745894 2.476480 36 37 38 39 40 36 H 0.000000 37 H 2.230279 0.000000 38 H 4.672070 2.458450 0.000000 39 H 6.321734 4.957125 4.301604 0.000000 40 H 4.793143 4.298477 4.957440 2.474906 0.000000 41 H 8.257467 8.937166 10.242267 7.434941 5.492325 42 H 11.065142 12.304926 14.009784 11.660761 9.535678 43 H 9.638511 11.169868 13.158416 11.562072 9.224108 44 H 5.881838 7.105158 9.048595 8.176762 5.946751 45 H 4.767027 5.597180 7.371239 6.504104 4.386080 46 H 5.851449 6.851731 8.433909 6.415858 4.098972 47 H 5.431195 6.914367 8.820676 7.585546 5.224875 48 H 6.728315 8.090446 9.907783 8.112620 5.734198 41 42 43 44 45 41 H 0.000000 42 H 4.290208 0.000000 43 H 4.955083 2.524754 0.000000 44 H 4.476608 5.979644 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0.51590 0.51813 0.52195 Alpha virt. eigenvalues -- 0.53112 0.53520 0.53596 0.54182 0.54557 Alpha virt. eigenvalues -- 0.54958 0.55495 0.55937 0.56382 0.56558 Alpha virt. eigenvalues -- 0.56657 0.57258 0.57713 0.58206 0.58378 Alpha virt. eigenvalues -- 0.58946 0.59400 0.59606 0.59999 0.60719 Alpha virt. eigenvalues -- 0.61638 0.61913 0.63110 0.63376 0.63738 Alpha virt. eigenvalues -- 0.64432 0.65015 0.65288 0.65548 0.66891 Alpha virt. eigenvalues -- 0.68262 0.68696 0.69442 0.70125 0.71317 Alpha virt. eigenvalues -- 0.71549 0.71699 0.72434 0.73210 0.74379 Alpha virt. eigenvalues -- 0.74763 0.75170 0.75804 0.76276 0.76670 Alpha virt. eigenvalues -- 0.77395 0.77840 0.78019 0.78507 0.79165 Alpha virt. eigenvalues -- 0.79289 0.79857 0.80136 0.81006 0.81227 Alpha virt. eigenvalues -- 0.81981 0.82835 0.83194 0.83475 0.83989 Alpha virt. eigenvalues -- 0.84461 0.84839 0.85469 0.86221 0.86302 Alpha virt. eigenvalues -- 0.86826 0.87085 0.87594 0.88150 0.89154 Alpha virt. eigenvalues -- 0.90241 0.90844 0.91778 0.92181 0.92538 Alpha virt. eigenvalues -- 0.93962 0.94185 0.94642 0.96342 0.96733 Alpha virt. eigenvalues -- 0.98334 0.98666 1.00139 1.00618 1.00801 Alpha virt. eigenvalues -- 1.03336 1.03967 1.04970 1.07033 1.08621 Alpha virt. eigenvalues -- 1.09149 1.10027 1.10195 1.10815 1.12431 Alpha virt. eigenvalues -- 1.13011 1.13668 1.15295 1.16055 1.16517 Alpha virt. eigenvalues -- 1.17317 1.18774 1.19054 1.19832 1.20112 Alpha virt. eigenvalues -- 1.20788 1.22361 1.23106 1.25293 1.25556 Alpha virt. eigenvalues -- 1.26670 1.27034 1.27751 1.28029 1.29454 Alpha virt. eigenvalues -- 1.30029 1.31138 1.32569 1.32826 1.33101 Alpha virt. eigenvalues -- 1.33426 1.33501 1.34130 1.34598 1.34923 Alpha virt. eigenvalues -- 1.35696 1.37000 1.37891 1.38796 1.39756 Alpha virt. eigenvalues -- 1.41035 1.42189 1.42767 1.43784 1.44722 Alpha virt. eigenvalues -- 1.46047 1.46372 1.47104 1.48235 1.48523 Alpha virt. eigenvalues -- 1.49998 1.51100 1.52293 1.53432 1.54252 Alpha virt. eigenvalues -- 1.54835 1.55809 1.58551 1.60571 1.60740 Alpha virt. eigenvalues -- 1.61771 1.63692 1.65369 1.67309 1.67496 Alpha virt. eigenvalues -- 1.68896 1.72373 1.72638 1.73341 1.73774 Alpha virt. eigenvalues -- 1.75173 1.75506 1.76151 1.77260 1.78034 Alpha virt. eigenvalues -- 1.78332 1.79094 1.79690 1.80595 1.80928 Alpha virt. eigenvalues -- 1.81807 1.82039 1.82784 1.84247 1.84845 Alpha virt. eigenvalues -- 1.85227 1.85910 1.86564 1.88040 1.88111 Alpha virt. eigenvalues -- 1.88837 1.90105 1.90950 1.91199 1.91623 Alpha virt. eigenvalues -- 1.91994 1.92116 1.92330 1.92953 1.93538 Alpha virt. eigenvalues -- 1.94271 1.95789 1.96326 1.96610 1.97325 Alpha virt. eigenvalues -- 1.98030 1.99209 2.01039 2.01148 2.02421 Alpha virt. eigenvalues -- 2.03260 2.03991 2.04857 2.05868 2.06391 Alpha virt. eigenvalues -- 2.07183 2.07391 2.08314 2.08713 2.10376 Alpha virt. eigenvalues -- 2.10659 2.11478 2.13190 2.14301 2.15281 Alpha virt. eigenvalues -- 2.15990 2.17521 2.20159 2.21350 2.22408 Alpha virt. eigenvalues -- 2.22868 2.24096 2.24482 2.25861 2.26425 Alpha virt. eigenvalues -- 2.26705 2.27727 2.28640 2.29431 2.30238 Alpha virt. eigenvalues -- 2.30451 2.31774 2.32945 2.32987 2.33556 Alpha virt. eigenvalues -- 2.35762 2.35952 2.36207 2.36874 2.37272 Alpha virt. eigenvalues -- 2.39334 2.39816 2.40679 2.41280 2.41342 Alpha virt. eigenvalues -- 2.42268 2.43981 2.44750 2.46215 2.46862 Alpha virt. eigenvalues -- 2.47801 2.48747 2.49465 2.50099 2.51017 Alpha virt. eigenvalues -- 2.52127 2.53260 2.53710 2.55124 2.55846 Alpha virt. eigenvalues -- 2.57389 2.58072 2.58345 2.59381 2.60881 Alpha virt. eigenvalues -- 2.61079 2.61550 2.63340 2.64100 2.64833 Alpha virt. eigenvalues -- 2.65446 2.65908 2.66665 2.66990 2.68143 Alpha virt. eigenvalues -- 2.68750 2.70582 2.71240 2.72272 2.73026 Alpha virt. eigenvalues -- 2.74581 2.76327 2.77548 2.78154 2.78638 Alpha virt. eigenvalues -- 2.80090 2.81468 2.82873 2.84375 2.85484 Alpha virt. eigenvalues -- 2.85925 2.86270 2.87269 2.89728 2.91584 Alpha virt. eigenvalues -- 2.92918 2.94289 2.95831 2.96757 2.98460 Alpha virt. eigenvalues -- 2.99692 3.00999 3.06221 3.07930 3.09909 Alpha virt. eigenvalues -- 3.10400 3.10915 3.12264 3.13138 3.16815 Alpha virt. eigenvalues -- 3.18066 3.22205 3.22594 3.24435 3.26533 Alpha virt. eigenvalues -- 3.30448 3.30741 3.31010 3.34073 3.38367 Alpha virt. eigenvalues -- 3.40612 3.42391 3.43631 3.46046 3.49351 Alpha virt. eigenvalues -- 3.49931 3.51049 3.51384 3.51951 3.53972 Alpha virt. eigenvalues -- 3.56991 3.58605 3.66128 3.80950 3.85946 Alpha virt. eigenvalues -- 3.86761 4.01714 4.12265 4.14227 4.14541 Alpha virt. eigenvalues -- 4.17076 4.18485 4.20868 4.22584 4.22954 Alpha virt. eigenvalues -- 4.26793 4.29949 4.33150 4.34624 4.38962 Alpha virt. eigenvalues -- 4.41406 4.46440 4.48185 4.50747 4.51919 Alpha virt. eigenvalues -- 4.53475 4.55305 4.60981 4.72360 4.73071 Alpha virt. eigenvalues -- 4.76566 4.83994 4.94669 4.99989 5.34861 Alpha virt. eigenvalues -- 5.78782 Condensed to atoms (all 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0.000000 0.000000 34 H -0.000000 0.000117 0.002271 -0.000227 -0.000049 -0.000017 35 H 0.000003 0.000049 0.000305 0.004859 -0.003411 -0.003783 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 -0.000021 -0.000016 0.000022 0.000002 -0.000017 42 H -0.004248 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.507663 0.000002 -0.000000 0.000000 0.000000 -0.000001 44 H 0.000002 0.548166 -0.023073 -0.000015 -0.000002 -0.000003 45 H -0.000000 -0.023073 0.540016 -0.000003 -0.000002 -0.000002 46 H 0.000000 -0.000015 -0.000003 0.543570 -0.027179 -0.026382 47 H 0.000000 -0.000002 -0.000002 -0.027179 0.559314 -0.026900 48 H -0.000001 -0.000003 -0.000002 -0.026382 -0.026900 0.556962 Mulliken charges: 1 1 S 0.312968 2 F -0.333243 3 F -0.328757 4 O -0.616026 5 N -0.262760 6 N -0.293077 7 N -0.503794 8 N -0.538983 9 N -0.499017 10 C 0.194144 11 C 0.262788 12 C -0.104296 13 C 0.314709 14 C -0.144851 15 C -0.369348 16 C 0.072771 17 C -0.413883 18 C 0.311034 19 C 0.264692 20 C 0.072168 21 C -0.157025 22 C -0.134538 23 C 0.065975 24 C -0.130584 25 C -0.142398 26 C -0.050013 27 C -0.210205 28 C 0.425222 29 C -0.210744 30 C -0.204052 31 C 0.362781 32 H 0.160893 33 H 0.166913 34 H 0.361617 35 H 0.142282 36 H 0.197263 37 H 0.141930 38 H 0.176569 39 H 0.178821 40 H 0.160791 41 H 0.194101 42 H 0.176376 43 H 0.176856 44 H 0.160543 45 H 0.162136 46 H 0.151117 47 H 0.139885 48 H 0.140249 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.312968 2 F -0.333243 3 F -0.328757 4 O -0.254409 5 N -0.262760 6 N -0.293077 7 N -0.503794 8 N -0.538983 9 N -0.499017 10 C 0.355037 11 C 0.429701 12 C 0.218383 13 C 0.314709 14 C -0.002568 15 C 0.061903 16 C 0.072771 17 C -0.216620 18 C 0.311034 19 C 0.264692 20 C 0.072168 21 C -0.015095 22 C 0.042030 23 C 0.065975 24 C 0.048237 25 C 0.018393 26 C -0.050013 27 C -0.016104 28 C 0.425222 29 C -0.034368 30 C -0.027196 31 C 0.362781 Electronic spatial extent (au): = 100030.8705 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.1084 Y= 0.6487 Z= -2.7959 Tot= 9.5499 Quadrupole moment (field-independent basis, Debye-Ang): XX= -196.3879 YY= -192.4804 ZZ= -227.6427 XY= -73.6030 XZ= -70.8749 YZ= -4.7594 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.1158 YY= 13.0233 ZZ= -22.1390 XY= -73.6030 XZ= -70.8749 YZ= -4.7594 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -263.4930 YYY= -5009.9348 ZZZ= -3830.6850 XYY= -781.2407 XXY= -1639.8541 XXZ= -1173.6972 XZZ= -829.5683 YZZ= -1546.5492 YYZ= -1156.5363 XYZ= -424.2796 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3940.7465 YYYY= -91854.5132 ZZZZ= -58029.2353 XXXY= -1940.4250 XXXZ= -2484.9723 YYYX= -9417.9993 YYYZ= -26186.2208 ZZZX= -10702.4764 ZZZY= -23752.0671 XXYY= -15734.4486 XXZZ= -10463.6486 YYZZ= -21483.6282 XXYZ= -8185.1819 YYXZ= -3795.3281 ZZXY= -4335.7510 N-N= 3.123916343353D+03 E-N=-1.045013274792D+04 KE= 1.783687853670D+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=n-hexane)\\gaussian input\\0,1\S,-2.9398093 534,8.026657053,6.6992951852\F,-2.0311446573,10.7980001782,2.879479314 2\F,2.3392323095,9.5315435899,-0.0809038353\O,1.1127998937,8.395458585 ,4.4053599359\N,1.1393566876,11.1666384115,5.0490756231\N,2.1918057583 ,10.8922558507,5.8636643552\N,2.7204253654,12.5453500745,4.3903598704\ N,-0.4730337759,7.3447334857,6.497174718\N,3.6869755723,4.1796466452,1 2.0631847785\C,3.102579728,11.749379535,5.423625027\C,1.4797329084,12. 1425073075,4.1793007293\C,-0.0706304024,10.3806589178,5.1269499589\C,- 0.0407808107,9.1648700832,4.1658871081\C,-1.3265163658,8.3005090734,4. 3742513016\C,-1.3173928125,7.0783122002,3.4561778817\C,-1.4485208515,7 .8708975313,5.8062224437\C,-2.1698128693,7.3370508274,8.0656652627\C,- 0.8571974132,7.0379612205,7.7853369261\C,2.9149668464,4.6696662168,11. 3352345762\C,0.1088931762,6.4363483316,8.7059382715\C,-0.19331912,6.26 02701285,10.0653907637\C,0.7197949743,5.6823600139,10.9292346139\C,1.9 71644124,5.2654081527,10.4492392892\C,2.2864093771,5.440955254,9.09366 79807\C,1.3638948007,6.0192550857,8.2375909459\C,0.0496987896,9.655051 7482,2.7297846827\C,1.1633356465,9.3499015608,1.9457322152\C,1.2545148 962,9.8405268437,0.651796434\C,0.2701198231,10.6383516793,0.0877169876 \C,-0.845346235,10.9499720739,0.8577934433\C,-0.9341606342,10.45812509 09,2.1498787733\H,4.0830944373,11.8038139559,5.8760430301\H,0.79593156 98,12.5228136857,3.431568404\H,1.0058491399,7.9994283031,5.2874757406\ H,-2.1930253435,8.9239653802,4.1329414766\H,-2.7186445593,7.1761996982 ,8.9823321922\H,-1.1513932773,6.5892143594,10.4565488973\H,0.477421179 ,5.5528819481,11.978703452\H,3.2537485123,5.1202650747,8.7216120788\H, 1.6058772994,6.1493037678,7.1883927756\H,1.956463056,8.7389499408,2.35 76105299\H,0.3791836482,11.0044900037,-0.9265033627\H,-1.6458865361,11 .5703708275,0.4710841141\H,-0.927771765,11.0223649968,4.9085367327\H,- 0.1513921727,10.0341425868,6.1599351892\H,-0.4275914678,6.4731479382,3 .6441440822\H,-2.2014921899,6.4587228719,3.6236328681\H,-1.3082459063, 7.3843109112,2.4067952378\\Version=ES64L-G16RevA.03\HF=-1795.278048\RM SD=4.862e-09\RMSF=1.170e-06\Dipole=-3.5835351,0.2552099,-1.0999841\Qua drupole=6.7773371,9.6824995,-16.4598367,-54.7220218,-52.6937672,-3.538 492\PG=C01 [X(C22H17F2N5O1S1)]\\@ WE TEND TO MEET ANY NEW SITUATION BY REORGANIZING. IT CAN BE A WONDERFUL METHOD FOR CREATING THE ILLUSION OF PROGRESS WHILE PRODUCING CONFUSION, INEFFICIENCY, AND DEMORALIZATION. -- PETRONIUS ARBITER, 210 B.C. Job cpu time: 0 days 9 hours 54 minutes 50.2 seconds. Elapsed time: 0 days 2 hours 29 minutes 4.2 seconds. File lengths (MBytes): RWF= 300 Int= 0 D2E= 0 Chk= 29 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 11 12:18:23 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-22563.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,-2.9398093534,8.026657053,6.6992951852 F,0,-2.0311446573,10.7980001782,2.8794793142 F,0,2.3392323095,9.5315435899,-0.0809038353 O,0,1.1127998937,8.395458585,4.4053599359 N,0,1.1393566876,11.1666384115,5.0490756231 N,0,2.1918057583,10.8922558507,5.8636643552 N,0,2.7204253654,12.5453500745,4.3903598704 N,0,-0.4730337759,7.3447334857,6.497174718 N,0,3.6869755723,4.1796466452,12.0631847785 C,0,3.102579728,11.749379535,5.423625027 C,0,1.4797329084,12.1425073075,4.1793007293 C,0,-0.0706304024,10.3806589178,5.1269499589 C,0,-0.0407808107,9.1648700832,4.1658871081 C,0,-1.3265163658,8.3005090734,4.3742513016 C,0,-1.3173928125,7.0783122002,3.4561778817 C,0,-1.4485208515,7.8708975313,5.8062224437 C,0,-2.1698128693,7.3370508274,8.0656652627 C,0,-0.8571974132,7.0379612205,7.7853369261 C,0,2.9149668464,4.6696662168,11.3352345762 C,0,0.1088931762,6.4363483316,8.7059382715 C,0,-0.19331912,6.2602701285,10.0653907637 C,0,0.7197949743,5.6823600139,10.9292346139 C,0,1.971644124,5.2654081527,10.4492392892 C,0,2.2864093771,5.440955254,9.0936679807 C,0,1.3638948007,6.0192550857,8.2375909459 C,0,0.0496987896,9.6550517482,2.7297846827 C,0,1.1633356465,9.3499015608,1.9457322152 C,0,1.2545148962,9.8405268437,0.651796434 C,0,0.2701198231,10.6383516793,0.0877169876 C,0,-0.845346235,10.9499720739,0.8577934433 C,0,-0.9341606342,10.4581250909,2.1498787733 H,0,4.0830944373,11.8038139559,5.8760430301 H,0,0.7959315698,12.5228136857,3.431568404 H,0,1.0058491399,7.9994283031,5.2874757406 H,0,-2.1930253435,8.9239653802,4.1329414766 H,0,-2.7186445593,7.1761996982,8.9823321922 H,0,-1.1513932773,6.5892143594,10.4565488973 H,0,0.477421179,5.5528819481,11.978703452 H,0,3.2537485123,5.1202650747,8.7216120788 H,0,1.6058772994,6.1493037678,7.1883927756 H,0,1.956463056,8.7389499408,2.3576105299 H,0,0.3791836482,11.0044900037,-0.9265033627 H,0,-1.6458865361,11.5703708275,0.4710841141 H,0,-0.927771765,11.0223649968,4.9085367327 H,0,-0.1513921727,10.0341425868,6.1599351892 H,0,-0.4275914678,6.4731479382,3.6441440822 H,0,-2.2014921899,6.4587228719,3.6236328681 H,0,-1.3082459063,7.3843109112,2.4067952378 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7452 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.7133 calculate D2E/DX2 analytically ! ! R3 R(2,31) 1.3606 calculate D2E/DX2 analytically ! ! R4 R(3,28) 1.345 calculate D2E/DX2 analytically ! ! R5 R(4,13) 1.4072 calculate D2E/DX2 analytically ! ! R6 R(4,34) 0.9728 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.3589 calculate D2E/DX2 analytically ! ! R8 R(5,11) 1.3508 calculate D2E/DX2 analytically ! ! R9 R(5,12) 1.445 calculate D2E/DX2 analytically ! ! R10 R(6,10) 1.3258 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.3591 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.3214 calculate D2E/DX2 analytically ! ! R13 R(8,16) 1.3061 calculate D2E/DX2 analytically ! ! R14 R(8,18) 1.3788 calculate D2E/DX2 analytically ! ! R15 R(9,19) 1.1688 calculate D2E/DX2 analytically ! ! R16 R(10,32) 1.0812 calculate D2E/DX2 analytically ! ! R17 R(11,33) 1.0823 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.5501 calculate D2E/DX2 analytically ! ! R19 R(12,44) 1.0928 calculate D2E/DX2 analytically ! ! R20 R(12,45) 1.0925 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.5632 calculate D2E/DX2 analytically ! ! R22 R(13,26) 1.5201 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.5286 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.5 calculate D2E/DX2 analytically ! ! R25 R(14,35) 1.0944 calculate D2E/DX2 analytically ! ! R26 R(15,46) 1.0924 calculate D2E/DX2 analytically ! ! R27 R(15,47) 1.0925 calculate D2E/DX2 analytically ! ! R28 R(15,48) 1.0931 calculate D2E/DX2 analytically ! ! R29 R(17,18) 1.3751 calculate D2E/DX2 analytically ! ! R30 R(17,36) 1.0804 calculate D2E/DX2 analytically ! ! R31 R(18,20) 1.4638 calculate D2E/DX2 analytically ! ! R32 R(19,23) 1.4247 calculate D2E/DX2 analytically ! ! R33 R(20,21) 1.4037 calculate D2E/DX2 analytically ! ! R34 R(20,25) 1.403 calculate D2E/DX2 analytically ! ! R35 R(21,22) 1.3835 calculate D2E/DX2 analytically ! ! R36 R(21,37) 1.0859 calculate D2E/DX2 analytically ! ! R37 R(22,23) 1.4041 calculate D2E/DX2 analytically ! ! R38 R(22,38) 1.0848 calculate D2E/DX2 analytically ! ! R39 R(23,24) 1.4027 calculate D2E/DX2 analytically ! ! R40 R(24,25) 1.385 calculate D2E/DX2 analytically ! ! R41 R(24,39) 1.0849 calculate D2E/DX2 analytically ! ! R42 R(25,40) 1.0846 calculate D2E/DX2 analytically ! ! R43 R(26,27) 1.3957 calculate D2E/DX2 analytically ! ! R44 R(26,31) 1.3961 calculate D2E/DX2 analytically ! ! R45 R(27,28) 1.3868 calculate D2E/DX2 analytically ! ! R46 R(27,41) 1.0826 calculate D2E/DX2 analytically ! ! R47 R(28,29) 1.387 calculate D2E/DX2 analytically ! ! R48 R(29,30) 1.3908 calculate D2E/DX2 analytically ! ! R49 R(29,42) 1.0838 calculate D2E/DX2 analytically ! ! R50 R(30,31) 1.3854 calculate D2E/DX2 analytically ! ! R51 R(30,43) 1.0841 calculate D2E/DX2 analytically ! ! A1 A(16,1,17) 89.321 calculate D2E/DX2 analytically ! ! A2 A(13,4,34) 106.6651 calculate D2E/DX2 analytically ! ! A3 A(6,5,11) 109.6763 calculate D2E/DX2 analytically ! ! A4 A(6,5,12) 120.4259 calculate D2E/DX2 analytically ! ! A5 A(11,5,12) 129.6928 calculate D2E/DX2 analytically ! ! A6 A(5,6,10) 101.686 calculate D2E/DX2 analytically ! ! A7 A(10,7,11) 101.94 calculate D2E/DX2 analytically ! ! A8 A(16,8,18) 112.0732 calculate D2E/DX2 analytically ! ! A9 A(6,10,7) 115.9623 calculate D2E/DX2 analytically ! ! A10 A(6,10,32) 121.1067 calculate D2E/DX2 analytically ! ! A11 A(7,10,32) 122.9294 calculate D2E/DX2 analytically ! ! A12 A(5,11,7) 110.731 calculate D2E/DX2 analytically ! ! A13 A(5,11,33) 122.6504 calculate D2E/DX2 analytically ! ! A14 A(7,11,33) 126.6157 calculate D2E/DX2 analytically ! ! A15 A(5,12,13) 112.1545 calculate D2E/DX2 analytically ! ! A16 A(5,12,44) 109.0642 calculate D2E/DX2 analytically ! ! A17 A(5,12,45) 106.5814 calculate D2E/DX2 analytically ! ! A18 A(13,12,44) 110.5956 calculate D2E/DX2 analytically ! ! A19 A(13,12,45) 109.8082 calculate D2E/DX2 analytically ! ! A20 A(44,12,45) 108.4959 calculate D2E/DX2 analytically ! ! A21 A(4,13,12) 109.8246 calculate D2E/DX2 analytically ! ! A22 A(4,13,14) 110.4417 calculate D2E/DX2 analytically ! ! A23 A(4,13,26) 106.7558 calculate D2E/DX2 analytically ! ! A24 A(12,13,14) 109.5856 calculate D2E/DX2 analytically ! ! A25 A(12,13,26) 109.5096 calculate D2E/DX2 analytically ! ! A26 A(14,13,26) 110.6816 calculate D2E/DX2 analytically ! ! A27 A(13,14,15) 110.9241 calculate D2E/DX2 analytically ! ! A28 A(13,14,16) 110.641 calculate D2E/DX2 analytically ! ! A29 A(13,14,35) 107.8682 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 110.172 calculate D2E/DX2 analytically ! ! A31 A(15,14,35) 109.1336 calculate D2E/DX2 analytically ! ! A32 A(16,14,35) 108.014 calculate D2E/DX2 analytically ! ! A33 A(14,15,46) 110.1483 calculate D2E/DX2 analytically ! ! A34 A(14,15,47) 110.8888 calculate D2E/DX2 analytically ! ! A35 A(14,15,48) 110.6579 calculate D2E/DX2 analytically ! ! A36 A(46,15,47) 108.5791 calculate D2E/DX2 analytically ! ! A37 A(46,15,48) 108.267 calculate D2E/DX2 analytically ! ! A38 A(47,15,48) 108.2202 calculate D2E/DX2 analytically ! ! A39 A(1,16,8) 113.794 calculate D2E/DX2 analytically ! ! A40 A(1,16,14) 122.1718 calculate D2E/DX2 analytically ! ! A41 A(8,16,14) 124.033 calculate D2E/DX2 analytically ! ! A42 A(1,17,18) 110.7295 calculate D2E/DX2 analytically ! ! A43 A(1,17,36) 120.547 calculate D2E/DX2 analytically ! ! A44 A(18,17,36) 128.7149 calculate D2E/DX2 analytically ! ! A45 A(8,18,17) 114.0806 calculate D2E/DX2 analytically ! ! A46 A(8,18,20) 119.6778 calculate D2E/DX2 analytically ! ! A47 A(17,18,20) 126.2391 calculate D2E/DX2 analytically ! ! A48 A(18,20,21) 121.2338 calculate D2E/DX2 analytically ! ! A49 A(18,20,25) 120.1728 calculate D2E/DX2 analytically ! ! A50 A(21,20,25) 118.5933 calculate D2E/DX2 analytically ! ! A51 A(20,21,22) 120.9982 calculate D2E/DX2 analytically ! ! A52 A(20,21,37) 120.0543 calculate D2E/DX2 analytically ! ! A53 A(22,21,37) 118.9441 calculate D2E/DX2 analytically ! ! A54 A(21,22,23) 119.9376 calculate D2E/DX2 analytically ! ! A55 A(21,22,38) 120.4269 calculate D2E/DX2 analytically ! ! A56 A(23,22,38) 119.6348 calculate D2E/DX2 analytically ! ! A57 A(19,23,22) 120.1273 calculate D2E/DX2 analytically ! ! A58 A(19,23,24) 120.3151 calculate D2E/DX2 analytically ! ! A59 A(22,23,24) 119.5576 calculate D2E/DX2 analytically ! ! A60 A(23,24,25) 120.0083 calculate D2E/DX2 analytically ! ! A61 A(23,24,39) 119.6381 calculate D2E/DX2 analytically ! ! A62 A(25,24,39) 120.3535 calculate D2E/DX2 analytically ! ! A63 A(20,25,24) 120.9041 calculate D2E/DX2 analytically ! ! A64 A(20,25,40) 119.1352 calculate D2E/DX2 analytically ! ! A65 A(24,25,40) 119.9597 calculate D2E/DX2 analytically ! ! A66 A(13,26,27) 120.5098 calculate D2E/DX2 analytically ! ! A67 A(13,26,31) 122.4074 calculate D2E/DX2 analytically ! ! A68 A(27,26,31) 117.0458 calculate D2E/DX2 analytically ! ! A69 A(26,27,28) 119.9496 calculate D2E/DX2 analytically ! ! A70 A(26,27,41) 119.6185 calculate D2E/DX2 analytically ! ! A71 A(28,27,41) 120.4286 calculate D2E/DX2 analytically ! ! A72 A(3,28,27) 118.6876 calculate D2E/DX2 analytically ! ! A73 A(3,28,29) 118.8811 calculate D2E/DX2 analytically ! ! A74 A(27,28,29) 122.4312 calculate D2E/DX2 analytically ! ! A75 A(28,29,30) 118.2241 calculate D2E/DX2 analytically ! ! A76 A(28,29,42) 120.2314 calculate D2E/DX2 analytically ! ! A77 A(30,29,42) 121.5444 calculate D2E/DX2 analytically ! ! A78 A(29,30,31) 119.2268 calculate D2E/DX2 analytically ! ! A79 A(29,30,43) 121.5303 calculate D2E/DX2 analytically ! ! A80 A(31,30,43) 119.2429 calculate D2E/DX2 analytically ! ! A81 A(2,31,26) 119.2829 calculate D2E/DX2 analytically ! ! A82 A(2,31,30) 117.5891 calculate D2E/DX2 analytically ! ! A83 A(26,31,30) 123.1224 calculate D2E/DX2 analytically ! ! A84 L(9,19,23,38,-1) 179.9064 calculate D2E/DX2 analytically ! ! A85 L(9,19,23,38,-2) 180.1004 calculate D2E/DX2 analytically ! ! D1 D(17,1,16,8) -0.0341 calculate D2E/DX2 analytically ! ! D2 D(17,1,16,14) 179.5628 calculate D2E/DX2 analytically ! ! D3 D(16,1,17,18) 0.2678 calculate D2E/DX2 analytically ! ! D4 D(16,1,17,36) -178.7555 calculate D2E/DX2 analytically ! ! D5 D(34,4,13,12) 67.6794 calculate D2E/DX2 analytically ! ! D6 D(34,4,13,14) -53.2947 calculate D2E/DX2 analytically ! ! D7 D(34,4,13,26) -173.6819 calculate D2E/DX2 analytically ! ! D8 D(11,5,6,10) 0.5763 calculate D2E/DX2 analytically ! ! D9 D(12,5,6,10) 175.8601 calculate D2E/DX2 analytically ! ! D10 D(6,5,11,7) -0.7179 calculate D2E/DX2 analytically ! ! D11 D(6,5,11,33) 179.8606 calculate D2E/DX2 analytically ! ! D12 D(12,5,11,7) -175.4313 calculate D2E/DX2 analytically ! ! D13 D(12,5,11,33) 5.1471 calculate D2E/DX2 analytically ! ! D14 D(6,5,12,13) -90.5318 calculate D2E/DX2 analytically ! ! D15 D(6,5,12,44) 146.6101 calculate D2E/DX2 analytically ! ! D16 D(6,5,12,45) 29.6668 calculate D2E/DX2 analytically ! ! D17 D(11,5,12,13) 83.6937 calculate D2E/DX2 analytically ! ! D18 D(11,5,12,44) -39.1643 calculate D2E/DX2 analytically ! ! D19 D(11,5,12,45) -156.1077 calculate D2E/DX2 analytically ! ! D20 D(5,6,10,7) -0.2779 calculate D2E/DX2 analytically ! ! D21 D(5,6,10,32) 179.2788 calculate D2E/DX2 analytically ! ! D22 D(11,7,10,6) -0.1299 calculate D2E/DX2 analytically ! ! D23 D(11,7,10,32) -179.6776 calculate D2E/DX2 analytically ! ! D24 D(10,7,11,5) 0.5006 calculate D2E/DX2 analytically ! ! D25 D(10,7,11,33) 179.8938 calculate D2E/DX2 analytically ! ! D26 D(18,8,16,1) -0.2113 calculate D2E/DX2 analytically ! ! D27 D(18,8,16,14) -179.7995 calculate D2E/DX2 analytically ! ! D28 D(16,8,18,17) 0.4285 calculate D2E/DX2 analytically ! ! D29 D(16,8,18,20) 179.8901 calculate D2E/DX2 analytically ! ! D30 D(5,12,13,4) 54.3521 calculate D2E/DX2 analytically ! ! D31 D(5,12,13,14) 175.8405 calculate D2E/DX2 analytically ! ! D32 D(5,12,13,26) -62.5747 calculate D2E/DX2 analytically ! ! D33 D(44,12,13,4) 176.3407 calculate D2E/DX2 analytically ! ! D34 D(44,12,13,14) -62.1709 calculate D2E/DX2 analytically ! ! D35 D(44,12,13,26) 59.4139 calculate D2E/DX2 analytically ! ! D36 D(45,12,13,4) -63.9524 calculate D2E/DX2 analytically ! ! D37 D(45,12,13,14) 57.5359 calculate D2E/DX2 analytically ! ! D38 D(45,12,13,26) 179.1208 calculate D2E/DX2 analytically ! ! D39 D(4,13,14,15) -57.9394 calculate D2E/DX2 analytically ! ! D40 D(4,13,14,16) 64.6448 calculate D2E/DX2 analytically ! ! D41 D(4,13,14,35) -177.4087 calculate D2E/DX2 analytically ! ! D42 D(12,13,14,15) -179.0557 calculate D2E/DX2 analytically ! ! D43 D(12,13,14,16) -56.4715 calculate D2E/DX2 analytically ! ! D44 D(12,13,14,35) 61.475 calculate D2E/DX2 analytically ! ! D45 D(26,13,14,15) 60.0667 calculate D2E/DX2 analytically ! ! D46 D(26,13,14,16) -177.3492 calculate D2E/DX2 analytically ! ! D47 D(26,13,14,35) -59.4026 calculate D2E/DX2 analytically ! ! D48 D(4,13,26,27) -2.0875 calculate D2E/DX2 analytically ! ! D49 D(4,13,26,31) -179.8124 calculate D2E/DX2 analytically ! ! D50 D(12,13,26,27) 116.7566 calculate D2E/DX2 analytically ! ! D51 D(12,13,26,31) -60.9684 calculate D2E/DX2 analytically ! ! D52 D(14,13,26,27) -122.3207 calculate D2E/DX2 analytically ! ! D53 D(14,13,26,31) 59.9544 calculate D2E/DX2 analytically ! ! D54 D(13,14,15,46) 58.074 calculate D2E/DX2 analytically ! ! D55 D(13,14,15,47) 178.2914 calculate D2E/DX2 analytically ! ! D56 D(13,14,15,48) -61.6058 calculate D2E/DX2 analytically ! ! D57 D(16,14,15,46) -64.7817 calculate D2E/DX2 analytically ! ! D58 D(16,14,15,47) 55.4357 calculate D2E/DX2 analytically ! ! D59 D(16,14,15,48) 175.5385 calculate D2E/DX2 analytically ! ! D60 D(35,14,15,46) 176.7822 calculate D2E/DX2 analytically ! ! D61 D(35,14,15,47) -63.0004 calculate D2E/DX2 analytically ! ! D62 D(35,14,15,48) 57.1024 calculate D2E/DX2 analytically ! ! D63 D(13,14,16,1) 132.3857 calculate D2E/DX2 analytically ! ! D64 D(13,14,16,8) -48.0594 calculate D2E/DX2 analytically ! ! D65 D(15,14,16,1) -104.5927 calculate D2E/DX2 analytically ! ! D66 D(15,14,16,8) 74.9621 calculate D2E/DX2 analytically ! ! D67 D(35,14,16,1) 14.5283 calculate D2E/DX2 analytically ! ! D68 D(35,14,16,8) -165.9168 calculate D2E/DX2 analytically ! ! D69 D(1,17,18,8) -0.448 calculate D2E/DX2 analytically ! ! D70 D(1,17,18,20) -179.8681 calculate D2E/DX2 analytically ! ! D71 D(36,17,18,8) 178.474 calculate D2E/DX2 analytically ! ! D72 D(36,17,18,20) -0.9461 calculate D2E/DX2 analytically ! ! D73 D(8,18,20,21) 172.1672 calculate D2E/DX2 analytically ! ! D74 D(8,18,20,25) -7.9852 calculate D2E/DX2 analytically ! ! D75 D(17,18,20,21) -8.4422 calculate D2E/DX2 analytically ! ! D76 D(17,18,20,25) 171.4054 calculate D2E/DX2 analytically ! ! D77 D(18,20,21,22) 179.5328 calculate D2E/DX2 analytically ! ! D78 D(18,20,21,37) -1.1424 calculate D2E/DX2 analytically ! ! D79 D(25,20,21,22) -0.3172 calculate D2E/DX2 analytically ! ! D80 D(25,20,21,37) 179.0077 calculate D2E/DX2 analytically ! ! D81 D(18,20,25,24) -179.6132 calculate D2E/DX2 analytically ! ! D82 D(18,20,25,40) 0.0271 calculate D2E/DX2 analytically ! ! D83 D(21,20,25,24) 0.2384 calculate D2E/DX2 analytically ! ! D84 D(21,20,25,40) 179.8787 calculate D2E/DX2 analytically ! ! D85 D(20,21,22,23) 0.1601 calculate D2E/DX2 analytically ! ! D86 D(20,21,22,38) 179.8549 calculate D2E/DX2 analytically ! ! D87 D(37,21,22,23) -179.1721 calculate D2E/DX2 analytically ! ! D88 D(37,21,22,38) 0.5227 calculate D2E/DX2 analytically ! ! D89 D(21,22,23,19) -179.9932 calculate D2E/DX2 analytically ! ! D90 D(21,22,23,24) 0.08 calculate D2E/DX2 analytically ! ! D91 D(38,22,23,19) 0.3096 calculate D2E/DX2 analytically ! ! D92 D(38,22,23,24) -179.6172 calculate D2E/DX2 analytically ! ! D93 D(19,23,24,25) 179.9159 calculate D2E/DX2 analytically ! ! D94 D(19,23,24,39) 0.0054 calculate D2E/DX2 analytically ! ! D95 D(22,23,24,25) -0.1574 calculate D2E/DX2 analytically ! ! D96 D(22,23,24,39) 179.9321 calculate D2E/DX2 analytically ! ! D97 D(23,24,25,20) -0.0041 calculate D2E/DX2 analytically ! ! D98 D(23,24,25,40) -179.6415 calculate D2E/DX2 analytically ! ! D99 D(39,24,25,20) 179.9058 calculate D2E/DX2 analytically ! ! D100 D(39,24,25,40) 0.2684 calculate D2E/DX2 analytically ! ! D101 D(13,26,27,28) -177.8401 calculate D2E/DX2 analytically ! ! D102 D(13,26,27,41) 1.5039 calculate D2E/DX2 analytically ! ! D103 D(31,26,27,28) 0.0034 calculate D2E/DX2 analytically ! ! D104 D(31,26,27,41) 179.3474 calculate D2E/DX2 analytically ! ! D105 D(13,26,31,2) -1.3579 calculate D2E/DX2 analytically ! ! D106 D(13,26,31,30) 177.7695 calculate D2E/DX2 analytically ! ! D107 D(27,26,31,2) -179.1572 calculate D2E/DX2 analytically ! ! D108 D(27,26,31,30) -0.0298 calculate D2E/DX2 analytically ! ! D109 D(26,27,28,3) 179.951 calculate D2E/DX2 analytically ! ! D110 D(26,27,28,29) 0.0396 calculate D2E/DX2 analytically ! ! D111 D(41,27,28,3) 0.6123 calculate D2E/DX2 analytically ! ! D112 D(41,27,28,29) -179.299 calculate D2E/DX2 analytically ! ! D113 D(3,28,29,30) -179.9668 calculate D2E/DX2 analytically ! ! D114 D(3,28,29,42) -0.0615 calculate D2E/DX2 analytically ! ! D115 D(27,28,29,30) -0.0556 calculate D2E/DX2 analytically ! ! D116 D(27,28,29,42) 179.8497 calculate D2E/DX2 analytically ! ! D117 D(28,29,30,31) 0.0286 calculate D2E/DX2 analytically ! ! D118 D(28,29,30,43) 179.906 calculate D2E/DX2 analytically ! ! D119 D(42,29,30,31) -179.8754 calculate D2E/DX2 analytically ! ! D120 D(42,29,30,43) 0.0019 calculate D2E/DX2 analytically ! ! D121 D(29,30,31,2) 179.155 calculate D2E/DX2 analytically ! ! D122 D(29,30,31,26) 0.0137 calculate D2E/DX2 analytically ! ! D123 D(43,30,31,2) -0.7252 calculate D2E/DX2 analytically ! ! D124 D(43,30,31,26) -179.8665 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 -2.939809 8.026657 6.699295 2 9 0 -2.031145 10.798000 2.879479 3 9 0 2.339232 9.531544 -0.080904 4 8 0 1.112800 8.395459 4.405360 5 7 0 1.139357 11.166638 5.049076 6 7 0 2.191806 10.892256 5.863664 7 7 0 2.720425 12.545350 4.390360 8 7 0 -0.473034 7.344733 6.497175 9 7 0 3.686976 4.179647 12.063185 10 6 0 3.102580 11.749380 5.423625 11 6 0 1.479733 12.142507 4.179301 12 6 0 -0.070630 10.380659 5.126950 13 6 0 -0.040781 9.164870 4.165887 14 6 0 -1.326516 8.300509 4.374251 15 6 0 -1.317393 7.078312 3.456178 16 6 0 -1.448521 7.870898 5.806222 17 6 0 -2.169813 7.337051 8.065665 18 6 0 -0.857197 7.037961 7.785337 19 6 0 2.914967 4.669666 11.335235 20 6 0 0.108893 6.436348 8.705938 21 6 0 -0.193319 6.260270 10.065391 22 6 0 0.719795 5.682360 10.929235 23 6 0 1.971644 5.265408 10.449239 24 6 0 2.286409 5.440955 9.093668 25 6 0 1.363895 6.019255 8.237591 26 6 0 0.049699 9.655052 2.729785 27 6 0 1.163336 9.349902 1.945732 28 6 0 1.254515 9.840527 0.651796 29 6 0 0.270120 10.638352 0.087717 30 6 0 -0.845346 10.949972 0.857793 31 6 0 -0.934161 10.458125 2.149879 32 1 0 4.083094 11.803814 5.876043 33 1 0 0.795932 12.522814 3.431568 34 1 0 1.005849 7.999428 5.287476 35 1 0 -2.193025 8.923965 4.132941 36 1 0 -2.718645 7.176200 8.982332 37 1 0 -1.151393 6.589214 10.456549 38 1 0 0.477421 5.552882 11.978703 39 1 0 3.253749 5.120265 8.721612 40 1 0 1.605877 6.149304 7.188393 41 1 0 1.956463 8.738950 2.357611 42 1 0 0.379184 11.004490 -0.926503 43 1 0 -1.645887 11.570371 0.471084 44 1 0 -0.927772 11.022365 4.908537 45 1 0 -0.151392 10.034143 6.159935 46 1 0 -0.427591 6.473148 3.644144 47 1 0 -2.201492 6.458723 3.623633 48 1 0 -1.308246 7.384311 2.406795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.805935 0.000000 3 F 8.723764 5.428441 0.000000 4 O 4.671380 4.240861 4.787629 0.000000 5 N 5.405766 3.859420 5.516333 2.845086 0.000000 6 N 5.936616 5.171804 6.100095 3.086244 1.358856 7 N 7.601844 5.283314 5.405602 4.450425 2.198757 8 N 2.567266 5.238366 7.480782 2.827469 4.393603 9 N 9.353346 12.682269 13.339344 9.112724 10.222825 10 C 7.210857 5.808005 5.983422 4.030493 2.081855 11 C 6.543925 3.977876 5.070031 3.771752 1.350809 12 C 4.030606 3.011464 5.800877 2.421202 1.444956 13 C 4.014729 2.878108 4.882023 1.407157 2.485925 14 C 2.843156 2.994713 5.899285 2.441362 3.840653 15 C 3.748253 3.831201 5.648026 2.922611 5.028653 16 C 1.745217 4.180096 7.194656 2.966133 4.258203 17 C 1.713306 6.236499 9.566288 5.029275 5.892042 18 C 2.548387 6.291541 8.849455 4.141006 5.340349 19 C 8.187779 11.555098 12.421656 8.071710 9.212993 20 C 3.981242 7.586263 9.579313 4.831244 6.067136 21 C 4.689769 8.695166 10.957296 6.188774 7.142261 22 C 6.064719 9.926530 11.775480 7.076461 8.051684 23 C 6.768231 10.194761 11.367451 6.860270 8.042325 24 C 6.303351 9.271210 10.045321 5.664511 7.103373 25 C 4.991782 7.941792 9.082115 4.516125 6.059093 26 C 5.229325 2.378792 3.627284 2.350385 2.975123 27 C 6.417409 3.629542 2.350102 2.638803 3.596088 28 C 7.579889 4.083489 1.344966 4.024617 4.594333 29 C 7.799844 3.621497 2.352591 4.937886 5.064557 30 C 6.859715 2.348708 3.610351 4.790105 4.642503 31 C 5.534605 1.360590 4.068175 3.678564 3.634117 32 H 8.016598 6.882948 6.609802 4.754203 3.123373 33 H 6.696956 3.357401 4.864867 4.252498 2.138570 34 H 4.190727 4.780563 5.739755 0.972834 3.178974 35 H 2.819401 2.260394 6.218280 3.358871 4.119909 36 H 2.446313 7.129860 10.642932 6.092227 6.802814 37 H 4.402457 8.712051 11.483888 6.708649 7.445879 38 H 6.757898 10.798150 12.834727 8.114153 8.942716 39 H 7.134216 9.710679 9.888377 5.825855 7.383550 40 H 4.942362 7.307875 8.051089 3.610209 5.474301 41 H 6.582634 4.518080 2.592503 2.241212 3.715551 42 H 8.833799 4.509748 2.593530 5.981137 6.025919 43 H 7.281673 2.558388 4.510286 5.759249 5.373880 44 H 4.028570 2.320527 6.147388 3.364187 2.076917 45 H 3.477956 3.857245 6.738241 2.713301 2.045138 46 H 4.249539 4.675515 5.557435 2.578281 5.143735 47 H 3.530330 4.405918 6.616948 3.917470 5.946228 48 H 4.636827 3.521262 4.909516 3.298203 5.222873 6 7 8 9 10 6 N 0.000000 7 N 2.276573 0.000000 8 N 4.481921 6.456258 0.000000 9 N 9.258980 11.392605 7.635700 0.000000 10 C 1.325822 1.359135 5.773944 10.085937 0.000000 11 C 2.215233 1.321418 5.674898 11.420801 2.082432 12 C 2.433741 3.608108 3.355039 10.034117 3.468526 13 C 3.294048 4.370617 2.989087 10.055642 4.259379 14 C 4.616719 5.864868 2.479666 10.061625 5.710760 15 C 5.714598 6.860406 3.167268 10.369500 6.725019 16 C 4.731161 6.421471 1.306078 8.896529 5.991788 17 C 6.042517 8.034219 2.310688 7.762173 7.365266 18 C 5.276820 7.393009 1.378787 6.864361 6.592039 19 C 8.317552 10.502168 6.483931 1.168772 9.225219 20 C 5.680859 7.922387 2.458137 5.400600 6.925608 21 C 6.693177 8.955340 3.739849 4.834962 7.908177 22 C 7.414164 9.688139 4.881545 3.513994 8.532182 23 C 7.262051 9.500960 5.091057 2.593465 8.281165 24 C 6.337078 8.531231 4.240363 3.517174 7.343811 25 C 5.483348 7.696186 2.856615 4.839011 6.616325 26 C 3.992555 4.271313 4.450174 11.415875 4.578544 27 C 4.334374 4.314119 5.235841 11.638863 4.649075 28 C 5.398909 4.841675 6.586490 12.968509 5.461631 29 C 6.092529 5.305975 7.244401 14.028599 6.142404 30 C 5.855456 5.266781 6.703654 13.854243 6.088677 31 C 4.873637 4.767836 5.367013 12.611417 5.355374 32 H 2.099539 2.148022 6.405272 9.826778 1.081228 33 H 3.243806 2.150224 6.149856 12.347930 3.144378 34 H 3.179141 4.940647 2.019676 8.227357 4.298482 35 H 5.108455 6.109230 3.322942 10.953161 6.139402 36 H 6.902730 8.916135 3.353681 7.713816 8.213709 37 H 7.126551 9.341583 4.087496 5.638892 8.369822 38 H 8.297092 10.559765 5.844763 3.492013 9.394525 39 H 6.527746 8.612553 4.877016 3.498365 7.405723 40 H 4.959215 7.069697 2.495738 5.654566 6.059321 41 H 4.121229 4.382281 4.998228 10.861864 4.447102 42 H 7.028839 6.010382 8.320522 15.041675 6.949524 43 H 6.653393 5.947772 7.452876 14.745814 6.863500 44 H 3.265113 3.987146 4.031815 10.922805 4.127663 45 H 2.512909 4.205341 2.729488 9.157322 3.751336 46 H 5.596072 6.880297 2.983540 9.647282 6.592972 47 H 6.631367 7.865124 3.468404 10.540127 7.704817 48 H 6.042018 6.841129 4.174967 11.334371 6.900034 11 12 13 14 15 11 C 0.000000 12 C 2.530963 0.000000 13 C 3.343421 1.550057 0.000000 14 C 4.761721 2.543782 1.563218 0.000000 15 C 5.830342 3.905303 2.546988 1.528629 0.000000 16 C 5.428462 2.942600 2.519285 1.499998 2.483565 17 C 7.177425 4.722940 4.804370 3.907165 4.694778 18 C 6.672416 4.342734 4.276762 3.667396 4.353737 19 C 10.445604 8.948297 8.963417 8.923480 9.262504 20 C 7.411471 5.329069 5.298990 4.929402 5.477809 21 C 8.487984 6.432795 6.577546 6.151080 6.753846 22 C 9.374039 7.507682 7.645209 7.349143 7.870540 23 C 9.319260 7.659206 7.663953 7.549515 7.937713 24 C 8.349403 6.759524 6.600483 6.595694 6.888369 25 C 7.346928 5.545791 5.333552 5.231427 5.583262 26 C 3.214581 2.507466 1.520150 2.536341 3.006023 27 C 3.589928 3.564447 2.532434 3.632945 3.687218 28 C 4.218190 4.698378 3.805672 4.784354 4.702031 29 C 4.524014 5.057310 4.347330 5.137035 5.151758 30 C 4.226174 4.376071 3.844138 4.429069 4.686596 31 C 3.575273 3.100748 2.556350 3.123633 3.643682 32 H 3.125882 4.454205 5.186039 6.617584 7.573069 33 H 1.082276 2.866021 3.537668 4.818848 5.840320 34 H 4.314826 2.618174 1.926564 2.522807 3.098316 35 H 4.883678 2.759451 2.165936 1.094425 2.152017 36 H 8.084534 5.669613 5.858661 4.943329 5.701883 37 H 8.784403 6.629308 6.887662 6.320881 7.019399 38 H 10.259555 8.399662 8.622940 8.284403 8.842044 39 H 8.549363 7.186434 6.925849 7.070525 7.242519 40 H 6.707387 4.996458 4.576097 4.598479 4.830941 41 H 3.889734 3.804413 2.727683 3.877760 3.831801 42 H 5.345608 6.102114 5.430747 6.190228 6.123817 43 H 4.883411 5.057068 4.691947 5.101834 5.403451 44 H 2.753649 1.092787 2.188280 2.802313 4.220984 45 H 3.320946 1.092545 2.178095 2.752284 4.172145 46 H 6.005490 4.194613 2.768972 2.163417 1.092383 47 H 6.794527 4.709789 3.505131 2.172829 1.092503 48 H 5.792671 4.231907 2.805577 2.170400 1.093125 16 17 18 19 20 16 C 0.000000 17 C 2.431118 0.000000 18 C 2.227182 1.375136 0.000000 19 C 7.736788 6.607572 5.695596 0.000000 20 C 3.590518 2.532531 1.463822 4.231833 0.000000 21 C 4.723364 3.010795 2.498836 3.715369 1.403726 22 C 5.978005 4.391795 3.769437 2.451360 2.425850 23 C 6.328010 5.208147 4.270909 1.424694 2.807141 24 C 5.537294 4.950746 3.760907 2.452467 2.425432 25 C 4.153290 3.775346 2.485065 3.717877 1.402977 26 C 3.859059 6.226635 5.764567 10.349763 6.788075 27 C 4.890054 7.253622 6.597621 10.636521 7.436466 28 C 6.144424 8.541596 7.949912 11.984605 8.818735 29 C 6.581325 8.972152 8.572456 13.004887 9.589399 30 C 5.859306 8.170730 7.955805 12.781196 9.103667 31 C 4.508565 6.801799 6.592559 11.519236 7.761737 32 H 6.787597 7.990323 7.124973 9.058883 7.253432 33 H 5.684793 7.560597 7.195258 11.341524 8.083072 34 H 2.511882 4.271055 3.261084 7.162921 3.864406 35 H 2.112607 4.240891 4.322203 9.801208 5.692044 36 H 3.490486 1.080448 2.217407 6.599730 2.935770 37 H 4.832860 2.704212 2.724573 4.581707 2.162482 38 H 6.868913 5.050047 4.644458 2.671283 3.409885 39 H 6.178739 5.895712 4.631851 2.673731 3.409169 40 H 3.768770 4.054157 2.685664 4.593402 2.150884 41 H 4.923449 7.181460 6.345885 9.903309 7.001197 42 H 7.647843 10.040249 9.651847 14.032477 10.664188 43 H 6.495287 8.710520 8.640779 13.654701 9.861555 44 H 3.317946 5.009158 4.914919 9.819667 6.043714 45 H 2.547015 3.870418 3.480976 8.060018 4.415201 46 H 2.769582 4.830271 4.201554 8.577769 5.090278 47 H 2.706455 4.528147 4.411624 9.425905 5.582850 48 H 3.436939 5.724276 5.408522 10.243137 6.525804 21 22 23 24 25 21 C 0.000000 22 C 1.383468 0.000000 23 C 2.413329 1.404055 0.000000 24 C 2.786499 2.425255 1.402664 0.000000 25 C 2.413267 2.788065 2.414339 1.385039 0.000000 26 C 8.086700 9.135770 9.085858 7.953647 6.729194 27 C 8.792906 9.713439 9.468161 8.223998 7.121862 28 C 10.174980 11.099640 10.836783 9.575293 8.494608 29 C 10.905794 11.929064 11.795120 10.591766 9.431481 30 C 10.353661 11.473070 11.499806 10.391669 9.146263 31 C 8.990337 10.130182 10.212120 9.152064 7.876856 32 H 8.158997 8.620831 8.253672 7.353037 6.814109 33 H 9.176365 10.149512 10.163658 9.188777 8.106584 34 H 5.224093 6.105741 5.920425 4.761588 3.571059 35 H 6.803532 8.073545 8.403876 7.536943 6.159316 36 H 2.896414 4.224317 5.272736 5.298494 4.308165 37 H 1.085871 2.132408 3.392032 3.872264 3.402250 38 H 2.147337 1.084848 2.157453 3.407110 3.872888 39 H 3.871386 3.407414 2.156282 1.084902 2.148024 40 H 3.395076 3.872606 3.398261 2.143585 1.084567 41 H 8.377069 9.183944 8.805690 7.507337 6.505540 42 H 11.985705 12.999985 12.840581 11.618703 10.478685 43 H 11.061548 12.232663 12.345147 11.286347 10.009610 44 H 7.057628 8.214556 8.499915 7.681043 6.431597 45 H 5.431064 6.514844 6.756200 5.970514 4.767816 46 H 6.429044 7.417168 7.316029 6.174831 4.951282 47 H 6.750436 7.906230 8.088756 7.148314 5.847540 48 H 7.820525 8.924212 8.940265 7.836609 6.557583 26 27 28 29 30 26 C 0.000000 27 C 1.395723 0.000000 28 C 2.409153 1.386830 0.000000 29 C 2.827717 2.431082 1.386991 0.000000 30 C 2.445869 2.789021 2.383846 1.390823 0.000000 31 C 1.396136 2.381035 2.723229 2.394845 1.385383 32 H 5.548369 5.476680 6.256845 7.028641 7.085295 33 H 3.045229 3.522792 3.889999 3.874147 3.433940 34 H 3.193289 3.607746 4.994097 5.877304 5.635132 35 H 2.744658 4.028705 4.984375 5.036869 4.080139 36 H 7.273430 8.325172 9.606376 10.001669 9.151980 37 H 8.399099 9.241935 10.606253 11.221804 10.547321 38 H 10.126857 10.749342 12.136169 12.934471 12.431932 39 H 8.168979 8.256646 9.560321 10.672182 10.612620 40 H 5.881424 6.158341 7.515030 8.506197 8.314530 41 H 2.147907 1.082569 2.148489 3.406449 3.871460 42 H 3.911264 3.406214 2.147567 1.083787 2.164754 43 H 3.412504 3.872570 3.381914 2.164881 1.084114 44 H 2.751718 3.993504 4.927368 4.982240 4.052229 45 H 3.456889 4.467236 5.688027 6.116745 5.425221 46 H 3.344902 3.700184 4.808624 5.521222 5.289634 47 H 4.010404 4.743030 5.675596 6.006735 5.446129 48 H 2.665446 3.191370 3.959894 4.296294 3.915051 31 32 33 34 35 31 C 0.000000 32 H 6.392811 0.000000 33 H 2.983100 4.159069 0.000000 34 H 4.433209 4.928407 4.893820 0.000000 35 H 2.805517 7.121911 4.730486 3.524275 0.000000 36 H 7.787030 8.793606 8.470508 5.310511 5.181462 37 H 9.166048 8.693270 9.399469 5.775960 6.820856 38 H 11.075187 9.450793 11.033355 7.144043 8.947149 39 H 9.445582 7.311286 9.424604 5.013574 8.074118 40 H 7.099603 6.311288 7.442538 2.719647 5.609473 41 H 3.369632 5.127896 4.100956 3.167755 4.517110 42 H 3.389324 7.786688 4.633765 6.930847 6.045066 43 H 2.135883 7.879676 3.953997 6.555987 4.551046 44 H 2.815777 5.162898 2.721017 3.608411 2.570155 45 H 4.107681 4.598174 3.812465 2.498090 3.083742 46 H 4.285964 7.331007 6.175812 2.661733 3.059769 47 H 4.446718 8.552156 6.767173 3.928000 2.517318 48 H 3.107134 7.786799 5.646409 3.745894 2.476480 36 37 38 39 40 36 H 0.000000 37 H 2.230279 0.000000 38 H 4.672070 2.458450 0.000000 39 H 6.321734 4.957125 4.301604 0.000000 40 H 4.793143 4.298477 4.957440 2.474906 0.000000 41 H 8.257467 8.937166 10.242267 7.434941 5.492325 42 H 11.065142 12.304926 14.009784 11.660761 9.535678 43 H 9.638511 11.169868 13.158416 11.562072 9.224108 44 H 5.881838 7.105158 9.048595 8.176762 5.946751 45 H 4.767027 5.597180 7.371239 6.504104 4.386080 46 H 5.851449 6.851731 8.433909 6.415858 4.098972 47 H 5.431195 6.914367 8.820676 7.585546 5.224875 48 H 6.728315 8.090446 9.907783 8.112620 5.734198 41 42 43 44 45 41 H 0.000000 42 H 4.290208 0.000000 43 H 4.955083 2.524754 0.000000 44 H 4.476608 5.979644 4.528464 0.000000 45 H 4.536326 7.172217 6.079189 1.773513 0.000000 46 H 3.531677 6.486506 6.126519 4.748078 4.368773 47 H 4.908242 6.930197 6.031269 4.909193 4.839356 48 H 3.534939 5.202307 4.624292 4.431581 4.737719 46 47 48 46 H 0.000000 47 H 1.774078 0.000000 48 H 1.771102 1.770677 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): 0.2372763 0.0718538 0.0647782 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 3123.9163433532 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 : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-22563.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= 40252707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 205. Iteration 1 A*A^-1 deviation from orthogonality is 3.38D-15 for 1101 587. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 205. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2252 848. Error on total polarization charges = 0.00496 SCF Done: E(RM06L) = -1795.27804796 A.U. after 1 cycles NFock= 1 Conv=0.44D-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 0.13205592D+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= 1.8819, EpsInf= 1.8904) 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= 1.8819, EpsInf= 1.8904) 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= 6.50D+02 1.39D+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= 1.55D+02 2.13D+00. 144 vectors produced by pass 2 Test12= 4.98D-14 1.00D-09 XBig12= 2.95D+00 1.59D-01. 144 vectors produced by pass 3 Test12= 4.98D-14 1.00D-09 XBig12= 2.34D-02 8.66D-03. 144 vectors produced by pass 4 Test12= 4.98D-14 1.00D-09 XBig12= 5.10D-05 5.33D-04. 121 vectors produced by pass 5 Test12= 4.98D-14 1.00D-09 XBig12= 6.06D-08 2.22D-05. 28 vectors produced by pass 6 Test12= 4.98D-14 1.00D-09 XBig12= 4.53D-11 3.73D-07. 3 vectors produced by pass 7 Test12= 4.98D-14 1.00D-09 XBig12= 3.29D-14 1.80D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 872 with 147 vectors. Isotropic polarizability for W= 0.000000 325.99 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 -- -88.59798 -24.54806 -24.53290 -18.99453 -14.27922 Alpha occ. eigenvalues -- -14.21842 -14.21191 -14.19327 -14.18076 -10.16189 Alpha occ. eigenvalues -- -10.15727 -10.15586 -10.15305 -10.12774 -10.12599 Alpha occ. eigenvalues -- -10.12051 -10.11723 -10.11552 -10.10745 -10.10658 Alpha occ. eigenvalues -- -10.10505 -10.10349 -10.09784 -10.09766 -10.09632 Alpha occ. eigenvalues -- -10.09280 -10.09102 -10.08852 -10.08779 -10.08231 Alpha occ. eigenvalues -- -10.07082 -7.95217 -5.86361 -5.85948 -5.85556 Alpha occ. eigenvalues -- -1.21828 -1.20709 -1.04191 -1.01683 -0.95674 Alpha occ. eigenvalues -- -0.87260 -0.87042 -0.84944 -0.84737 -0.81238 Alpha occ. eigenvalues -- -0.79851 -0.79039 -0.77338 -0.75077 -0.74015 Alpha occ. eigenvalues -- -0.72959 -0.71087 -0.70560 -0.64599 -0.63633 Alpha occ. eigenvalues -- -0.61953 -0.60317 -0.60013 -0.58571 -0.57615 Alpha occ. eigenvalues -- -0.56603 -0.56021 -0.53507 -0.53100 -0.51429 Alpha occ. eigenvalues -- -0.50554 -0.50439 -0.49543 -0.48201 -0.47081 Alpha occ. eigenvalues -- -0.45967 -0.45182 -0.44477 -0.44154 -0.43344 Alpha occ. eigenvalues -- -0.43135 -0.42280 -0.42017 -0.41468 -0.40912 Alpha occ. eigenvalues -- -0.40852 -0.40582 -0.40160 -0.39671 -0.39356 Alpha occ. eigenvalues -- -0.38429 -0.38057 -0.37790 -0.37076 -0.35934 Alpha occ. eigenvalues -- -0.35594 -0.35362 -0.34720 -0.34263 -0.33794 Alpha occ. eigenvalues -- -0.32995 -0.32767 -0.32529 -0.31813 -0.31557 Alpha occ. eigenvalues -- -0.30491 -0.29746 -0.29086 -0.27519 -0.27104 Alpha occ. eigenvalues -- -0.26494 -0.26005 -0.25788 -0.24947 -0.24329 Alpha occ. eigenvalues -- -0.23515 -0.22599 -0.22035 Alpha virt. eigenvalues -- -0.09440 -0.06798 -0.05200 -0.04784 -0.03095 Alpha virt. eigenvalues -- -0.02244 -0.01946 -0.00216 0.00528 0.02637 Alpha virt. eigenvalues -- 0.05145 0.06022 0.07161 0.07800 0.08444 Alpha virt. eigenvalues -- 0.09421 0.09837 0.10471 0.11046 0.11251 Alpha virt. eigenvalues -- 0.12152 0.12465 0.12575 0.13504 0.14179 Alpha virt. eigenvalues -- 0.14339 0.14540 0.14901 0.15557 0.15846 Alpha virt. eigenvalues -- 0.16429 0.16673 0.16967 0.18083 0.18981 Alpha virt. eigenvalues -- 0.19858 0.20302 0.20608 0.21128 0.21456 Alpha virt. eigenvalues -- 0.22870 0.23462 0.23947 0.24459 0.25248 Alpha virt. eigenvalues -- 0.26295 0.27948 0.28059 0.29245 0.29727 Alpha virt. eigenvalues -- 0.30808 0.31242 0.32084 0.32873 0.34152 Alpha virt. eigenvalues -- 0.35435 0.36345 0.37320 0.37896 0.39140 Alpha virt. eigenvalues -- 0.40452 0.41117 0.42790 0.44881 0.46235 Alpha virt. eigenvalues -- 0.46920 0.47756 0.48688 0.49106 0.49719 Alpha virt. eigenvalues -- 0.50229 0.51111 0.51590 0.51813 0.52195 Alpha virt. eigenvalues -- 0.53112 0.53520 0.53596 0.54182 0.54557 Alpha virt. eigenvalues -- 0.54958 0.55495 0.55937 0.56382 0.56558 Alpha virt. eigenvalues -- 0.56657 0.57258 0.57713 0.58206 0.58378 Alpha virt. eigenvalues -- 0.58946 0.59400 0.59606 0.59999 0.60719 Alpha virt. eigenvalues -- 0.61638 0.61913 0.63110 0.63376 0.63738 Alpha virt. eigenvalues -- 0.64432 0.65015 0.65288 0.65548 0.66891 Alpha virt. eigenvalues -- 0.68262 0.68696 0.69442 0.70125 0.71317 Alpha virt. eigenvalues -- 0.71549 0.71699 0.72434 0.73210 0.74379 Alpha virt. eigenvalues -- 0.74763 0.75170 0.75804 0.76276 0.76670 Alpha virt. eigenvalues -- 0.77395 0.77840 0.78019 0.78507 0.79165 Alpha virt. eigenvalues -- 0.79289 0.79857 0.80136 0.81006 0.81227 Alpha virt. eigenvalues -- 0.81981 0.82835 0.83194 0.83475 0.83989 Alpha virt. eigenvalues -- 0.84461 0.84839 0.85469 0.86221 0.86302 Alpha virt. eigenvalues -- 0.86826 0.87085 0.87594 0.88150 0.89154 Alpha virt. eigenvalues -- 0.90241 0.90844 0.91778 0.92181 0.92538 Alpha virt. eigenvalues -- 0.93962 0.94185 0.94642 0.96342 0.96733 Alpha virt. eigenvalues -- 0.98334 0.98666 1.00139 1.00618 1.00801 Alpha virt. eigenvalues -- 1.03336 1.03967 1.04970 1.07033 1.08621 Alpha virt. eigenvalues -- 1.09149 1.10027 1.10195 1.10815 1.12431 Alpha virt. eigenvalues -- 1.13011 1.13668 1.15295 1.16055 1.16517 Alpha virt. eigenvalues -- 1.17317 1.18774 1.19054 1.19832 1.20112 Alpha virt. eigenvalues -- 1.20788 1.22361 1.23106 1.25293 1.25556 Alpha virt. eigenvalues -- 1.26670 1.27034 1.27751 1.28029 1.29454 Alpha virt. eigenvalues -- 1.30029 1.31138 1.32569 1.32826 1.33100 Alpha virt. eigenvalues -- 1.33426 1.33501 1.34130 1.34598 1.34923 Alpha virt. eigenvalues -- 1.35696 1.37000 1.37891 1.38796 1.39756 Alpha virt. eigenvalues -- 1.41035 1.42189 1.42767 1.43784 1.44722 Alpha virt. eigenvalues -- 1.46047 1.46372 1.47104 1.48235 1.48523 Alpha virt. eigenvalues -- 1.49998 1.51100 1.52293 1.53432 1.54252 Alpha virt. eigenvalues -- 1.54835 1.55809 1.58551 1.60571 1.60740 Alpha virt. eigenvalues -- 1.61771 1.63692 1.65369 1.67309 1.67496 Alpha virt. eigenvalues -- 1.68896 1.72373 1.72638 1.73341 1.73774 Alpha virt. eigenvalues -- 1.75173 1.75506 1.76151 1.77260 1.78034 Alpha virt. eigenvalues -- 1.78332 1.79094 1.79690 1.80595 1.80928 Alpha virt. eigenvalues -- 1.81807 1.82039 1.82784 1.84247 1.84845 Alpha virt. eigenvalues -- 1.85227 1.85910 1.86564 1.88040 1.88111 Alpha virt. eigenvalues -- 1.88837 1.90105 1.90950 1.91199 1.91623 Alpha virt. eigenvalues -- 1.91994 1.92116 1.92330 1.92953 1.93538 Alpha virt. eigenvalues -- 1.94271 1.95789 1.96326 1.96610 1.97325 Alpha virt. eigenvalues -- 1.98030 1.99209 2.01039 2.01148 2.02421 Alpha virt. eigenvalues -- 2.03260 2.03991 2.04857 2.05868 2.06391 Alpha virt. eigenvalues -- 2.07183 2.07391 2.08314 2.08713 2.10376 Alpha virt. eigenvalues -- 2.10659 2.11478 2.13190 2.14301 2.15281 Alpha virt. eigenvalues -- 2.15990 2.17520 2.20159 2.21350 2.22408 Alpha virt. eigenvalues -- 2.22868 2.24096 2.24482 2.25861 2.26425 Alpha virt. eigenvalues -- 2.26705 2.27727 2.28640 2.29431 2.30238 Alpha virt. eigenvalues -- 2.30451 2.31774 2.32945 2.32987 2.33556 Alpha virt. eigenvalues -- 2.35762 2.35952 2.36207 2.36874 2.37272 Alpha virt. eigenvalues -- 2.39334 2.39816 2.40679 2.41280 2.41342 Alpha virt. eigenvalues -- 2.42268 2.43981 2.44750 2.46215 2.46862 Alpha virt. eigenvalues -- 2.47801 2.48747 2.49465 2.50099 2.51017 Alpha virt. eigenvalues -- 2.52127 2.53260 2.53710 2.55124 2.55846 Alpha virt. eigenvalues -- 2.57389 2.58072 2.58345 2.59381 2.60881 Alpha virt. eigenvalues -- 2.61079 2.61550 2.63340 2.64100 2.64833 Alpha virt. eigenvalues -- 2.65446 2.65908 2.66665 2.66990 2.68143 Alpha virt. eigenvalues -- 2.68750 2.70582 2.71240 2.72272 2.73026 Alpha virt. eigenvalues -- 2.74581 2.76327 2.77548 2.78154 2.78638 Alpha virt. eigenvalues -- 2.80090 2.81468 2.82873 2.84375 2.85484 Alpha virt. eigenvalues -- 2.85925 2.86270 2.87269 2.89728 2.91584 Alpha virt. eigenvalues -- 2.92918 2.94289 2.95831 2.96757 2.98460 Alpha virt. eigenvalues -- 2.99692 3.00999 3.06221 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0.000000 0.000000 -0.000000 0.000000 20 C -0.000000 -0.000000 0.000000 -0.000580 0.000003 -0.004011 21 C -0.000000 -0.000000 0.000000 -0.000005 -0.000000 0.001685 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 0.000079 0.000000 -0.000161 26 C 0.455504 -0.000000 -0.000699 0.006599 -0.007326 -0.000000 27 C -0.038394 0.000001 -0.000606 0.000201 -0.000087 0.000000 28 C -0.030933 0.000000 -0.000016 -0.000005 0.000005 -0.000000 29 C -0.039534 -0.000000 0.000208 0.000000 -0.000013 0.000000 30 C 0.523198 0.000000 0.000911 0.000003 0.000197 -0.000000 31 C 4.597418 -0.000000 0.000951 -0.000106 0.000051 -0.000000 32 H -0.000000 0.511890 -0.000110 -0.000000 0.000000 -0.000000 33 H 0.000951 -0.000110 0.504448 -0.000003 -0.000002 -0.000000 34 H -0.000106 -0.000000 -0.000003 0.341898 0.000009 -0.000002 35 H 0.000051 0.000000 -0.000002 0.000009 0.580458 -0.000004 36 H -0.000000 -0.000000 -0.000000 -0.000002 -0.000004 0.469950 37 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000652 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 0.000547 -0.000000 -0.000003 41 H 0.003271 0.000000 -0.000000 -0.000233 -0.000021 0.000000 42 H 0.002152 -0.000000 0.000000 -0.000000 0.000000 -0.000000 43 H -0.030161 0.000000 0.000013 -0.000000 0.000003 0.000000 44 H -0.000674 0.000006 0.000430 0.000117 0.000049 0.000000 45 H 0.000034 -0.000020 -0.000127 0.002271 0.000305 -0.000003 46 H 0.000033 -0.000000 -0.000000 -0.000227 0.004859 -0.000000 47 H 0.000053 -0.000000 0.000000 -0.000049 -0.003411 0.000000 48 H 0.000601 -0.000000 0.000000 -0.000017 -0.003783 -0.000000 37 38 39 40 41 42 1 S -0.000027 -0.000000 -0.000000 0.000015 0.000000 -0.000000 2 F -0.000000 0.000000 0.000000 -0.000000 -0.000016 -0.000020 3 F 0.000000 0.000000 -0.000000 -0.000000 -0.000804 -0.000906 4 O 0.000000 -0.000000 -0.000000 0.000132 0.011468 0.000000 5 N -0.000000 0.000000 -0.000000 0.000000 -0.000063 0.000000 6 N -0.000000 0.000000 0.000000 -0.000004 0.000026 0.000000 7 N -0.000000 0.000000 0.000000 -0.000000 0.000011 -0.000000 8 N -0.000001 0.000001 -0.000001 0.008343 0.000003 0.000000 9 N -0.000000 0.000737 0.000705 -0.000000 -0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000049 -0.000000 11 C -0.000000 0.000000 0.000000 -0.000000 -0.000090 -0.000000 12 C 0.000000 -0.000000 -0.000000 0.000007 0.000396 -0.000000 13 C 0.000000 0.000000 0.000000 -0.000018 -0.010486 0.000009 14 C 0.000000 0.000000 -0.000000 0.000006 0.000352 -0.000000 15 C -0.000000 -0.000000 -0.000000 0.000001 0.000025 0.000000 16 C -0.000002 -0.000000 -0.000000 -0.000130 -0.000008 0.000000 17 C 0.003780 0.000001 0.000002 0.000298 0.000000 0.000000 18 C -0.008562 -0.000145 -0.000128 -0.009411 -0.000000 -0.000000 19 C -0.000180 -0.003542 -0.003691 -0.000160 -0.000000 0.000000 20 C -0.035856 0.001528 0.001518 -0.034969 -0.000000 -0.000000 21 C 0.370146 -0.026421 0.000466 0.003912 -0.000000 -0.000000 22 C -0.028745 0.375008 0.003441 0.000516 0.000000 -0.000000 23 C 0.002490 -0.035215 -0.035901 0.002581 -0.000000 0.000000 24 C 0.000576 0.003385 0.376017 -0.032323 0.000000 0.000000 25 C 0.003938 0.000518 -0.026162 0.376021 -0.000000 -0.000000 26 C 0.000000 0.000000 0.000000 -0.000001 -0.026070 0.000217 27 C -0.000000 -0.000000 0.000000 0.000000 0.370797 0.004034 28 C -0.000000 -0.000000 0.000000 0.000000 -0.033263 -0.029933 29 C 0.000000 0.000000 0.000000 -0.000000 0.004299 0.370942 30 C 0.000000 -0.000000 -0.000000 0.000000 -0.000035 -0.026181 31 C -0.000000 -0.000000 -0.000000 -0.000000 0.003271 0.002152 32 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 34 H 0.000000 0.000000 -0.000000 0.000547 -0.000233 -0.000000 35 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000021 0.000000 36 H 0.000652 0.000001 0.000000 -0.000003 0.000000 -0.000000 37 H 0.554004 -0.004006 0.000018 -0.000155 0.000000 -0.000000 38 H -0.004006 0.511710 -0.000143 0.000017 0.000000 0.000000 39 H 0.000018 -0.000143 0.508831 -0.003793 0.000000 -0.000000 40 H -0.000155 0.000017 -0.003793 0.527741 0.000000 0.000000 41 H 0.000000 0.000000 0.000000 0.000000 0.486441 -0.000134 42 H -0.000000 0.000000 -0.000000 0.000000 -0.000134 0.507693 43 H -0.000000 -0.000000 -0.000000 -0.000000 0.000012 -0.004248 44 H -0.000000 0.000000 0.000000 -0.000000 -0.000021 0.000000 45 H -0.000000 0.000000 0.000000 0.000001 -0.000016 0.000000 46 H -0.000000 -0.000000 -0.000000 0.000038 0.000022 -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 -0.000017 0.000000 43 44 45 46 47 48 1 S 0.000000 0.000168 -0.001776 0.000097 0.001303 -0.000224 2 F -0.000160 0.011784 0.000142 -0.000005 -0.000002 0.000068 3 F -0.000020 -0.000000 -0.000000 0.000000 0.000000 -0.000000 4 O 0.000000 0.003327 -0.002544 0.011044 0.000177 0.000049 5 N -0.000000 -0.033970 -0.032601 -0.000002 0.000001 -0.000000 6 N 0.000000 0.002849 0.004096 -0.000000 -0.000000 -0.000000 7 N 0.000000 0.000092 -0.000195 0.000000 0.000000 -0.000000 8 N 0.000000 0.000173 0.001616 0.003625 -0.000066 0.000060 9 N 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 10 C -0.000000 -0.000215 -0.000132 0.000000 -0.000000 -0.000000 11 C -0.000005 -0.001410 0.003895 -0.000000 0.000000 0.000001 12 C 0.000006 0.372165 0.379774 0.000380 -0.000058 0.000048 13 C -0.000127 -0.035437 -0.035253 -0.006744 0.004508 -0.007771 14 C 0.000000 0.001463 -0.008340 -0.034571 -0.031350 -0.031177 15 C 0.000001 -0.000142 -0.000008 0.389929 0.387950 0.385415 16 C -0.000000 0.000579 0.003924 -0.008634 -0.004097 0.005642 17 C 0.000000 0.000001 -0.000063 -0.000001 -0.000062 0.000001 18 C -0.000000 -0.000015 0.000583 0.000019 -0.000019 0.000001 19 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 20 C -0.000000 -0.000001 -0.000033 -0.000005 -0.000000 -0.000000 21 C -0.000000 -0.000000 -0.000001 -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 -0.000002 -0.000002 0.000000 0.000000 26 C 0.003656 -0.007039 0.005464 -0.001304 -0.000018 0.007415 27 C 0.000344 -0.000053 -0.000062 0.000342 0.000019 -0.000063 28 C 0.001720 0.000002 0.000001 -0.000004 0.000001 -0.000065 29 C -0.023146 -0.000008 -0.000000 -0.000000 -0.000000 -0.000022 30 C 0.367591 0.000161 -0.000001 0.000003 0.000000 -0.000081 31 C -0.030161 -0.000674 0.000034 0.000033 0.000053 0.000601 32 H 0.000000 0.000006 -0.000020 -0.000000 -0.000000 -0.000000 33 H 0.000013 0.000430 -0.000127 -0.000000 0.000000 0.000000 34 H -0.000000 0.000117 0.002271 -0.000227 -0.000049 -0.000017 35 H 0.000003 0.000049 0.000305 0.004859 -0.003411 -0.003783 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 -0.000021 -0.000016 0.000022 0.000002 -0.000017 42 H -0.004248 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.507663 0.000002 -0.000000 0.000000 0.000000 -0.000001 44 H 0.000002 0.548166 -0.023073 -0.000015 -0.000002 -0.000003 45 H -0.000000 -0.023073 0.540016 -0.000003 -0.000002 -0.000002 46 H 0.000000 -0.000015 -0.000003 0.543570 -0.027179 -0.026382 47 H 0.000000 -0.000002 -0.000002 -0.027179 0.559314 -0.026900 48 H -0.000001 -0.000003 -0.000002 -0.026382 -0.026900 0.556962 Mulliken charges: 1 1 S 0.312968 2 F -0.333243 3 F -0.328757 4 O -0.616026 5 N -0.262760 6 N -0.293077 7 N -0.503794 8 N -0.538981 9 N -0.499014 10 C 0.194145 11 C 0.262785 12 C -0.104296 13 C 0.314709 14 C -0.144851 15 C -0.369348 16 C 0.072771 17 C -0.413884 18 C 0.311033 19 C 0.264690 20 C 0.072167 21 C -0.157025 22 C -0.134537 23 C 0.065975 24 C -0.130585 25 C -0.142398 26 C -0.050014 27 C -0.210205 28 C 0.425223 29 C -0.210742 30 C -0.204052 31 C 0.362780 32 H 0.160893 33 H 0.166913 34 H 0.361617 35 H 0.142282 36 H 0.197263 37 H 0.141930 38 H 0.176569 39 H 0.178822 40 H 0.160791 41 H 0.194101 42 H 0.176376 43 H 0.176856 44 H 0.160543 45 H 0.162136 46 H 0.151117 47 H 0.139886 48 H 0.140249 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.312968 2 F -0.333243 3 F -0.328757 4 O -0.254409 5 N -0.262760 6 N -0.293077 7 N -0.503794 8 N -0.538981 9 N -0.499014 10 C 0.355038 11 C 0.429699 12 C 0.218383 13 C 0.314709 14 C -0.002568 15 C 0.061903 16 C 0.072771 17 C -0.216620 18 C 0.311033 19 C 0.264690 20 C 0.072167 21 C -0.015095 22 C 0.042031 23 C 0.065975 24 C 0.048237 25 C 0.018393 26 C -0.050014 27 C -0.016104 28 C 0.425223 29 C -0.034367 30 C -0.027196 31 C 0.362780 APT charges: 1 1 S -0.163076 2 F -0.568854 3 F -0.603403 4 O -0.778993 5 N -0.272534 6 N -0.271391 7 N -0.544345 8 N -0.634054 9 N -0.496803 10 C 0.268181 11 C 0.345498 12 C 0.267869 13 C 0.577136 14 C -0.002792 15 C 0.005209 16 C 0.434465 17 C -0.069746 18 C 0.180635 19 C 0.390737 20 C 0.286096 21 C -0.160894 22 C 0.071147 23 C -0.111988 24 C 0.093918 25 C -0.166378 26 C -0.016285 27 C -0.143988 28 C 0.651749 29 C -0.085510 30 C -0.022716 31 C 0.447824 32 H 0.044304 33 H 0.070668 34 H 0.451976 35 H 0.007537 36 H 0.098608 37 H 0.035554 38 H 0.040069 39 H 0.042877 40 H 0.067412 41 H 0.120389 42 H 0.058939 43 H 0.057992 44 H 0.012346 45 H -0.006402 46 H 0.025579 47 H -0.017226 48 H -0.017337 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.163076 2 F -0.568854 3 F -0.603403 4 O -0.327017 5 N -0.272534 6 N -0.271391 7 N -0.544345 8 N -0.634054 9 N -0.496803 10 C 0.312485 11 C 0.416166 12 C 0.273813 13 C 0.577136 14 C 0.004745 15 C -0.003775 16 C 0.434465 17 C 0.028862 18 C 0.180635 19 C 0.390737 20 C 0.286096 21 C -0.125340 22 C 0.111215 23 C -0.111988 24 C 0.136795 25 C -0.098966 26 C -0.016285 27 C -0.023599 28 C 0.651749 29 C -0.026571 30 C 0.035276 31 C 0.447824 Electronic spatial extent (au): = 100030.8703 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.1084 Y= 0.6487 Z= -2.7959 Tot= 9.5499 Quadrupole moment (field-independent basis, Debye-Ang): XX= -196.3878 YY= -192.4806 ZZ= -227.6424 XY= -73.6027 XZ= -70.8746 YZ= -4.7595 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.1158 YY= 13.0230 ZZ= -22.1388 XY= -73.6027 XZ= -70.8746 YZ= -4.7595 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -263.4924 YYY= -5009.9380 ZZZ= -3830.6792 XYY= -781.2375 XXY= -1639.8534 XXZ= -1173.6962 XZZ= -829.5651 YZZ= -1546.5483 YYZ= -1156.5377 XYZ= -424.2778 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3940.7448 YYYY= -91854.5550 ZZZZ= -58029.1511 XXXY= -1940.4212 XXXZ= -2484.9670 YYYX= -9417.9656 YYYZ= -26186.2361 ZZZX= -10702.4398 ZZZY= -23752.0487 XXYY= -15734.4417 XXZZ= -10463.6366 YYZZ= -21483.6262 XXYZ= -8185.1764 YYXZ= -3795.3128 ZZXY= -4335.7352 N-N= 3.123916343353D+03 E-N=-1.045013275880D+04 KE= 1.783687849595D+03 Exact polarizability: 351.240 -58.518 230.624 43.233-100.992 396.092 Approx polarizability: 640.665-136.720 353.130 49.374-144.601 594.312 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 --- -3.9947 0.0012 0.0015 0.0016 3.2840 4.1553 Low frequencies --- 12.2830 22.5323 26.5053 Diagonal vibrational polarizability: 75.2365173 83.9396631 81.5187416 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 12.2250 22.4669 26.5027 Red. masses -- 8.1537 5.9316 5.6290 Frc consts -- 0.0007 0.0018 0.0023 IR Inten -- 0.2440 0.3580 0.1590 Atom AN X Y Z X Y Z X Y Z 1 16 -0.07 -0.13 -0.06 0.02 0.09 0.02 0.03 0.00 -0.02 2 9 0.00 0.07 0.05 -0.06 -0.08 -0.09 -0.02 -0.04 0.07 3 9 -0.06 0.04 -0.03 0.05 0.03 0.03 -0.00 0.19 -0.01 4 8 -0.04 -0.05 -0.05 -0.02 0.03 0.01 0.02 -0.07 -0.06 5 7 0.07 -0.10 0.05 -0.05 -0.03 0.05 0.02 -0.06 -0.02 6 7 0.04 -0.18 0.07 -0.15 -0.02 0.19 0.08 -0.10 -0.11 7 7 0.17 -0.19 0.10 0.07 -0.12 0.16 -0.05 -0.01 -0.06 8 7 -0.03 0.02 -0.02 -0.02 -0.02 -0.03 0.01 -0.07 -0.02 9 7 0.08 0.25 0.03 0.06 0.01 -0.08 -0.06 0.05 0.10 10 6 0.10 -0.23 0.10 -0.07 -0.07 0.24 0.04 -0.06 -0.13 11 6 0.15 -0.11 0.07 0.08 -0.09 0.04 -0.06 -0.01 0.01 12 6 0.03 -0.04 0.01 -0.08 0.01 -0.03 0.03 -0.09 0.01 13 6 -0.02 -0.02 -0.02 -0.04 0.00 -0.02 0.01 -0.06 -0.02 14 6 -0.04 0.02 -0.02 -0.02 -0.02 -0.03 0.02 -0.07 -0.03 15 6 -0.09 0.04 -0.05 0.02 -0.03 -0.01 0.04 -0.07 -0.03 16 6 -0.04 -0.02 -0.03 -0.02 -0.00 -0.02 0.01 -0.06 -0.03 17 6 -0.06 -0.12 -0.06 0.03 0.10 0.02 0.02 0.03 -0.01 18 6 -0.03 -0.03 -0.04 0.01 0.04 -0.01 0.01 -0.02 -0.01 19 6 0.06 0.20 0.02 0.05 0.02 -0.07 -0.04 0.04 0.08 20 6 -0.02 0.02 -0.03 0.02 0.03 -0.02 -0.00 -0.01 0.01 21 6 -0.04 -0.04 -0.04 0.09 0.16 0.01 0.04 0.17 0.04 22 6 -0.02 0.02 -0.02 0.10 0.16 -0.01 0.03 0.18 0.06 23 6 0.03 0.13 0.00 0.03 0.02 -0.05 -0.03 0.02 0.05 24 6 0.05 0.18 0.02 -0.04 -0.11 -0.09 -0.07 -0.15 0.02 25 6 0.03 0.13 0.00 -0.04 -0.10 -0.07 -0.06 -0.16 -0.00 26 6 -0.03 0.02 -0.01 -0.02 -0.01 -0.02 -0.01 -0.01 -0.00 27 6 -0.04 0.01 -0.03 0.01 0.01 0.00 -0.00 0.05 -0.02 28 6 -0.04 0.05 -0.01 0.02 0.00 0.00 -0.01 0.13 0.01 29 6 -0.03 0.09 0.02 0.01 -0.03 -0.03 -0.02 0.15 0.05 30 6 -0.01 0.10 0.04 -0.01 -0.05 -0.06 -0.03 0.08 0.07 31 6 -0.01 0.06 0.03 -0.03 -0.05 -0.06 -0.02 0.01 0.04 32 1 0.09 -0.29 0.12 -0.12 -0.08 0.35 0.07 -0.07 -0.20 33 1 0.19 -0.06 0.06 0.18 -0.10 -0.06 -0.12 0.02 0.08 34 1 -0.03 -0.04 -0.05 -0.03 0.02 0.00 0.04 -0.08 -0.06 35 1 -0.03 0.04 0.01 -0.03 -0.04 -0.04 0.02 -0.08 -0.04 36 1 -0.07 -0.16 -0.07 0.05 0.15 0.04 0.03 0.06 0.00 37 1 -0.08 -0.13 -0.06 0.14 0.27 0.04 0.09 0.30 0.04 38 1 -0.04 -0.02 -0.03 0.15 0.26 0.02 0.06 0.32 0.09 39 1 0.09 0.27 0.04 -0.08 -0.21 -0.12 -0.11 -0.28 0.02 40 1 0.05 0.17 0.01 -0.10 -0.20 -0.10 -0.09 -0.29 -0.03 41 1 -0.05 -0.02 -0.05 0.02 0.04 0.03 0.01 0.05 -0.05 42 1 -0.03 0.12 0.03 0.03 -0.03 -0.03 -0.02 0.21 0.08 43 1 0.00 0.13 0.07 -0.02 -0.08 -0.08 -0.03 0.10 0.11 44 1 0.06 0.02 0.01 -0.05 0.03 -0.10 0.01 -0.10 0.07 45 1 -0.01 -0.05 0.00 -0.16 0.03 -0.04 0.08 -0.12 0.01 46 1 -0.10 0.01 -0.08 0.03 -0.01 0.00 0.03 -0.08 -0.01 47 1 -0.11 0.06 -0.06 0.03 -0.05 -0.02 0.03 -0.06 -0.05 48 1 -0.09 0.07 -0.05 0.02 -0.04 -0.02 0.06 -0.07 -0.03 4 5 6 A A A Frequencies -- 32.3839 33.5217 46.2473 Red. masses -- 8.9431 6.9972 6.5774 Frc consts -- 0.0055 0.0046 0.0083 IR Inten -- 0.9501 1.1808 0.1460 Atom AN X Y Z X Y Z X Y Z 1 16 -0.07 0.03 0.08 0.06 0.04 0.01 0.06 0.23 0.03 2 9 -0.06 -0.11 -0.10 -0.12 -0.15 -0.05 0.04 -0.00 0.04 3 9 0.24 0.16 0.22 -0.01 0.21 -0.03 -0.01 -0.01 -0.03 4 8 -0.10 -0.07 0.05 0.03 0.05 -0.05 0.01 -0.09 -0.04 5 7 -0.02 -0.02 -0.06 0.01 -0.00 -0.04 -0.03 -0.08 0.04 6 7 0.01 -0.05 -0.12 -0.04 0.00 0.03 0.01 -0.10 -0.02 7 7 -0.01 -0.08 -0.16 0.11 -0.13 -0.06 -0.12 0.06 0.12 8 7 -0.08 0.01 0.03 0.06 0.03 0.02 -0.05 -0.13 -0.06 9 7 0.13 0.03 -0.13 -0.12 -0.15 0.09 0.05 0.10 -0.02 10 6 0.02 -0.08 -0.18 0.02 -0.07 0.02 -0.05 -0.02 0.03 11 6 -0.04 -0.04 -0.09 0.11 -0.08 -0.10 -0.11 0.02 0.12 12 6 -0.04 0.00 -0.01 -0.01 0.03 -0.06 -0.00 -0.12 0.02 13 6 -0.07 -0.03 0.02 0.00 0.01 -0.04 0.01 -0.08 -0.02 14 6 -0.10 0.02 0.05 0.04 -0.03 -0.00 0.01 -0.10 -0.05 15 6 -0.16 0.02 0.05 0.08 -0.06 0.04 0.06 -0.11 -0.03 16 6 -0.08 0.03 0.05 0.06 0.01 0.01 -0.01 -0.05 -0.04 17 6 -0.05 0.02 0.06 0.06 0.07 0.02 0.04 0.21 0.03 18 6 -0.05 0.01 0.04 0.06 0.05 0.03 -0.02 0.01 -0.02 19 6 0.08 0.02 -0.10 -0.08 -0.10 0.08 0.02 0.06 -0.02 20 6 -0.03 -0.00 0.01 0.04 0.04 0.04 -0.03 -0.02 -0.02 21 6 -0.01 -0.07 0.00 -0.04 -0.09 0.01 -0.07 -0.14 -0.05 22 6 0.03 -0.06 -0.03 -0.08 -0.13 0.02 -0.06 -0.12 -0.05 23 6 0.04 0.01 -0.06 -0.03 -0.04 0.07 -0.00 0.02 -0.03 24 6 0.02 0.07 -0.06 0.06 0.11 0.11 0.03 0.12 -0.00 25 6 -0.02 0.06 -0.02 0.09 0.14 0.09 0.02 0.10 -0.00 26 6 -0.01 -0.05 0.02 -0.04 0.00 -0.05 0.01 -0.04 -0.01 27 6 0.06 0.03 0.10 -0.01 0.09 -0.04 0.00 -0.04 -0.03 28 6 0.16 0.08 0.13 -0.04 0.12 -0.04 -0.00 -0.01 -0.01 29 6 0.17 0.06 0.08 -0.10 0.05 -0.03 0.01 0.03 0.02 30 6 0.09 -0.02 -0.01 -0.12 -0.05 -0.04 0.03 0.03 0.04 31 6 0.00 -0.06 -0.03 -0.09 -0.06 -0.04 0.03 -0.00 0.02 32 1 0.04 -0.11 -0.23 -0.00 -0.08 0.07 -0.04 -0.02 0.01 33 1 -0.07 -0.02 -0.06 0.17 -0.11 -0.16 -0.15 0.06 0.18 34 1 -0.12 -0.05 0.06 0.06 0.07 -0.03 0.00 -0.12 -0.06 35 1 -0.08 0.05 0.07 0.01 -0.07 -0.01 0.01 -0.11 -0.09 36 1 -0.03 0.02 0.07 0.06 0.10 0.03 0.07 0.37 0.08 37 1 -0.02 -0.12 0.03 -0.09 -0.17 -0.02 -0.11 -0.26 -0.06 38 1 0.05 -0.11 -0.03 -0.15 -0.24 -0.01 -0.09 -0.21 -0.07 39 1 0.02 0.13 -0.08 0.09 0.18 0.14 0.07 0.22 0.01 40 1 -0.04 0.11 -0.02 0.16 0.25 0.12 0.05 0.18 0.01 41 1 0.06 0.05 0.15 0.03 0.15 -0.04 -0.01 -0.07 -0.05 42 1 0.24 0.10 0.10 -0.12 0.06 -0.03 0.01 0.06 0.03 43 1 0.10 -0.03 -0.05 -0.17 -0.10 -0.04 0.04 0.06 0.06 44 1 -0.03 0.01 -0.04 0.01 0.04 -0.11 -0.02 -0.13 0.06 45 1 -0.04 0.04 -0.00 -0.05 0.06 -0.06 0.02 -0.16 0.01 46 1 -0.18 -0.01 0.03 0.10 -0.03 0.06 0.05 -0.12 0.03 47 1 -0.18 0.05 0.07 0.10 -0.08 0.05 0.05 -0.11 -0.07 48 1 -0.18 0.02 0.05 0.08 -0.09 0.03 0.12 -0.13 -0.03 7 8 9 A A A Frequencies -- 60.9423 68.6912 77.6324 Red. masses -- 8.6230 5.2256 5.5450 Frc consts -- 0.0189 0.0145 0.0197 IR Inten -- 2.5847 0.1550 0.4993 Atom AN X Y Z X Y Z X Y Z 1 16 0.05 0.11 0.04 0.01 0.02 0.00 -0.05 -0.00 -0.08 2 9 -0.02 0.00 0.01 -0.06 -0.08 -0.06 0.01 -0.04 0.10 3 9 -0.02 0.03 -0.00 0.02 0.04 0.01 -0.03 0.02 0.01 4 8 0.02 0.06 0.03 0.01 0.05 0.01 0.09 0.07 0.08 5 7 0.03 0.06 -0.03 0.04 0.03 0.04 0.01 0.03 0.05 6 7 -0.03 0.18 0.08 0.11 -0.16 -0.11 0.03 0.02 0.01 7 7 0.09 -0.07 -0.15 0.02 0.10 0.14 0.04 -0.08 -0.10 8 7 -0.02 -0.12 -0.03 0.01 0.02 0.00 -0.04 0.02 0.04 9 7 0.11 0.34 0.15 0.02 0.08 0.04 0.10 0.01 -0.21 10 6 0.01 0.10 0.01 0.10 -0.11 -0.05 0.05 -0.04 -0.07 11 6 0.10 -0.09 -0.17 -0.01 0.18 0.19 0.01 -0.04 -0.02 12 6 0.02 0.06 -0.00 0.02 0.06 0.01 0.02 0.01 0.07 13 6 0.01 0.05 0.02 0.01 0.06 0.01 0.06 0.02 0.06 14 6 0.02 0.04 0.03 0.01 0.07 0.02 0.09 -0.05 -0.01 15 6 0.01 0.06 0.01 -0.02 0.08 -0.00 0.28 -0.10 0.05 16 6 0.02 0.01 0.02 0.02 0.04 0.01 -0.01 -0.00 -0.01 17 6 -0.00 -0.04 -0.01 -0.01 -0.03 -0.01 -0.10 0.03 -0.03 18 6 -0.03 -0.15 -0.04 -0.01 -0.02 -0.01 -0.09 0.04 0.02 19 6 0.04 0.12 0.07 0.00 0.03 0.02 0.02 0.02 -0.11 20 6 -0.07 -0.22 -0.05 -0.02 -0.05 -0.02 -0.09 0.04 0.02 21 6 -0.08 -0.21 -0.05 -0.02 -0.04 -0.01 -0.06 0.02 0.03 22 6 -0.06 -0.14 -0.02 -0.02 -0.03 -0.01 -0.03 0.02 -0.00 23 6 -0.03 -0.08 0.01 -0.01 -0.02 -0.00 -0.04 0.03 -0.05 24 6 -0.05 -0.17 -0.01 -0.02 -0.05 -0.01 -0.08 0.04 -0.06 25 6 -0.07 -0.24 -0.04 -0.02 -0.06 -0.01 -0.11 0.04 -0.02 26 6 -0.00 0.02 0.01 0.01 0.05 0.01 0.04 0.02 0.07 27 6 -0.00 0.03 0.01 0.04 0.09 0.03 0.04 0.04 0.05 28 6 -0.02 0.02 0.00 -0.01 -0.00 -0.01 -0.02 -0.00 0.03 29 6 -0.03 0.00 0.00 -0.09 -0.15 -0.08 -0.08 -0.07 0.03 30 6 -0.03 -0.01 0.00 -0.10 -0.17 -0.09 -0.06 -0.08 0.05 31 6 -0.02 0.01 0.01 -0.05 -0.06 -0.05 -0.00 -0.03 0.07 32 1 -0.03 0.16 0.07 0.15 -0.23 -0.14 0.07 -0.05 -0.12 33 1 0.16 -0.20 -0.28 -0.08 0.34 0.33 -0.00 -0.05 -0.01 34 1 -0.01 0.00 0.00 0.02 0.07 0.02 0.08 0.07 0.08 35 1 0.02 0.05 0.04 0.01 0.08 0.04 0.07 -0.12 -0.12 36 1 -0.01 -0.03 -0.01 -0.01 -0.06 -0.02 -0.14 0.04 -0.05 37 1 -0.09 -0.22 -0.06 -0.02 -0.03 -0.02 -0.05 0.02 0.05 38 1 -0.06 -0.09 -0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 39 1 -0.04 -0.14 0.01 -0.02 -0.06 -0.00 -0.09 0.04 -0.09 40 1 -0.07 -0.27 -0.04 -0.02 -0.08 -0.02 -0.14 0.05 -0.02 41 1 0.01 0.04 0.01 0.08 0.17 0.06 0.07 0.08 0.05 42 1 -0.04 -0.01 -0.00 -0.13 -0.23 -0.11 -0.12 -0.10 0.01 43 1 -0.04 -0.02 0.00 -0.16 -0.28 -0.14 -0.10 -0.12 0.05 44 1 0.01 0.06 -0.00 0.05 0.09 -0.03 0.00 -0.00 0.08 45 1 0.04 0.08 0.01 -0.04 0.06 0.01 0.04 0.00 0.07 46 1 0.02 0.06 -0.02 -0.01 0.08 -0.03 0.29 -0.03 0.20 47 1 0.02 0.05 0.02 -0.01 0.08 0.01 0.29 -0.14 -0.03 48 1 -0.01 0.07 0.01 -0.04 0.10 0.00 0.39 -0.15 0.04 10 11 12 A A A Frequencies -- 84.5678 107.1436 138.1024 Red. masses -- 6.3803 5.3784 6.0250 Frc consts -- 0.0269 0.0364 0.0677 IR Inten -- 0.1916 0.1643 3.9229 Atom AN X Y Z X Y Z X Y Z 1 16 -0.05 -0.01 -0.01 -0.02 -0.03 0.02 0.06 0.01 -0.05 2 9 0.00 -0.13 0.04 -0.02 0.00 -0.09 0.02 0.04 -0.02 3 9 0.01 0.12 -0.06 -0.02 -0.03 -0.08 0.01 0.01 -0.03 4 8 0.02 -0.17 -0.07 0.01 0.05 -0.04 0.01 0.01 -0.03 5 7 0.16 -0.07 -0.07 -0.01 0.01 -0.08 -0.05 0.01 0.04 6 7 0.12 0.10 0.05 -0.04 -0.07 -0.08 -0.04 0.01 0.02 7 7 0.01 0.18 0.10 0.02 0.06 0.09 -0.02 -0.05 -0.03 8 7 -0.03 0.05 0.04 0.03 0.09 0.10 0.04 -0.11 0.00 9 7 0.05 0.00 -0.10 0.15 0.07 -0.07 0.26 -0.08 -0.24 10 6 0.03 0.25 0.15 -0.01 -0.05 0.03 -0.03 -0.03 -0.02 11 6 0.10 -0.01 -0.03 0.02 0.09 0.02 -0.04 -0.02 0.00 12 6 0.17 -0.09 -0.03 -0.04 0.05 -0.12 -0.03 -0.01 0.01 13 6 0.06 -0.09 -0.03 -0.02 0.00 -0.06 0.01 0.01 -0.01 14 6 -0.00 0.02 0.03 0.02 -0.03 0.04 0.01 0.01 -0.02 15 6 -0.14 0.01 0.04 0.09 -0.13 0.17 -0.12 0.14 -0.18 16 6 -0.02 0.04 0.03 0.03 0.06 0.07 0.07 -0.08 -0.03 17 6 -0.07 -0.01 0.00 -0.04 -0.03 0.03 0.01 0.03 -0.02 18 6 -0.05 0.02 0.03 -0.02 0.03 0.08 0.00 -0.04 0.02 19 6 0.01 0.01 -0.05 0.03 -0.01 0.01 0.02 -0.02 0.06 20 6 -0.05 0.02 0.03 -0.04 -0.02 0.08 -0.04 -0.02 0.09 21 6 -0.03 0.01 0.03 -0.04 -0.05 0.08 -0.07 0.01 0.10 22 6 -0.02 0.01 0.01 -0.03 -0.07 0.06 -0.09 0.03 0.14 23 6 -0.03 0.01 -0.01 -0.04 -0.07 0.04 -0.08 0.02 0.18 24 6 -0.05 0.01 -0.02 -0.07 -0.08 0.03 -0.05 0.00 0.18 25 6 -0.06 0.02 0.00 -0.07 -0.05 0.06 -0.03 -0.02 0.14 26 6 0.03 -0.08 -0.03 -0.04 -0.04 -0.08 0.02 0.03 -0.01 27 6 0.03 -0.02 -0.05 -0.05 -0.06 -0.09 0.02 0.04 -0.02 28 6 -0.01 0.03 -0.04 0.00 0.02 -0.06 0.01 0.01 -0.03 29 6 -0.06 -0.01 -0.01 0.08 0.15 -0.01 -0.01 -0.02 -0.04 30 6 -0.06 -0.08 0.01 0.08 0.15 -0.02 -0.00 -0.01 -0.04 31 6 -0.01 -0.10 0.01 0.01 0.03 -0.07 0.02 0.02 -0.02 32 1 -0.03 0.40 0.25 -0.02 -0.10 0.06 -0.02 -0.04 -0.04 33 1 0.12 -0.12 -0.10 0.05 0.17 0.04 -0.04 -0.02 0.01 34 1 0.02 -0.15 -0.06 0.06 0.13 -0.00 0.02 -0.00 -0.03 35 1 0.04 0.08 0.04 -0.01 -0.09 -0.03 0.02 0.07 0.11 36 1 -0.08 -0.04 -0.01 -0.07 -0.09 0.01 -0.00 0.09 -0.01 37 1 -0.03 0.02 0.05 -0.02 -0.03 0.09 -0.08 0.01 0.07 38 1 0.00 0.01 0.02 -0.02 -0.07 0.06 -0.12 0.05 0.14 39 1 -0.06 0.01 -0.03 -0.08 -0.10 0.02 -0.04 -0.00 0.21 40 1 -0.08 0.02 0.00 -0.08 -0.05 0.05 0.01 -0.04 0.15 41 1 0.06 0.00 -0.07 -0.08 -0.12 -0.12 0.03 0.05 -0.01 42 1 -0.08 0.01 -0.00 0.14 0.23 0.02 -0.03 -0.05 -0.06 43 1 -0.09 -0.10 0.04 0.13 0.23 0.01 -0.01 -0.03 -0.05 44 1 0.16 -0.08 0.03 -0.00 0.07 -0.20 -0.04 -0.03 0.02 45 1 0.23 -0.09 -0.02 -0.11 0.10 -0.11 -0.03 -0.04 0.01 46 1 -0.20 -0.08 0.02 0.10 -0.08 0.27 -0.08 0.12 -0.41 47 1 -0.20 0.10 0.06 0.10 -0.13 0.20 -0.09 0.10 -0.12 48 1 -0.14 -0.00 0.03 0.12 -0.24 0.13 -0.31 0.29 -0.13 13 14 15 A A A Frequencies -- 150.4618 158.0853 176.5552 Red. masses -- 8.6582 7.5903 7.6094 Frc consts -- 0.1155 0.1118 0.1398 IR Inten -- 6.3707 0.9696 1.5320 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.06 0.00 -0.02 0.06 0.08 0.01 -0.05 -0.03 2 9 0.17 0.30 0.06 0.07 0.25 -0.02 -0.16 0.13 -0.07 3 9 0.11 0.18 0.03 0.08 0.12 0.05 0.03 -0.09 0.26 4 8 -0.01 -0.06 -0.09 -0.03 0.01 -0.04 -0.09 -0.02 -0.06 5 7 -0.06 -0.05 0.05 0.04 -0.02 -0.06 0.14 -0.09 -0.10 6 7 -0.05 -0.02 0.05 0.01 -0.01 -0.03 0.13 -0.00 -0.05 7 7 -0.09 -0.08 -0.03 0.03 0.04 0.03 0.05 0.11 0.05 8 7 0.05 0.19 0.06 -0.09 -0.17 -0.03 0.01 -0.04 -0.06 9 7 0.06 0.15 0.06 -0.04 -0.19 -0.05 0.09 0.06 -0.04 10 6 -0.07 -0.03 -0.00 0.01 0.02 0.02 0.07 0.11 0.04 11 6 -0.08 -0.10 0.00 0.05 0.02 -0.02 0.10 -0.01 -0.04 12 6 -0.02 -0.10 0.04 0.01 0.02 -0.04 0.07 0.00 0.01 13 6 -0.00 -0.03 -0.04 -0.04 0.01 -0.03 -0.09 0.01 0.01 14 6 -0.01 -0.01 -0.01 -0.02 -0.03 0.02 -0.04 -0.07 -0.05 15 6 -0.05 -0.07 0.07 0.10 -0.12 0.13 0.16 -0.04 -0.10 16 6 0.01 0.06 0.02 -0.04 -0.01 0.03 -0.02 -0.10 -0.06 17 6 0.04 0.08 0.04 -0.07 -0.16 -0.01 0.08 0.11 0.01 18 6 0.07 0.17 0.06 -0.09 -0.22 -0.04 0.06 0.07 -0.02 19 6 -0.01 -0.05 -0.00 0.04 0.06 0.04 -0.03 -0.04 0.02 20 6 0.04 0.09 0.03 -0.05 -0.14 -0.02 0.05 0.07 -0.00 21 6 0.02 0.00 0.01 -0.01 -0.03 0.01 -0.01 0.03 -0.02 22 6 -0.03 -0.13 -0.02 0.06 0.13 0.05 -0.07 -0.04 -0.00 23 6 -0.05 -0.16 -0.03 0.08 0.18 0.07 -0.07 -0.08 0.03 24 6 -0.04 -0.12 -0.03 0.06 0.12 0.06 -0.02 -0.06 0.04 25 6 0.01 0.01 0.01 -0.01 -0.04 0.02 0.04 0.02 0.03 26 6 0.01 0.01 -0.03 -0.05 0.00 -0.04 -0.16 0.05 0.03 27 6 0.02 0.02 -0.04 -0.05 -0.01 -0.04 -0.15 0.00 0.10 28 6 0.01 0.00 -0.05 -0.01 -0.00 -0.03 -0.05 -0.03 0.11 29 6 -0.09 -0.18 -0.13 -0.05 -0.09 -0.10 0.00 -0.03 0.03 30 6 -0.06 -0.14 -0.11 -0.04 -0.06 -0.10 -0.04 0.02 -0.03 31 6 0.03 0.04 -0.03 -0.01 0.05 -0.06 -0.13 0.06 -0.01 32 1 -0.06 0.01 -0.01 -0.01 0.03 0.06 0.04 0.19 0.09 33 1 -0.10 -0.13 -0.00 0.06 0.02 -0.04 0.10 -0.05 -0.07 34 1 0.04 -0.01 -0.06 -0.03 -0.03 -0.06 -0.08 -0.05 -0.07 35 1 -0.00 -0.00 -0.04 -0.04 -0.08 -0.06 -0.09 -0.14 -0.07 36 1 0.04 0.03 0.03 -0.06 -0.16 -0.00 0.11 0.18 0.04 37 1 0.04 0.04 0.03 -0.03 -0.07 -0.00 -0.01 0.06 -0.04 38 1 -0.04 -0.17 -0.03 0.08 0.19 0.06 -0.11 -0.06 -0.01 39 1 -0.06 -0.16 -0.04 0.08 0.17 0.07 -0.02 -0.09 0.07 40 1 0.02 0.05 0.01 -0.02 -0.09 0.01 0.08 0.03 0.04 41 1 0.05 0.07 -0.02 -0.04 0.01 -0.01 -0.18 -0.00 0.15 42 1 -0.14 -0.27 -0.16 -0.05 -0.14 -0.11 0.06 -0.05 0.03 43 1 -0.09 -0.18 -0.13 -0.04 -0.07 -0.12 0.00 0.03 -0.10 44 1 -0.06 -0.12 0.11 0.03 0.04 -0.03 0.10 0.08 0.06 45 1 0.03 -0.17 0.01 0.02 0.02 -0.04 0.12 0.03 0.02 46 1 -0.10 -0.12 0.15 0.07 -0.10 0.33 0.20 0.05 -0.05 47 1 -0.10 0.00 0.07 0.07 -0.09 0.08 0.21 -0.14 -0.19 48 1 0.02 -0.14 0.05 0.26 -0.23 0.10 0.21 -0.00 -0.08 16 17 18 A A A Frequencies -- 191.2593 205.5410 221.8420 Red. masses -- 4.8519 4.2313 1.4987 Frc consts -- 0.1046 0.1053 0.0435 IR Inten -- 1.6923 4.6012 0.0814 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.02 -0.02 -0.04 -0.02 -0.03 -0.04 -0.02 0.03 2 9 0.11 0.03 0.17 -0.02 0.04 -0.08 0.02 -0.01 -0.00 3 9 0.03 0.11 0.03 0.00 0.00 -0.03 -0.01 0.00 -0.05 4 8 -0.01 0.04 0.12 0.01 0.01 -0.02 -0.02 -0.01 0.02 5 7 -0.01 0.04 -0.16 0.02 -0.02 0.02 -0.00 0.02 -0.02 6 7 -0.09 -0.04 -0.11 0.04 0.01 0.01 -0.01 0.01 -0.01 7 7 0.08 0.06 0.07 -0.00 0.00 -0.01 0.02 0.01 0.00 8 7 -0.01 -0.05 -0.01 -0.05 -0.08 0.09 -0.05 -0.04 -0.02 9 7 -0.01 0.02 0.02 -0.06 -0.02 0.15 0.02 0.00 0.02 10 6 -0.03 -0.04 0.03 0.02 0.02 -0.00 0.00 -0.00 0.00 11 6 0.08 0.11 -0.07 0.00 -0.02 0.01 0.02 0.03 -0.01 12 6 -0.06 0.11 -0.15 0.02 -0.02 0.02 -0.01 0.03 -0.02 13 6 -0.02 -0.02 0.01 0.00 0.01 -0.00 -0.01 0.00 0.01 14 6 -0.01 -0.04 -0.01 0.02 -0.04 0.00 -0.02 -0.01 -0.02 15 6 -0.02 0.03 -0.10 0.05 0.06 -0.13 0.02 0.02 -0.05 16 6 -0.00 -0.07 -0.02 -0.01 -0.10 0.01 -0.05 -0.04 -0.02 17 6 0.01 0.06 0.01 -0.08 0.09 0.06 0.01 0.04 0.03 18 6 0.00 0.02 0.01 -0.09 0.01 0.11 -0.01 0.01 0.01 19 6 0.00 -0.01 -0.01 0.11 -0.03 -0.04 0.01 -0.03 0.01 20 6 0.00 0.02 0.01 -0.08 0.00 0.12 0.01 0.02 0.01 21 6 0.01 0.01 0.01 0.04 -0.05 0.14 0.02 0.01 0.02 22 6 0.01 -0.02 -0.01 0.14 -0.06 0.04 0.01 -0.02 0.01 23 6 -0.00 -0.02 -0.02 0.12 -0.03 -0.06 0.01 -0.03 0.01 24 6 -0.01 -0.01 -0.02 -0.00 0.02 -0.08 0.00 -0.01 0.01 25 6 -0.01 0.02 -0.00 -0.10 0.03 0.03 0.01 0.01 0.02 26 6 0.00 -0.12 -0.00 -0.01 0.03 -0.02 0.03 0.01 0.00 27 6 -0.03 -0.15 -0.02 -0.00 0.04 -0.02 0.04 0.03 0.00 28 6 -0.02 -0.05 0.02 0.00 0.02 -0.03 0.01 0.01 -0.01 29 6 -0.04 -0.05 0.05 0.01 0.01 -0.05 -0.00 -0.00 -0.01 30 6 -0.03 -0.05 0.07 0.01 0.02 -0.05 0.01 -0.00 -0.00 31 6 0.02 -0.06 0.07 0.00 0.03 -0.05 0.02 0.00 0.00 32 1 -0.06 -0.10 0.11 0.02 0.04 -0.01 -0.00 -0.02 0.01 33 1 0.15 0.19 -0.09 -0.01 -0.04 0.01 0.03 0.04 -0.02 34 1 -0.05 0.07 0.13 0.05 0.03 -0.01 -0.05 -0.03 0.01 35 1 -0.02 -0.03 0.03 0.00 -0.04 0.05 -0.01 -0.00 -0.03 36 1 0.02 0.11 0.02 -0.11 0.18 0.06 0.03 0.07 0.05 37 1 0.01 0.00 0.02 0.06 -0.11 0.24 0.02 0.01 0.02 38 1 0.01 -0.03 -0.01 0.23 -0.10 0.06 0.00 -0.02 0.01 39 1 -0.01 -0.01 -0.03 -0.03 0.05 -0.19 0.00 -0.02 0.01 40 1 -0.01 0.03 -0.00 -0.19 0.06 0.01 0.02 0.01 0.02 41 1 -0.03 -0.17 -0.03 0.00 0.05 -0.02 0.04 0.04 0.00 42 1 -0.04 0.00 0.07 0.01 -0.00 -0.06 -0.02 -0.02 -0.02 43 1 -0.02 -0.01 0.11 0.01 0.01 -0.06 -0.01 -0.02 0.00 44 1 -0.01 0.12 -0.28 0.02 -0.01 0.05 -0.00 0.03 -0.04 45 1 -0.14 0.24 -0.11 0.04 -0.04 0.02 -0.02 0.05 -0.01 46 1 0.14 0.17 -0.36 0.22 0.22 -0.40 -0.25 -0.26 0.31 47 1 0.14 -0.15 0.06 0.22 -0.14 -0.02 -0.25 0.29 -0.47 48 1 -0.32 0.11 -0.08 -0.24 0.20 -0.09 0.58 0.06 -0.04 19 20 21 A A A Frequencies -- 230.5237 255.5620 277.2315 Red. masses -- 3.2981 5.4596 6.6494 Frc consts -- 0.1033 0.2101 0.3011 IR Inten -- 1.4858 0.0400 0.6105 Atom AN X Y Z X Y Z X Y Z 1 16 -0.08 -0.04 0.13 0.00 0.02 -0.04 -0.09 0.08 -0.07 2 9 0.04 -0.03 -0.02 0.02 0.00 0.06 0.01 -0.06 0.05 3 9 -0.02 0.02 -0.11 -0.07 -0.13 -0.02 0.02 0.03 0.02 4 8 -0.05 -0.01 0.04 -0.08 -0.08 -0.02 -0.10 -0.07 -0.00 5 7 0.02 -0.01 0.02 -0.01 -0.06 -0.18 0.00 -0.05 0.01 6 7 0.04 0.01 0.01 -0.08 -0.07 -0.10 0.01 -0.03 0.01 7 7 -0.00 0.01 -0.01 -0.00 0.03 0.05 -0.05 -0.01 0.00 8 7 -0.08 -0.02 -0.05 0.01 0.04 0.01 -0.03 0.27 -0.01 9 7 0.04 0.03 -0.04 0.02 -0.03 0.03 0.10 -0.15 0.08 10 6 0.02 0.02 -0.01 -0.07 -0.01 0.05 -0.02 0.00 0.00 11 6 0.00 -0.01 0.01 0.03 -0.01 -0.10 -0.03 -0.05 0.01 12 6 0.01 0.00 0.03 -0.03 -0.01 -0.07 -0.00 -0.02 0.00 13 6 -0.03 0.01 0.01 -0.03 -0.02 -0.02 -0.04 0.02 -0.02 14 6 -0.06 -0.00 -0.01 -0.03 -0.02 -0.03 -0.05 0.09 -0.07 15 6 0.11 0.00 -0.03 -0.03 -0.08 0.05 0.17 0.11 -0.10 16 6 -0.11 -0.02 -0.00 0.01 0.04 -0.01 -0.07 0.17 -0.04 17 6 0.04 -0.01 0.07 -0.02 -0.00 -0.03 -0.05 0.02 -0.08 18 6 0.02 -0.00 -0.02 -0.01 0.01 -0.00 -0.01 0.10 -0.04 19 6 -0.05 -0.02 0.02 0.04 -0.00 0.03 0.14 0.02 0.15 20 6 0.05 0.03 -0.04 -0.01 -0.02 0.01 0.00 -0.06 -0.05 21 6 0.01 0.04 -0.05 0.01 -0.03 0.01 0.03 -0.12 -0.04 22 6 -0.06 0.01 -0.02 0.03 -0.01 0.02 0.06 -0.01 0.03 23 6 -0.06 -0.03 0.02 0.04 0.01 0.02 0.13 0.04 0.13 24 6 0.00 -0.02 0.04 0.01 -0.01 0.01 0.05 -0.05 0.09 25 6 0.06 0.01 -0.00 -0.01 -0.03 0.01 0.02 -0.14 0.03 26 6 0.05 0.01 -0.01 0.08 0.13 0.06 -0.01 -0.03 -0.02 27 6 0.06 0.04 -0.02 0.18 0.31 0.15 -0.04 -0.11 -0.03 28 6 0.03 0.02 -0.04 0.06 0.11 0.07 -0.02 -0.04 -0.00 29 6 0.01 0.01 -0.03 -0.03 -0.05 0.01 0.00 0.00 0.03 30 6 0.02 0.00 -0.02 -0.00 0.01 0.03 -0.01 -0.01 0.02 31 6 0.05 -0.00 -0.02 0.04 0.08 0.05 -0.01 -0.03 0.00 32 1 0.03 0.04 -0.02 -0.12 -0.00 0.14 -0.02 0.03 0.00 33 1 -0.01 -0.03 0.02 0.10 0.00 -0.16 -0.05 -0.08 0.01 34 1 -0.11 -0.05 0.02 -0.08 -0.05 -0.01 -0.14 -0.04 0.01 35 1 -0.07 -0.04 -0.07 -0.05 -0.05 -0.04 -0.05 0.05 -0.14 36 1 0.11 -0.00 0.11 -0.04 -0.02 -0.05 -0.09 -0.08 -0.12 37 1 0.00 0.07 -0.09 0.01 -0.05 0.03 0.01 -0.18 -0.03 38 1 -0.11 0.01 -0.03 0.03 0.00 0.02 -0.00 0.03 0.02 39 1 0.02 -0.04 0.08 0.01 -0.00 -0.00 0.05 -0.05 0.08 40 1 0.11 0.01 0.01 -0.01 -0.04 0.01 0.08 -0.21 0.03 41 1 0.07 0.05 -0.02 0.23 0.40 0.19 -0.06 -0.14 -0.03 42 1 -0.01 -0.02 -0.04 -0.13 -0.23 -0.07 0.04 0.06 0.05 43 1 0.00 -0.02 -0.01 -0.06 -0.09 -0.02 0.01 0.02 0.02 44 1 0.02 0.03 0.05 -0.03 -0.02 -0.09 0.01 0.01 0.03 45 1 0.01 -0.02 0.02 0.01 0.07 -0.04 -0.00 -0.05 -0.01 46 1 0.39 0.34 -0.27 0.07 0.04 -0.05 0.23 0.22 -0.04 47 1 0.39 -0.34 0.20 0.07 -0.17 0.24 0.22 -0.01 -0.26 48 1 -0.29 0.02 -0.03 -0.25 -0.16 0.02 0.27 0.19 -0.08 22 23 24 A A A Frequencies -- 283.2686 290.5623 301.0723 Red. masses -- 6.9777 4.6221 6.9132 Frc consts -- 0.3299 0.2299 0.3692 IR Inten -- 0.7315 0.6143 4.7621 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 -0.12 0.11 -0.04 -0.07 -0.10 0.00 0.01 -0.06 2 9 0.00 0.01 -0.01 0.00 0.00 -0.02 -0.01 0.04 -0.07 3 9 -0.00 -0.01 -0.00 -0.01 0.01 -0.03 -0.04 0.06 -0.09 4 8 0.05 0.02 -0.02 -0.05 -0.01 0.04 0.06 0.27 0.30 5 7 0.00 -0.06 -0.05 0.00 0.12 0.10 0.12 -0.27 -0.05 6 7 -0.02 -0.04 -0.03 0.04 0.10 0.06 0.14 -0.13 -0.03 7 7 -0.03 0.00 0.02 0.08 0.00 -0.04 -0.14 0.03 0.03 8 7 0.09 0.11 0.09 -0.03 -0.04 -0.06 -0.00 -0.00 -0.02 9 7 -0.15 -0.07 -0.12 0.02 -0.08 0.02 0.02 -0.01 0.01 10 6 -0.03 -0.00 0.02 0.08 0.01 -0.03 -0.02 0.08 0.02 11 6 -0.01 -0.04 -0.03 0.03 0.09 0.06 -0.04 -0.22 -0.02 12 6 -0.00 -0.03 -0.02 0.00 0.05 0.03 -0.05 0.03 0.01 13 6 0.01 -0.01 0.01 -0.02 0.01 0.01 -0.05 0.04 0.05 14 6 0.03 -0.02 0.03 -0.04 -0.04 -0.03 -0.01 -0.00 0.00 15 6 0.05 0.07 -0.09 -0.14 -0.16 0.12 -0.11 -0.03 0.05 16 6 0.04 -0.03 0.05 -0.04 -0.06 -0.06 -0.00 -0.00 -0.02 17 6 0.13 0.15 0.16 0.05 0.24 0.02 -0.00 0.04 -0.03 18 6 0.09 0.11 0.07 0.02 0.08 -0.01 0.00 0.01 -0.02 19 6 -0.02 0.24 -0.04 0.06 0.05 0.06 0.01 -0.01 0.02 20 6 -0.03 -0.11 -0.02 -0.00 -0.03 -0.03 0.01 -0.00 -0.02 21 6 -0.13 -0.17 -0.06 -0.01 -0.09 -0.04 0.01 -0.01 -0.02 22 6 -0.07 0.04 -0.02 0.01 -0.00 -0.00 0.01 -0.00 -0.00 23 6 0.00 0.25 -0.02 0.06 0.06 0.06 0.01 -0.00 0.02 24 6 -0.03 0.02 -0.05 0.02 -0.02 0.03 0.01 -0.01 0.01 25 6 -0.09 -0.17 -0.09 -0.00 -0.09 -0.00 0.02 -0.01 0.00 26 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 27 6 0.01 0.03 0.01 0.01 0.00 -0.00 0.02 -0.01 0.01 28 6 0.01 0.01 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 29 6 -0.00 -0.00 -0.01 0.00 0.00 -0.01 0.01 0.01 -0.00 30 6 0.00 0.00 -0.00 0.00 0.00 -0.01 0.02 -0.00 -0.01 31 6 0.00 0.01 0.00 0.01 0.00 -0.01 0.01 -0.01 -0.02 32 1 -0.05 0.02 0.05 0.11 -0.04 -0.09 -0.04 0.26 0.05 33 1 0.00 -0.05 -0.05 0.02 0.12 0.09 -0.11 -0.35 -0.02 34 1 0.13 0.10 0.02 -0.12 -0.07 0.01 -0.06 0.23 0.27 35 1 0.03 -0.01 0.06 -0.05 -0.05 -0.04 0.00 0.02 0.01 36 1 0.17 0.15 0.18 0.08 0.37 0.05 -0.01 0.06 -0.03 37 1 -0.19 -0.27 -0.12 -0.04 -0.16 -0.05 0.01 -0.01 -0.02 38 1 -0.04 0.02 -0.02 -0.02 0.00 -0.01 -0.01 0.01 -0.01 39 1 -0.03 0.01 -0.01 0.01 -0.03 0.03 0.01 -0.01 0.02 40 1 -0.17 -0.25 -0.12 0.01 -0.14 -0.01 0.03 -0.02 0.00 41 1 0.02 0.04 0.01 0.01 -0.00 0.00 0.02 0.01 0.03 42 1 -0.01 -0.02 -0.02 0.01 -0.00 -0.01 0.03 0.01 -0.00 43 1 0.00 -0.01 -0.00 0.00 -0.00 -0.01 0.02 0.01 0.00 44 1 0.00 -0.03 -0.03 0.00 0.05 0.03 0.12 0.23 -0.05 45 1 0.00 -0.00 -0.01 -0.01 0.04 0.03 -0.18 0.07 0.02 46 1 0.01 0.01 -0.09 -0.12 -0.14 0.11 -0.18 -0.13 0.10 47 1 0.00 0.09 -0.27 -0.11 -0.13 0.37 -0.18 0.08 0.07 48 1 0.17 0.22 -0.04 -0.30 -0.37 0.06 -0.06 -0.10 0.03 25 26 27 A A A Frequencies -- 317.8713 338.4880 385.6121 Red. masses -- 6.8105 9.1859 4.4449 Frc consts -- 0.4054 0.6201 0.3894 IR Inten -- 3.7430 5.4412 3.0607 Atom AN X Y Z X Y Z X Y Z 1 16 -0.16 0.00 0.06 0.06 -0.03 0.00 -0.01 -0.06 -0.07 2 9 0.00 -0.04 0.09 0.20 -0.24 0.30 -0.02 -0.07 -0.02 3 9 0.05 -0.09 0.13 0.09 -0.09 0.09 0.03 0.06 -0.00 4 8 0.32 0.24 -0.18 -0.20 0.19 -0.18 -0.01 -0.01 -0.05 5 7 -0.01 -0.01 -0.04 0.06 -0.07 0.06 -0.03 -0.03 -0.09 6 7 -0.03 -0.03 -0.03 0.10 -0.00 0.05 -0.08 -0.06 -0.07 7 7 0.00 0.00 0.02 -0.04 0.00 -0.02 -0.03 -0.00 0.04 8 7 -0.11 0.00 -0.05 0.03 -0.06 -0.01 -0.03 -0.14 -0.04 9 7 0.06 -0.03 0.03 -0.03 0.02 -0.00 0.01 0.01 0.00 10 6 -0.02 -0.02 0.01 0.03 0.05 -0.01 -0.07 -0.03 0.03 11 6 0.01 0.00 -0.03 -0.02 -0.08 0.04 -0.01 -0.02 -0.07 12 6 0.03 -0.06 -0.02 -0.06 0.09 0.01 0.04 -0.05 0.09 13 6 0.11 -0.01 -0.05 -0.20 0.16 -0.11 0.02 0.06 0.04 14 6 0.07 -0.03 -0.04 -0.12 0.03 -0.02 0.01 0.17 0.10 15 6 -0.11 -0.04 -0.03 -0.00 -0.02 0.04 0.07 0.17 0.19 16 6 -0.11 0.01 -0.03 0.03 -0.03 -0.00 0.02 0.02 0.03 17 6 -0.03 0.05 0.03 0.03 0.00 0.01 0.03 0.15 0.03 18 6 -0.04 0.02 -0.03 0.01 -0.02 0.00 -0.02 -0.03 -0.01 19 6 0.02 -0.03 0.07 0.01 0.00 -0.05 -0.02 -0.03 0.01 20 6 0.02 0.00 -0.06 -0.04 0.00 0.06 0.00 -0.02 -0.02 21 6 0.03 -0.00 -0.05 -0.02 -0.00 0.07 0.01 0.01 -0.02 22 6 0.01 0.00 -0.01 0.01 -0.01 0.03 0.01 0.02 -0.01 23 6 0.02 -0.02 0.05 -0.00 0.00 -0.03 -0.01 -0.02 0.00 24 6 0.02 -0.02 0.05 -0.03 0.02 -0.03 0.01 -0.00 0.00 25 6 0.05 -0.02 0.00 -0.06 0.02 0.02 0.03 0.02 -0.00 26 6 -0.01 0.02 -0.02 -0.02 0.06 -0.12 0.03 0.06 0.03 27 6 -0.02 0.04 -0.02 -0.01 0.03 -0.05 -0.03 -0.06 -0.02 28 6 -0.01 0.02 -0.00 0.02 0.01 -0.05 -0.03 -0.08 -0.03 29 6 -0.01 0.02 -0.01 0.01 0.02 -0.07 -0.03 -0.07 -0.03 30 6 -0.02 0.01 0.01 -0.04 0.06 -0.10 0.05 0.06 0.02 31 6 -0.03 0.00 0.01 0.00 0.02 -0.10 0.06 0.08 0.03 32 1 -0.03 -0.03 0.04 0.05 0.12 -0.04 -0.10 -0.04 0.09 33 1 0.03 0.01 -0.04 -0.08 -0.14 0.06 0.04 -0.01 -0.11 34 1 0.51 0.24 -0.16 -0.06 0.23 -0.15 0.02 -0.06 -0.07 35 1 0.17 0.07 -0.10 -0.25 -0.12 0.06 0.02 0.19 0.14 36 1 0.02 0.08 0.07 0.04 0.02 0.02 0.04 0.28 0.06 37 1 0.03 -0.00 -0.06 -0.02 -0.02 0.09 0.00 -0.00 -0.03 38 1 -0.05 0.03 -0.02 0.06 -0.03 0.04 0.00 0.05 -0.00 39 1 0.03 -0.03 0.05 -0.04 0.03 -0.05 0.02 0.00 0.01 40 1 0.10 -0.04 0.01 -0.10 0.05 0.01 0.05 0.04 0.01 41 1 0.01 0.06 -0.04 -0.01 0.04 -0.05 -0.04 -0.08 -0.03 42 1 -0.04 0.03 -0.00 0.02 0.03 -0.07 -0.03 -0.10 -0.04 43 1 -0.02 0.01 0.01 -0.00 0.07 -0.14 0.05 0.07 0.02 44 1 -0.03 -0.12 0.05 0.04 0.27 0.15 -0.07 -0.13 0.31 45 1 0.12 -0.11 -0.03 -0.08 -0.05 -0.03 0.31 -0.15 0.08 46 1 -0.13 -0.11 -0.15 -0.01 0.01 0.18 0.11 0.25 0.27 47 1 -0.13 0.02 0.09 -0.01 -0.02 -0.03 0.11 0.11 0.21 48 1 -0.24 -0.05 -0.04 0.12 -0.08 0.02 0.09 0.08 0.17 28 29 30 A A A Frequencies -- 392.3313 404.0143 407.1034 Red. masses -- 6.1562 2.2932 3.0058 Frc consts -- 0.5583 0.2205 0.2935 IR Inten -- 2.6673 4.4835 0.0718 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.03 0.04 0.02 0.02 0.01 0.00 0.00 0.01 2 9 -0.07 -0.13 -0.05 0.01 0.00 -0.00 -0.00 0.00 -0.00 3 9 0.06 0.10 0.05 -0.01 0.02 -0.07 -0.00 0.01 -0.01 4 8 -0.00 0.02 0.04 -0.03 0.09 0.01 -0.00 0.01 -0.00 5 7 0.01 0.01 0.00 -0.02 0.03 -0.06 -0.00 0.00 -0.00 6 7 0.02 0.02 0.00 -0.05 0.01 -0.05 -0.00 0.00 -0.00 7 7 0.02 0.01 -0.01 0.05 0.01 0.03 0.01 0.00 0.00 8 7 0.02 0.08 0.01 0.02 0.04 -0.00 0.00 0.01 0.00 9 7 -0.01 -0.01 -0.00 -0.01 -0.01 0.00 -0.00 0.01 -0.00 10 6 0.02 0.01 -0.01 -0.00 -0.02 0.02 0.00 -0.00 0.00 11 6 0.02 0.02 0.00 0.04 0.05 -0.04 0.01 0.01 -0.00 12 6 -0.01 -0.00 0.02 0.04 -0.08 0.16 0.00 -0.01 0.02 13 6 -0.01 -0.01 -0.00 -0.06 0.03 0.01 -0.01 0.00 -0.00 14 6 -0.01 -0.10 -0.07 -0.04 -0.04 -0.03 -0.01 -0.01 -0.01 15 6 -0.06 -0.12 -0.10 -0.03 -0.05 -0.04 -0.01 -0.02 -0.02 16 6 -0.01 -0.01 -0.02 -0.01 -0.01 -0.02 -0.00 0.00 -0.00 17 6 -0.01 -0.09 -0.02 -0.00 -0.05 -0.02 -0.00 -0.02 -0.01 18 6 0.02 0.02 0.00 0.01 0.02 -0.00 0.00 -0.00 -0.00 19 6 0.01 0.02 -0.01 0.01 0.01 -0.00 -0.00 -0.01 -0.01 20 6 -0.00 0.01 0.02 -0.01 0.01 0.01 0.00 0.00 0.00 21 6 -0.01 -0.00 0.02 -0.00 0.01 0.02 -0.08 -0.19 -0.04 22 6 -0.00 -0.02 0.01 -0.01 -0.03 0.00 0.08 0.19 0.04 23 6 0.01 0.01 -0.00 0.01 0.01 0.00 -0.00 0.00 -0.00 24 6 -0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.08 -0.19 -0.04 25 6 -0.02 -0.01 0.00 -0.02 -0.02 0.00 0.08 0.20 0.04 26 6 0.05 0.10 0.03 -0.02 0.02 0.01 -0.00 0.00 0.00 27 6 -0.02 -0.03 -0.02 -0.00 -0.04 0.02 0.00 -0.01 0.01 28 6 -0.10 -0.17 -0.08 0.04 -0.01 0.03 0.01 -0.01 0.01 29 6 -0.14 -0.24 -0.11 0.06 0.01 0.04 0.01 -0.01 0.01 30 6 0.13 0.24 0.09 -0.01 -0.05 -0.03 0.00 -0.00 -0.00 31 6 0.14 0.25 0.10 -0.02 -0.02 -0.02 -0.00 -0.00 0.00 32 1 0.02 0.00 -0.01 -0.02 -0.07 0.05 0.00 -0.01 0.00 33 1 0.03 0.03 0.00 0.10 0.10 -0.07 0.01 0.01 -0.00 34 1 -0.05 -0.01 0.02 0.01 0.10 0.02 0.00 0.01 -0.00 35 1 -0.02 -0.13 -0.10 -0.06 -0.07 -0.03 -0.01 -0.02 -0.01 36 1 -0.01 -0.17 -0.03 -0.00 -0.10 -0.03 0.01 0.01 0.00 37 1 -0.00 -0.00 0.03 0.01 0.03 0.03 -0.18 -0.42 -0.08 38 1 0.00 -0.04 0.00 -0.01 -0.07 -0.00 0.17 0.39 0.09 39 1 -0.01 0.00 -0.01 -0.00 0.03 -0.01 -0.18 -0.41 -0.09 40 1 -0.04 -0.03 -0.00 -0.05 -0.05 -0.01 0.16 0.40 0.09 41 1 -0.01 -0.01 -0.01 -0.04 -0.07 0.05 -0.00 -0.01 0.02 42 1 -0.23 -0.41 -0.18 0.11 0.04 0.05 0.02 -0.01 0.01 43 1 0.17 0.31 0.12 0.00 -0.06 -0.08 0.01 -0.01 -0.01 44 1 -0.01 0.01 0.03 -0.14 -0.15 0.60 -0.02 -0.01 0.07 45 1 0.01 0.01 0.02 0.51 -0.29 0.12 0.05 -0.03 0.01 46 1 -0.08 -0.18 -0.14 -0.04 -0.07 -0.03 -0.01 -0.02 -0.02 47 1 -0.09 -0.08 -0.07 -0.04 -0.04 -0.05 -0.01 -0.01 -0.02 48 1 -0.09 -0.11 -0.09 -0.01 -0.05 -0.04 -0.01 -0.01 -0.01 31 32 33 A A A Frequencies -- 412.7005 443.1513 464.0433 Red. masses -- 6.0242 5.0576 9.0753 Frc consts -- 0.6045 0.5852 1.1514 IR Inten -- 6.7592 6.0495 4.6098 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.01 -0.01 -0.01 0.03 -0.07 0.00 -0.03 0.02 2 9 0.10 -0.05 -0.01 0.03 -0.01 0.01 -0.26 0.06 0.20 3 9 0.03 -0.11 0.20 -0.01 0.02 -0.03 0.30 -0.11 -0.16 4 8 0.00 -0.07 0.28 -0.05 0.01 -0.04 -0.01 -0.02 0.13 5 7 -0.02 0.02 -0.04 0.00 0.01 0.01 -0.00 0.00 0.00 6 7 -0.04 -0.00 -0.03 0.01 0.02 0.01 -0.00 0.00 0.00 7 7 0.02 0.00 0.02 0.02 0.01 -0.00 -0.00 -0.00 -0.00 8 7 -0.01 0.02 0.04 -0.01 0.03 0.23 0.01 0.07 0.01 9 7 -0.00 0.00 -0.01 0.02 0.04 -0.05 0.02 0.07 0.01 10 6 -0.01 -0.02 0.01 0.02 0.01 -0.00 -0.00 -0.01 -0.00 11 6 0.02 0.03 -0.02 0.01 0.01 0.01 -0.00 0.00 0.00 12 6 0.04 -0.07 0.07 -0.01 0.00 0.02 0.01 -0.02 -0.01 13 6 0.05 -0.04 0.04 -0.07 -0.01 0.01 0.03 -0.00 -0.04 14 6 0.03 -0.02 0.01 0.01 -0.11 0.09 0.02 0.01 -0.05 15 6 -0.01 -0.01 -0.01 -0.01 -0.02 -0.05 -0.01 -0.03 -0.03 16 6 0.00 -0.00 0.01 0.06 -0.07 0.10 0.01 0.06 -0.01 17 6 -0.02 -0.01 0.01 -0.15 0.06 0.09 0.04 0.08 0.03 18 6 -0.01 0.01 0.03 -0.11 -0.02 0.15 -0.00 -0.03 -0.01 19 6 -0.02 0.01 0.01 -0.14 -0.06 0.06 -0.06 -0.16 -0.05 20 6 0.02 -0.00 -0.01 0.08 -0.12 -0.11 -0.08 -0.17 -0.02 21 6 0.01 -0.01 -0.02 0.07 0.01 -0.14 -0.01 -0.02 0.02 22 6 -0.00 0.01 -0.01 -0.01 0.08 -0.05 0.04 0.10 0.03 23 6 -0.01 0.00 0.00 -0.04 -0.03 -0.00 -0.02 -0.05 -0.01 24 6 0.01 -0.02 -0.00 0.11 0.02 0.03 0.04 0.11 0.02 25 6 0.03 0.00 -0.01 0.15 -0.04 -0.09 -0.02 -0.02 0.00 26 6 0.03 -0.00 -0.02 -0.05 -0.03 -0.02 -0.04 0.09 -0.05 27 6 -0.10 0.10 -0.15 0.02 0.03 0.04 -0.05 0.05 -0.16 28 6 -0.12 0.14 -0.14 0.01 -0.02 0.01 0.20 -0.01 -0.20 29 6 -0.08 0.17 -0.22 0.01 -0.04 -0.02 0.05 -0.00 0.01 30 6 -0.06 0.04 -0.09 0.03 0.05 -0.02 -0.01 -0.07 0.07 31 6 0.04 -0.01 -0.08 -0.01 -0.01 -0.03 -0.19 0.09 0.14 32 1 -0.02 -0.06 0.03 0.02 0.00 -0.01 -0.00 -0.01 -0.00 33 1 0.05 0.07 -0.04 0.01 0.02 0.01 -0.00 0.01 0.01 34 1 -0.29 -0.18 0.20 0.19 0.31 0.11 -0.27 -0.18 0.03 35 1 0.05 0.01 -0.00 -0.05 -0.15 0.15 0.02 -0.00 -0.07 36 1 -0.05 -0.02 -0.01 -0.30 0.09 0.01 0.05 0.06 0.04 37 1 -0.01 -0.02 -0.05 0.07 0.12 -0.23 0.04 0.10 0.05 38 1 -0.01 0.03 -0.01 -0.04 0.19 -0.05 0.12 0.24 0.07 39 1 0.01 -0.04 0.02 0.17 0.06 0.15 0.10 0.26 0.05 40 1 0.05 0.00 -0.01 0.25 -0.01 -0.06 0.02 0.09 0.03 41 1 -0.02 0.09 -0.29 0.04 0.09 0.07 -0.17 -0.02 -0.03 42 1 -0.14 0.23 -0.20 0.03 -0.07 -0.03 -0.18 0.11 0.02 43 1 -0.14 0.01 0.03 0.08 0.11 -0.02 0.03 -0.12 -0.12 44 1 -0.06 -0.15 0.26 -0.02 0.02 0.08 -0.01 -0.03 0.05 45 1 0.28 -0.16 0.05 0.03 -0.01 0.02 0.06 -0.08 -0.03 46 1 -0.02 -0.04 -0.04 -0.03 -0.08 -0.14 -0.02 -0.05 -0.04 47 1 -0.03 0.02 -0.01 -0.04 -0.00 -0.17 -0.02 -0.00 -0.00 48 1 -0.02 0.02 -0.01 0.02 0.15 0.00 -0.02 -0.05 -0.04 34 35 36 A A A Frequencies -- 465.9833 475.4723 522.5781 Red. masses -- 6.1355 3.2235 1.5116 Frc consts -- 0.7850 0.4294 0.2432 IR Inten -- 1.1077 7.7139 132.1389 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 0.02 0.00 0.01 2 9 -0.09 0.03 0.09 -0.01 -0.04 -0.01 -0.01 0.01 -0.03 3 9 0.13 -0.04 -0.08 -0.02 -0.00 -0.00 0.03 -0.02 0.01 4 8 -0.01 -0.01 0.02 -0.01 -0.02 -0.04 -0.04 -0.04 -0.03 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 0.00 -0.02 -0.01 0.00 -0.00 -0.00 7 7 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 8 7 -0.05 -0.13 0.04 -0.01 -0.01 0.05 0.02 0.00 -0.02 9 7 -0.04 -0.10 -0.04 -0.01 -0.00 -0.02 0.03 -0.02 0.03 10 6 -0.00 -0.00 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 11 6 -0.00 -0.00 0.00 -0.00 -0.02 -0.01 0.00 -0.00 -0.01 12 6 0.00 0.00 -0.01 -0.03 0.05 0.01 -0.01 0.01 0.02 13 6 -0.00 -0.00 0.00 0.01 0.03 0.02 -0.02 -0.01 0.03 14 6 0.01 0.00 0.07 0.03 -0.03 -0.01 -0.05 -0.00 0.01 15 6 0.01 0.04 0.04 -0.02 -0.04 -0.02 -0.00 0.00 0.01 16 6 0.00 -0.07 0.03 0.01 -0.02 0.01 -0.01 -0.04 -0.02 17 6 -0.10 -0.11 -0.02 -0.04 -0.01 0.02 0.00 -0.01 -0.00 18 6 -0.02 0.04 0.07 -0.02 0.00 0.04 -0.01 0.01 -0.03 19 6 0.07 0.27 0.09 -0.02 0.03 0.02 0.03 -0.02 0.02 20 6 0.15 0.27 0.03 0.03 0.01 -0.00 -0.03 0.02 -0.02 21 6 0.04 0.03 -0.04 0.02 0.00 -0.02 -0.01 0.01 -0.02 22 6 -0.07 -0.15 -0.06 -0.01 -0.01 -0.01 -0.00 0.01 -0.02 23 6 0.03 0.08 0.02 -0.00 0.01 -0.00 0.01 -0.00 0.01 24 6 -0.03 -0.18 -0.04 0.01 -0.02 -0.00 -0.03 0.01 -0.00 25 6 0.07 0.02 -0.02 0.03 -0.01 -0.01 -0.03 0.01 -0.01 26 6 -0.05 -0.01 -0.03 0.10 0.17 0.07 0.04 -0.00 0.04 27 6 -0.01 0.06 -0.05 -0.07 -0.13 -0.05 -0.01 0.00 -0.05 28 6 0.08 -0.02 -0.09 0.04 0.07 0.04 -0.00 0.03 -0.04 29 6 0.02 -0.02 -0.02 0.05 0.08 0.03 -0.02 0.03 -0.02 30 6 0.02 0.01 0.03 -0.08 -0.14 -0.07 0.00 -0.04 0.05 31 6 -0.10 0.00 0.04 0.11 0.18 0.07 0.04 -0.01 0.06 32 1 -0.00 -0.00 -0.00 -0.02 0.02 0.01 0.00 0.01 0.00 33 1 -0.00 -0.00 0.00 0.00 -0.03 -0.02 0.01 -0.01 -0.01 34 1 -0.01 0.00 0.02 -0.07 -0.20 -0.13 0.46 0.73 0.37 35 1 -0.00 0.00 0.11 0.02 -0.05 -0.01 -0.06 -0.01 0.03 36 1 -0.15 -0.07 -0.04 -0.07 -0.00 0.01 0.01 -0.02 -0.00 37 1 -0.05 -0.15 -0.12 0.01 -0.00 -0.04 -0.01 -0.00 -0.01 38 1 -0.20 -0.39 -0.12 -0.02 -0.03 -0.02 -0.03 0.02 -0.03 39 1 -0.13 -0.44 -0.05 0.01 -0.05 0.02 -0.04 0.02 -0.03 40 1 0.02 -0.16 -0.06 0.04 -0.02 -0.02 -0.03 0.00 -0.01 41 1 -0.01 0.10 0.02 -0.24 -0.44 -0.18 0.01 -0.02 -0.11 42 1 -0.08 0.03 -0.01 0.02 -0.01 -0.00 -0.10 0.06 -0.02 43 1 0.09 0.06 -0.01 -0.27 -0.48 -0.21 -0.05 -0.09 0.09 44 1 0.00 -0.00 -0.00 0.02 0.08 -0.13 -0.00 0.00 -0.01 45 1 0.00 -0.01 -0.01 -0.14 0.15 0.03 -0.03 0.05 0.04 46 1 0.01 0.04 0.03 -0.04 -0.09 -0.06 0.02 0.05 0.07 47 1 0.01 0.03 0.02 -0.04 -0.00 0.03 0.02 -0.03 -0.01 48 1 0.02 0.08 0.05 -0.06 -0.04 -0.02 0.02 -0.01 0.01 37 38 39 A A A Frequencies -- 541.9778 552.0551 568.3407 Red. masses -- 7.1875 2.7029 4.2059 Frc consts -- 1.2439 0.4853 0.8004 IR Inten -- 12.4207 40.0707 19.4158 Atom AN X Y Z X Y Z X Y Z 1 16 0.15 -0.07 0.07 -0.02 -0.01 0.00 0.01 -0.03 0.00 2 9 0.00 -0.02 0.04 -0.02 -0.03 0.05 -0.00 0.01 -0.02 3 9 -0.03 0.02 -0.01 -0.05 0.01 -0.00 0.01 -0.00 0.02 4 8 0.03 -0.00 0.05 0.01 -0.05 0.11 -0.03 0.00 -0.01 5 7 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.00 0.00 0.00 6 7 -0.00 0.01 0.01 -0.00 0.03 0.03 0.00 -0.01 -0.00 7 7 -0.00 -0.01 -0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 8 7 -0.02 -0.01 0.04 -0.01 -0.02 -0.01 -0.02 0.02 0.02 9 7 0.20 -0.13 0.16 -0.03 0.00 -0.02 -0.06 -0.10 -0.02 10 6 -0.00 -0.01 -0.00 0.01 -0.01 -0.01 -0.00 0.00 0.00 11 6 -0.01 0.01 0.01 -0.01 0.02 0.03 0.00 -0.01 -0.00 12 6 0.02 -0.02 -0.04 0.06 -0.10 -0.11 -0.00 0.01 0.01 13 6 0.02 -0.01 -0.03 0.03 -0.04 -0.10 0.00 0.03 -0.02 14 6 0.05 -0.01 0.01 0.01 0.03 -0.03 0.01 0.01 -0.05 15 6 0.00 0.00 -0.00 0.01 0.02 0.01 -0.00 -0.03 -0.04 16 6 0.03 0.02 0.02 0.02 0.04 -0.01 0.02 0.08 0.00 17 6 -0.08 0.00 0.10 0.01 0.02 0.00 0.00 0.06 0.05 18 6 -0.12 0.04 -0.02 0.00 -0.03 -0.01 -0.04 -0.08 -0.01 19 6 0.14 -0.08 0.21 0.00 0.03 -0.02 0.15 0.30 0.03 20 6 -0.15 0.10 -0.15 0.02 -0.01 0.02 -0.05 -0.14 -0.04 21 6 -0.07 0.08 -0.20 0.01 0.00 0.03 0.04 0.07 0.02 22 6 -0.05 0.06 -0.21 -0.00 -0.02 0.03 -0.03 -0.05 0.01 23 6 0.06 -0.04 0.04 -0.01 -0.01 -0.00 -0.10 -0.22 -0.04 24 6 -0.16 0.07 -0.04 0.01 -0.02 0.00 -0.03 -0.05 0.00 25 6 -0.16 0.10 -0.08 0.02 0.00 0.01 0.05 0.09 0.01 26 6 -0.04 0.02 -0.04 -0.05 0.01 -0.09 0.04 0.02 0.01 27 6 -0.01 -0.01 0.04 0.00 -0.04 0.05 0.02 -0.00 -0.01 28 6 0.02 -0.00 0.05 0.05 0.04 0.10 -0.03 -0.04 -0.02 29 6 0.03 -0.03 0.01 0.03 -0.05 0.03 -0.01 0.02 0.02 30 6 -0.01 0.04 -0.07 -0.04 0.06 -0.10 -0.01 -0.02 0.03 31 6 -0.03 0.05 -0.05 -0.02 0.13 -0.05 -0.00 -0.04 0.01 32 1 0.00 -0.01 -0.01 0.02 -0.01 -0.03 -0.00 0.01 0.00 33 1 -0.01 0.01 0.02 -0.03 0.04 0.05 0.00 -0.01 -0.01 34 1 -0.21 -0.31 -0.11 0.17 0.60 0.41 -0.01 0.06 0.02 35 1 0.05 -0.00 0.01 0.03 0.05 -0.03 0.00 -0.01 -0.07 36 1 -0.09 0.01 0.09 0.03 0.06 0.02 -0.02 0.07 0.04 37 1 -0.04 0.07 -0.12 0.01 0.01 0.02 0.20 0.45 0.08 38 1 -0.22 0.14 -0.23 0.02 -0.03 0.03 0.10 0.28 0.08 39 1 -0.21 0.13 -0.22 0.01 -0.03 0.03 0.10 0.25 0.09 40 1 -0.08 0.07 -0.06 0.01 0.01 0.01 0.21 0.43 0.09 41 1 -0.05 -0.03 0.09 -0.10 -0.13 0.10 0.05 0.04 -0.01 42 1 0.10 -0.11 -0.01 0.08 -0.25 -0.04 0.00 0.11 0.06 43 1 0.02 0.03 -0.16 -0.04 -0.04 -0.27 0.00 0.03 0.08 44 1 0.01 -0.03 -0.03 0.01 -0.14 -0.03 -0.01 0.01 0.04 45 1 0.02 -0.05 -0.04 0.08 -0.20 -0.14 0.02 -0.02 0.00 46 1 -0.01 -0.04 -0.05 0.01 0.04 0.05 -0.02 -0.05 -0.04 47 1 -0.01 0.03 0.00 0.01 0.02 0.01 -0.02 -0.00 -0.00 48 1 -0.02 0.03 0.01 0.02 -0.01 -0.00 -0.02 -0.06 -0.05 40 41 42 A A A Frequencies -- 571.9861 572.2252 581.5699 Red. masses -- 6.4449 3.7903 4.9675 Frc consts -- 1.2423 0.7312 0.9899 IR Inten -- 2.3307 32.4628 2.1399 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.02 0.00 0.02 0.00 -0.03 -0.10 0.06 -0.01 2 9 -0.01 0.02 -0.06 -0.01 0.01 -0.06 0.02 -0.04 0.07 3 9 0.00 -0.03 0.03 0.00 -0.05 0.00 -0.01 0.01 -0.06 4 8 -0.02 0.07 0.00 0.01 0.12 -0.01 0.06 -0.05 -0.00 5 7 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.01 6 7 0.00 0.02 0.02 0.01 0.04 0.03 -0.00 -0.00 -0.01 7 7 0.01 -0.00 -0.01 0.02 -0.00 -0.01 0.01 0.01 0.00 8 7 -0.01 -0.00 -0.01 0.01 0.01 0.01 0.13 0.04 -0.05 9 7 0.07 -0.01 -0.12 -0.02 -0.01 0.03 0.02 -0.05 -0.00 10 6 0.01 -0.00 -0.01 0.02 -0.00 -0.01 0.00 0.00 0.00 11 6 -0.00 0.01 0.02 0.00 0.03 0.04 0.01 0.00 -0.01 12 6 0.01 -0.05 -0.05 -0.00 -0.06 -0.06 -0.03 0.03 0.06 13 6 -0.03 -0.00 -0.08 -0.08 -0.06 -0.05 -0.02 -0.07 0.14 14 6 -0.06 0.03 -0.04 -0.10 -0.02 0.07 0.01 -0.09 0.16 15 6 0.00 0.01 -0.00 0.01 0.04 0.03 0.01 0.03 0.05 16 6 -0.00 0.06 -0.01 -0.03 -0.01 0.04 -0.02 -0.16 0.03 17 6 0.00 0.01 0.01 -0.00 0.00 -0.01 0.09 -0.01 -0.11 18 6 -0.01 -0.02 0.00 0.00 0.01 0.00 0.10 0.05 -0.07 19 6 -0.32 0.08 0.36 0.11 0.00 -0.10 0.01 0.09 0.09 20 6 -0.07 -0.00 0.10 0.01 -0.02 -0.03 -0.08 -0.07 0.00 21 6 -0.06 0.02 0.08 0.02 0.00 -0.03 -0.06 0.02 0.01 22 6 0.12 -0.02 -0.17 -0.03 0.00 0.04 0.02 0.02 -0.07 23 6 0.09 -0.03 -0.12 -0.03 -0.02 0.03 -0.01 -0.10 -0.05 24 6 0.17 -0.05 -0.13 -0.05 0.01 0.04 0.02 0.00 -0.04 25 6 -0.04 0.00 0.09 0.01 0.01 -0.03 -0.04 0.02 0.05 26 6 0.03 -0.08 -0.03 -0.04 -0.18 -0.04 -0.13 -0.04 0.04 27 6 0.04 -0.02 -0.03 0.01 -0.02 -0.04 -0.11 0.03 0.03 28 6 0.03 0.08 0.02 0.10 0.21 0.05 0.06 0.07 0.03 29 6 -0.06 -0.01 0.03 -0.08 -0.04 -0.01 0.07 -0.03 -0.10 30 6 -0.01 -0.01 0.09 0.02 -0.01 0.10 0.07 0.03 -0.10 31 6 0.05 0.00 0.06 0.10 0.06 0.10 -0.01 0.06 -0.04 32 1 0.02 -0.01 -0.02 0.03 -0.02 -0.03 -0.00 -0.00 0.01 33 1 -0.01 0.03 0.04 -0.01 0.07 0.06 0.02 0.00 -0.02 34 1 -0.10 -0.05 -0.06 -0.15 -0.29 -0.21 0.13 -0.12 -0.03 35 1 -0.06 0.03 -0.04 -0.10 -0.01 0.09 0.02 -0.06 0.19 36 1 0.01 0.05 0.02 -0.03 -0.02 -0.02 0.17 -0.21 -0.10 37 1 -0.01 -0.02 0.24 0.02 0.06 -0.06 0.04 0.20 0.12 38 1 0.29 -0.07 -0.13 -0.07 0.06 0.04 0.13 0.19 -0.02 39 1 0.15 0.03 -0.27 -0.03 0.03 0.08 0.08 0.21 -0.07 40 1 -0.19 0.10 0.07 0.08 0.02 -0.01 -0.01 0.22 0.08 41 1 0.03 -0.08 -0.09 -0.05 -0.18 -0.16 -0.16 -0.02 0.04 42 1 -0.20 -0.09 -0.01 -0.35 -0.33 -0.15 0.06 -0.19 -0.16 43 1 -0.09 -0.09 0.13 -0.14 -0.22 0.10 0.06 -0.03 -0.20 44 1 -0.02 -0.04 0.10 -0.03 -0.05 0.10 0.02 0.03 -0.13 45 1 0.10 -0.18 -0.09 0.10 -0.19 -0.09 -0.14 0.22 0.12 46 1 0.03 0.07 0.07 0.06 0.14 0.06 0.01 0.02 -0.04 47 1 0.03 -0.04 -0.03 0.06 -0.08 -0.12 0.01 0.00 -0.06 48 1 0.05 -0.03 -0.02 0.10 0.14 0.06 0.02 0.21 0.11 43 44 45 A A A Frequencies -- 621.7938 637.8680 647.6109 Red. masses -- 4.4079 5.7581 4.6475 Frc consts -- 1.0041 1.3804 1.1484 IR Inten -- 0.1521 2.8622 8.4131 Atom AN X Y Z X Y Z X Y Z 1 16 -0.10 -0.02 0.00 0.16 -0.05 -0.02 -0.04 0.02 0.04 2 9 0.01 -0.00 -0.01 0.01 -0.03 0.06 -0.01 0.02 -0.02 3 9 0.00 -0.01 -0.01 -0.03 0.01 -0.04 0.00 -0.03 0.01 4 8 -0.06 -0.01 -0.01 0.10 -0.05 -0.03 -0.07 -0.04 -0.00 5 7 -0.00 0.01 0.01 -0.03 0.05 0.04 -0.06 0.13 0.12 6 7 0.01 -0.01 -0.01 0.02 -0.04 -0.05 0.05 -0.11 -0.10 7 7 -0.00 0.01 0.01 -0.01 0.03 0.03 -0.04 0.05 0.06 8 7 0.07 -0.05 -0.01 -0.17 0.08 -0.03 0.02 -0.03 0.01 9 7 0.02 -0.00 0.02 -0.03 0.02 -0.04 0.01 -0.01 0.00 10 6 0.00 0.01 0.00 -0.00 0.01 0.01 -0.02 0.02 0.03 11 6 0.01 -0.01 -0.01 0.03 -0.04 -0.05 0.04 -0.12 -0.11 12 6 -0.03 0.05 0.07 -0.04 0.06 0.11 -0.00 0.09 0.06 13 6 -0.04 0.00 0.02 0.02 -0.04 0.13 0.06 0.11 -0.04 14 6 0.10 -0.09 0.04 -0.07 0.05 -0.09 0.16 0.05 -0.06 15 6 0.01 -0.08 -0.08 -0.01 -0.02 -0.04 0.02 -0.00 -0.00 16 6 0.17 0.29 0.14 -0.15 0.13 -0.06 0.05 -0.11 -0.07 17 6 0.06 0.06 -0.03 -0.05 0.01 0.07 -0.01 -0.02 -0.00 18 6 -0.02 -0.19 -0.08 -0.08 -0.06 -0.03 0.02 0.09 0.05 19 6 0.02 -0.03 -0.01 -0.06 0.03 -0.00 -0.01 0.00 0.02 20 6 0.00 0.06 0.01 0.02 0.00 0.01 0.00 -0.01 -0.01 21 6 -0.02 0.07 -0.01 0.07 -0.01 0.05 0.01 -0.03 -0.01 22 6 -0.03 -0.02 -0.05 0.03 -0.04 0.07 0.01 0.01 0.02 23 6 0.03 0.06 0.01 0.00 0.01 0.00 -0.01 -0.02 0.00 24 6 -0.02 -0.03 -0.01 0.02 -0.02 0.01 -0.02 0.03 -0.00 25 6 -0.01 0.04 0.02 0.03 0.00 0.01 -0.01 -0.01 -0.04 26 6 -0.03 -0.05 0.01 -0.11 -0.05 0.07 0.02 -0.04 -0.08 27 6 -0.03 -0.01 -0.01 -0.14 0.01 0.01 0.04 -0.10 -0.04 28 6 0.04 0.08 0.02 0.07 0.15 0.05 0.10 0.16 0.07 29 6 -0.01 -0.02 -0.03 0.05 -0.07 -0.13 -0.09 -0.08 0.03 30 6 0.04 0.01 0.03 0.14 0.03 -0.03 -0.03 0.11 0.05 31 6 0.01 -0.02 0.01 -0.03 -0.05 -0.03 -0.05 -0.07 -0.04 32 1 0.00 0.01 0.01 -0.01 0.01 0.02 -0.03 0.04 0.04 33 1 0.02 -0.03 -0.03 0.08 -0.11 -0.14 0.13 -0.31 -0.28 34 1 0.04 0.07 0.03 0.25 0.02 0.02 -0.11 0.07 0.04 35 1 0.07 -0.15 -0.01 0.03 0.13 -0.23 0.12 0.01 -0.03 36 1 0.23 0.43 0.14 -0.12 0.24 0.08 -0.04 -0.24 -0.06 37 1 -0.09 -0.11 -0.02 0.04 -0.08 0.05 0.04 0.04 -0.02 38 1 -0.11 -0.19 -0.09 0.05 -0.12 0.06 0.02 0.09 0.03 39 1 -0.09 -0.18 -0.08 0.01 -0.08 0.03 0.01 0.09 0.02 40 1 -0.08 -0.10 -0.01 0.01 -0.04 0.00 0.02 0.04 -0.03 41 1 -0.04 -0.04 -0.04 -0.19 -0.07 -0.02 -0.01 -0.19 -0.07 42 1 -0.10 -0.11 -0.07 -0.02 -0.26 -0.21 -0.21 -0.27 -0.05 43 1 0.01 -0.02 0.04 0.14 0.01 -0.07 -0.03 0.11 0.05 44 1 -0.03 0.07 0.11 -0.00 0.04 -0.10 -0.05 0.06 0.17 45 1 0.02 0.05 0.07 -0.16 0.26 0.17 0.05 -0.04 0.02 46 1 -0.06 -0.24 -0.31 0.02 0.06 0.06 -0.08 -0.15 -0.02 47 1 -0.08 0.04 -0.15 0.03 -0.07 -0.00 -0.07 0.18 0.23 48 1 -0.07 0.16 -0.02 0.01 -0.13 -0.07 -0.11 -0.17 -0.05 46 47 48 A A A Frequencies -- 662.4230 668.8529 694.6580 Red. masses -- 7.2920 4.4536 3.7350 Frc consts -- 1.8852 1.1739 1.0619 IR Inten -- 1.8267 18.6443 22.7014 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 -0.01 -0.01 0.00 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 -0.00 3 9 0.00 -0.00 0.00 0.00 0.01 0.01 0.00 -0.00 0.00 4 8 0.01 0.00 0.00 0.04 0.02 0.02 0.01 0.00 0.00 5 7 -0.04 0.06 0.07 -0.12 0.17 0.18 -0.03 0.05 0.05 6 7 0.03 -0.04 -0.04 0.09 -0.08 -0.10 0.08 -0.15 -0.15 7 7 -0.01 0.04 0.03 0.00 0.11 0.07 0.10 -0.18 -0.18 8 7 -0.04 0.03 0.04 0.02 0.01 -0.01 0.01 0.02 0.00 9 7 -0.04 0.01 0.04 0.01 -0.00 -0.00 0.00 0.00 0.00 10 6 0.01 0.01 0.00 0.04 0.03 -0.00 -0.09 0.19 0.18 11 6 0.03 -0.05 -0.04 0.10 -0.12 -0.11 -0.03 0.09 0.08 12 6 -0.02 -0.01 -0.01 -0.07 -0.09 -0.05 -0.01 -0.01 0.01 13 6 0.01 -0.00 -0.01 -0.02 -0.08 -0.04 0.00 -0.01 -0.00 14 6 -0.03 0.01 -0.00 -0.12 -0.05 0.06 -0.02 -0.00 0.01 15 6 -0.00 0.01 0.01 -0.01 0.01 0.02 -0.00 0.00 0.00 16 6 -0.04 -0.03 -0.01 -0.01 0.04 0.06 -0.01 -0.01 0.00 17 6 -0.04 0.02 0.04 0.02 0.01 -0.02 0.00 0.01 -0.00 18 6 -0.03 -0.01 0.01 0.01 -0.04 -0.03 -0.00 -0.02 -0.01 19 6 0.18 -0.03 -0.22 -0.03 0.00 0.04 -0.00 -0.00 0.00 20 6 -0.05 0.01 0.06 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 21 6 -0.30 0.14 -0.04 0.05 -0.01 0.01 0.00 0.01 0.00 22 6 -0.10 0.10 -0.27 0.01 -0.02 0.04 -0.00 -0.01 0.00 23 6 0.05 0.00 -0.05 -0.00 0.01 0.01 0.00 0.01 0.00 24 6 0.28 -0.14 0.08 -0.05 0.02 -0.02 -0.00 -0.00 -0.00 25 6 0.08 -0.10 0.33 -0.01 0.03 -0.05 0.00 0.01 -0.00 26 6 0.01 0.00 -0.02 -0.01 -0.03 -0.02 0.00 -0.00 -0.01 27 6 0.02 -0.01 0.00 0.05 0.05 0.03 0.01 -0.00 0.00 28 6 -0.00 -0.01 -0.00 -0.07 -0.13 -0.05 -0.00 -0.01 -0.00 29 6 -0.01 0.00 0.02 0.04 0.07 0.03 -0.01 0.00 0.01 30 6 -0.02 0.01 -0.01 -0.05 -0.06 -0.04 -0.02 0.01 -0.00 31 6 -0.00 0.01 -0.00 0.06 0.11 0.04 0.00 0.01 -0.00 32 1 0.01 0.01 0.00 0.05 -0.00 -0.03 -0.26 0.54 0.52 33 1 0.09 -0.14 -0.14 0.26 -0.35 -0.38 -0.10 0.27 0.23 34 1 -0.00 -0.01 -0.00 -0.03 -0.09 -0.03 -0.01 -0.02 -0.01 35 1 -0.02 0.02 -0.01 -0.10 -0.02 0.07 -0.01 0.00 0.01 36 1 -0.13 0.00 -0.02 0.07 0.11 0.03 0.01 0.03 0.01 37 1 -0.29 0.10 0.03 0.04 -0.03 -0.00 -0.00 -0.01 0.00 38 1 -0.05 0.05 -0.26 -0.01 -0.05 0.03 -0.01 -0.03 -0.00 39 1 0.25 -0.14 0.02 -0.06 -0.01 -0.02 -0.01 -0.02 -0.01 40 1 0.02 -0.09 0.31 -0.02 0.01 -0.05 -0.00 -0.00 -0.00 41 1 0.02 0.00 0.01 0.09 0.15 0.07 0.02 0.00 0.00 42 1 0.01 0.01 0.02 0.11 0.16 0.08 0.00 0.00 0.01 43 1 -0.02 0.01 -0.02 -0.07 -0.10 -0.07 -0.02 0.01 -0.01 44 1 -0.03 -0.04 -0.01 -0.13 -0.17 -0.06 -0.01 -0.02 -0.00 45 1 -0.04 -0.04 -0.02 -0.13 -0.16 -0.08 -0.05 -0.03 0.00 46 1 0.01 0.04 0.04 0.07 0.13 0.03 0.01 0.02 0.01 47 1 0.02 -0.03 -0.01 0.06 -0.14 -0.18 0.01 -0.02 -0.02 48 1 0.02 -0.01 0.00 0.10 0.16 0.06 0.01 0.02 0.01 49 50 51 A A A Frequencies -- 697.5380 712.5427 722.5312 Red. masses -- 6.0887 4.6155 4.9781 Frc consts -- 1.7455 1.3807 1.5312 IR Inten -- 12.7745 16.1653 17.4793 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.02 -0.01 -0.03 0.00 0.03 -0.04 0.01 -0.00 2 9 -0.01 -0.01 0.02 -0.03 -0.01 0.03 -0.03 0.02 0.04 3 9 -0.04 0.02 0.01 -0.10 0.05 0.03 -0.08 0.03 0.03 4 8 -0.03 0.01 -0.01 -0.09 0.03 -0.01 0.00 0.05 0.02 5 7 -0.01 0.02 0.02 0.00 0.03 0.03 -0.04 0.02 0.03 6 7 0.02 -0.02 -0.02 0.00 -0.03 0.00 0.03 0.01 -0.01 7 7 0.01 -0.01 -0.02 -0.02 -0.01 0.00 0.03 0.03 -0.00 8 7 -0.10 -0.25 -0.08 0.03 0.04 0.03 0.06 -0.04 0.03 9 7 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.01 0.01 10 6 -0.00 0.03 0.02 -0.02 -0.00 0.01 0.03 0.02 -0.01 11 6 0.00 0.00 0.01 -0.01 -0.01 -0.00 0.03 -0.01 0.00 12 6 -0.01 -0.01 -0.02 0.06 0.01 -0.07 -0.04 -0.15 -0.12 13 6 -0.02 -0.01 -0.02 0.01 0.05 -0.06 -0.00 -0.02 -0.07 14 6 0.04 -0.01 -0.01 0.13 0.08 -0.08 -0.12 0.00 -0.02 15 6 0.01 -0.03 -0.04 0.02 0.02 -0.01 -0.02 0.01 0.01 16 6 0.06 0.26 0.07 0.04 -0.10 -0.09 0.07 -0.00 0.04 17 6 -0.04 -0.10 -0.02 0.01 0.08 0.04 0.01 0.03 0.00 18 6 0.09 0.34 0.11 -0.03 -0.07 -0.00 0.01 -0.01 0.03 19 6 0.02 0.02 -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 0.00 -0.02 0.00 21 6 -0.06 -0.12 -0.03 0.01 0.05 0.01 -0.01 0.02 -0.01 22 6 0.03 0.09 0.00 -0.02 -0.04 -0.01 -0.02 -0.00 -0.01 23 6 -0.05 -0.12 -0.03 0.03 0.07 0.01 0.01 0.03 0.00 24 6 0.06 0.07 0.03 -0.01 -0.04 -0.01 -0.01 -0.01 -0.02 25 6 -0.03 -0.12 -0.01 0.02 0.05 0.01 0.01 0.02 -0.02 26 6 -0.06 -0.05 0.03 -0.11 -0.13 0.00 0.15 0.27 0.13 27 6 -0.06 0.06 0.01 -0.09 0.10 0.01 -0.08 -0.03 -0.04 28 6 -0.03 -0.02 -0.02 -0.06 -0.03 -0.03 0.02 0.10 0.03 29 6 0.07 0.02 -0.06 0.14 0.03 -0.10 0.03 -0.09 -0.12 30 6 0.10 -0.09 0.01 0.20 -0.18 0.04 0.17 -0.03 0.05 31 6 0.04 0.03 0.06 0.08 0.06 0.12 -0.11 -0.22 -0.03 32 1 -0.02 0.07 0.05 -0.02 0.02 0.01 0.03 0.01 0.00 33 1 0.00 0.01 0.01 -0.03 -0.05 -0.01 0.08 -0.02 -0.04 34 1 0.05 0.13 0.05 -0.16 0.03 -0.01 -0.09 -0.05 -0.03 35 1 0.04 -0.04 -0.08 0.10 0.05 -0.05 -0.15 0.01 0.09 36 1 -0.11 -0.28 -0.09 -0.12 -0.38 -0.12 -0.03 -0.21 -0.06 37 1 0.01 0.06 -0.00 0.01 0.05 -0.00 -0.01 0.05 -0.02 38 1 0.15 0.37 0.06 -0.06 -0.13 -0.03 -0.04 -0.01 -0.02 39 1 0.18 0.35 0.10 -0.06 -0.15 -0.03 -0.02 -0.03 -0.02 40 1 0.03 0.02 0.02 0.01 0.03 0.01 0.00 0.03 -0.02 41 1 -0.03 0.11 0.02 -0.00 0.24 0.04 -0.22 -0.31 -0.18 42 1 0.05 0.03 -0.06 0.07 0.01 -0.11 0.09 0.04 -0.06 43 1 0.07 -0.13 0.01 0.13 -0.29 0.02 0.29 0.17 0.13 44 1 -0.02 -0.02 0.03 0.01 0.01 0.12 -0.06 -0.20 -0.16 45 1 0.02 -0.05 -0.03 0.16 -0.18 -0.13 -0.11 -0.19 -0.14 46 1 -0.02 -0.10 -0.14 -0.06 -0.10 0.03 0.06 0.16 0.13 47 1 -0.03 0.03 -0.06 -0.05 0.18 0.23 0.06 -0.14 -0.10 48 1 -0.03 0.07 -0.01 -0.08 -0.20 -0.07 0.10 -0.01 0.00 52 53 54 A A A Frequencies -- 725.2073 761.1555 769.4198 Red. masses -- 1.5663 3.1575 4.6645 Frc consts -- 0.4854 1.0778 1.6270 IR Inten -- 24.3911 24.1523 16.5257 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 -0.00 0.01 -0.03 2 9 -0.01 0.00 0.01 0.00 -0.00 -0.00 -0.07 0.02 0.04 3 9 -0.02 0.01 0.01 0.00 -0.00 -0.00 -0.05 0.01 0.04 4 8 -0.01 0.01 0.00 -0.01 0.00 -0.00 0.04 -0.01 0.01 5 7 0.00 0.01 0.01 -0.01 -0.01 -0.00 0.08 0.11 0.04 6 7 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.06 -0.08 0.01 7 7 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.11 -0.07 0.02 8 7 0.03 0.04 0.03 0.01 0.05 0.02 0.01 -0.02 0.01 9 7 -0.00 -0.01 -0.00 -0.00 -0.02 0.00 0.02 -0.01 0.02 10 6 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.09 -0.06 0.03 11 6 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.08 -0.01 -0.05 12 6 0.02 -0.00 -0.02 -0.02 -0.01 -0.00 0.32 0.19 -0.04 13 6 0.01 0.02 -0.02 -0.00 -0.00 -0.00 0.05 0.06 -0.00 14 6 0.01 0.02 -0.02 0.01 0.00 0.00 -0.19 -0.04 0.06 15 6 0.00 0.01 0.01 0.00 0.00 0.00 -0.04 -0.09 -0.05 16 6 0.01 -0.06 -0.03 -0.01 -0.02 -0.01 -0.03 0.02 0.07 17 6 -0.04 -0.11 -0.04 0.04 0.12 0.05 0.03 0.01 0.00 18 6 -0.01 -0.02 0.00 -0.04 -0.17 -0.05 0.02 -0.02 0.01 19 6 0.01 0.02 0.00 0.03 0.05 0.02 0.01 -0.01 0.01 20 6 0.02 0.05 0.01 0.09 0.20 0.05 0.02 0.00 0.02 21 6 -0.01 -0.02 -0.01 -0.04 -0.07 -0.01 -0.03 0.00 0.01 22 6 0.01 0.04 0.00 0.04 0.11 0.03 -0.02 0.01 0.01 23 6 -0.03 -0.08 -0.02 -0.08 -0.19 -0.05 -0.01 -0.01 -0.01 24 6 0.02 0.04 0.01 0.04 0.11 0.02 0.00 0.01 -0.03 25 6 -0.02 -0.04 -0.01 -0.03 -0.06 -0.03 0.00 0.00 -0.04 26 6 -0.00 0.00 0.00 -0.00 0.01 0.00 0.06 -0.02 -0.03 27 6 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.07 -0.03 -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 -0.02 -0.00 -0.00 0.00 0.03 0.00 -0.05 30 6 0.04 -0.03 0.01 0.00 -0.00 0.00 0.03 -0.00 -0.03 31 6 0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.01 0.00 0.00 32 1 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.09 0.01 0.01 33 1 -0.01 -0.01 -0.00 0.01 0.01 0.00 -0.16 -0.14 -0.04 34 1 -0.05 -0.02 -0.01 -0.01 -0.01 -0.01 -0.01 -0.03 -0.00 35 1 0.00 0.02 0.02 0.01 -0.00 -0.01 -0.22 -0.07 0.09 36 1 0.23 0.86 0.29 -0.16 -0.56 -0.20 0.00 -0.10 -0.03 37 1 -0.05 -0.12 -0.02 -0.18 -0.40 -0.09 -0.05 0.01 -0.03 38 1 0.02 0.08 0.01 0.03 0.06 0.02 -0.01 0.01 0.01 39 1 0.05 0.11 0.03 0.02 0.06 0.01 0.01 -0.00 -0.02 40 1 -0.03 -0.08 -0.02 -0.19 -0.41 -0.11 -0.05 -0.01 -0.05 41 1 -0.01 0.01 -0.01 -0.01 -0.00 0.00 0.11 -0.03 -0.09 42 1 0.01 -0.00 -0.02 -0.00 0.01 0.00 0.07 -0.03 -0.05 43 1 0.04 -0.03 0.01 0.00 0.00 0.01 0.04 -0.01 -0.07 44 1 0.01 -0.01 0.01 -0.02 -0.01 -0.00 0.32 0.21 0.05 45 1 0.03 -0.04 -0.04 -0.02 -0.02 -0.00 0.37 0.17 -0.04 46 1 -0.01 0.02 0.06 -0.00 -0.01 -0.01 0.06 0.08 0.01 47 1 0.00 0.03 0.06 -0.01 0.02 0.01 0.06 -0.30 -0.27 48 1 -0.00 -0.07 -0.02 -0.01 0.01 0.00 0.10 0.02 -0.02 55 56 57 A A A Frequencies -- 779.9550 784.7389 790.1845 Red. masses -- 5.8100 5.8284 3.5298 Frc consts -- 2.0824 2.1147 1.2985 IR Inten -- 41.6547 3.4096 6.8167 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.00 0.01 0.03 -0.02 0.04 -0.05 0.00 0.04 2 9 -0.21 0.07 0.13 -0.04 0.02 0.02 0.05 -0.02 -0.03 3 9 -0.11 0.02 0.10 -0.03 0.01 0.02 0.04 -0.01 -0.03 4 8 0.04 -0.03 -0.01 -0.04 0.02 0.00 0.09 -0.03 0.02 5 7 -0.01 -0.08 -0.05 0.01 0.02 0.01 0.01 -0.00 -0.00 6 7 0.01 0.04 -0.01 -0.00 -0.01 0.00 -0.01 0.00 -0.00 7 7 0.05 0.03 -0.01 -0.02 -0.01 0.00 -0.00 -0.00 0.00 8 7 0.04 -0.02 0.01 0.04 0.02 -0.06 0.15 -0.07 0.02 9 7 0.00 -0.00 0.00 -0.12 0.08 -0.12 -0.03 0.01 -0.02 10 6 0.04 0.03 -0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.00 11 6 0.03 0.01 0.02 -0.01 -0.00 -0.01 -0.00 0.00 -0.01 12 6 -0.20 0.03 0.16 0.06 0.01 -0.04 0.00 0.02 0.05 13 6 -0.01 -0.03 0.01 -0.00 0.01 -0.01 0.01 -0.02 0.02 14 6 -0.04 0.03 -0.05 0.04 -0.08 0.11 -0.16 0.11 -0.14 15 6 -0.01 0.02 -0.00 0.01 -0.01 0.04 -0.04 -0.02 -0.07 16 6 0.06 0.00 -0.01 -0.00 -0.02 0.02 0.21 0.01 -0.03 17 6 -0.02 0.00 0.01 -0.08 0.04 -0.02 -0.08 0.03 0.02 18 6 -0.01 0.00 0.02 -0.09 0.05 -0.12 -0.06 0.01 0.04 19 6 0.00 -0.00 0.00 -0.09 0.06 -0.08 -0.01 0.01 -0.02 20 6 0.00 0.00 0.00 -0.12 0.08 -0.11 -0.02 0.03 -0.02 21 6 -0.00 0.00 -0.00 0.24 -0.07 -0.11 0.05 -0.01 -0.05 22 6 -0.01 0.00 -0.00 0.19 -0.05 -0.09 0.03 0.00 -0.04 23 6 -0.00 -0.00 -0.00 0.07 -0.06 0.06 0.01 -0.02 0.01 24 6 0.00 0.00 -0.00 -0.08 -0.01 0.20 -0.01 0.00 0.05 25 6 0.00 -0.00 -0.01 -0.09 -0.03 0.25 -0.01 -0.01 0.04 26 6 0.14 -0.14 -0.11 0.06 0.03 -0.00 -0.07 -0.04 0.01 27 6 0.27 -0.13 -0.06 0.05 -0.02 -0.02 -0.07 0.03 0.02 28 6 -0.04 0.02 -0.01 -0.01 0.01 -0.00 0.01 -0.01 0.00 29 6 0.07 0.04 -0.14 0.01 -0.01 -0.03 -0.01 0.01 0.04 30 6 0.05 0.02 -0.11 0.02 -0.01 -0.01 -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 -0.02 -0.01 -0.01 0.01 0.00 -0.01 -0.01 0.01 33 1 0.04 0.10 0.06 -0.02 -0.04 -0.01 -0.00 0.02 -0.00 34 1 0.10 -0.08 -0.03 -0.04 0.01 -0.00 0.07 -0.16 -0.04 35 1 -0.00 0.10 0.01 -0.01 -0.16 0.07 -0.13 0.24 0.09 36 1 -0.02 -0.02 0.00 -0.01 -0.08 -0.01 -0.08 -0.09 -0.00 37 1 -0.01 0.00 -0.01 0.29 -0.22 0.13 0.05 -0.05 -0.01 38 1 -0.01 0.01 -0.00 0.04 -0.02 -0.13 -0.02 0.01 -0.05 39 1 0.00 -0.00 0.00 -0.12 0.04 0.06 -0.03 -0.00 0.02 40 1 0.00 -0.01 -0.01 0.20 -0.17 0.30 0.06 -0.08 0.05 41 1 0.48 0.01 -0.24 0.04 -0.09 -0.08 -0.06 0.11 0.12 42 1 0.17 -0.11 -0.18 0.06 0.04 -0.01 -0.07 -0.07 0.01 43 1 0.04 -0.05 -0.22 0.06 0.05 0.00 -0.08 -0.06 -0.02 44 1 -0.17 0.06 0.13 0.04 0.01 0.02 0.03 0.03 -0.04 45 1 -0.16 0.07 0.18 0.09 -0.04 -0.06 -0.06 0.12 0.08 46 1 0.03 0.12 0.13 -0.02 -0.12 -0.18 0.08 0.30 0.38 47 1 0.05 -0.06 -0.00 -0.05 0.05 -0.08 0.13 -0.25 -0.01 48 1 0.06 -0.08 -0.03 -0.05 0.27 0.12 0.18 -0.42 -0.19 58 59 60 A A A Frequencies -- 820.1995 825.5335 841.0971 Red. masses -- 1.4583 1.3741 1.3745 Frc consts -- 0.5780 0.5517 0.5729 IR Inten -- 43.9682 13.5740 10.6950 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 0.02 0.02 -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 0.03 0.02 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 -0.00 0.00 0.00 0.00 11 6 0.00 -0.00 -0.00 0.06 -0.12 -0.11 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 -0.00 -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 -0.02 -0.01 20 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 0.06 0.01 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.04 -0.10 -0.03 22 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.03 -0.08 -0.02 23 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 0.04 0.01 24 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.03 0.01 25 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.02 0.01 26 6 -0.01 -0.03 -0.01 -0.00 0.00 -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 -0.05 -0.09 -0.04 0.00 0.00 0.00 0.00 -0.00 0.00 30 6 -0.05 -0.09 -0.04 0.00 0.00 0.00 0.00 -0.00 0.00 31 6 0.04 0.07 0.03 -0.00 -0.00 -0.00 0.00 0.00 0.00 32 1 -0.00 0.00 0.00 -0.02 0.05 0.05 0.00 -0.00 -0.00 33 1 -0.01 0.02 0.02 -0.32 0.68 0.64 0.00 0.00 0.00 34 1 0.01 -0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 35 1 0.01 0.02 -0.00 -0.00 -0.00 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 0.27 0.60 0.13 38 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.24 0.57 0.12 39 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.10 -0.21 -0.05 40 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.09 -0.22 -0.04 41 1 -0.05 -0.10 -0.04 -0.00 0.01 0.00 0.00 0.00 0.00 42 1 0.32 0.55 0.23 -0.01 -0.02 -0.00 0.00 0.00 0.00 43 1 0.32 0.57 0.24 -0.01 -0.02 -0.01 0.00 0.00 0.00 44 1 -0.00 0.02 0.02 -0.01 -0.01 0.00 -0.00 -0.00 0.00 45 1 0.01 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 46 1 0.00 0.01 0.02 0.00 0.00 -0.00 -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 0.01 0.00 0.00 -0.01 -0.00 61 62 63 A A A Frequencies -- 857.6561 874.7708 878.1999 Red. masses -- 1.6036 4.1958 1.3918 Frc consts -- 0.6950 1.8917 0.6324 IR Inten -- 28.3634 17.5288 8.2870 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 -0.01 -0.03 0.05 -0.13 -0.00 0.00 -0.01 2 9 0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.00 0.00 0.00 3 9 -0.00 0.00 0.00 -0.02 -0.00 0.01 0.00 -0.00 -0.00 4 8 0.00 -0.00 0.00 0.02 -0.03 0.00 -0.01 0.01 -0.00 5 7 -0.00 -0.00 -0.00 -0.00 -0.02 -0.01 -0.01 0.01 0.01 6 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.02 0.01 7 7 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.01 0.02 0.02 8 7 0.00 0.01 0.01 -0.05 -0.01 0.05 -0.00 -0.00 0.00 9 7 0.00 0.01 0.00 -0.01 0.01 -0.01 -0.00 0.00 -0.00 10 6 0.00 0.00 -0.00 -0.01 0.03 0.02 0.06 -0.12 -0.11 11 6 0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 0.01 0.01 12 6 -0.00 0.00 0.00 -0.05 0.02 0.01 0.01 -0.02 0.00 13 6 0.00 0.00 -0.00 0.03 0.03 -0.03 -0.00 0.00 0.01 14 6 -0.00 0.00 -0.00 -0.01 0.03 -0.03 0.00 0.00 -0.00 15 6 -0.00 -0.00 -0.00 -0.01 -0.01 -0.03 0.00 0.00 -0.00 16 6 -0.00 -0.01 0.00 -0.07 -0.00 0.05 -0.00 0.00 0.00 17 6 0.02 0.01 0.03 0.18 -0.15 0.25 0.01 -0.01 0.02 18 6 -0.01 -0.07 -0.02 0.11 -0.04 0.07 0.01 -0.00 0.01 19 6 -0.02 -0.03 -0.01 -0.01 0.01 -0.01 -0.00 0.00 -0.00 20 6 0.05 0.11 0.02 0.01 -0.05 0.01 0.00 -0.00 0.00 21 6 -0.01 -0.03 -0.01 0.05 0.01 -0.06 0.00 0.00 -0.00 22 6 -0.00 -0.01 -0.01 0.04 0.03 -0.12 0.00 0.00 -0.01 23 6 0.03 0.07 0.02 0.01 -0.03 0.01 0.00 -0.00 0.00 24 6 -0.05 -0.09 -0.02 -0.11 0.05 0.06 -0.01 0.00 0.00 25 6 -0.05 -0.10 -0.02 -0.07 0.03 0.08 -0.00 0.00 0.00 26 6 -0.00 -0.00 -0.00 -0.01 0.02 -0.03 0.00 -0.00 0.01 27 6 -0.00 0.00 -0.00 -0.05 -0.03 -0.04 -0.01 -0.03 -0.00 28 6 0.00 0.00 0.00 0.02 0.02 0.01 0.00 0.01 0.00 29 6 0.00 -0.00 0.00 0.00 -0.03 0.02 -0.00 -0.00 -0.01 30 6 0.00 -0.00 0.00 0.02 -0.02 0.02 -0.00 0.01 -0.00 31 6 0.00 0.00 0.00 -0.00 0.02 0.01 0.00 0.00 0.00 32 1 0.00 -0.00 -0.00 0.07 -0.13 -0.13 -0.32 0.66 0.62 33 1 0.00 -0.00 -0.00 0.01 0.00 0.01 0.03 -0.05 -0.05 34 1 -0.00 0.01 0.00 -0.03 0.04 0.03 0.00 -0.00 -0.01 35 1 0.00 0.01 0.00 0.01 0.06 -0.04 0.01 0.01 -0.01 36 1 0.02 -0.06 0.02 0.43 -0.21 0.40 0.03 -0.01 0.03 37 1 0.05 0.09 0.02 0.05 -0.11 -0.00 0.00 -0.01 -0.00 38 1 0.04 0.11 0.01 -0.11 -0.06 -0.17 -0.01 -0.00 -0.01 39 1 0.26 0.66 0.14 -0.19 -0.03 -0.08 -0.01 -0.00 -0.00 40 1 0.23 0.57 0.13 -0.09 -0.07 0.07 -0.01 -0.00 0.00 41 1 -0.00 0.00 0.00 0.14 0.33 0.14 0.08 0.12 0.05 42 1 -0.00 0.00 0.00 0.02 0.07 0.06 0.02 0.03 0.00 43 1 0.00 0.00 0.00 0.02 -0.04 -0.02 -0.02 -0.01 -0.00 44 1 -0.00 0.00 0.00 -0.06 0.03 0.07 0.02 -0.02 -0.04 45 1 -0.00 -0.00 0.00 -0.00 -0.04 -0.00 -0.03 0.01 0.01 46 1 0.00 0.01 0.01 0.01 0.03 0.05 -0.00 -0.01 0.00 47 1 0.00 -0.01 0.00 0.02 -0.04 0.00 -0.00 0.01 0.01 48 1 0.00 -0.02 -0.01 0.02 -0.11 -0.06 -0.00 -0.02 -0.01 64 65 66 A A A Frequencies -- 880.1698 891.3252 927.2968 Red. masses -- 1.4211 3.8786 4.8735 Frc consts -- 0.6486 1.8155 2.4691 IR Inten -- 21.5887 26.6872 4.1513 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.01 0.02 0.01 -0.01 0.02 -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 -0.01 -0.01 -0.01 -0.06 0.02 0.04 -0.00 0.00 0.00 4 8 -0.01 0.01 -0.00 0.13 -0.12 0.03 0.00 -0.01 0.01 5 7 -0.00 -0.00 0.00 0.00 -0.04 -0.03 0.00 0.00 -0.00 6 7 -0.00 0.00 -0.01 0.02 -0.00 0.02 0.01 -0.00 0.01 7 7 0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 8 7 0.01 0.00 -0.01 -0.01 0.01 -0.00 0.17 0.02 -0.20 9 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 10 6 -0.01 0.02 0.02 0.02 -0.01 -0.03 0.00 -0.00 0.00 11 6 0.00 -0.00 -0.00 0.00 -0.01 0.04 -0.00 -0.00 -0.00 12 6 0.01 -0.03 -0.01 -0.16 0.17 0.04 -0.00 0.02 -0.01 13 6 0.01 0.02 0.01 0.05 0.05 -0.16 -0.00 -0.01 -0.01 14 6 -0.01 -0.01 0.01 -0.04 -0.05 0.04 -0.00 -0.04 0.01 15 6 -0.00 -0.01 0.01 -0.03 -0.01 0.04 0.01 0.01 0.06 16 6 0.00 -0.00 -0.00 -0.02 -0.02 0.01 0.05 -0.00 -0.05 17 6 -0.02 0.02 -0.04 -0.02 0.03 -0.07 -0.14 -0.08 0.35 18 6 -0.01 0.01 -0.01 -0.01 0.01 -0.02 -0.14 0.08 -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 0.01 -0.00 -0.00 0.01 -0.00 -0.06 0.03 -0.06 21 6 -0.01 -0.00 0.01 -0.00 -0.00 0.01 -0.05 0.00 0.07 22 6 -0.01 -0.00 0.02 -0.00 -0.01 0.02 -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 0.01 -0.01 -0.01 0.01 -0.00 -0.01 0.12 -0.04 -0.05 25 6 0.01 -0.00 -0.01 0.01 -0.00 -0.01 0.05 -0.01 -0.05 26 6 0.01 0.03 0.01 -0.01 0.07 -0.13 0.00 0.01 -0.01 27 6 -0.07 -0.12 -0.05 -0.07 0.07 -0.10 0.00 0.01 -0.01 28 6 0.03 0.06 0.02 0.03 -0.00 -0.02 0.00 0.00 -0.00 29 6 -0.02 -0.03 -0.01 0.03 -0.07 0.12 -0.01 -0.03 -0.00 30 6 0.01 0.01 0.01 0.07 -0.07 0.08 0.02 0.02 0.01 31 6 0.01 0.02 0.01 -0.04 0.02 0.01 -0.01 -0.00 -0.00 32 1 0.05 -0.10 -0.09 -0.06 0.18 0.12 0.00 0.01 -0.01 33 1 -0.00 0.01 0.00 0.01 -0.06 0.01 -0.00 -0.01 -0.00 34 1 -0.02 -0.01 -0.01 -0.10 0.06 0.10 0.01 -0.04 -0.01 35 1 -0.02 -0.03 0.02 -0.08 -0.08 0.08 -0.05 -0.14 -0.08 36 1 -0.06 0.03 -0.06 -0.07 0.06 -0.10 0.16 -0.19 0.53 37 1 -0.01 0.01 0.00 -0.00 0.01 0.00 -0.04 0.00 0.11 38 1 0.02 0.01 0.02 0.02 0.01 0.02 0.03 -0.13 0.14 39 1 0.03 0.00 0.01 0.02 -0.01 0.01 0.15 -0.08 0.04 40 1 0.01 0.01 -0.01 0.01 -0.00 -0.01 0.06 -0.01 -0.06 41 1 0.42 0.76 0.31 -0.10 0.11 -0.00 -0.02 -0.02 -0.01 42 1 0.10 0.18 0.08 -0.06 -0.01 0.15 0.08 0.14 0.07 43 1 -0.07 -0.12 -0.05 0.16 -0.07 -0.08 -0.07 -0.15 -0.07 44 1 0.02 -0.04 -0.06 -0.22 0.25 0.49 -0.02 0.02 0.05 45 1 -0.03 0.00 -0.00 0.19 -0.16 -0.04 0.05 -0.01 -0.01 46 1 0.00 -0.01 -0.03 0.06 0.10 -0.03 -0.01 -0.08 -0.15 47 1 -0.01 -0.01 -0.02 0.03 -0.16 -0.20 -0.05 0.08 -0.06 48 1 -0.00 0.04 0.02 0.07 0.23 0.11 -0.05 0.27 0.14 67 68 69 A A A Frequencies -- 929.7760 949.3339 964.2580 Red. masses -- 1.3049 2.7100 1.3128 Frc consts -- 0.6646 1.4390 0.7192 IR Inten -- 1.5217 20.1547 0.0675 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 -0.00 0.00 0.01 -0.07 0.01 0.05 0.00 -0.00 -0.00 4 8 -0.01 0.00 0.00 -0.06 0.05 0.00 0.00 -0.00 0.00 5 7 -0.00 -0.00 0.00 0.01 -0.02 0.02 0.00 -0.00 0.00 6 7 -0.01 0.00 -0.01 -0.05 0.05 -0.07 -0.00 -0.00 0.00 7 7 0.00 0.00 0.00 0.01 -0.01 0.02 0.00 0.01 -0.00 8 7 0.01 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.01 9 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 10 6 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.00 -0.00 -0.00 11 6 0.00 0.00 -0.00 -0.00 0.02 -0.03 0.00 -0.00 0.00 12 6 0.01 -0.02 0.01 0.09 -0.12 0.15 0.00 -0.00 0.00 13 6 0.02 0.02 0.00 0.05 0.00 0.02 0.00 0.00 0.00 14 6 -0.01 -0.01 0.01 0.00 0.00 0.01 -0.00 0.00 -0.00 15 6 -0.00 -0.00 0.01 -0.01 -0.01 -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 -0.01 -0.00 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.01 18 6 -0.01 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.01 0.00 19 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 20 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 21 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.10 0.02 22 6 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.05 -0.11 -0.02 23 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.02 0.00 24 6 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 25 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 26 6 0.01 0.02 -0.01 -0.01 -0.00 -0.13 -0.00 -0.00 0.00 27 6 -0.02 -0.03 -0.03 0.01 0.08 -0.13 0.00 0.00 0.00 28 6 0.00 0.00 -0.00 0.03 -0.00 -0.04 -0.00 -0.00 0.00 29 6 0.05 0.08 0.05 0.02 -0.09 0.13 -0.00 0.00 -0.00 30 6 -0.04 -0.09 -0.03 0.05 -0.02 0.03 -0.00 0.00 -0.00 31 6 0.00 0.01 0.01 -0.03 0.03 -0.00 0.00 -0.00 0.00 32 1 -0.00 -0.01 0.00 -0.01 -0.09 0.05 -0.01 -0.00 0.00 33 1 0.01 0.01 -0.00 0.04 0.06 -0.05 -0.00 -0.01 0.01 34 1 -0.02 0.00 -0.00 -0.08 0.04 -0.00 -0.00 0.00 0.00 35 1 -0.02 -0.02 -0.00 0.00 0.01 0.02 -0.00 -0.00 -0.00 36 1 0.01 -0.01 0.03 -0.00 0.00 -0.00 -0.01 -0.03 0.00 37 1 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.25 -0.59 -0.11 38 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.28 0.67 0.15 39 1 0.01 -0.01 0.00 -0.00 -0.01 -0.00 0.01 0.01 0.01 40 1 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 41 1 0.10 0.18 0.06 -0.05 -0.05 -0.22 -0.00 -0.00 0.00 42 1 -0.31 -0.55 -0.22 0.01 0.06 0.19 0.00 0.00 -0.00 43 1 0.33 0.55 0.22 0.13 -0.11 -0.25 -0.00 -0.00 0.00 44 1 0.02 -0.02 -0.06 0.27 -0.08 -0.48 0.00 0.00 -0.00 45 1 -0.05 0.02 0.02 -0.43 0.29 0.24 -0.00 -0.00 0.00 46 1 0.00 -0.01 -0.02 0.01 0.00 -0.01 -0.00 -0.00 -0.00 47 1 -0.01 -0.01 -0.02 0.01 -0.04 -0.04 -0.00 0.00 -0.00 48 1 -0.00 0.04 0.02 0.02 0.02 0.01 -0.00 0.00 0.00 70 71 72 A A A Frequencies -- 964.6220 978.3873 996.4430 Red. masses -- 6.4843 1.3126 2.4279 Frc consts -- 3.5549 0.7403 1.4203 IR Inten -- 13.0570 0.1905 3.5404 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 0.00 -0.00 -0.00 4 8 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.06 0.01 -0.02 5 7 0.04 -0.08 0.11 0.00 -0.00 0.00 -0.02 -0.02 -0.02 6 7 -0.15 -0.15 0.09 -0.00 -0.00 0.00 0.01 0.02 -0.01 7 7 0.20 0.34 -0.25 0.00 0.00 -0.00 0.00 -0.01 0.01 8 7 0.01 -0.00 -0.00 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 -0.29 -0.03 -0.12 -0.00 0.00 -0.00 0.02 0.01 -0.00 11 6 0.18 -0.04 0.13 0.00 -0.00 0.00 0.00 -0.02 0.02 12 6 0.05 -0.02 0.02 -0.00 -0.00 0.00 -0.05 -0.01 -0.04 13 6 0.02 0.03 0.01 0.00 0.00 -0.00 0.11 0.08 0.03 14 6 -0.00 0.01 0.02 0.00 0.00 0.00 0.08 0.09 0.15 15 6 -0.00 -0.02 -0.02 -0.00 -0.00 -0.00 -0.07 -0.12 -0.12 16 6 -0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.06 -0.02 0.07 17 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 18 6 -0.00 0.00 -0.01 -0.00 -0.01 -0.01 -0.02 0.03 -0.06 19 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 0.00 0.00 20 6 -0.00 0.00 -0.00 0.01 0.02 0.00 -0.03 0.02 -0.03 21 6 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 0.00 0.01 22 6 0.00 0.01 0.01 -0.00 -0.01 0.00 -0.01 -0.01 0.05 23 6 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 24 6 0.00 -0.00 -0.00 0.04 0.10 0.02 0.04 -0.01 -0.02 25 6 0.00 0.00 -0.00 -0.05 -0.11 -0.02 0.00 0.00 -0.00 26 6 -0.01 -0.01 -0.01 -0.00 -0.00 0.00 -0.01 -0.02 -0.00 27 6 0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 0.01 0.01 28 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 29 6 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 30 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 31 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.00 0.00 32 1 -0.37 -0.27 0.06 -0.00 -0.00 0.00 0.02 0.02 0.01 33 1 -0.23 -0.40 0.32 -0.00 -0.00 0.00 0.03 0.01 0.01 34 1 0.00 0.02 0.01 -0.01 0.01 0.00 -0.07 0.05 -0.00 35 1 -0.01 0.01 0.03 0.00 0.00 0.01 0.24 0.41 0.37 36 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.07 -0.02 0.05 37 1 0.02 0.05 0.01 0.00 0.01 -0.00 -0.00 -0.01 0.02 38 1 -0.02 -0.06 -0.01 -0.01 -0.01 -0.00 0.01 -0.01 0.05 39 1 0.01 0.01 0.00 -0.25 -0.61 -0.14 0.05 -0.01 -0.00 40 1 0.00 -0.01 -0.00 0.27 0.65 0.14 0.01 -0.02 -0.01 41 1 -0.01 -0.02 -0.02 -0.00 -0.00 0.00 -0.03 -0.05 0.00 42 1 0.01 0.01 0.01 0.00 0.00 -0.00 0.02 0.01 -0.01 43 1 -0.00 -0.02 -0.02 -0.00 -0.00 0.00 -0.02 -0.00 0.02 44 1 0.10 0.03 -0.03 0.00 -0.00 -0.00 -0.13 -0.11 0.01 45 1 -0.03 -0.02 0.01 -0.00 0.00 0.00 0.02 -0.14 -0.07 46 1 -0.00 -0.02 -0.01 0.00 0.00 0.00 0.07 0.13 0.13 47 1 0.00 -0.02 -0.01 0.00 -0.00 -0.00 0.13 -0.42 -0.19 48 1 0.00 -0.03 -0.02 0.00 -0.00 -0.00 0.19 -0.30 -0.17 73 74 75 A A A Frequencies -- 1015.9335 1026.2770 1036.7199 Red. masses -- 3.0644 2.1449 2.8756 Frc consts -- 1.8635 1.3310 1.8209 IR Inten -- 14.4624 13.7700 3.5492 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 0.03 -0.01 -0.03 -0.01 0.00 0.01 0.00 -0.00 -0.00 4 8 0.05 -0.04 0.00 0.05 -0.04 0.01 0.01 -0.00 0.00 5 7 -0.00 -0.06 0.02 -0.02 -0.01 -0.02 0.00 -0.00 0.02 6 7 -0.07 0.10 -0.14 0.02 -0.00 0.01 -0.03 0.03 -0.05 7 7 0.02 -0.01 0.02 0.00 -0.00 0.00 0.00 -0.00 0.01 8 7 0.01 -0.00 0.00 0.06 -0.02 -0.01 -0.02 -0.01 0.03 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 10 6 0.04 0.02 -0.01 0.01 0.01 -0.00 0.01 0.01 -0.00 11 6 0.01 -0.05 0.06 0.00 -0.01 0.01 0.00 -0.03 0.03 12 6 0.01 -0.04 0.06 -0.02 -0.04 -0.07 0.02 0.01 0.00 13 6 0.11 0.21 -0.08 -0.01 0.13 0.11 -0.04 -0.03 -0.02 14 6 -0.07 0.02 0.00 -0.10 0.07 0.03 0.00 -0.01 -0.01 15 6 0.01 -0.05 0.04 0.10 -0.01 -0.08 0.01 0.02 -0.01 16 6 0.00 -0.01 -0.01 -0.06 -0.00 0.09 0.00 -0.00 0.01 17 6 -0.00 0.00 -0.00 -0.02 0.01 -0.01 0.03 -0.00 -0.01 18 6 0.00 -0.01 0.02 0.00 0.00 -0.01 -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 -0.00 0.00 0.00 -0.02 0.01 -0.02 21 6 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.14 -0.03 -0.13 22 6 0.01 0.00 -0.02 -0.00 -0.00 0.00 -0.11 0.01 0.17 23 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.02 24 6 -0.01 0.00 0.01 0.00 0.00 -0.00 0.15 -0.03 -0.13 25 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.10 0.01 0.16 26 6 -0.05 -0.03 -0.03 -0.00 -0.03 -0.00 0.00 0.01 -0.00 27 6 0.02 -0.04 0.12 0.01 0.03 -0.05 0.00 -0.01 0.00 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 -0.12 0.01 -0.03 0.06 -0.00 0.00 -0.01 30 6 0.01 -0.01 0.03 0.00 0.01 -0.01 0.00 -0.00 0.00 31 6 0.01 -0.00 0.02 0.00 0.01 -0.01 -0.00 -0.00 0.00 32 1 -0.02 -0.15 0.15 0.02 0.03 -0.02 -0.01 -0.06 0.06 33 1 0.01 -0.05 0.06 0.02 0.01 0.01 -0.03 -0.05 0.04 34 1 -0.20 0.10 0.05 0.13 -0.08 -0.01 0.01 -0.01 0.00 35 1 -0.26 -0.26 -0.07 -0.29 -0.24 -0.11 -0.01 -0.02 0.01 36 1 -0.03 0.03 -0.02 -0.07 0.03 -0.04 0.10 -0.03 0.02 37 1 0.00 0.01 0.00 0.00 0.01 -0.02 0.05 0.06 -0.43 38 1 0.01 -0.00 -0.02 -0.01 0.00 0.00 -0.40 0.14 0.12 39 1 -0.01 0.01 0.01 0.00 -0.00 -0.01 0.08 0.06 -0.41 40 1 0.00 -0.01 -0.00 0.00 0.01 0.00 -0.43 0.15 0.10 41 1 -0.15 -0.16 0.27 0.04 -0.01 -0.18 0.01 0.01 0.02 42 1 -0.03 0.10 -0.11 0.01 -0.02 0.06 -0.02 0.01 -0.01 43 1 -0.17 -0.07 0.31 0.08 0.01 -0.16 -0.00 -0.00 0.02 44 1 0.10 0.01 -0.17 -0.13 -0.15 -0.00 0.06 0.08 0.03 45 1 -0.27 -0.10 0.01 0.04 -0.12 -0.10 0.01 0.01 0.00 46 1 0.00 -0.12 -0.21 -0.15 -0.38 -0.12 -0.02 0.01 0.05 47 1 -0.06 -0.01 -0.16 -0.11 0.37 0.30 0.00 0.06 0.08 48 1 -0.06 0.26 0.13 -0.24 -0.28 -0.16 -0.01 -0.07 -0.03 76 77 78 A A A Frequencies -- 1040.5957 1063.5439 1078.0998 Red. masses -- 3.4751 2.3645 2.2540 Frc consts -- 2.2171 1.5758 1.5436 IR Inten -- 76.8150 28.9504 72.9467 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 0.00 0.01 -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 -0.06 0.03 -0.02 0.01 -0.01 -0.00 5 7 0.01 0.02 -0.06 -0.02 -0.00 -0.02 -0.01 -0.00 -0.00 6 7 0.11 -0.15 0.22 -0.01 0.03 -0.04 -0.00 0.01 -0.01 7 7 -0.02 0.02 -0.03 0.01 -0.00 0.01 0.00 -0.00 0.00 8 7 -0.01 0.00 0.01 0.01 0.01 -0.03 -0.15 0.01 0.11 9 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 -0.06 -0.04 0.00 0.03 0.02 -0.00 0.01 0.00 -0.00 11 6 -0.01 0.15 -0.16 0.00 -0.06 0.07 0.00 -0.02 0.02 12 6 -0.04 -0.08 0.05 -0.02 0.03 -0.07 0.00 -0.01 -0.04 13 6 0.11 0.13 0.01 0.11 0.02 0.10 0.01 0.08 0.06 14 6 -0.04 0.01 -0.02 -0.02 0.02 -0.05 -0.02 -0.04 -0.01 15 6 -0.02 -0.04 0.05 -0.03 -0.06 0.08 -0.01 0.01 0.02 16 6 0.03 -0.00 -0.05 0.04 0.00 -0.09 0.13 0.01 -0.09 17 6 0.01 -0.00 -0.00 -0.01 -0.01 0.02 0.06 0.00 -0.06 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 0.01 -0.01 0.01 0.05 -0.03 0.04 -0.07 0.04 -0.06 21 6 0.04 -0.01 -0.04 0.03 -0.01 -0.02 -0.02 0.01 0.02 22 6 -0.03 0.01 0.03 -0.01 0.01 -0.02 0.00 -0.01 0.03 23 6 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 24 6 0.03 -0.00 -0.03 -0.02 0.01 -0.01 0.05 -0.02 0.00 25 6 -0.03 0.00 0.04 -0.02 0.00 0.03 0.02 0.00 -0.04 26 6 -0.03 -0.03 -0.03 0.02 -0.06 0.08 -0.00 -0.03 0.03 27 6 0.01 0.00 0.03 -0.05 0.06 -0.05 -0.01 0.02 -0.02 28 6 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 -0.00 29 6 -0.01 0.01 -0.03 0.02 -0.04 0.07 0.01 -0.02 0.03 30 6 0.00 -0.00 0.01 -0.04 0.05 -0.05 -0.01 0.02 -0.02 31 6 0.00 0.00 0.01 0.03 -0.02 -0.00 0.01 -0.00 0.00 32 1 0.05 0.27 -0.26 0.00 -0.03 0.05 0.00 -0.01 0.02 33 1 0.15 0.31 -0.25 -0.06 -0.12 0.10 -0.01 -0.03 0.03 34 1 -0.10 0.04 0.01 0.09 -0.04 -0.03 0.08 -0.08 -0.02 35 1 -0.12 -0.12 -0.05 0.04 0.04 -0.19 -0.19 -0.18 0.20 36 1 -0.01 0.01 -0.01 -0.25 0.11 -0.09 0.69 -0.29 0.25 37 1 0.01 0.02 -0.13 0.00 0.04 -0.14 0.02 -0.07 0.20 38 1 -0.12 0.05 0.01 -0.07 0.04 -0.04 0.03 -0.02 0.04 39 1 0.01 0.03 -0.11 -0.04 0.03 -0.08 0.08 -0.05 0.10 40 1 -0.14 0.05 0.03 -0.11 0.05 0.02 0.09 -0.03 -0.03 41 1 -0.07 -0.08 0.06 0.06 0.04 -0.28 0.05 0.00 -0.15 42 1 -0.00 0.03 -0.02 0.23 -0.14 0.05 0.07 -0.04 0.02 43 1 -0.05 -0.03 0.07 0.03 0.05 -0.18 0.03 0.02 -0.09 44 1 -0.12 -0.27 -0.20 -0.16 -0.13 0.06 -0.05 -0.08 -0.01 45 1 -0.21 -0.00 0.06 0.21 -0.06 -0.09 0.04 -0.05 -0.05 46 1 0.04 -0.01 -0.14 0.08 0.03 -0.19 0.01 0.06 0.05 47 1 -0.02 -0.10 -0.21 -0.02 -0.17 -0.30 0.00 -0.01 -0.00 48 1 0.01 0.26 0.13 0.04 0.40 0.21 0.03 0.03 0.02 79 80 81 A A A Frequencies -- 1112.2051 1122.5928 1134.8779 Red. masses -- 1.6911 2.3023 2.0828 Frc consts -- 1.2325 1.7094 1.5805 IR Inten -- 17.0163 12.7888 12.2058 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 -0.02 0.01 0.01 -0.00 0.00 0.00 0.01 -0.00 -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 0.01 -0.01 0.02 0.00 0.01 -0.06 0.04 -0.02 5 7 0.01 -0.01 0.00 0.00 -0.00 0.02 -0.02 0.02 -0.04 6 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.01 0.01 7 7 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 8 7 0.03 -0.02 0.02 0.02 -0.02 0.06 0.06 -0.03 0.03 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 10 6 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.01 0.01 -0.00 11 6 -0.00 0.02 -0.02 0.00 0.01 -0.02 -0.00 -0.04 0.04 12 6 -0.01 0.02 0.05 0.00 0.01 0.02 -0.01 0.03 0.00 13 6 0.07 -0.02 -0.08 -0.08 -0.10 -0.04 0.15 -0.04 0.01 14 6 -0.02 -0.04 -0.02 -0.02 0.23 0.00 -0.04 -0.06 -0.08 15 6 0.01 0.04 -0.01 0.05 -0.14 0.03 -0.01 0.06 0.02 16 6 -0.05 -0.00 0.08 -0.02 -0.05 0.02 -0.07 -0.00 0.10 17 6 -0.00 0.01 -0.02 0.01 0.01 -0.05 -0.01 0.02 -0.05 18 6 -0.01 0.01 -0.02 -0.03 0.01 0.01 -0.02 0.00 0.00 19 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.01 20 6 -0.02 0.01 -0.01 -0.04 0.02 -0.01 -0.04 0.02 0.01 21 6 -0.00 0.00 0.00 0.01 -0.01 0.00 0.03 -0.02 0.00 22 6 0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.01 0.01 -0.03 23 6 -0.00 -0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 0.03 24 6 0.01 -0.01 -0.00 0.03 -0.01 0.00 0.05 -0.02 0.01 25 6 0.00 0.00 -0.01 0.00 0.01 -0.03 -0.00 0.01 -0.05 26 6 0.03 -0.03 0.03 0.01 0.02 0.00 -0.01 -0.00 -0.02 27 6 -0.07 0.06 -0.04 -0.01 0.00 -0.01 0.01 -0.02 0.04 28 6 -0.01 -0.00 0.02 0.00 -0.00 -0.00 0.00 -0.00 0.00 29 6 0.05 -0.03 0.01 0.00 -0.00 0.00 -0.02 0.02 -0.01 30 6 -0.07 0.04 -0.00 -0.00 0.00 0.00 0.02 -0.01 -0.00 31 6 0.05 -0.04 0.02 0.01 -0.01 -0.01 -0.02 0.01 -0.01 32 1 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 0.02 0.04 -0.02 33 1 0.02 0.03 -0.03 0.03 0.04 -0.04 -0.09 -0.11 0.08 34 1 -0.14 0.08 0.01 0.06 -0.01 0.00 -0.05 0.04 -0.01 35 1 0.00 -0.04 -0.10 0.10 0.29 -0.27 0.10 0.01 -0.37 36 1 0.09 -0.04 0.03 0.32 -0.11 0.11 0.22 -0.10 0.06 37 1 0.01 -0.01 0.05 0.06 -0.05 0.15 0.11 -0.09 0.24 38 1 -0.00 -0.00 0.01 -0.10 0.05 -0.02 -0.23 0.11 -0.07 39 1 0.02 -0.01 0.03 0.07 -0.06 0.14 0.13 -0.12 0.28 40 1 0.03 -0.01 -0.01 -0.06 0.04 -0.04 -0.21 0.11 -0.09 41 1 -0.04 0.06 -0.11 -0.00 0.03 0.02 -0.08 -0.04 0.17 42 1 0.68 -0.36 -0.05 0.03 -0.02 -0.00 -0.31 0.17 0.01 43 1 -0.29 0.01 0.37 -0.03 -0.00 0.05 0.12 0.00 -0.17 44 1 0.03 0.05 -0.01 0.09 0.13 0.05 -0.17 -0.19 -0.04 45 1 -0.08 -0.04 0.02 -0.05 -0.00 0.01 0.18 0.16 0.06 46 1 -0.03 -0.00 0.06 0.03 -0.30 -0.43 -0.01 0.06 0.06 47 1 0.01 0.08 0.10 -0.10 0.00 -0.26 0.02 0.03 0.04 48 1 -0.03 -0.10 -0.05 -0.11 0.29 0.14 -0.01 -0.01 0.00 82 83 84 A A A Frequencies -- 1142.2064 1158.2724 1171.3488 Red. masses -- 1.4737 1.6805 1.8451 Frc consts -- 1.1328 1.3284 1.4916 IR Inten -- 6.9070 41.6736 23.1370 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 -0.00 3 9 -0.00 0.00 0.00 -0.03 0.01 0.02 0.00 -0.00 -0.00 4 8 -0.03 0.02 -0.01 -0.01 0.01 0.01 -0.01 0.01 -0.00 5 7 -0.01 0.01 -0.02 -0.04 0.03 -0.05 -0.06 -0.04 0.01 6 7 0.00 -0.00 0.01 0.02 -0.01 0.02 -0.02 -0.00 -0.01 7 7 0.00 -0.00 0.00 0.01 0.00 0.00 0.00 -0.06 0.07 8 7 0.01 -0.02 0.06 -0.03 0.01 -0.01 -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 -0.11 0.07 -0.13 11 6 -0.00 -0.01 0.02 0.00 -0.05 0.06 0.09 -0.05 0.10 12 6 -0.00 0.02 0.01 0.01 0.00 -0.01 0.04 0.03 0.00 13 6 0.06 -0.03 -0.00 -0.01 -0.04 0.06 0.01 -0.02 -0.01 14 6 -0.03 0.02 -0.04 -0.02 0.02 0.03 -0.01 -0.00 0.01 15 6 0.01 0.00 0.02 0.02 -0.02 -0.01 0.01 0.00 -0.00 16 6 -0.02 -0.01 0.05 0.04 0.00 -0.05 0.01 0.00 -0.01 17 6 0.01 0.00 -0.02 0.00 -0.00 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 0.02 -0.06 0.01 -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 -0.00 -0.03 -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 -0.01 -0.00 0.05 -0.12 0.00 0.00 0.00 27 6 -0.00 -0.00 0.01 0.02 -0.00 -0.03 0.00 -0.00 0.00 28 6 0.00 -0.00 0.00 0.05 -0.02 -0.03 -0.01 0.00 0.00 29 6 -0.01 0.01 -0.00 0.03 -0.00 -0.03 -0.00 0.00 -0.00 30 6 0.01 -0.00 -0.00 -0.01 -0.02 0.05 0.00 0.00 -0.00 31 6 -0.00 0.00 -0.00 -0.02 0.02 -0.01 -0.01 0.00 0.00 32 1 0.01 0.02 -0.01 0.04 0.07 -0.05 -0.01 0.40 -0.43 33 1 -0.04 -0.05 0.03 -0.11 -0.15 0.11 0.61 0.41 -0.12 34 1 0.00 0.01 -0.01 0.16 -0.09 -0.02 -0.01 0.01 -0.00 35 1 0.04 0.04 -0.20 -0.06 -0.01 0.12 -0.02 -0.01 0.03 36 1 0.12 -0.04 0.04 -0.02 0.01 -0.00 -0.00 -0.00 0.00 37 1 -0.15 0.11 -0.27 -0.00 0.00 -0.01 -0.00 0.00 -0.00 38 1 0.35 -0.17 0.15 -0.00 0.00 -0.01 -0.00 0.00 -0.00 39 1 -0.15 0.15 -0.41 -0.00 -0.00 0.01 -0.00 0.00 -0.00 40 1 0.51 -0.24 0.14 -0.04 0.02 -0.00 -0.00 0.00 -0.00 41 1 -0.04 -0.01 0.08 -0.20 -0.03 0.35 0.01 0.00 -0.01 42 1 -0.11 0.06 0.01 0.21 -0.10 -0.05 -0.00 0.00 -0.00 43 1 0.04 0.00 -0.06 -0.27 -0.06 0.50 0.01 0.00 -0.03 44 1 -0.06 -0.07 -0.02 -0.16 -0.25 -0.08 0.07 0.06 0.00 45 1 0.08 0.08 0.04 0.24 0.33 0.12 0.07 0.06 0.02 46 1 0.00 -0.03 -0.06 -0.02 -0.08 -0.04 -0.01 -0.02 0.00 47 1 -0.02 0.02 -0.03 -0.02 0.04 0.02 -0.00 0.02 0.02 48 1 -0.03 0.05 0.03 -0.04 -0.01 -0.01 -0.01 -0.01 -0.01 85 86 87 A A A Frequencies -- 1186.6662 1200.6402 1211.7818 Red. masses -- 2.5535 1.2089 1.7463 Frc consts -- 2.1186 1.0267 1.5108 IR Inten -- 11.1316 6.9570 120.4244 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 0.00 -0.00 0.00 0.00 -0.04 0.01 0.02 3 9 -0.03 0.01 0.02 -0.00 0.00 0.00 -0.04 0.01 0.03 4 8 0.03 -0.04 0.01 -0.00 0.00 0.00 -0.04 0.02 -0.00 5 7 0.01 -0.01 0.04 0.00 -0.00 0.00 0.04 -0.04 0.06 6 7 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.01 0.01 -0.02 7 7 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.02 0.00 -0.01 8 7 0.06 -0.03 0.03 0.00 -0.00 0.01 -0.02 0.01 -0.01 9 7 -0.00 0.00 -0.00 0.02 -0.01 0.02 -0.00 0.00 -0.00 10 6 -0.02 0.00 -0.01 -0.00 -0.00 -0.00 -0.02 -0.01 -0.00 11 6 0.01 0.01 -0.01 0.00 0.00 -0.00 -0.00 0.04 -0.04 12 6 0.02 -0.04 -0.07 -0.00 0.00 -0.00 -0.02 0.03 -0.01 13 6 -0.13 0.13 0.15 0.00 0.00 0.00 0.07 -0.04 0.03 14 6 0.10 -0.04 -0.12 0.00 -0.00 -0.01 -0.05 -0.02 0.03 15 6 -0.09 0.02 0.04 -0.00 0.00 0.00 0.03 0.01 -0.01 16 6 -0.07 -0.00 0.08 -0.00 -0.00 0.01 0.03 0.01 -0.03 17 6 -0.00 0.01 -0.02 -0.01 0.01 -0.01 -0.00 0.00 0.00 18 6 -0.00 0.00 -0.00 -0.02 0.01 -0.02 -0.00 -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 0.01 -0.01 0.02 -0.01 0.00 0.01 -0.01 0.01 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 0.04 -0.02 -0.00 -0.00 0.00 -0.01 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 -0.01 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 0.02 -0.07 0.00 -0.00 -0.00 0.07 -0.03 -0.01 27 6 0.03 0.00 -0.04 -0.00 0.00 -0.00 -0.04 0.03 -0.02 28 6 0.04 -0.01 -0.03 0.00 -0.00 -0.00 0.07 -0.02 -0.05 29 6 0.02 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.01 0.02 30 6 -0.00 -0.01 0.03 -0.00 0.00 -0.00 -0.02 0.02 -0.03 31 6 0.01 0.01 -0.03 0.00 -0.00 -0.00 0.09 -0.03 -0.04 32 1 -0.03 -0.03 0.00 -0.00 -0.01 0.01 -0.06 -0.14 0.11 33 1 0.13 0.12 -0.06 0.01 0.01 -0.01 0.15 0.18 -0.11 34 1 0.27 -0.14 -0.02 0.02 -0.01 -0.00 0.21 -0.10 -0.03 35 1 0.24 0.03 -0.45 0.01 0.01 -0.03 0.00 0.06 0.08 36 1 0.05 -0.02 0.01 0.11 -0.04 0.05 0.03 -0.02 0.02 37 1 0.01 -0.01 0.04 -0.10 0.12 -0.41 0.00 -0.00 0.01 38 1 -0.03 0.01 0.00 0.57 -0.26 0.09 -0.04 0.02 -0.01 39 1 0.01 0.00 -0.02 0.10 -0.14 0.45 -0.02 0.02 -0.04 40 1 0.08 -0.03 0.01 -0.35 0.15 -0.03 0.01 -0.00 0.00 41 1 -0.08 -0.03 0.12 -0.02 -0.00 0.02 -0.38 -0.02 0.58 42 1 0.08 -0.04 -0.00 -0.01 0.00 0.00 -0.22 0.11 0.03 43 1 -0.16 -0.04 0.31 -0.00 0.00 0.00 -0.02 0.02 -0.03 44 1 0.09 0.09 0.06 0.01 0.01 0.01 0.07 0.19 0.12 45 1 -0.07 -0.18 -0.12 -0.01 -0.02 -0.01 -0.11 -0.33 -0.13 46 1 0.10 0.31 0.09 0.00 0.01 0.00 -0.04 -0.09 0.00 47 1 0.05 -0.22 -0.14 0.00 -0.00 -0.00 -0.00 0.07 0.06 48 1 0.18 0.13 0.07 0.00 0.00 0.00 -0.06 -0.04 -0.02 88 89 90 A A A Frequencies -- 1226.1924 1230.7572 1235.0904 Red. masses -- 2.0193 2.0606 2.6312 Frc consts -- 1.7888 1.8390 2.3649 IR Inten -- 36.1557 7.3812 14.4924 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 -0.00 0.01 -0.01 0.01 0.01 -0.00 0.00 2 9 -0.05 0.02 0.03 0.01 -0.00 -0.01 -0.06 0.02 0.04 3 9 -0.01 0.00 0.01 0.00 -0.00 -0.00 -0.01 0.00 0.00 4 8 0.03 -0.01 -0.00 -0.00 -0.00 0.00 0.05 -0.02 -0.00 5 7 0.03 0.05 -0.02 0.07 0.02 0.02 -0.10 0.00 -0.05 6 7 -0.06 -0.03 -0.01 -0.07 -0.02 -0.02 0.08 0.01 0.03 7 7 0.06 -0.03 0.06 0.04 -0.03 0.05 -0.03 0.03 -0.05 8 7 -0.01 -0.00 0.02 0.02 0.01 -0.06 0.02 0.01 -0.05 9 7 -0.01 0.00 -0.01 0.02 -0.01 0.02 0.01 -0.01 0.01 10 6 0.01 0.03 -0.02 0.00 0.02 -0.02 0.00 -0.02 0.02 11 6 0.01 0.00 -0.00 0.01 0.03 -0.03 -0.00 -0.05 0.06 12 6 -0.01 -0.03 0.03 -0.04 -0.02 -0.00 0.06 0.01 0.02 13 6 -0.07 0.04 -0.05 0.01 0.00 0.02 -0.09 0.05 -0.07 14 6 0.03 0.01 -0.01 -0.00 -0.02 0.03 0.04 -0.01 0.02 15 6 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.01 16 6 0.00 -0.01 0.02 -0.02 0.01 -0.02 -0.03 0.00 0.01 17 6 0.04 -0.02 0.03 -0.10 0.05 -0.05 -0.07 0.03 -0.04 18 6 0.03 -0.00 -0.02 -0.06 0.01 0.04 -0.04 0.01 0.02 19 6 -0.00 0.00 -0.00 0.01 -0.00 0.01 0.01 -0.00 0.00 20 6 -0.04 0.03 -0.05 0.09 -0.06 0.11 0.07 -0.04 0.08 21 6 -0.01 0.01 -0.00 0.03 -0.02 0.01 0.03 -0.01 0.01 22 6 0.01 -0.01 0.02 -0.02 0.02 -0.05 -0.01 0.01 -0.04 23 6 0.02 -0.01 0.01 -0.05 0.03 -0.04 -0.03 0.02 -0.03 24 6 0.02 -0.01 0.01 -0.06 0.03 -0.02 -0.04 0.02 -0.01 25 6 -0.02 0.01 -0.01 0.04 -0.02 0.04 0.03 -0.02 0.03 26 6 0.03 -0.03 0.03 -0.01 0.01 -0.01 0.01 -0.02 0.04 27 6 -0.05 0.03 -0.01 0.01 -0.01 0.00 -0.05 0.03 -0.01 28 6 0.03 -0.01 -0.01 -0.00 0.00 0.00 0.03 -0.01 -0.00 29 6 -0.01 -0.01 0.04 0.00 0.00 -0.01 -0.01 -0.01 0.05 30 6 0.00 0.02 -0.05 0.00 -0.00 0.01 0.01 0.01 -0.05 31 6 0.14 -0.05 -0.06 -0.03 0.01 0.01 0.15 -0.05 -0.08 32 1 0.15 0.45 -0.40 0.12 0.36 -0.32 -0.08 -0.27 0.24 33 1 -0.36 -0.34 0.17 -0.29 -0.23 0.10 0.22 0.14 -0.04 34 1 -0.12 0.06 0.02 0.03 -0.01 0.00 -0.31 0.16 0.05 35 1 -0.01 -0.03 0.02 0.05 0.04 -0.00 0.02 -0.04 0.01 36 1 -0.23 0.11 -0.11 0.50 -0.23 0.25 0.34 -0.15 0.18 37 1 -0.00 -0.00 0.05 0.01 0.00 -0.09 0.01 0.00 -0.06 38 1 0.05 -0.03 0.03 -0.10 0.06 -0.08 -0.07 0.04 -0.05 39 1 0.05 -0.04 0.09 -0.11 0.09 -0.19 -0.08 0.06 -0.13 40 1 -0.03 0.02 -0.02 0.07 -0.04 0.05 0.04 -0.03 0.04 41 1 -0.15 0.02 0.16 0.04 -0.00 -0.04 -0.05 0.03 0.00 42 1 -0.21 0.09 0.06 0.04 -0.02 -0.01 -0.24 0.10 0.07 43 1 -0.02 0.01 -0.01 -0.01 -0.00 0.02 -0.06 -0.00 0.08 44 1 -0.03 -0.10 -0.11 0.02 0.07 0.04 -0.05 -0.19 -0.16 45 1 -0.02 0.06 0.05 -0.10 -0.16 -0.05 0.15 0.33 0.13 46 1 0.02 0.04 0.00 -0.01 -0.01 0.02 0.02 0.06 0.04 47 1 0.00 -0.03 -0.03 0.01 0.00 0.03 0.01 -0.04 -0.01 48 1 0.03 0.02 0.01 -0.01 -0.02 -0.02 0.04 -0.02 -0.01 91 92 93 A A A Frequencies -- 1244.3015 1264.4970 1309.1088 Red. masses -- 2.6685 1.4770 3.4335 Frc consts -- 2.4342 1.3914 3.4669 IR Inten -- 6.8028 25.0888 30.9160 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 0.02 -0.01 -0.02 3 9 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.05 0.01 0.03 4 8 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.01 5 7 0.00 0.00 0.00 0.03 -0.01 0.02 -0.14 -0.05 -0.01 6 7 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.14 -0.08 0.02 7 7 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.05 0.11 -0.14 8 7 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 -0.00 -0.00 9 7 -0.08 0.05 -0.07 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 0.00 0.00 -0.00 -0.01 0.00 -0.01 0.24 -0.02 0.14 11 6 0.00 0.00 -0.00 -0.00 0.01 -0.01 0.01 -0.03 0.03 12 6 -0.00 -0.00 -0.00 -0.02 0.01 -0.01 0.06 -0.00 -0.01 13 6 -0.00 0.00 0.00 0.05 -0.03 0.02 0.02 0.02 -0.01 14 6 0.00 -0.01 0.00 -0.04 -0.02 0.01 -0.01 -0.02 -0.01 15 6 -0.00 0.00 -0.00 0.02 0.00 0.00 0.01 0.00 0.00 16 6 -0.01 0.00 0.00 0.02 0.00 -0.02 -0.00 0.00 -0.00 17 6 -0.04 0.02 -0.02 0.01 -0.01 0.00 0.00 -0.00 -0.00 18 6 -0.02 0.01 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.01 19 6 -0.03 0.02 -0.03 -0.00 -0.00 0.00 -0.00 0.00 -0.00 20 6 0.05 -0.03 0.03 -0.01 0.01 -0.01 -0.01 0.00 0.00 21 6 -0.10 0.05 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 22 6 0.05 -0.03 0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 23 6 0.21 -0.13 0.20 -0.00 0.00 -0.00 0.00 -0.00 -0.00 24 6 0.01 -0.02 0.05 0.00 -0.00 -0.00 0.00 -0.00 -0.00 25 6 -0.00 0.02 -0.09 -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 -0.02 -0.02 0.07 27 6 0.00 0.00 -0.00 -0.01 -0.00 0.02 0.02 -0.01 -0.01 28 6 0.00 -0.00 0.00 0.04 -0.04 0.04 0.11 -0.04 -0.05 29 6 0.00 -0.00 0.00 0.03 -0.03 0.03 0.04 -0.01 -0.03 30 6 0.00 -0.00 -0.00 0.04 -0.01 -0.02 -0.05 0.04 -0.01 31 6 0.00 0.00 -0.01 0.02 0.04 -0.12 -0.05 0.01 0.05 32 1 0.00 0.01 -0.01 -0.02 -0.02 0.01 0.43 0.45 -0.27 33 1 -0.00 -0.00 0.00 0.02 0.03 -0.02 0.20 0.15 -0.05 34 1 -0.03 0.01 0.00 -0.02 0.01 0.00 -0.09 0.05 0.01 35 1 0.03 0.02 -0.02 0.08 0.14 0.00 0.05 0.08 0.02 36 1 0.22 -0.09 0.12 -0.04 0.01 -0.02 0.00 -0.00 -0.00 37 1 -0.26 0.20 -0.51 0.00 -0.00 0.02 -0.00 0.01 -0.02 38 1 -0.06 0.03 0.01 0.01 -0.01 0.01 -0.00 0.00 0.00 39 1 -0.06 0.08 -0.25 0.01 -0.01 0.02 0.01 -0.01 0.02 40 1 -0.49 0.25 -0.18 0.01 -0.01 0.00 0.03 -0.01 0.00 41 1 0.01 0.00 -0.02 0.29 0.04 -0.49 0.03 -0.01 -0.03 42 1 -0.01 0.01 0.00 -0.38 0.19 0.07 -0.12 0.08 -0.03 43 1 -0.01 -0.00 0.02 -0.28 -0.08 0.55 -0.09 0.04 0.04 44 1 0.00 0.00 0.00 -0.01 0.03 0.03 0.28 0.34 0.11 45 1 -0.00 -0.00 -0.00 -0.00 -0.11 -0.04 -0.02 0.01 -0.01 46 1 -0.00 0.00 0.01 -0.02 -0.06 -0.01 -0.00 -0.02 0.00 47 1 0.00 -0.00 0.01 -0.01 0.05 0.03 -0.01 0.02 0.01 48 1 0.00 -0.01 -0.00 -0.05 -0.01 -0.00 -0.02 0.01 0.01 94 95 96 A A A Frequencies -- 1310.7499 1317.9599 1320.1174 Red. masses -- 4.6653 1.5451 1.4737 Frc consts -- 4.7225 1.5813 1.5131 IR Inten -- 14.9682 0.4331 18.3578 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 0.06 -0.02 -0.04 -0.00 0.00 0.00 0.01 -0.00 -0.01 3 9 -0.12 0.04 0.07 0.00 -0.00 -0.00 -0.01 0.00 0.01 4 8 0.02 0.01 -0.02 -0.02 0.01 0.01 0.02 -0.01 -0.01 5 7 0.04 0.02 -0.01 -0.00 -0.01 0.00 -0.00 0.02 -0.01 6 7 0.08 0.04 -0.00 -0.02 -0.01 -0.00 0.03 0.01 0.00 7 7 0.03 -0.05 0.07 -0.01 0.01 -0.01 0.01 -0.01 0.02 8 7 0.01 -0.00 -0.00 -0.01 -0.01 0.05 -0.00 -0.01 0.03 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 -0.11 0.01 -0.07 0.02 -0.00 0.01 -0.03 0.00 -0.02 11 6 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 12 6 -0.02 0.01 0.01 0.01 0.02 0.01 -0.01 -0.04 -0.02 13 6 -0.01 -0.03 -0.06 0.02 -0.04 -0.01 -0.02 0.06 0.01 14 6 0.05 0.07 0.01 0.04 0.05 0.01 -0.07 -0.08 -0.04 15 6 -0.03 -0.00 -0.01 -0.03 0.01 -0.01 0.05 -0.01 0.02 16 6 -0.01 -0.00 0.01 0.00 -0.01 0.02 0.01 0.00 0.00 17 6 -0.00 0.00 -0.00 -0.05 0.01 0.01 -0.02 0.00 0.01 18 6 -0.00 -0.00 0.01 0.03 0.02 -0.09 0.02 0.01 -0.03 19 6 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 20 6 -0.01 0.00 0.00 0.10 -0.03 -0.06 0.04 -0.01 -0.04 21 6 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.01 22 6 0.00 -0.00 0.00 -0.03 0.02 -0.02 -0.02 0.01 -0.01 23 6 0.00 -0.00 0.00 -0.05 0.01 0.03 -0.03 0.01 0.02 24 6 0.00 -0.00 -0.00 -0.01 -0.00 0.03 -0.00 -0.00 0.01 25 6 -0.00 0.00 -0.00 0.03 -0.02 0.02 0.02 -0.01 0.01 26 6 -0.05 -0.04 0.19 0.01 0.00 -0.01 -0.02 -0.00 0.02 27 6 0.04 -0.02 -0.02 -0.01 0.00 0.01 0.02 -0.00 -0.01 28 6 0.29 -0.11 -0.14 -0.01 -0.00 0.01 0.03 -0.01 -0.02 29 6 0.11 -0.03 -0.09 0.00 -0.00 0.00 0.00 0.00 -0.01 30 6 -0.14 0.09 -0.04 0.01 -0.00 -0.00 -0.02 0.01 0.00 31 6 -0.12 0.02 0.13 0.00 0.01 -0.02 -0.01 -0.01 0.03 32 1 -0.20 -0.20 0.12 0.04 0.04 -0.02 -0.05 -0.05 0.02 33 1 -0.12 -0.09 0.04 0.03 0.02 -0.01 -0.04 -0.04 0.02 34 1 -0.27 0.14 0.02 0.16 -0.09 -0.02 -0.22 0.10 0.02 35 1 -0.24 -0.38 -0.08 -0.21 -0.34 -0.12 0.36 0.61 0.20 36 1 0.02 0.00 0.01 -0.05 0.01 0.02 -0.04 0.00 -0.00 37 1 -0.00 0.01 -0.02 0.12 -0.14 0.43 0.07 -0.08 0.26 38 1 -0.00 0.00 0.00 0.26 -0.12 0.03 0.18 -0.08 0.03 39 1 0.01 -0.00 0.01 -0.13 0.14 -0.39 -0.07 0.08 -0.23 40 1 0.02 -0.01 0.00 -0.42 0.19 -0.05 -0.23 0.10 -0.03 41 1 0.10 -0.01 -0.08 0.02 0.01 -0.04 -0.02 -0.02 0.04 42 1 -0.29 0.19 -0.08 -0.05 0.02 0.01 0.05 -0.02 -0.02 43 1 -0.22 0.10 0.06 -0.02 -0.01 0.05 0.02 0.02 -0.06 44 1 -0.12 -0.14 -0.04 -0.02 -0.04 -0.03 0.05 0.07 0.06 45 1 -0.05 -0.02 -0.00 -0.01 -0.06 -0.02 0.01 0.10 0.03 46 1 0.03 0.09 0.02 0.01 0.06 -0.00 -0.00 -0.11 -0.04 47 1 0.02 -0.07 0.00 0.03 -0.09 -0.02 -0.06 0.15 0.01 48 1 0.10 -0.01 -0.02 0.08 -0.04 -0.02 -0.14 0.08 0.05 97 98 99 A A A Frequencies -- 1349.1982 1352.4695 1364.4891 Red. masses -- 3.0732 2.5370 1.4470 Frc consts -- 3.2960 2.7342 1.5873 IR Inten -- 6.9780 4.5264 5.2522 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 2 9 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 3 9 0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 4 8 0.02 -0.00 -0.01 0.02 -0.00 -0.01 -0.00 0.00 -0.01 5 7 0.10 -0.01 0.06 0.19 -0.01 0.10 0.04 0.02 0.04 6 7 -0.06 -0.01 -0.02 -0.10 -0.01 -0.04 -0.00 0.00 -0.00 7 7 -0.06 -0.00 -0.03 -0.12 -0.00 -0.06 -0.01 -0.01 0.00 8 7 0.02 0.03 -0.10 -0.01 -0.01 0.05 -0.00 0.00 -0.00 9 7 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 10 6 0.02 -0.00 0.02 0.04 -0.01 0.03 -0.01 0.00 -0.01 11 6 0.04 0.02 0.00 0.07 0.03 0.01 -0.00 0.01 -0.01 12 6 -0.03 0.01 -0.01 -0.06 0.02 -0.02 -0.09 -0.13 -0.07 13 6 -0.02 -0.01 0.01 -0.03 -0.00 -0.00 0.05 0.01 0.01 14 6 0.00 0.00 0.06 -0.00 0.00 -0.03 0.01 0.02 0.01 15 6 -0.01 -0.00 -0.02 0.01 -0.01 0.01 -0.01 0.01 0.01 16 6 0.00 0.01 -0.03 0.00 -0.01 0.02 0.00 -0.00 0.00 17 6 0.08 -0.01 -0.03 -0.04 0.01 0.02 -0.00 0.00 -0.00 18 6 -0.06 -0.05 0.22 0.03 0.02 -0.10 0.00 0.00 -0.00 19 6 0.01 -0.00 -0.02 -0.01 0.00 0.01 -0.00 0.00 0.00 20 6 -0.12 0.05 0.00 0.06 -0.02 -0.01 0.00 -0.00 -0.00 21 6 0.01 0.02 -0.10 -0.01 -0.01 0.05 -0.00 -0.00 0.00 22 6 0.01 -0.00 -0.01 -0.01 0.00 0.01 -0.00 0.00 0.00 23 6 -0.11 0.01 0.15 0.05 -0.01 -0.07 0.00 -0.00 -0.01 24 6 0.07 -0.02 -0.03 -0.03 0.01 0.02 -0.00 0.00 0.00 25 6 0.04 -0.01 -0.04 -0.02 0.00 0.02 -0.00 0.00 0.00 26 6 -0.01 0.01 -0.00 -0.02 0.00 0.01 0.01 -0.01 -0.01 27 6 0.01 -0.00 -0.01 0.01 -0.00 -0.01 -0.01 0.01 0.00 28 6 -0.00 0.00 -0.01 0.01 -0.00 -0.01 -0.00 -0.00 0.01 29 6 -0.01 0.01 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 30 6 0.01 -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 31 6 0.01 -0.01 0.00 0.00 -0.01 0.02 0.01 -0.01 -0.00 32 1 0.03 0.02 0.00 0.04 0.03 0.00 -0.03 -0.05 0.03 33 1 0.14 0.10 -0.04 0.25 0.18 -0.06 0.02 0.03 -0.02 34 1 -0.23 0.13 0.03 -0.20 0.10 0.02 -0.05 0.03 0.00 35 1 0.03 -0.06 -0.18 0.02 0.09 0.11 -0.10 -0.16 -0.04 36 1 0.07 -0.01 -0.04 -0.03 0.01 0.02 0.00 0.00 0.00 37 1 0.10 -0.08 0.20 -0.04 0.03 -0.07 -0.00 0.00 0.00 38 1 0.50 -0.22 0.07 -0.22 0.10 -0.03 -0.01 0.00 -0.00 39 1 -0.01 0.08 -0.35 0.00 -0.04 0.16 -0.00 -0.00 0.01 40 1 -0.02 0.02 -0.06 -0.00 -0.01 0.03 -0.00 0.00 0.00 41 1 -0.02 -0.01 0.05 -0.00 -0.01 0.02 -0.01 0.00 -0.01 42 1 0.06 -0.03 -0.00 0.04 -0.02 -0.01 -0.04 0.02 0.01 43 1 0.03 -0.00 -0.03 0.02 0.01 -0.04 -0.01 0.00 0.01 44 1 -0.23 -0.27 -0.07 -0.42 -0.52 -0.15 0.25 0.46 0.35 45 1 0.15 0.11 0.04 0.26 0.21 0.08 0.28 0.61 0.21 46 1 -0.01 0.02 0.08 0.03 0.01 -0.03 -0.03 -0.03 -0.05 47 1 0.02 -0.02 0.06 -0.03 0.05 -0.01 0.05 -0.09 -0.05 48 1 0.01 0.00 -0.02 -0.01 0.03 0.02 0.03 -0.08 -0.02 100 101 102 A A A Frequencies -- 1376.1124 1391.6853 1393.2552 Red. masses -- 1.8655 1.4187 3.2974 Frc consts -- 2.0814 1.6189 3.7713 IR Inten -- 6.2274 14.3755 14.2329 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 0.01 0.01 -0.00 0.00 -0.00 -0.01 0.01 -0.00 5 7 0.01 0.01 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 -0.01 -0.00 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 8 7 0.01 0.00 -0.01 0.00 -0.01 0.04 0.03 0.02 -0.10 9 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 10 6 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.00 11 6 0.01 -0.00 0.00 -0.01 -0.00 -0.01 -0.01 -0.00 -0.00 12 6 -0.01 -0.00 0.00 -0.01 -0.01 -0.01 -0.01 -0.00 -0.00 13 6 0.01 -0.01 -0.00 0.02 -0.00 -0.00 0.01 -0.01 0.01 14 6 0.05 0.01 -0.16 -0.01 0.01 0.02 0.04 0.02 -0.09 15 6 0.02 -0.01 0.05 -0.00 -0.11 -0.09 0.01 -0.08 -0.03 16 6 -0.07 0.00 0.08 -0.01 0.00 -0.02 -0.05 -0.00 0.06 17 6 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 0.02 -0.05 18 6 0.00 0.01 -0.03 0.02 0.01 -0.06 -0.04 -0.05 0.19 19 6 0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.00 0.01 20 6 -0.06 0.00 0.09 -0.02 -0.00 0.05 0.08 0.01 -0.18 21 6 0.01 0.00 -0.04 0.00 0.00 -0.02 -0.00 -0.01 0.06 22 6 0.05 -0.02 -0.02 0.04 -0.01 -0.01 -0.13 0.05 0.03 23 6 -0.07 0.01 0.08 -0.03 0.01 0.04 0.12 -0.02 -0.12 24 6 0.01 0.01 -0.05 -0.01 0.01 -0.03 0.02 -0.04 0.12 25 6 0.05 -0.02 -0.01 0.03 -0.01 -0.00 -0.11 0.04 0.00 26 6 0.03 -0.02 -0.00 0.01 -0.00 -0.00 0.04 -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 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.01 0.01 33 1 0.02 0.01 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 34 1 0.22 -0.11 -0.02 -0.03 0.00 -0.00 0.05 -0.02 -0.00 35 1 -0.27 -0.02 0.82 0.00 -0.03 -0.08 -0.20 -0.08 0.48 36 1 -0.01 0.00 -0.00 -0.04 0.02 -0.00 0.17 -0.06 0.03 37 1 -0.00 0.02 -0.09 -0.01 0.02 -0.06 0.04 -0.06 0.21 38 1 0.04 -0.01 -0.03 -0.03 0.02 -0.02 0.12 -0.07 0.08 39 1 0.00 0.02 -0.08 0.00 0.00 -0.01 -0.01 -0.00 0.03 40 1 0.05 -0.02 -0.02 0.02 -0.01 -0.00 -0.06 0.03 0.02 41 1 0.01 0.01 -0.05 -0.01 -0.00 0.00 -0.00 0.00 -0.01 42 1 -0.08 0.04 0.01 -0.01 0.00 0.00 -0.05 0.02 0.01 43 1 -0.03 0.00 0.03 -0.00 -0.00 0.01 -0.01 -0.00 0.03 44 1 -0.01 -0.01 -0.04 0.03 0.06 0.04 0.03 0.04 -0.01 45 1 0.06 0.02 0.01 0.03 0.07 0.02 0.04 0.00 0.00 46 1 0.08 0.00 -0.19 0.19 0.35 0.41 0.19 0.26 0.16 47 1 -0.08 0.08 -0.15 -0.20 0.33 0.41 -0.19 0.28 0.18 48 1 -0.01 0.00 0.05 0.01 0.52 0.11 0.01 0.34 0.10 103 104 105 A A A Frequencies -- 1403.4715 1406.0064 1439.5721 Red. masses -- 8.1911 5.4781 1.9637 Frc consts -- 9.5060 6.3805 2.3977 IR Inten -- 3.6568 19.9302 15.4698 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 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.01 3 9 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 4 8 -0.01 0.00 0.01 -0.02 0.00 0.02 -0.03 -0.01 0.05 5 7 -0.02 -0.06 0.07 0.00 0.08 -0.09 0.04 0.05 -0.02 6 7 -0.08 -0.09 0.05 0.12 0.12 -0.06 -0.02 -0.02 0.01 7 7 0.16 0.02 0.06 -0.21 -0.02 -0.08 -0.01 -0.00 -0.01 8 7 0.01 0.00 -0.01 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 0.10 0.15 -0.11 -0.14 -0.20 0.15 0.01 0.02 -0.02 11 6 -0.21 -0.03 -0.08 0.27 0.04 0.10 -0.01 -0.03 0.03 12 6 0.01 0.04 -0.02 -0.02 -0.04 0.02 -0.04 -0.03 0.04 13 6 0.02 -0.03 0.02 0.04 -0.01 -0.01 -0.03 0.08 -0.11 14 6 0.02 0.01 -0.06 0.00 0.01 -0.01 -0.01 -0.03 0.04 15 6 0.00 -0.01 0.01 0.00 -0.02 -0.02 0.01 0.00 -0.01 16 6 -0.02 0.00 0.02 -0.01 0.00 0.01 0.01 -0.01 -0.00 17 6 -0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 -0.00 -0.00 18 6 -0.00 -0.00 0.02 -0.00 -0.00 0.02 -0.01 -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 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 -0.00 -0.00 21 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.01 22 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 -0.01 23 6 0.01 -0.00 -0.01 0.01 -0.00 -0.01 0.00 -0.00 0.00 24 6 0.00 -0.00 0.01 0.00 -0.00 0.01 0.01 -0.00 0.01 25 6 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.01 26 6 -0.24 0.15 -0.05 -0.10 0.07 -0.03 0.08 -0.03 -0.05 27 6 0.11 0.04 -0.23 0.04 0.03 -0.11 -0.08 0.03 0.03 28 6 0.11 -0.17 0.25 0.05 -0.09 0.14 0.02 -0.05 0.08 29 6 -0.22 0.13 -0.02 -0.09 0.06 -0.01 0.07 -0.01 -0.06 30 6 0.10 0.03 -0.21 0.04 0.02 -0.11 -0.06 0.03 0.01 31 6 0.13 -0.17 0.25 0.06 -0.08 0.13 -0.01 -0.02 0.07 32 1 -0.00 -0.19 0.21 0.01 0.26 -0.28 -0.02 -0.07 0.06 33 1 0.04 0.21 -0.21 -0.07 -0.30 0.28 0.08 0.05 -0.01 34 1 0.11 -0.05 0.00 0.22 -0.11 -0.01 0.62 -0.33 -0.05 35 1 -0.13 -0.06 0.25 -0.06 -0.05 0.06 0.19 0.17 -0.17 36 1 0.02 -0.01 0.00 0.02 -0.01 0.00 0.00 -0.00 -0.01 37 1 0.00 -0.01 0.02 0.00 -0.01 0.02 0.00 0.00 -0.01 38 1 0.02 -0.01 0.01 0.02 -0.01 0.01 0.02 -0.01 -0.00 39 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.02 40 1 -0.01 0.00 0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 41 1 -0.04 0.02 -0.00 -0.02 0.02 -0.03 0.04 0.06 -0.21 42 1 0.08 -0.02 -0.06 -0.02 0.02 -0.03 -0.20 0.13 -0.04 43 1 -0.02 0.02 -0.01 -0.03 0.01 0.01 -0.02 0.05 -0.09 44 1 -0.02 -0.05 -0.11 0.11 0.19 0.15 0.06 -0.02 -0.31 45 1 0.22 0.00 -0.01 -0.30 -0.15 -0.04 0.23 0.02 0.07 46 1 0.04 0.04 -0.03 0.03 0.06 0.08 -0.04 -0.03 0.12 47 1 -0.04 0.04 -0.03 -0.04 0.06 0.07 0.02 -0.02 -0.02 48 1 -0.00 0.03 0.02 -0.01 0.10 0.02 -0.11 0.03 -0.00 106 107 108 A A A Frequencies -- 1454.9928 1461.4487 1478.5439 Red. masses -- 1.4840 3.6843 1.1771 Frc consts -- 1.8510 4.6363 1.5162 IR Inten -- 26.7685 16.7293 6.5173 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 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 3 9 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 4 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 5 7 -0.03 -0.06 0.04 -0.00 -0.00 0.00 0.03 0.05 -0.04 6 7 -0.00 0.01 -0.01 0.00 0.00 -0.00 -0.02 -0.03 0.02 7 7 0.02 -0.00 0.01 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 8 7 -0.00 0.00 -0.00 -0.00 -0.01 0.04 0.01 -0.00 0.01 9 7 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 10 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.03 -0.02 11 6 0.00 0.03 -0.03 0.00 0.00 -0.00 -0.01 -0.03 0.03 12 6 0.08 0.02 -0.05 -0.00 -0.00 -0.00 0.00 -0.01 0.01 13 6 -0.01 0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 14 6 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.02 15 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.03 0.02 -0.02 16 6 0.00 -0.00 0.01 0.01 -0.00 0.00 -0.01 0.00 -0.00 17 6 0.00 -0.00 -0.00 0.04 -0.02 0.02 -0.00 0.00 -0.00 18 6 -0.00 0.00 0.00 -0.04 0.04 -0.10 0.01 -0.00 0.00 19 6 0.00 -0.00 -0.00 0.02 -0.00 -0.02 -0.00 0.00 0.00 20 6 -0.00 -0.00 0.00 -0.02 -0.01 0.08 -0.00 0.00 -0.00 21 6 0.01 -0.00 0.01 0.15 -0.10 0.17 -0.00 0.00 -0.00 22 6 -0.00 0.00 -0.01 -0.13 0.09 -0.15 -0.00 0.00 0.00 23 6 -0.00 0.00 0.00 -0.06 0.02 0.04 0.00 -0.00 0.00 24 6 0.00 -0.00 0.01 0.14 -0.09 0.15 0.00 -0.00 -0.00 25 6 -0.00 0.00 -0.00 -0.14 0.09 -0.14 -0.00 0.00 -0.00 26 6 0.06 -0.01 -0.06 -0.02 0.00 0.02 0.01 -0.00 -0.00 27 6 -0.05 0.03 0.00 0.02 -0.01 -0.00 -0.00 0.00 -0.00 28 6 -0.00 -0.03 0.07 0.00 0.01 -0.02 -0.00 -0.00 0.01 29 6 0.04 -0.01 -0.03 -0.01 0.00 0.01 0.00 -0.00 -0.00 30 6 -0.03 0.02 -0.00 0.01 -0.01 -0.00 0.00 0.00 -0.00 31 6 -0.00 -0.01 0.04 0.00 0.00 -0.01 -0.00 -0.00 0.00 32 1 0.02 0.04 -0.03 0.00 0.00 -0.00 -0.01 -0.06 0.06 33 1 -0.06 -0.02 -0.01 -0.00 -0.00 0.00 0.06 0.03 0.01 34 1 0.01 -0.02 -0.01 -0.02 0.00 -0.00 -0.01 0.01 0.00 35 1 0.03 0.03 -0.02 0.00 0.00 -0.03 -0.01 0.06 0.10 36 1 -0.00 0.00 -0.00 -0.09 0.04 -0.06 0.01 -0.00 0.01 37 1 -0.00 0.00 -0.02 -0.02 0.12 -0.49 0.00 -0.00 0.01 38 1 0.01 -0.00 -0.00 0.31 -0.11 -0.10 0.01 -0.00 0.00 39 1 -0.00 0.00 -0.02 -0.01 0.11 -0.47 0.00 -0.00 0.01 40 1 0.01 -0.00 -0.00 0.32 -0.12 -0.07 0.01 -0.00 0.00 41 1 -0.01 0.04 -0.08 0.00 -0.01 0.03 -0.01 0.00 0.00 42 1 -0.15 0.09 -0.02 0.04 -0.03 0.01 -0.01 0.01 0.00 43 1 -0.02 0.03 -0.03 0.00 -0.01 0.01 -0.01 0.00 0.01 44 1 -0.32 -0.29 0.57 0.01 0.01 -0.00 -0.02 -0.00 0.11 45 1 -0.52 0.35 0.02 0.01 -0.00 0.00 -0.19 -0.03 -0.02 46 1 0.00 0.01 0.02 -0.00 -0.00 -0.01 -0.20 -0.31 -0.20 47 1 -0.01 0.01 -0.03 0.00 -0.00 0.02 0.26 -0.24 0.54 48 1 -0.03 -0.01 -0.00 0.02 0.01 0.00 0.49 0.26 0.06 109 110 111 A A A Frequencies -- 1479.5674 1484.0514 1490.3215 Red. masses -- 2.1257 1.1723 1.9232 Frc consts -- 2.7418 1.5212 2.5167 IR Inten -- 7.8522 5.0131 129.6863 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 0.01 3 9 0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.01 -0.00 0.01 4 8 0.01 -0.00 -0.00 -0.01 -0.00 0.01 -0.03 -0.00 0.04 5 7 -0.09 -0.15 0.11 -0.00 -0.01 0.01 -0.02 -0.05 0.04 6 7 0.05 0.07 -0.05 0.00 0.00 -0.00 0.01 0.02 -0.01 7 7 0.04 0.01 0.01 0.00 -0.00 0.00 0.01 0.00 0.00 8 7 0.01 -0.00 0.01 0.01 -0.00 0.00 -0.01 0.01 -0.03 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 6 -0.05 -0.07 0.05 -0.00 -0.00 0.00 -0.01 -0.01 0.01 11 6 0.01 0.09 -0.09 0.00 0.01 -0.01 0.00 0.03 -0.03 12 6 -0.01 0.04 -0.01 0.01 0.00 -0.01 0.02 0.00 -0.01 13 6 -0.01 0.01 0.02 0.00 0.01 -0.04 0.02 0.05 -0.14 14 6 -0.01 0.00 -0.01 0.02 0.01 -0.03 -0.02 -0.02 0.02 15 6 -0.02 0.01 -0.02 0.03 0.02 -0.03 -0.02 -0.01 0.01 16 6 -0.01 0.00 -0.01 -0.02 0.00 0.00 0.01 -0.02 0.02 17 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.02 -0.00 -0.01 18 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -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 0.03 -0.00 -0.04 -0.03 0.00 0.04 -0.08 0.00 0.11 27 6 -0.02 0.01 0.00 0.02 -0.01 0.00 0.05 -0.03 0.01 28 6 0.00 -0.02 0.04 0.00 0.02 -0.04 0.02 0.03 -0.10 29 6 0.02 -0.00 -0.02 -0.02 0.00 0.02 -0.06 0.01 0.05 30 6 -0.02 0.01 0.01 0.02 -0.01 -0.01 0.04 -0.02 -0.02 31 6 -0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 0.01 -0.04 32 1 0.03 0.17 -0.17 0.00 0.01 -0.01 0.01 0.04 -0.04 33 1 -0.18 -0.07 -0.03 -0.01 -0.00 -0.00 -0.04 -0.01 -0.01 34 1 -0.05 0.04 0.01 0.16 -0.09 -0.02 0.56 -0.29 -0.05 35 1 0.01 0.05 0.05 -0.04 -0.02 0.09 0.10 0.12 -0.06 36 1 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.02 37 1 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.01 38 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.01 0.00 39 1 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.00 40 1 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.03 0.02 0.00 41 1 0.00 0.02 -0.05 0.01 -0.02 0.03 0.04 -0.04 0.04 42 1 -0.06 0.04 -0.02 0.07 -0.05 0.02 0.16 -0.10 0.03 43 1 0.00 0.02 -0.04 0.00 -0.01 0.03 0.01 -0.03 0.05 44 1 0.05 -0.01 -0.36 -0.05 -0.05 0.07 -0.13 -0.14 0.13 45 1 0.57 0.04 0.03 -0.04 0.10 0.02 -0.04 0.30 0.08 46 1 -0.15 -0.21 -0.08 -0.30 -0.30 0.52 0.13 0.10 -0.29 47 1 0.18 -0.17 0.31 0.24 -0.33 -0.10 -0.09 0.16 0.18 48 1 0.26 0.18 0.04 -0.43 0.31 0.06 0.31 -0.10 -0.02 112 113 114 A A A Frequencies -- 1514.4300 1533.9115 1553.9383 Red. masses -- 3.6427 3.5339 8.3035 Frc consts -- 4.9223 4.8989 11.8136 IR Inten -- 6.4313 224.0196 28.7116 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 -0.04 0.01 0.02 0.00 -0.00 -0.00 3 9 -0.00 0.00 0.00 -0.04 0.01 0.02 -0.00 0.00 0.00 4 8 -0.00 -0.00 0.01 -0.01 0.00 0.01 0.00 0.00 -0.01 5 7 -0.00 -0.01 0.01 0.00 0.01 -0.01 0.02 0.02 -0.01 6 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.02 -0.01 7 7 0.00 -0.00 0.00 0.00 0.00 -0.00 0.03 0.02 -0.01 8 7 0.03 -0.02 0.05 0.00 -0.00 0.00 -0.29 0.17 -0.25 9 7 -0.02 0.01 -0.02 0.00 -0.00 0.00 -0.01 0.00 -0.00 10 6 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.02 -0.04 0.03 11 6 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.05 -0.03 0.01 12 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 13 6 -0.00 0.01 -0.02 0.03 -0.03 0.03 0.02 -0.01 0.03 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 0.05 -0.10 -0.00 0.00 0.00 0.34 -0.25 0.42 17 6 -0.21 0.06 0.01 0.00 -0.00 -0.00 -0.13 0.04 0.01 18 6 0.27 -0.09 0.01 -0.00 0.00 0.00 0.14 -0.03 -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 0.03 -0.01 -0.01 21 6 0.02 0.01 -0.09 0.00 -0.00 0.00 0.01 -0.01 0.04 22 6 -0.09 0.04 0.00 0.00 -0.00 -0.00 0.02 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 -0.11 -0.00 -0.00 0.00 0.02 0.02 -0.10 25 6 -0.16 0.07 -0.02 0.00 -0.00 -0.00 -0.07 0.02 0.02 26 6 -0.01 0.00 0.01 -0.11 0.11 -0.12 -0.00 -0.00 -0.01 27 6 0.00 -0.00 0.00 -0.06 -0.03 0.15 0.00 0.00 -0.00 28 6 0.00 0.00 -0.01 0.16 -0.06 -0.08 0.00 -0.00 0.00 29 6 -0.00 0.00 0.00 -0.05 0.06 -0.08 -0.00 0.00 -0.00 30 6 0.00 -0.00 -0.00 -0.11 -0.02 0.21 0.00 -0.00 0.00 31 6 0.00 -0.00 -0.00 0.19 -0.08 -0.08 -0.00 0.00 -0.00 32 1 0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 0.07 -0.07 33 1 -0.00 -0.00 -0.00 0.01 0.01 -0.01 0.06 0.07 -0.04 34 1 0.11 -0.05 -0.00 0.05 -0.02 0.00 -0.13 0.07 -0.00 35 1 0.01 -0.00 0.04 -0.06 -0.05 0.05 0.06 0.06 -0.37 36 1 0.15 -0.12 0.23 0.00 -0.00 -0.00 -0.03 -0.02 0.07 37 1 0.12 -0.11 0.24 -0.00 0.00 -0.00 -0.02 0.01 -0.06 38 1 0.37 -0.18 0.09 -0.00 0.00 -0.00 0.07 -0.02 -0.03 39 1 0.18 -0.14 0.30 -0.00 0.00 -0.00 0.10 -0.07 0.15 40 1 0.43 -0.20 0.09 -0.00 0.00 -0.00 0.14 -0.08 0.06 41 1 0.01 -0.00 -0.01 0.28 0.02 -0.42 -0.00 -0.00 0.00 42 1 0.01 -0.01 0.00 0.32 -0.12 -0.14 0.01 -0.00 -0.00 43 1 0.00 -0.00 -0.00 0.30 0.04 -0.51 0.00 -0.00 -0.00 44 1 -0.02 -0.02 0.01 -0.00 0.03 0.09 0.02 0.02 -0.02 45 1 0.00 0.05 0.02 -0.08 -0.01 -0.01 -0.01 -0.10 -0.03 46 1 0.04 0.04 -0.06 -0.00 -0.00 0.01 -0.06 -0.05 0.14 47 1 -0.04 0.05 -0.03 0.01 -0.01 0.02 0.06 -0.07 0.08 48 1 0.02 -0.08 -0.02 0.01 0.02 0.01 -0.03 0.20 0.05 115 116 117 A A A Frequencies -- 1556.4069 1571.2369 1616.5361 Red. masses -- 4.4025 4.0873 7.2986 Frc consts -- 6.2834 5.9452 11.2373 IR Inten -- 76.8119 10.4447 0.1477 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 -0.13 -0.07 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 6 7 -0.06 -0.10 0.08 0.00 0.00 -0.00 0.00 0.00 0.00 7 7 -0.17 -0.11 0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 8 7 -0.03 0.02 -0.02 -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 0.00 -0.00 -0.01 10 6 0.12 0.21 -0.16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 11 6 0.29 0.18 -0.04 -0.00 -0.00 -0.00 0.00 -0.00 0.00 12 6 0.03 0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 13 6 0.01 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 14 6 -0.00 0.00 -0.01 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 0.03 -0.02 0.04 -0.02 0.02 -0.04 0.06 -0.04 0.05 17 6 -0.01 0.00 0.00 -0.16 0.05 0.00 -0.07 0.01 0.02 18 6 0.01 -0.00 -0.00 0.26 -0.11 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 -0.16 0.10 -0.16 -0.28 0.05 0.29 21 6 0.00 -0.00 0.00 -0.01 -0.03 0.13 0.09 0.01 -0.23 22 6 0.00 0.00 -0.00 0.15 -0.06 -0.01 -0.23 0.08 0.09 23 6 -0.00 -0.00 0.01 -0.14 0.07 -0.07 0.22 -0.04 -0.26 24 6 0.00 0.00 -0.01 0.03 -0.04 0.13 -0.07 -0.02 0.23 25 6 -0.01 0.00 0.00 0.07 -0.02 -0.03 0.22 -0.07 -0.11 26 6 -0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 27 6 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 28 6 0.01 -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 -0.01 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 31 6 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 32 1 -0.08 -0.42 0.40 0.00 0.00 -0.00 -0.00 0.00 -0.00 33 1 -0.33 -0.39 0.24 0.00 0.00 -0.00 0.00 -0.00 0.00 34 1 -0.00 0.00 -0.00 0.04 -0.02 -0.00 -0.01 0.00 -0.00 35 1 0.00 0.00 -0.04 0.00 -0.00 0.01 0.02 0.01 -0.07 36 1 -0.00 -0.00 0.01 0.14 -0.09 0.19 -0.04 -0.01 0.05 37 1 -0.00 0.00 -0.01 -0.19 0.16 -0.42 0.23 -0.13 0.18 38 1 0.01 -0.00 -0.00 -0.35 0.18 -0.12 0.25 -0.15 0.19 39 1 0.01 -0.01 0.01 -0.10 0.12 -0.35 -0.21 0.13 -0.20 40 1 0.01 -0.01 0.01 -0.26 0.14 -0.11 -0.20 0.13 -0.20 41 1 0.01 0.00 -0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.00 42 1 0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 43 1 0.01 0.00 -0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 0.11 0.10 -0.05 -0.01 -0.01 0.00 0.00 0.00 -0.00 45 1 0.10 -0.01 0.01 -0.00 0.01 0.00 0.00 -0.01 -0.00 46 1 -0.00 -0.00 0.01 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 0.02 0.00 0.00 -0.01 -0.00 -0.00 0.02 0.00 118 119 120 A A A Frequencies -- 1658.5955 1674.5783 1685.4155 Red. masses -- 7.6426 6.1037 8.0126 Frc consts -- 12.3871 10.0844 13.4103 IR Inten -- 15.4148 77.8807 7.1001 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 -0.02 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 3 9 0.03 -0.01 -0.01 0.00 -0.00 -0.00 -0.01 -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 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 13 6 0.04 -0.02 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 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 0.01 -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 -0.01 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 -0.12 0.26 -0.00 0.00 -0.00 22 6 -0.00 0.00 -0.00 -0.24 0.13 -0.13 0.00 -0.00 0.00 23 6 0.00 -0.00 0.00 0.12 -0.08 0.12 -0.00 0.00 -0.00 24 6 -0.00 0.00 -0.00 -0.14 0.11 -0.24 0.00 -0.00 0.00 25 6 0.00 -0.00 0.00 0.24 -0.13 0.13 -0.00 0.00 -0.00 26 6 -0.30 0.17 0.00 0.00 -0.00 -0.00 0.04 0.08 -0.24 27 6 0.18 -0.06 -0.09 -0.00 0.00 0.00 -0.14 -0.07 0.36 28 6 -0.28 0.18 -0.05 0.00 0.00 -0.00 -0.01 0.14 -0.32 29 6 0.39 -0.21 -0.02 -0.00 0.00 0.00 -0.03 -0.05 0.16 30 6 -0.20 0.09 0.06 0.00 0.00 -0.00 0.12 0.07 -0.33 31 6 0.20 -0.16 0.10 -0.00 -0.00 0.00 0.03 -0.15 0.33 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 0.08 -0.04 0.01 -0.01 0.00 0.00 -0.04 0.02 0.00 35 1 -0.03 -0.03 0.02 -0.00 -0.00 0.01 0.01 0.02 -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 -0.03 0.09 -0.38 0.00 -0.00 0.00 38 1 0.00 -0.00 0.00 0.33 -0.13 -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 -0.33 0.13 0.04 0.00 -0.00 -0.00 41 1 -0.01 -0.10 0.25 0.00 0.00 -0.00 0.28 -0.02 -0.32 42 1 -0.46 0.23 0.07 0.00 -0.00 0.00 -0.01 -0.07 0.17 43 1 -0.09 0.12 -0.16 -0.00 -0.00 0.00 -0.25 0.02 0.28 44 1 0.01 0.03 0.04 -0.00 -0.00 0.00 -0.00 -0.01 -0.04 45 1 -0.02 0.00 -0.01 -0.00 -0.00 -0.00 0.01 -0.05 -0.01 46 1 0.00 0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.00 47 1 -0.00 0.00 0.01 -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 -- 2319.9556 3060.7538 3093.5420 Red. masses -- 12.6676 1.0359 1.0596 Frc consts -- 40.1702 5.7178 5.9748 IR Inten -- 120.5508 33.9504 19.1339 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 -0.38 0.24 -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 0.05 -0.01 -0.05 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 0.53 -0.34 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 -0.00 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 -0.00 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 0.05 -0.04 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 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 40 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 41 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 42 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 43 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 44 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.54 0.40 -0.15 45 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.05 -0.24 0.68 46 1 0.00 -0.00 -0.00 -0.44 0.30 -0.10 -0.00 0.00 -0.00 47 1 -0.00 -0.00 -0.00 0.47 0.33 -0.10 -0.00 -0.00 -0.00 48 1 -0.00 0.00 -0.00 -0.01 -0.18 0.57 0.00 0.00 -0.00 124 125 126 A A A Frequencies -- 3106.1853 3158.9841 3166.1574 Red. masses -- 1.0841 1.1028 1.1057 Frc consts -- 6.1628 6.4838 6.5308 IR Inten -- 4.1396 31.3259 3.5294 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 -0.04 0.05 -0.07 13 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 14 6 -0.07 0.05 -0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 15 6 0.01 -0.00 0.00 0.05 0.05 -0.06 0.01 -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 0.00 -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 0.78 -0.56 0.23 0.00 -0.00 0.00 0.01 -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 0.00 -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 0.03 -0.02 0.01 -0.00 0.00 -0.00 0.56 -0.42 0.15 45 1 0.00 0.02 -0.05 0.00 0.00 -0.00 -0.05 -0.22 0.64 46 1 -0.07 0.05 -0.02 0.03 -0.00 -0.01 -0.05 0.03 -0.01 47 1 -0.04 -0.03 0.01 -0.57 -0.39 0.10 -0.03 -0.02 0.01 48 1 0.00 0.02 -0.05 0.00 -0.20 0.68 0.00 0.01 -0.02 127 128 129 A A A Frequencies -- 3170.0669 3195.1161 3206.2359 Red. masses -- 1.1030 1.0874 1.0884 Frc consts -- 6.5305 6.5407 6.5921 IR Inten -- 14.0569 9.7086 3.8073 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 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 6 -0.08 0.03 -0.04 -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 -0.07 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 0.09 -0.07 0.03 -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 0.77 -0.26 -0.31 -0.05 0.02 0.02 38 1 -0.00 -0.00 0.00 -0.11 -0.06 0.46 0.00 0.00 -0.02 39 1 -0.00 0.00 0.00 0.05 -0.01 -0.02 0.75 -0.25 -0.29 40 1 0.00 0.00 -0.00 -0.01 -0.00 0.02 -0.12 -0.06 0.51 41 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 42 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 43 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 44 1 0.04 -0.03 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 45 1 -0.00 -0.01 0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 46 1 0.67 -0.46 0.14 0.00 -0.00 0.00 0.00 -0.00 0.00 47 1 0.31 0.23 -0.07 0.00 0.00 -0.00 0.00 0.00 -0.00 48 1 -0.02 -0.10 0.35 0.00 0.00 -0.00 -0.00 0.00 -0.00 130 131 132 A A A Frequencies -- 3214.4395 3217.9533 3222.7183 Red. masses -- 1.0958 1.0886 1.0952 Frc consts -- 6.6711 6.6416 6.7020 IR Inten -- 14.2871 4.6442 4.1430 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 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 22 6 0.02 0.01 -0.08 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 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.04 -0.01 -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 0.05 -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 -0.42 0.14 0.17 -0.00 0.00 0.00 0.05 -0.02 -0.02 38 1 -0.20 -0.10 0.84 -0.00 -0.00 0.00 0.02 0.01 -0.08 39 1 -0.05 0.02 0.02 -0.00 0.00 0.00 -0.47 0.16 0.18 40 1 -0.02 -0.01 0.08 -0.00 -0.00 0.00 -0.19 -0.10 0.81 41 1 -0.00 0.00 -0.00 -0.02 0.02 -0.01 0.00 -0.00 0.00 42 1 -0.00 -0.00 0.00 -0.06 -0.22 0.61 0.00 0.00 -0.00 43 1 0.00 -0.00 0.00 -0.55 0.43 -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 -- 3231.8951 3243.5935 3252.5777 Red. masses -- 1.0970 1.0966 1.0972 Frc consts -- 6.7513 6.7977 6.8391 IR Inten -- 3.9357 6.4081 10.4563 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 -0.02 -0.00 -0.01 -0.08 -0.01 -0.04 11 6 -0.00 0.00 -0.00 -0.05 0.03 -0.06 0.01 -0.01 0.01 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 -0.00 0.00 -0.00 28 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 29 6 0.01 0.02 -0.06 0.00 0.00 0.00 0.00 0.00 -0.00 30 6 -0.04 0.03 -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 0.20 0.01 0.09 0.88 0.05 0.40 33 1 0.00 -0.00 0.00 0.61 -0.35 0.67 -0.14 0.08 -0.15 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 -0.00 0.00 -0.00 0.03 -0.03 0.02 42 1 -0.07 -0.26 0.70 0.00 0.00 -0.00 -0.00 -0.00 0.00 43 1 0.48 -0.37 0.23 -0.00 0.00 -0.00 -0.00 0.00 -0.00 44 1 0.00 -0.00 0.00 0.01 -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 -- 3253.1667 3273.4158 3676.3477 Red. masses -- 1.0910 1.0946 1.0661 Frc consts -- 6.8026 6.9106 8.4898 IR Inten -- 7.1013 3.0373 441.2664 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 0.03 -0.06 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 0.05 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 -0.06 0.05 -0.03 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 -0.04 -0.00 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 33 1 0.01 -0.00 0.01 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 -0.07 -0.41 0.90 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 -0.50 -0.15 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 0.73 -0.56 0.38 -0.00 0.00 -0.00 0.00 -0.00 -0.00 42 1 -0.00 -0.01 0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 43 1 -0.02 0.01 -0.01 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 -- 7606.07482******************** X 0.07535 0.97236 -0.22100 Y -0.51517 0.22772 0.82628 Z 0.85377 0.05159 0.51809 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01139 0.00345 0.00311 Rotational constants (GHZ): 0.23728 0.07185 0.06478 Zero-point vibrational energy 939303.7 (Joules/Mol) 224.49898 (Kcal/Mol) Warning -- explicit consideration of 42 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 17.59 32.32 38.13 46.59 48.23 (Kelvin) 66.54 87.68 98.83 111.70 121.67 154.16 198.70 216.48 227.45 254.02 275.18 295.73 319.18 331.67 367.70 398.87 407.56 418.05 433.18 457.35 487.01 554.81 564.48 581.29 585.73 593.78 637.60 667.65 670.45 684.10 751.87 779.79 794.28 817.72 822.96 823.30 836.75 894.62 917.75 931.77 953.08 962.33 999.46 1003.60 1025.19 1039.56 1043.41 1095.13 1107.02 1122.18 1129.06 1136.90 1180.08 1187.76 1210.15 1233.98 1258.60 1263.53 1266.37 1282.42 1334.17 1337.74 1365.88 1387.35 1387.88 1407.68 1433.66 1461.70 1476.58 1491.61 1497.19 1530.20 1551.15 1600.22 1615.16 1632.84 1643.38 1666.50 1685.31 1707.35 1727.45 1743.48 1764.22 1770.79 1777.02 1790.27 1819.33 1883.52 1885.88 1896.25 1899.35 1941.20 1945.90 1963.20 1979.92 2002.32 2004.58 2019.28 2022.93 2071.22 2093.41 2102.70 2127.29 2128.77 2135.22 2144.24 2178.93 2206.96 2235.77 2239.32 2260.66 2325.83 2386.35 2409.34 2424.94 3337.90 4403.74 4450.92 4469.11 4545.07 4555.39 4561.02 4597.06 4613.06 4624.86 4629.92 4636.77 4649.98 4666.81 4679.73 4680.58 4709.72 5289.44 Zero-point correction= 0.357762 (Hartree/Particle) Thermal correction to Energy= 0.384369 Thermal correction to Enthalpy= 0.385313 Thermal correction to Gibbs Free Energy= 0.297210 Sum of electronic and zero-point Energies= -1794.920286 Sum of electronic and thermal Energies= -1794.893679 Sum of electronic and thermal Enthalpies= -1794.892735 Sum of electronic and thermal Free Energies= -1794.980838 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 241.195 102.011 185.428 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 36.918 Vibrational 239.418 96.049 104.394 Vibration 1 0.593 1.987 7.612 Vibration 2 0.593 1.985 6.403 Vibration 3 0.593 1.984 6.075 Vibration 4 0.594 1.983 5.678 Vibration 5 0.594 1.983 5.609 Vibration 6 0.595 1.979 4.972 Vibration 7 0.597 1.973 4.426 Vibration 8 0.598 1.969 4.191 Vibration 9 0.599 1.964 3.950 Vibration 10 0.601 1.960 3.782 Vibration 11 0.606 1.944 3.320 Vibration 12 0.614 1.915 2.830 Vibration 13 0.618 1.902 2.666 Vibration 14 0.621 1.894 2.573 Vibration 15 0.628 1.871 2.365 Vibration 16 0.634 1.852 2.216 Vibration 17 0.640 1.832 2.083 Vibration 18 0.648 1.808 1.944 Vibration 19 0.652 1.794 1.875 Vibration 20 0.666 1.753 1.692 Vibration 21 0.678 1.716 1.551 Vibration 22 0.682 1.705 1.514 Vibration 23 0.687 1.691 1.471 Vibration 24 0.693 1.672 1.411 Vibration 25 0.704 1.639 1.321 Vibration 26 0.719 1.599 1.219 Vibration 27 0.754 1.501 1.017 Vibration 28 0.760 1.487 0.991 Vibration 29 0.769 1.461 0.948 Vibration 30 0.772 1.455 0.937 Vibration 31 0.776 1.443 0.917 Vibration 32 0.803 1.376 0.817 Vibration 33 0.822 1.330 0.754 Vibration 34 0.823 1.326 0.749 Vibration 35 0.832 1.304 0.722 Vibration 36 0.878 1.200 0.604 Vibration 37 0.897 1.157 0.561 Vibration 38 0.907 1.135 0.540 Vibration 39 0.924 1.100 0.507 Vibration 40 0.928 1.092 0.500 Vibration 41 0.928 1.091 0.500 Vibration 42 0.938 1.071 0.482 Q Log10(Q) Ln(Q) Total Bot 0.196271-136 -136.707145 -314.779834 Total V=0 0.710816D+28 27.851757 64.131040 Vib (Bot) 0.209223-152 -152.679390 -351.557287 Vib (Bot) 1 0.169484D+02 1.229128 2.830171 Vib (Bot) 2 0.921904D+01 0.964686 2.221271 Vib (Bot) 3 0.781367D+01 0.892855 2.055874 Vib (Bot) 4 0.639249D+01 0.805670 1.855123 Vib (Bot) 5 0.617508D+01 0.790642 1.820521 Vib (Bot) 6 0.447151D+01 0.650454 1.497726 Vib (Bot) 7 0.338812D+01 0.529959 1.220275 Vib (Bot) 8 0.300299D+01 0.477554 1.099608 Vib (Bot) 9 0.265376D+01 0.423862 0.975977 Vib (Bot) 10 0.243347D+01 0.386227 0.889320 Vib (Bot) 11 0.191271D+01 0.281648 0.648520 Vib (Bot) 12 0.147310D+01 0.168233 0.387370 Vib (Bot) 13 0.134746D+01 0.129517 0.298223 Vib (Bot) 14 0.127959D+01 0.107069 0.246537 Vib (Bot) 15 0.113895D+01 0.056504 0.130104 Vib (Bot) 16 0.104595D+01 0.019512 0.044928 Vib (Bot) 17 0.968019D+00 -0.014116 -0.032504 Vib (Bot) 18 0.890951D+00 -0.050146 -0.115466 Vib (Bot) 19 0.854198D+00 -0.068441 -0.157592 Vib (Bot) 20 0.761664D+00 -0.118236 -0.272250 Vib (Bot) 21 0.694514D+00 -0.158319 -0.364543 Vib (Bot) 22 0.677550D+00 -0.169059 -0.389273 Vib (Bot) 23 0.657946D+00 -0.181810 -0.418632 Vib (Bot) 24 0.631282D+00 -0.199776 -0.460002 Vib (Bot) 25 0.592129D+00 -0.227584 -0.524031 Vib (Bot) 26 0.549095D+00 -0.260353 -0.599484 Vib (Bot) 27 0.467031D+00 -0.330655 -0.761361 Vib (Bot) 28 0.456835D+00 -0.340240 -0.783432 Vib (Bot) 29 0.439863D+00 -0.356683 -0.821293 Vib (Bot) 30 0.435527D+00 -0.360985 -0.831199 Vib (Bot) 31 0.427825D+00 -0.368733 -0.849040 Vib (Bot) 32 0.389114D+00 -0.409923 -0.943882 Vib (Bot) 33 0.365306D+00 -0.437343 -1.007020 Vib (Bot) 34 0.363197D+00 -0.439858 -1.012811 Vib (Bot) 35 0.353111D+00 -0.452089 -1.040974 Vib (Bot) 36 0.308149D+00 -0.511240 -1.177173 Vib (Bot) 37 0.291780D+00 -0.534945 -1.231756 Vib (Bot) 38 0.283708D+00 -0.547128 -1.259809 Vib (Bot) 39 0.271241D+00 -0.566645 -1.304748 Vib (Bot) 40 0.268543D+00 -0.570986 -1.314743 Vib (Bot) 41 0.268368D+00 -0.571270 -1.315398 Vib (Bot) 42 0.261606D+00 -0.582352 -1.340916 Vib (V=0) 0.757726D+12 11.879512 27.353587 Vib (V=0) 1 0.174557D+02 1.241938 2.859669 Vib (V=0) 2 0.973259D+01 0.988228 2.275480 Vib (V=0) 3 0.832965D+01 0.920627 2.119821 Vib (V=0) 4 0.691201D+01 0.839604 1.933261 Vib (V=0) 5 0.669529D+01 0.825769 1.901404 Vib (V=0) 6 0.499938D+01 0.698916 1.609314 Vib (V=0) 7 0.392481D+01 0.593819 1.367319 Vib (V=0) 8 0.354433D+01 0.549534 1.265349 Vib (V=0) 9 0.320045D+01 0.505211 1.163292 Vib (V=0) 10 0.298431D+01 0.474844 1.093368 Vib (V=0) 11 0.247698D+01 0.393922 0.907040 Vib (V=0) 12 0.205564D+01 0.312948 0.720589 Vib (V=0) 13 0.193724D+01 0.287183 0.661264 Vib (V=0) 14 0.187381D+01 0.272724 0.627971 Vib (V=0) 15 0.174387D+01 0.241513 0.556104 Vib (V=0) 16 0.165932D+01 0.219929 0.506406 Vib (V=0) 17 0.158952D+01 0.201267 0.463434 Vib (V=0) 18 0.152166D+01 0.182318 0.419803 Vib (V=0) 19 0.148978D+01 0.173121 0.398625 Vib (V=0) 20 0.141112D+01 0.149563 0.344381 Vib (V=0) 21 0.135577D+01 0.132187 0.304373 Vib (V=0) 22 0.134206D+01 0.127774 0.294209 Vib (V=0) 23 0.132637D+01 0.122666 0.282449 Vib (V=0) 24 0.130531D+01 0.115712 0.266437 Vib (V=0) 25 0.127499D+01 0.105508 0.242942 Vib (V=0) 26 0.124263D+01 0.094343 0.217233 Vib (V=0) 27 0.118419D+01 0.073422 0.169060 Vib (V=0) 28 0.117727D+01 0.070877 0.163201 Vib (V=0) 29 0.116594D+01 0.066677 0.153530 Vib (V=0) 30 0.116309D+01 0.065612 0.151077 Vib (V=0) 31 0.115805D+01 0.063729 0.146741 Vib (V=0) 32 0.113357D+01 0.054448 0.125371 Vib (V=0) 33 0.111923D+01 0.048920 0.112643 Vib (V=0) 34 0.111799D+01 0.048438 0.111533 Vib (V=0) 35 0.111212D+01 0.046150 0.106265 Vib (V=0) 36 0.108733D+01 0.036361 0.083724 Vib (V=0) 37 0.107891D+01 0.032985 0.075950 Vib (V=0) 38 0.107488D+01 0.031361 0.072212 Vib (V=0) 39 0.106883D+01 0.028910 0.066568 Vib (V=0) 40 0.106755D+01 0.028389 0.065368 Vib (V=0) 41 0.106747D+01 0.028355 0.065290 Vib (V=0) 42 0.106430D+01 0.027065 0.062320 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.261157D+08 7.416902 17.078047 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000090 -0.000002479 -0.000000697 2 9 -0.000001216 -0.000000547 0.000000523 3 9 0.000000077 0.000003201 0.000000776 4 8 0.000000249 0.000000842 0.000000097 5 7 -0.000001702 0.000000375 0.000001274 6 7 -0.000001474 0.000001161 0.000000950 7 7 -0.000002013 0.000001804 0.000001931 8 7 0.000000473 -0.000000776 -0.000000691 9 7 0.000001588 -0.000000075 -0.000001054 10 6 -0.000002107 0.000001828 0.000001504 11 6 -0.000002124 0.000001187 0.000001392 12 6 -0.000001063 -0.000000153 0.000000561 13 6 -0.000000213 0.000000182 0.000000241 14 6 0.000000314 -0.000000688 -0.000000272 15 6 0.000001236 -0.000000363 -0.000000721 16 6 0.000000535 -0.000001340 -0.000000408 17 6 0.000000222 -0.000002446 -0.000000754 18 6 0.000000600 -0.000001499 -0.000000891 19 6 0.000001577 -0.000000427 -0.000000853 20 6 0.000000795 -0.000001259 -0.000000720 21 6 0.000000743 -0.000001969 -0.000000673 22 6 0.000001011 -0.000001657 -0.000000933 23 6 0.000001185 -0.000000647 -0.000000820 24 6 0.000001397 -0.000000043 -0.000000658 25 6 0.000001246 -0.000000326 -0.000000768 26 6 -0.000000183 0.000000631 0.000000490 27 6 0.000000151 0.000001729 0.000000241 28 6 -0.000000081 0.000002275 0.000000494 29 6 -0.000000348 0.000001696 0.000000762 30 6 -0.000000696 0.000000873 0.000000389 31 6 -0.000000697 0.000000346 0.000000437 32 1 -0.000002224 0.000002216 0.000001673 33 1 -0.000002335 0.000001058 0.000001295 34 1 0.000000369 0.000000494 -0.000000102 35 1 -0.000000075 -0.000001121 -0.000000282 36 1 0.000000262 -0.000003136 -0.000000886 37 1 0.000000399 -0.000002628 -0.000000901 38 1 0.000000853 -0.000002129 -0.000001051 39 1 0.000001615 0.000000733 -0.000000706 40 1 0.000001216 0.000000219 -0.000000629 41 1 0.000000337 0.000002086 0.000000350 42 1 -0.000000579 0.000002199 0.000000919 43 1 -0.000001175 0.000000477 0.000000738 44 1 -0.000001538 -0.000000559 0.000000633 45 1 -0.000001061 -0.000000540 0.000000413 46 1 0.000001574 0.000000146 -0.000000825 47 1 0.000001590 -0.000000970 -0.000001109 48 1 0.000001200 0.000000019 -0.000000684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003201 RMS 0.000001173 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000255 RMS 0.000000054 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 --- 0.00165 0.00224 0.00241 0.00278 0.00413 Eigenvalues --- 0.00672 0.00736 0.00885 0.01328 0.01411 Eigenvalues --- 0.01476 0.01578 0.01675 0.01718 0.01811 Eigenvalues --- 0.01821 0.01956 0.01970 0.02209 0.02238 Eigenvalues --- 0.02272 0.02309 0.02347 0.02450 0.02491 Eigenvalues --- 0.02605 0.02648 0.02801 0.02834 0.03258 Eigenvalues --- 0.03610 0.03642 0.03804 0.04205 0.04240 Eigenvalues --- 0.04415 0.04528 0.04632 0.04796 0.05049 Eigenvalues --- 0.05293 0.05712 0.06163 0.06524 0.07120 Eigenvalues --- 0.07639 0.07769 0.07945 0.08078 0.09259 Eigenvalues --- 0.10170 0.10737 0.10755 0.11138 0.11434 Eigenvalues --- 0.11445 0.11617 0.11744 0.11760 0.11943 Eigenvalues --- 0.12618 0.13135 0.14568 0.15349 0.15457 Eigenvalues --- 0.16200 0.17167 0.17219 0.17676 0.18002 Eigenvalues --- 0.18319 0.18740 0.19213 0.19294 0.19464 Eigenvalues --- 0.19624 0.19874 0.20381 0.21359 0.21500 Eigenvalues --- 0.22427 0.22709 0.23163 0.23196 0.24384 Eigenvalues --- 0.26351 0.26852 0.27660 0.28492 0.29161 Eigenvalues --- 0.30199 0.31012 0.31462 0.32680 0.33975 Eigenvalues --- 0.34351 0.34707 0.34735 0.34823 0.34867 Eigenvalues --- 0.35016 0.35170 0.35438 0.36112 0.36256 Eigenvalues --- 0.36279 0.36542 0.36652 0.36845 0.36910 Eigenvalues --- 0.37014 0.37138 0.37520 0.37902 0.38451 Eigenvalues --- 0.38796 0.40683 0.40978 0.41624 0.41711 Eigenvalues --- 0.43148 0.43995 0.44828 0.46366 0.47032 Eigenvalues --- 0.47298 0.47856 0.48237 0.48309 0.48920 Eigenvalues --- 0.49310 0.51608 0.51934 0.52559 0.53509 Eigenvalues --- 0.57203 0.60888 1.20673 Angle between quadratic step and forces= 79.75 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000507 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 3.29798 0.00000 0.00000 0.00000 0.00000 3.29798 R2 3.23768 0.00000 0.00000 0.00000 0.00000 3.23768 R3 2.57114 0.00000 0.00000 0.00000 0.00000 2.57114 R4 2.54162 -0.00000 0.00000 -0.00000 -0.00000 2.54162 R5 2.65914 0.00000 0.00000 -0.00000 -0.00000 2.65914 R6 1.83839 -0.00000 0.00000 -0.00000 -0.00000 1.83839 R7 2.56787 -0.00000 0.00000 -0.00000 -0.00000 2.56787 R8 2.55266 0.00000 0.00000 0.00000 0.00000 2.55266 R9 2.73057 -0.00000 0.00000 -0.00000 -0.00000 2.73057 R10 2.50544 -0.00000 0.00000 -0.00000 -0.00000 2.50544 R11 2.56839 -0.00000 0.00000 -0.00000 -0.00000 2.56839 R12 2.49712 0.00000 0.00000 0.00000 0.00000 2.49712 R13 2.46813 -0.00000 0.00000 -0.00000 -0.00000 2.46813 R14 2.60553 -0.00000 0.00000 -0.00000 -0.00000 2.60553 R15 2.20866 -0.00000 0.00000 -0.00000 -0.00000 2.20866 R16 2.04323 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R17 2.04520 0.00000 0.00000 0.00000 0.00000 2.04521 R18 2.92918 -0.00000 0.00000 0.00000 0.00000 2.92918 R19 2.06507 0.00000 0.00000 0.00000 0.00000 2.06507 R20 2.06461 -0.00000 0.00000 -0.00000 -0.00000 2.06461 R21 2.95405 -0.00000 0.00000 -0.00000 -0.00000 2.95405 R22 2.87267 0.00000 0.00000 0.00000 0.00000 2.87267 R23 2.88869 -0.00000 0.00000 0.00000 0.00000 2.88869 R24 2.83458 -0.00000 0.00000 -0.00000 -0.00000 2.83458 R25 2.06816 0.00000 0.00000 0.00000 0.00000 2.06816 R26 2.06431 -0.00000 0.00000 -0.00000 -0.00000 2.06431 R27 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R28 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 R29 2.59863 0.00000 0.00000 0.00000 0.00000 2.59863 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76622 0.00000 0.00000 0.00000 0.00000 2.76622 R32 2.69228 -0.00000 0.00000 -0.00000 -0.00000 2.69228 R33 2.65266 0.00000 0.00000 0.00000 0.00000 2.65266 R34 2.65124 0.00000 0.00000 0.00000 0.00000 2.65124 R35 2.61438 -0.00000 0.00000 -0.00000 -0.00000 2.61438 R36 2.05200 0.00000 0.00000 0.00000 0.00000 2.05200 R37 2.65328 -0.00000 0.00000 -0.00000 -0.00000 2.65328 R38 2.05006 -0.00000 0.00000 -0.00000 -0.00000 2.05006 R39 2.65065 -0.00000 0.00000 -0.00000 -0.00000 2.65065 R40 2.61734 0.00000 0.00000 0.00000 0.00000 2.61734 R41 2.05017 -0.00000 0.00000 -0.00000 -0.00000 2.05017 R42 2.04953 0.00000 0.00000 0.00000 0.00000 2.04953 R43 2.63753 0.00000 0.00000 0.00000 0.00000 2.63753 R44 2.63832 0.00000 0.00000 0.00000 0.00000 2.63832 R45 2.62073 -0.00000 0.00000 -0.00000 -0.00000 2.62073 R46 2.04576 -0.00000 0.00000 -0.00000 -0.00000 2.04576 R47 2.62103 -0.00000 0.00000 -0.00000 -0.00000 2.62103 R48 2.62828 -0.00000 0.00000 -0.00000 -0.00000 2.62828 R49 2.04806 -0.00000 0.00000 -0.00000 -0.00000 2.04806 R50 2.61799 0.00000 0.00000 0.00000 0.00000 2.61799 R51 2.04868 0.00000 0.00000 0.00000 0.00000 2.04868 A1 1.55895 -0.00000 0.00000 -0.00000 -0.00000 1.55895 A2 1.86166 0.00000 0.00000 0.00000 0.00000 1.86166 A3 1.91421 -0.00000 0.00000 -0.00000 -0.00000 1.91421 A4 2.10183 0.00000 0.00000 0.00000 0.00000 2.10183 A5 2.26357 0.00000 0.00000 0.00000 0.00000 2.26357 A6 1.77476 0.00000 0.00000 0.00000 0.00000 1.77476 A7 1.77919 -0.00000 0.00000 0.00000 0.00000 1.77919 A8 1.95605 0.00000 0.00000 0.00000 0.00000 1.95605 A9 2.02392 0.00000 0.00000 0.00000 0.00000 2.02392 A10 2.11371 -0.00000 0.00000 -0.00000 -0.00000 2.11371 A11 2.14552 -0.00000 0.00000 -0.00000 -0.00000 2.14552 A12 1.93262 -0.00000 0.00000 -0.00000 -0.00000 1.93262 A13 2.14065 0.00000 0.00000 0.00000 0.00000 2.14065 A14 2.20986 0.00000 0.00000 0.00000 0.00000 2.20986 A15 1.95746 -0.00000 0.00000 -0.00000 -0.00000 1.95746 A16 1.90353 0.00000 0.00000 0.00000 0.00000 1.90353 A17 1.86020 -0.00000 0.00000 -0.00000 -0.00000 1.86020 A18 1.93026 0.00000 0.00000 -0.00000 -0.00000 1.93026 A19 1.91652 -0.00000 0.00000 0.00000 0.00000 1.91652 A20 1.89361 0.00000 0.00000 0.00000 0.00000 1.89361 A21 1.91680 0.00000 0.00000 0.00000 0.00000 1.91680 A22 1.92757 -0.00000 0.00000 0.00000 0.00000 1.92757 A23 1.86324 -0.00000 0.00000 -0.00000 -0.00000 1.86324 A24 1.91263 -0.00000 0.00000 -0.00000 -0.00000 1.91263 A25 1.91130 -0.00000 0.00000 -0.00000 -0.00000 1.91130 A26 1.93176 0.00000 0.00000 0.00000 0.00000 1.93176 A27 1.93599 0.00000 0.00000 -0.00000 -0.00000 1.93599 A28 1.93105 -0.00000 0.00000 -0.00000 -0.00000 1.93105 A29 1.88266 0.00000 0.00000 0.00000 0.00000 1.88266 A30 1.92286 0.00000 0.00000 0.00000 0.00000 1.92286 A31 1.90474 -0.00000 0.00000 -0.00000 -0.00000 1.90474 A32 1.88520 0.00000 0.00000 0.00000 0.00000 1.88520 A33 1.92245 0.00000 0.00000 -0.00000 -0.00000 1.92245 A34 1.93537 0.00000 0.00000 0.00000 0.00000 1.93537 A35 1.93135 -0.00000 0.00000 -0.00000 -0.00000 1.93135 A36 1.89506 0.00000 0.00000 0.00000 0.00000 1.89506 A37 1.88962 -0.00000 0.00000 -0.00000 -0.00000 1.88962 A38 1.88880 -0.00000 0.00000 -0.00000 -0.00000 1.88880 A39 1.98608 0.00000 0.00000 0.00000 0.00000 1.98608 A40 2.13230 0.00000 0.00000 -0.00000 -0.00000 2.13230 A41 2.16478 -0.00000 0.00000 0.00000 0.00000 2.16478 A42 1.93259 -0.00000 0.00000 -0.00000 -0.00000 1.93259 A43 2.10394 0.00000 0.00000 0.00000 0.00000 2.10394 A44 2.24650 0.00000 0.00000 0.00000 0.00000 2.24650 A45 1.99108 0.00000 0.00000 0.00000 0.00000 1.99108 A46 2.08877 -0.00000 0.00000 0.00000 0.00000 2.08877 A47 2.20329 -0.00000 0.00000 -0.00000 -0.00000 2.20329 A48 2.11593 0.00000 0.00000 0.00000 0.00000 2.11593 A49 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A50 2.06984 -0.00000 0.00000 -0.00000 -0.00000 2.06984 A51 2.11182 -0.00000 0.00000 -0.00000 -0.00000 2.11182 A52 2.09534 -0.00000 0.00000 -0.00000 -0.00000 2.09534 A53 2.07597 0.00000 0.00000 0.00000 0.00000 2.07597 A54 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A55 2.10185 -0.00000 0.00000 -0.00000 -0.00000 2.10185 A56 2.08802 -0.00000 0.00000 0.00000 0.00000 2.08802 A57 2.09662 -0.00000 0.00000 -0.00000 -0.00000 2.09662 A58 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A59 2.08667 0.00000 0.00000 0.00000 0.00000 2.08667 A60 2.09454 0.00000 0.00000 0.00000 0.00000 2.09454 A61 2.08808 0.00000 0.00000 0.00000 0.00000 2.08808 A62 2.10057 -0.00000 0.00000 -0.00000 -0.00000 2.10057 A63 2.11017 -0.00000 0.00000 -0.00000 -0.00000 2.11017 A64 2.07930 0.00000 0.00000 -0.00000 -0.00000 2.07930 A65 2.09369 0.00000 0.00000 0.00000 0.00000 2.09369 A66 2.10329 -0.00000 0.00000 0.00000 0.00000 2.10329 A67 2.13641 0.00000 0.00000 0.00000 0.00000 2.13641 A68 2.04284 -0.00000 0.00000 -0.00000 -0.00000 2.04284 A69 2.09352 0.00000 0.00000 0.00000 0.00000 2.09352 A70 2.08774 -0.00000 0.00000 -0.00000 -0.00000 2.08774 A71 2.10188 0.00000 0.00000 0.00000 0.00000 2.10188 A72 2.07149 -0.00000 0.00000 -0.00000 -0.00000 2.07149 A73 2.07487 -0.00000 0.00000 -0.00000 -0.00000 2.07487 A74 2.13683 0.00000 0.00000 0.00000 0.00000 2.13683 A75 2.06340 0.00000 0.00000 0.00000 0.00000 2.06340 A76 2.09843 -0.00000 0.00000 0.00000 0.00000 2.09843 A77 2.12135 -0.00000 0.00000 -0.00000 -0.00000 2.12135 A78 2.08090 -0.00000 0.00000 -0.00000 -0.00000 2.08090 A79 2.12110 0.00000 0.00000 0.00000 0.00000 2.12110 A80 2.08118 -0.00000 0.00000 -0.00000 -0.00000 2.08118 A81 2.08188 0.00000 0.00000 0.00000 0.00000 2.08188 A82 2.05232 0.00000 0.00000 0.00000 0.00000 2.05232 A83 2.14889 -0.00000 0.00000 -0.00000 -0.00000 2.14889 A84 3.13996 -0.00000 0.00000 -0.00000 -0.00000 3.13996 A85 3.14334 -0.00000 0.00000 -0.00000 -0.00000 3.14334 D1 -0.00059 0.00000 0.00000 0.00000 0.00000 -0.00059 D2 3.13396 0.00000 0.00000 -0.00000 -0.00000 3.13396 D3 0.00467 -0.00000 0.00000 -0.00000 -0.00000 0.00467 D4 -3.11987 -0.00000 0.00000 -0.00000 -0.00000 -3.11987 D5 1.18123 0.00000 0.00000 -0.00000 -0.00000 1.18123 D6 -0.93017 0.00000 0.00000 -0.00000 -0.00000 -0.93017 D7 -3.03132 -0.00000 0.00000 -0.00000 -0.00000 -3.03132 D8 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D9 3.06934 0.00000 0.00000 -0.00000 -0.00000 3.06934 D10 -0.01253 0.00000 0.00000 -0.00000 -0.00000 -0.01253 D11 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D12 -3.06185 0.00000 0.00000 0.00000 0.00000 -3.06185 D13 0.08983 -0.00000 0.00000 0.00000 0.00000 0.08983 D14 -1.58008 0.00000 0.00000 -0.00000 -0.00000 -1.58008 D15 2.55883 0.00000 0.00000 -0.00000 -0.00000 2.55883 D16 0.51778 -0.00000 0.00000 -0.00000 -0.00000 0.51778 D17 1.46073 0.00000 0.00000 -0.00000 -0.00000 1.46073 D18 -0.68355 -0.00000 0.00000 -0.00000 -0.00000 -0.68355 D19 -2.72459 -0.00000 0.00000 -0.00000 -0.00000 -2.72459 D20 -0.00485 -0.00000 0.00000 -0.00000 -0.00000 -0.00485 D21 3.12900 -0.00000 0.00000 -0.00000 -0.00000 3.12900 D22 -0.00227 0.00000 0.00000 0.00000 0.00000 -0.00227 D23 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D24 0.00874 -0.00000 0.00000 -0.00000 -0.00000 0.00874 D25 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D26 -0.00369 -0.00000 0.00000 -0.00000 -0.00000 -0.00369 D27 -3.13809 -0.00000 0.00000 0.00000 0.00000 -3.13809 D28 0.00748 0.00000 0.00000 0.00000 0.00000 0.00748 D29 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D30 0.94862 -0.00000 0.00000 -0.00000 -0.00000 0.94862 D31 3.06900 -0.00000 0.00000 -0.00000 -0.00000 3.06899 D32 -1.09213 0.00000 0.00000 -0.00000 -0.00000 -1.09214 D33 3.07773 -0.00000 0.00000 -0.00000 -0.00000 3.07772 D34 -1.08509 -0.00000 0.00000 -0.00000 -0.00000 -1.08509 D35 1.03697 0.00000 0.00000 -0.00000 -0.00000 1.03696 D36 -1.11618 -0.00000 0.00000 -0.00000 -0.00000 -1.11618 D37 1.00419 -0.00000 0.00000 -0.00000 -0.00000 1.00419 D38 3.12625 0.00000 0.00000 -0.00000 -0.00000 3.12624 D39 -1.01123 -0.00000 0.00000 -0.00000 -0.00000 -1.01123 D40 1.12826 -0.00000 0.00000 -0.00000 -0.00000 1.12826 D41 -3.09637 0.00000 0.00000 -0.00000 -0.00000 -3.09637 D42 -3.12511 -0.00000 0.00000 -0.00000 -0.00000 -3.12511 D43 -0.98561 -0.00000 0.00000 -0.00000 -0.00000 -0.98562 D44 1.07294 -0.00000 0.00000 -0.00000 -0.00000 1.07294 D45 1.04836 -0.00000 0.00000 -0.00000 -0.00000 1.04836 D46 -3.09533 -0.00000 0.00000 -0.00000 -0.00000 -3.09533 D47 -1.03677 -0.00000 0.00000 -0.00000 -0.00000 -1.03677 D48 -0.03643 -0.00000 0.00000 -0.00000 -0.00000 -0.03643 D49 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D50 2.03779 -0.00000 0.00000 -0.00000 -0.00000 2.03779 D51 -1.06410 -0.00000 0.00000 -0.00000 -0.00000 -1.06410 D52 -2.13490 0.00000 0.00000 -0.00000 -0.00000 -2.13490 D53 1.04640 0.00000 0.00000 -0.00000 -0.00000 1.04640 D54 1.01358 -0.00000 0.00000 -0.00000 -0.00000 1.01358 D55 3.11177 -0.00000 0.00000 -0.00000 -0.00000 3.11177 D56 -1.07522 -0.00000 0.00000 -0.00000 -0.00000 -1.07523 D57 -1.13065 0.00000 0.00000 -0.00000 -0.00000 -1.13065 D58 0.96754 0.00000 0.00000 -0.00000 -0.00000 0.96754 D59 3.06372 0.00000 0.00000 -0.00000 -0.00000 3.06372 D60 3.08543 -0.00000 0.00000 -0.00000 -0.00000 3.08543 D61 -1.09956 -0.00000 0.00000 -0.00000 -0.00000 -1.09957 D62 0.99662 -0.00000 0.00000 -0.00000 -0.00000 0.99662 D63 2.31057 0.00000 0.00000 0.00000 0.00000 2.31057 D64 -0.83880 0.00000 0.00000 0.00000 0.00000 -0.83879 D65 -1.82549 -0.00000 0.00000 0.00000 0.00000 -1.82548 D66 1.30834 0.00000 0.00000 0.00000 0.00000 1.30834 D67 0.25357 -0.00000 0.00000 0.00000 0.00000 0.25357 D68 -2.89579 0.00000 0.00000 0.00000 0.00000 -2.89579 D69 -0.00782 -0.00000 0.00000 -0.00000 -0.00000 -0.00782 D70 -3.13929 -0.00000 0.00000 -0.00000 -0.00000 -3.13929 D71 3.11496 0.00000 0.00000 0.00000 0.00000 3.11496 D72 -0.01651 -0.00000 0.00000 -0.00000 -0.00000 -0.01651 D73 3.00488 -0.00000 0.00000 0.00000 0.00000 3.00488 D74 -0.13937 0.00000 0.00000 0.00000 0.00000 -0.13937 D75 -0.14734 0.00000 0.00000 0.00000 0.00000 -0.14734 D76 2.99159 0.00000 0.00000 0.00000 0.00000 2.99159 D77 3.13344 0.00000 0.00000 0.00000 0.00000 3.13344 D78 -0.01994 0.00000 0.00000 0.00000 0.00000 -0.01994 D79 -0.00554 0.00000 0.00000 0.00000 0.00000 -0.00554 D80 3.12427 -0.00000 0.00000 0.00000 0.00000 3.12427 D81 -3.13484 -0.00000 0.00000 -0.00000 -0.00000 -3.13484 D82 0.00047 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D83 0.00416 -0.00000 0.00000 -0.00000 -0.00000 0.00416 D84 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D85 0.00279 0.00000 0.00000 -0.00000 -0.00000 0.00279 D86 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D87 -3.12714 0.00000 0.00000 0.00000 0.00000 -3.12714 D88 0.00912 0.00000 0.00000 0.00000 0.00000 0.00912 D89 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D90 0.00140 -0.00000 0.00000 -0.00000 -0.00000 0.00140 D91 0.00540 -0.00000 0.00000 -0.00000 -0.00000 0.00540 D92 -3.13491 0.00000 0.00000 -0.00000 -0.00000 -3.13491 D93 3.14013 0.00000 0.00000 0.00000 0.00000 3.14013 D94 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D95 -0.00275 0.00000 0.00000 0.00000 0.00000 -0.00275 D96 3.14041 -0.00000 0.00000 -0.00000 -0.00000 3.14041 D97 -0.00007 -0.00000 0.00000 0.00000 0.00000 -0.00007 D98 -3.13534 -0.00000 0.00000 -0.00000 -0.00000 -3.13534 D99 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D100 0.00469 -0.00000 0.00000 0.00000 0.00000 0.00469 D101 -3.10389 -0.00000 0.00000 0.00000 0.00000 -3.10389 D102 0.02625 -0.00000 0.00000 0.00000 0.00000 0.02625 D103 0.00006 -0.00000 0.00000 -0.00000 -0.00000 0.00006 D104 3.13020 -0.00000 0.00000 -0.00000 -0.00000 3.13020 D105 -0.02370 -0.00000 0.00000 -0.00000 -0.00000 -0.02370 D106 3.10266 -0.00000 0.00000 -0.00000 -0.00000 3.10266 D107 -3.12688 0.00000 0.00000 -0.00000 -0.00000 -3.12688 D108 -0.00052 0.00000 0.00000 0.00000 0.00000 -0.00052 D109 3.14074 -0.00000 0.00000 -0.00000 -0.00000 3.14074 D110 0.00069 -0.00000 0.00000 0.00000 0.00000 0.00069 D111 0.01069 0.00000 0.00000 0.00000 0.00000 0.01069 D112 -3.12936 0.00000 0.00000 0.00000 0.00000 -3.12936 D113 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D114 -0.00107 -0.00000 0.00000 0.00000 0.00000 -0.00107 D115 -0.00097 0.00000 0.00000 -0.00000 -0.00000 -0.00097 D116 3.13897 0.00000 0.00000 -0.00000 -0.00000 3.13897 D117 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D118 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D119 -3.13942 0.00000 0.00000 -0.00000 -0.00000 -3.13942 D120 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D121 3.12684 -0.00000 0.00000 0.00000 0.00000 3.12684 D122 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D123 -0.01266 0.00000 0.00000 0.00000 0.00000 -0.01266 D124 -3.13926 -0.00000 0.00000 -0.00000 -0.00000 -3.13926 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.197263D-12 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7452 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7133 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3606 -DE/DX = 0.0 ! ! R4 R(3,28) 1.345 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4072 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9728 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3589 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3508 -DE/DX = 0.0 ! ! R9 R(5,12) 1.445 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3258 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3591 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3214 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3061 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3788 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1688 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0812 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0823 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5501 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0928 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0925 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5632 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5201 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5286 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0944 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0924 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0925 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0931 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3751 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0804 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4638 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4247 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4037 -DE/DX = 0.0 ! ! R34 R(20,25) 1.403 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3835 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0859 -DE/DX = 0.0 ! ! R37 R(22,23) 1.4041 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0848 -DE/DX = 0.0 ! ! R39 R(23,24) 1.4027 -DE/DX = 0.0 ! ! R40 R(24,25) 1.385 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0849 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0846 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3957 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3961 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3868 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0826 -DE/DX = 0.0 ! ! R47 R(28,29) 1.387 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3908 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0838 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3854 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0841 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.321 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.6651 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.6763 -DE/DX = 0.0 ! ! A4 A(6,5,12) 120.4259 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.6928 -DE/DX = 0.0 ! ! A6 A(5,6,10) 101.6861 -DE/DX = 0.0 ! ! A7 A(10,7,11) 101.94 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.0732 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.9623 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.1067 -DE/DX = 0.0 ! ! A11 A(7,10,32) 122.9294 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.731 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.6504 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.6157 -DE/DX = 0.0 ! ! A15 A(5,12,13) 112.1544 -DE/DX = 0.0 ! ! A16 A(5,12,44) 109.0642 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.5814 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.5956 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.8082 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.4959 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.8246 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.4417 -DE/DX = 0.0 ! ! A23 A(4,13,26) 106.7557 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.5856 -DE/DX = 0.0 ! ! A25 A(12,13,26) 109.5096 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.6817 -DE/DX = 0.0 ! ! A27 A(13,14,15) 110.9241 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.641 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.8682 -DE/DX = 0.0 ! ! A30 A(15,14,16) 110.172 -DE/DX = 0.0 ! ! A31 A(15,14,35) 109.1336 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.014 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.1483 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.8888 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.6579 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.5791 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.267 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.2202 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.794 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.1717 -DE/DX = 0.0 ! ! A41 A(8,16,14) 124.033 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.7295 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.547 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.7149 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.0806 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.6778 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.2391 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.2338 -DE/DX = 0.0 ! ! A49 A(18,20,25) 120.1728 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.5933 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.9982 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.0543 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.9441 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.9376 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.4269 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.6348 -DE/DX = 0.0 ! ! A57 A(19,23,22) 120.1273 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.3151 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.5576 -DE/DX = 0.0 ! ! A60 A(23,24,25) 120.0083 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.6381 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.3535 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.9041 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.1352 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.9598 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.5099 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.4074 -DE/DX = 0.0 ! ! A68 A(27,26,31) 117.0458 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.9496 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.6185 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.4286 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.6876 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.8811 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.4313 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.2241 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.2314 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.5444 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.2267 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.5303 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.2428 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.283 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.5891 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.1224 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9064 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.1004 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) -0.0341 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 179.5628 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.2678 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.7556 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 67.6794 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -53.2947 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -173.6819 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.5763 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 175.8601 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.7179 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) 179.8606 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -175.4313 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 5.1472 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -90.5319 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 146.6101 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 29.6667 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 83.6936 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -39.1644 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -156.1078 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.2779 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.2788 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.1299 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6776 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.5006 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.8938 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.2113 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -179.7995 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.4285 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) 179.8902 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 54.3519 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 175.8403 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -62.5749 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 176.3405 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -62.1711 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 59.4137 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -63.9527 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 57.5357 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 179.1206 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -57.9395 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 64.6447 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -177.4087 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) -179.0558 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -56.4716 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 61.4749 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 60.0666 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -177.3493 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -59.4027 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -2.0875 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.8124 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 116.7565 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -60.9684 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -122.3208 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 59.9543 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 58.074 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 178.2914 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -61.6059 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.7817 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 55.4357 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 175.5384 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 176.7822 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -63.0004 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 57.1023 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 132.3859 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -48.0593 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -104.5926 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 74.9623 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 14.5285 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -165.9167 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.448 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.8681 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 178.474 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -0.9461 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 172.1672 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -7.9852 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -8.4421 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 171.4055 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.5328 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.1424 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.3172 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 179.0077 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.6132 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.0271 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.2384 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.8787 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.1601 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8549 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -179.1721 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.5227 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) -179.9932 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.08 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.3096 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.6172 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9159 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.0054 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.1574 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.9321 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0041 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.6415 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.9058 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2684 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -177.84 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 1.504 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) 0.0034 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.3474 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -1.3579 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 177.7695 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.1572 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) -0.0298 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.951 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) 0.0396 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.6123 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.299 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9668 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) -0.0615 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) -0.0556 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.8497 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0286 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) 179.906 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.8754 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0019 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.155 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) 0.0137 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.7252 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) -179.8665 -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 0.375722D+01 0.954990D+01 0.318550D+02 x -0.358352D+01 -0.910840D+01 -0.303823D+02 y 0.255204D+00 0.648663D+00 0.216371D+01 z -0.109998D+01 -0.279587D+01 -0.932602D+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 0.325985D+03 0.483060D+02 0.537477D+02 aniso 0.261626D+03 0.387690D+02 0.431364D+02 xx 0.351240D+03 0.520484D+02 0.579116D+02 yx -0.585177D+02 -0.867143D+01 -0.964827D+01 yy 0.230624D+03 0.341749D+02 0.380247D+02 zx 0.432329D+02 0.640645D+01 0.712814D+01 zy -0.100992D+03 -0.149655D+02 -0.166514D+02 zz 0.396092D+03 0.586948D+02 0.653068D+02 ---------------------------------------------------------------------- Dipole orientation: 16 -12.96070504 -15.69555661 2.62252681 9 -5.30472932 -20.50969562 3.45379850 9 2.35838458 -18.15886296 -2.94794516 8 -6.52186163 -16.47933675 -3.36529663 7 -7.40477251 -21.78255894 -3.41359406 7 -8.30958019 -21.47012483 -5.79637441 7 -5.20158533 -24.44382236 -5.72185421 7 -11.27962082 -14.61916301 -1.79920365 7 -19.28175642 -9.76774319 -12.78267446 6 -6.92527832 -23.11384019 -7.08445174 6 -5.55410295 -23.54069411 -3.42061729 6 -8.29714068 -20.19798544 -1.37672854 6 -6.66337522 -17.78814454 -1.05488003 6 -7.84077429 -16.06555605 1.03625801 6 -6.29670454 -13.64720419 1.37085614 6 -10.53070963 -15.42885490 0.40877995 6 -15.05751391 -14.64534088 0.39026130 6 -13.84553391 -14.17048109 -1.85884713 6 -18.35563876 -10.52389583 -10.92560302 6 -15.02076271 -13.24730757 -4.18663142 6 -17.65689834 -13.06163149 -4.41664641 6 -18.75725122 -12.17078787 -6.61450465 6 -17.23058882 -11.44261246 -8.65875388 6 -14.59446927 -11.62897540 -8.45357928 6 -13.51334226 -12.52065957 -6.24302489 6 -3.97791151 -18.53538250 -0.36052251 6 -1.97003792 -17.96561133 -1.97309456 6 0.45962381 -18.73199894 -1.35859409 6 1.00060169 -20.06866467 0.83012273 6 -0.98249367 -20.64865199 2.45455431 6 -3.40761163 -19.87995036 1.83665846 1 -7.18646717 -23.36726340 -9.09500529 1 -4.55332525 -24.09607271 -1.72566559 1 -8.20914848 -15.83671637 -3.71139191 1 -7.83204169 -17.12648229 2.81154934 1 -17.03225174 -14.40814807 0.85166713 1 -18.86726739 -13.64050729 -2.86403378 1 -20.79676218 -12.03873710 -6.77489198 1 -13.41255943 -11.06897112 -10.03239950 1 -11.47448423 -12.65378249 -6.08200881 1 -2.32610541 -16.94317571 -3.70888681 1 2.92434135 -20.63824261 1.24165882 1 -0.67504632 -21.69140501 4.19099527 1 -8.32270206 -21.29710170 0.37135402 1 -10.23699445 -19.67044412 -1.84713814 1 -6.19451691 -12.61608028 -0.41455648 1 -7.15227909 -12.41829975 2.79215126 1 -4.37123718 -14.08956502 1.97421274 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.375722D+01 0.954990D+01 0.318550D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.375722D+01 0.954990D+01 0.318550D+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 0.325985D+03 0.483060D+02 0.537477D+02 aniso 0.261626D+03 0.387690D+02 0.431364D+02 xx 0.375216D+03 0.556013D+02 0.618648D+02 yx -0.680854D+02 -0.100892D+02 -0.112258D+02 yy 0.212470D+03 0.314848D+02 0.350316D+02 zx 0.573341D+02 0.849604D+01 0.945312D+01 zy -0.719192D+02 -0.106573D+02 -0.118579D+02 zz 0.390270D+03 0.578321D+02 0.643468D+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,-2.9398093534,8.02665705 3,6.6992951852\F,-2.0311446573,10.7980001782,2.8794793142\F,2.33923230 95,9.5315435899,-0.0809038353\O,1.1127998937,8.395458585,4.4053599359\ N,1.1393566876,11.1666384115,5.0490756231\N,2.1918057583,10.8922558507 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5,10.9499720739,0.8577934433\C,-0.9341606342,10.4581250909,2.149878773 3\H,4.0830944373,11.8038139559,5.8760430301\H,0.7959315698,12.52281368 57,3.431568404\H,1.0058491399,7.9994283031,5.2874757406\H,-2.193025343 5,8.9239653802,4.1329414766\H,-2.7186445593,7.1761996982,8.9823321922\ H,-1.1513932773,6.5892143594,10.4565488973\H,0.477421179,5.5528819481, 11.978703452\H,3.2537485123,5.1202650747,8.7216120788\H,1.6058772994,6 .1493037678,7.1883927756\H,1.956463056,8.7389499408,2.3576105299\H,0.3 791836482,11.0044900037,-0.9265033627\H,-1.6458865361,11.5703708275,0. 4710841141\H,-0.927771765,11.0223649968,4.9085367327\H,-0.1513921727,1 0.0341425868,6.1599351892\H,-0.4275914678,6.4731479382,3.6441440822\H, -2.2014921899,6.4587228719,3.6236328681\H,-1.3082459063,7.3843109112,2 .4067952378\\Version=ES64L-G16RevA.03\HF=-1795.278048\RMSD=4.425e-09\R MSF=1.173e-06\ZeroPoint=0.3577619\Thermal=0.3843688\Dipole=-3.5835189, 0.2552036,-1.0999807\DipoleDeriv=-0.2699979,0.0159221,0.2304304,0.2110 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T. A. EDISON. Job cpu time: 0 days 5 hours 15 minutes 52.9 seconds. Elapsed time: 0 days 1 hours 19 minutes 5.3 seconds. File lengths (MBytes): RWF= 1790 Int= 0 D2E= 0 Chk= 42 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 11 13:37:29 2024.