Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_M06L_opt_chlorobenzene.com Output=Isavuconazole_GALJUC_2113413_M06L_opt_chlorobenzene.log Initial command: /opt/g16/l1.exe "/tmp/Gau-12666.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= 12668. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 11-Jan-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # m06l/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, solv ent=chlorobenzene) ---------------------------------------------------------------------- 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=14,74=-53,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=14/2; 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=14,74=-53,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=14/2; 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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 = 0.00864 SCF Done: E(RM06L) = -1795.28544317 A.U. after 15 cycles NFock= 15 Conv=0.49D-08 -V/T= 2.0065 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.59163 -24.54436 -24.53346 -18.99438 -14.28179 Alpha occ. eigenvalues -- -14.21644 -14.21285 -14.19615 -14.18577 -10.15911 Alpha occ. eigenvalues -- -10.15559 -10.15363 -10.14729 -10.12913 -10.12192 Alpha occ. eigenvalues -- -10.11831 -10.11505 -10.11179 -10.10945 -10.10780 Alpha occ. eigenvalues -- -10.10318 -10.09996 -10.09554 -10.09460 -10.09381 Alpha occ. eigenvalues -- -10.08842 -10.08759 -10.08501 -10.08484 -10.08073 Alpha occ. eigenvalues -- -10.06591 -7.94574 -5.85719 -5.85304 -5.84915 Alpha occ. eigenvalues -- -1.21429 -1.20848 -1.04554 -1.01707 -0.95122 Alpha occ. eigenvalues -- -0.87665 -0.87244 -0.84738 -0.84604 -0.81333 Alpha occ. eigenvalues -- -0.79624 -0.78394 -0.77092 -0.74792 -0.73667 Alpha occ. eigenvalues -- -0.72745 -0.70937 -0.70178 -0.64441 -0.63313 Alpha occ. eigenvalues -- -0.61523 -0.60087 -0.59698 -0.58861 -0.57457 Alpha occ. eigenvalues -- -0.56278 -0.56032 -0.53143 -0.52792 -0.51117 Alpha occ. eigenvalues -- -0.50530 -0.50303 -0.49138 -0.48067 -0.46902 Alpha occ. eigenvalues -- -0.45843 -0.44887 -0.44135 -0.43843 -0.43077 Alpha occ. eigenvalues -- -0.42848 -0.42278 -0.41774 -0.41248 -0.40760 Alpha occ. eigenvalues -- -0.40470 -0.40254 -0.39812 -0.39392 -0.39193 Alpha occ. eigenvalues -- -0.38173 -0.37985 -0.37611 -0.36936 -0.35561 Alpha occ. eigenvalues -- -0.35283 -0.35011 -0.34510 -0.33941 -0.33514 Alpha occ. eigenvalues -- -0.32937 -0.32866 -0.32677 -0.31569 -0.31299 Alpha occ. eigenvalues -- -0.30719 -0.30258 -0.28586 -0.27522 -0.26898 Alpha occ. eigenvalues -- -0.26562 -0.25804 -0.25471 -0.25068 -0.24741 Alpha occ. eigenvalues -- -0.23769 -0.22364 -0.21686 Alpha virt. eigenvalues -- -0.09147 -0.06330 -0.04944 -0.04451 -0.02953 Alpha virt. eigenvalues -- -0.02250 -0.01484 0.00066 0.00231 0.02170 Alpha virt. eigenvalues -- 0.05658 0.06551 0.07260 0.08181 0.08792 Alpha virt. eigenvalues -- 0.09800 0.10040 0.11195 0.11338 0.11583 Alpha virt. eigenvalues -- 0.12544 0.12648 0.13008 0.13855 0.14540 Alpha virt. eigenvalues -- 0.14625 0.14884 0.15308 0.15893 0.16133 Alpha virt. eigenvalues -- 0.16889 0.17052 0.17406 0.18426 0.19369 Alpha virt. eigenvalues -- 0.20179 0.20430 0.20794 0.21385 0.21779 Alpha virt. eigenvalues -- 0.22825 0.23667 0.24312 0.24647 0.25520 Alpha virt. eigenvalues -- 0.26655 0.28214 0.28528 0.28968 0.29891 Alpha virt. eigenvalues -- 0.31147 0.31353 0.32324 0.33263 0.34505 Alpha virt. eigenvalues -- 0.35987 0.36825 0.37833 0.38084 0.39025 Alpha virt. eigenvalues -- 0.40268 0.41698 0.43273 0.44913 0.46629 Alpha virt. eigenvalues -- 0.47187 0.47995 0.48952 0.49367 0.49966 Alpha virt. eigenvalues -- 0.50428 0.51400 0.51893 0.52013 0.52565 Alpha virt. eigenvalues -- 0.53441 0.53605 0.53799 0.54442 0.54841 Alpha virt. eigenvalues -- 0.55291 0.55759 0.56057 0.56635 0.56925 Alpha virt. eigenvalues -- 0.56984 0.57408 0.57684 0.58417 0.58489 Alpha virt. eigenvalues -- 0.58777 0.59347 0.59872 0.60265 0.60820 Alpha virt. eigenvalues -- 0.61828 0.61994 0.62906 0.63724 0.63920 Alpha virt. eigenvalues -- 0.64564 0.64657 0.64959 0.65415 0.67095 Alpha virt. eigenvalues -- 0.68553 0.68650 0.69523 0.70263 0.71361 Alpha virt. eigenvalues -- 0.71479 0.71969 0.72634 0.73578 0.74504 Alpha virt. eigenvalues -- 0.75158 0.75498 0.76048 0.76247 0.76890 Alpha virt. eigenvalues -- 0.77564 0.77810 0.78250 0.78674 0.79460 Alpha virt. eigenvalues -- 0.79748 0.80133 0.80175 0.81059 0.81553 Alpha virt. eigenvalues -- 0.81806 0.82815 0.83053 0.83821 0.84269 Alpha virt. eigenvalues -- 0.84603 0.85130 0.85791 0.86354 0.86581 Alpha virt. eigenvalues -- 0.86909 0.87269 0.87969 0.88200 0.89416 Alpha virt. eigenvalues -- 0.90363 0.91076 0.91869 0.92389 0.92763 Alpha virt. eigenvalues -- 0.94129 0.94338 0.94996 0.96784 0.96884 Alpha virt. eigenvalues -- 0.98572 0.98948 1.00449 1.00783 1.01200 Alpha virt. eigenvalues -- 1.03493 1.03989 1.05293 1.07180 1.08683 Alpha virt. eigenvalues -- 1.09047 1.10164 1.10430 1.10862 1.12679 Alpha virt. eigenvalues -- 1.13289 1.13853 1.15517 1.16153 1.16620 Alpha virt. eigenvalues -- 1.17433 1.18907 1.19306 1.20086 1.20227 Alpha virt. eigenvalues -- 1.20969 1.22482 1.23313 1.25596 1.25877 Alpha virt. eigenvalues -- 1.26791 1.27206 1.27827 1.28271 1.29369 Alpha virt. eigenvalues -- 1.30121 1.31455 1.32551 1.33036 1.33167 Alpha virt. eigenvalues -- 1.33522 1.33711 1.34239 1.34323 1.35277 Alpha virt. eigenvalues -- 1.36001 1.37077 1.38218 1.38877 1.39772 Alpha virt. eigenvalues -- 1.41032 1.42289 1.42973 1.44031 1.44829 Alpha virt. eigenvalues -- 1.46175 1.46307 1.47286 1.48365 1.48779 Alpha virt. eigenvalues -- 1.49917 1.51102 1.51941 1.53595 1.54057 Alpha virt. eigenvalues -- 1.54827 1.56143 1.58697 1.60991 1.61120 Alpha virt. eigenvalues -- 1.61676 1.64187 1.65617 1.67432 1.67615 Alpha virt. eigenvalues -- 1.68955 1.72534 1.72819 1.73480 1.73889 Alpha virt. eigenvalues -- 1.75304 1.75683 1.76577 1.77340 1.78223 Alpha virt. eigenvalues -- 1.78495 1.79197 1.79999 1.80776 1.81116 Alpha virt. eigenvalues -- 1.81918 1.82214 1.83052 1.84509 1.84941 Alpha virt. eigenvalues -- 1.85658 1.86258 1.86642 1.88139 1.88370 Alpha virt. eigenvalues -- 1.89204 1.90220 1.90967 1.91390 1.91796 Alpha virt. eigenvalues -- 1.92115 1.92174 1.92476 1.93041 1.93729 Alpha virt. eigenvalues -- 1.94487 1.96029 1.96342 1.96536 1.97488 Alpha virt. eigenvalues -- 1.98108 1.99576 2.01139 2.01171 2.02776 Alpha virt. eigenvalues -- 2.03561 2.04367 2.04969 2.05993 2.06502 Alpha virt. eigenvalues -- 2.07292 2.07811 2.08578 2.08946 2.10653 Alpha virt. eigenvalues -- 2.10804 2.11810 2.13067 2.14567 2.15095 Alpha virt. eigenvalues -- 2.15966 2.17321 2.20449 2.21521 2.22533 Alpha virt. eigenvalues -- 2.22968 2.24421 2.24673 2.26308 2.26677 Alpha virt. eigenvalues -- 2.27052 2.27720 2.28779 2.29839 2.30279 Alpha virt. eigenvalues -- 2.30695 2.32143 2.32983 2.33367 2.33943 Alpha virt. eigenvalues -- 2.35931 2.36065 2.36424 2.37018 2.37599 Alpha virt. eigenvalues -- 2.39576 2.40137 2.40902 2.41540 2.41673 Alpha virt. eigenvalues -- 2.42491 2.44199 2.44927 2.46434 2.47214 Alpha virt. eigenvalues -- 2.48053 2.49104 2.49826 2.50317 2.51058 Alpha virt. eigenvalues -- 2.52403 2.53375 2.53584 2.55291 2.56041 Alpha virt. eigenvalues -- 2.57574 2.58236 2.58718 2.59546 2.61039 Alpha virt. eigenvalues -- 2.61259 2.61890 2.63137 2.64027 2.64523 Alpha virt. eigenvalues -- 2.65354 2.66251 2.66864 2.67209 2.68074 Alpha virt. eigenvalues -- 2.69006 2.71032 2.71410 2.72748 2.73103 Alpha virt. eigenvalues -- 2.74792 2.76699 2.77878 2.78491 2.78825 Alpha virt. eigenvalues -- 2.80146 2.81694 2.82876 2.84642 2.85349 Alpha virt. eigenvalues -- 2.86028 2.86165 2.87595 2.89958 2.91975 Alpha virt. eigenvalues -- 2.93047 2.94406 2.96205 2.96764 2.98431 Alpha virt. eigenvalues -- 2.99960 3.01181 3.06301 3.08344 3.10209 Alpha virt. eigenvalues -- 3.10740 3.11293 3.12474 3.13327 3.17061 Alpha virt. eigenvalues -- 3.18134 3.22314 3.22467 3.24795 3.26654 Alpha virt. eigenvalues -- 3.30734 3.30913 3.31314 3.34368 3.38534 Alpha virt. eigenvalues -- 3.40827 3.42730 3.44003 3.46373 3.49610 Alpha virt. eigenvalues -- 3.49782 3.51220 3.51658 3.52243 3.54310 Alpha virt. eigenvalues -- 3.57284 3.58301 3.65870 3.81143 3.86209 Alpha virt. eigenvalues -- 3.86503 4.02337 4.12134 4.14108 4.14340 Alpha virt. eigenvalues -- 4.17393 4.18563 4.21245 4.22874 4.23091 Alpha virt. eigenvalues -- 4.26775 4.30440 4.33180 4.34920 4.39107 Alpha virt. eigenvalues -- 4.41130 4.46250 4.48477 4.51061 4.52206 Alpha virt. eigenvalues -- 4.53440 4.55631 4.61625 4.72548 4.73213 Alpha virt. eigenvalues -- 4.76748 4.84274 4.95093 5.00222 5.35339 Alpha virt. eigenvalues -- 5.78062 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.335154 -0.000066 0.000000 -0.000363 -0.000022 -0.000002 2 F -0.000066 9.155443 0.000000 0.000018 -0.000068 -0.000001 3 F 0.000000 0.000000 9.141553 0.000000 -0.000000 -0.000000 4 O -0.000363 0.000018 0.000000 8.275667 -0.002244 0.002582 5 N -0.000022 -0.000068 -0.000000 -0.002244 6.745387 0.273674 6 N -0.000002 -0.000001 -0.000000 0.002582 0.273674 6.827939 7 N -0.000000 -0.000000 0.000000 -0.000069 -0.082536 -0.067937 8 N -0.077973 -0.000000 0.000000 -0.011864 -0.000014 -0.000029 9 N -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 10 C -0.000000 0.000000 -0.000000 0.000342 -0.120589 0.459024 11 C -0.000000 0.000020 -0.000001 0.000857 0.371134 -0.105477 12 C 0.000779 -0.005396 0.000000 -0.055959 0.235546 -0.050539 13 C 0.001824 0.001156 -0.000034 0.218628 -0.053376 -0.001830 14 C -0.060291 -0.006969 0.000000 -0.049619 0.003745 -0.000007 15 C 0.001068 -0.000074 -0.000000 -0.004922 -0.000089 0.000000 16 C 0.290952 0.000247 -0.000000 -0.007547 0.000011 -0.000039 17 C 0.306541 -0.000000 0.000000 -0.000034 0.000000 0.000001 18 C -0.086594 0.000000 -0.000000 0.000407 0.000001 -0.000003 19 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 20 C 0.002396 -0.000000 -0.000000 0.000068 0.000000 -0.000004 21 C 0.000250 -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 -0.000235 -0.055534 0.003244 -0.050350 -0.003068 0.000029 27 C 0.000003 0.003005 -0.033348 -0.007639 0.000339 0.000044 28 C 0.000000 -0.000076 0.257178 0.000547 -0.000020 0.000001 29 C 0.000000 0.002989 -0.038957 -0.000006 0.000017 0.000000 30 C -0.000001 -0.040153 0.003178 -0.000069 0.000002 0.000000 31 C -0.000013 0.251474 0.000137 0.002239 -0.000779 -0.000012 32 H 0.000000 -0.000000 0.000000 0.000002 0.005048 -0.046942 33 H -0.000000 -0.000041 -0.000001 0.000027 -0.044177 0.002944 34 H 0.000740 0.000002 0.000000 0.281943 -0.000784 0.002698 35 H -0.004928 0.014180 -0.000000 0.003399 -0.000034 -0.000002 36 H -0.029329 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000029 -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 0.000130 0.000000 -0.000006 41 H 0.000001 -0.000016 -0.000768 0.011968 -0.000059 0.000019 42 H -0.000000 -0.000020 -0.000897 0.000000 0.000000 0.000000 43 H 0.000000 -0.000160 -0.000020 0.000000 0.000000 0.000000 44 H 0.000137 0.012186 -0.000000 0.003227 -0.032957 0.002780 45 H -0.001797 0.000135 -0.000000 -0.002404 -0.033866 0.003963 46 H 0.000110 -0.000006 0.000000 0.011206 -0.000002 -0.000000 47 H 0.001259 -0.000002 0.000000 0.000177 0.000001 -0.000000 48 H -0.000222 0.000074 -0.000000 0.000065 -0.000000 -0.000000 7 8 9 10 11 12 1 S -0.000000 -0.077973 -0.000000 -0.000000 -0.000000 0.000779 2 F -0.000000 -0.000000 0.000000 0.000000 0.000020 -0.005396 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000001 0.000000 4 O -0.000069 -0.011864 0.000000 0.000342 0.000857 -0.055959 5 N -0.082536 -0.000014 -0.000000 -0.120589 0.371134 0.235546 6 N -0.067937 -0.000029 -0.000000 0.459024 -0.105477 -0.050539 7 N 6.780485 0.000000 0.000000 0.447629 0.504036 0.005963 8 N 0.000000 6.999059 -0.000000 0.000000 -0.000003 -0.005057 9 N 0.000000 -0.000000 6.733959 -0.000000 -0.000000 0.000000 10 C 0.447629 0.000000 -0.000000 4.734866 -0.129948 0.008923 11 C 0.504036 -0.000003 -0.000000 -0.129948 4.731935 -0.035263 12 C 0.005963 -0.005057 0.000000 0.008923 -0.035263 5.066608 13 C 0.000039 -0.001658 -0.000000 0.000237 -0.004346 0.331060 14 C -0.000000 -0.061153 0.000000 0.000006 0.000118 -0.071429 15 C 0.000000 -0.003502 -0.000000 -0.000000 -0.000001 0.004879 16 C -0.000000 0.400046 0.000000 0.000001 -0.000010 -0.006621 17 C 0.000000 -0.110477 -0.000000 0.000000 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-0.000043 -0.000021 35 H 0.000003 0.000065 0.000304 0.004835 -0.003305 -0.003794 36 H 0.000000 0.000000 -0.000003 -0.000000 0.000000 -0.000000 37 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 -0.000000 0.000001 0.000038 0.000000 -0.000000 41 H 0.000012 -0.000022 -0.000016 0.000017 0.000002 -0.000018 42 H -0.004103 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.497776 0.000003 -0.000000 0.000000 0.000000 -0.000001 44 H 0.000003 0.533056 -0.022021 -0.000014 -0.000001 -0.000003 45 H -0.000000 -0.022021 0.534777 -0.000003 -0.000003 -0.000003 46 H 0.000000 -0.000014 -0.000003 0.548678 -0.027111 -0.026877 47 H 0.000000 -0.000001 -0.000003 -0.027111 0.552291 -0.026365 48 H -0.000001 -0.000003 -0.000003 -0.026877 -0.026365 0.557016 Mulliken charges: 1 1 S 0.320564 2 F -0.332346 3 F -0.331265 4 O -0.620329 5 N -0.260219 6 N -0.302875 7 N -0.519243 8 N -0.539653 9 N -0.521818 10 C 0.188924 11 C 0.263207 12 C -0.112271 13 C 0.312624 14 C -0.141248 15 C -0.372097 16 C 0.071384 17 C -0.414301 18 C 0.306548 19 C 0.271292 20 C 0.072198 21 C -0.162254 22 C -0.136953 23 C 0.060201 24 C -0.132941 25 C -0.147798 26 C -0.049711 27 C -0.214212 28 C 0.422208 29 C -0.214992 30 C -0.205227 31 C 0.366418 32 H 0.167085 33 H 0.179654 34 H 0.360671 35 H 0.148722 36 H 0.208259 37 H 0.154765 38 H 0.182722 39 H 0.182854 40 H 0.164337 41 H 0.189203 42 H 0.182460 43 H 0.185192 44 H 0.171470 45 H 0.165980 46 H 0.147685 47 H 0.144679 48 H 0.140449 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.320564 2 F -0.332346 3 F -0.331265 4 O -0.259658 5 N -0.260219 6 N -0.302875 7 N -0.519243 8 N -0.539653 9 N -0.521818 10 C 0.356009 11 C 0.442861 12 C 0.225179 13 C 0.312624 14 C 0.007474 15 C 0.060716 16 C 0.071384 17 C -0.206042 18 C 0.306548 19 C 0.271292 20 C 0.072198 21 C -0.007489 22 C 0.045769 23 C 0.060201 24 C 0.049913 25 C 0.016539 26 C -0.049711 27 C -0.025009 28 C 0.422208 29 C -0.032533 30 C -0.020035 31 C 0.366418 Electronic spatial extent (au): = 99961.0425 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.2494 Y= 1.0592 Z= -3.2224 Tot= 10.7961 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.0378 YY= -185.5978 ZZ= -234.6988 XY= -82.6229 XZ= -79.3972 YZ= -5.3979 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.0737 YY= 20.5137 ZZ= -28.5873 XY= -82.6229 XZ= -79.3972 YZ= -5.3979 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -278.9420 YYY= -4913.2621 ZZZ= -3935.5162 XYY= -861.3394 XXY= -1652.8368 XXZ= -1191.3334 XZZ= -913.8871 YZZ= -1567.5538 YYZ= -1149.2972 XYZ= -480.3877 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4024.8995 YYYY= -90400.2222 ZZZZ= -59519.1217 XXXY= -2069.0809 XXXZ= -2646.1453 YYYX= -10198.2203 YYYZ= -26092.1078 ZZZX= -11669.8703 ZZZY= -24146.1975 XXYY= -15860.3244 XXZZ= -10696.8818 YYZZ= -21483.6073 XXYZ= -8292.7451 YYXZ= -4231.4239 ZZXY= -4824.6238 N-N= 3.125193200368D+03 E-N=-1.045266595129D+04 KE= 1.783701998277D+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 0.000815540 -0.000492259 0.000552896 2 9 0.001086555 -0.000349826 -0.000519071 3 9 0.002505219 -0.000669837 -0.001398925 4 8 0.002592330 0.000041170 0.000585826 5 7 0.000762951 0.001414772 -0.001660179 6 7 0.000620967 0.001351499 -0.001143207 7 7 0.002129541 0.000075743 0.000799786 8 7 0.001578214 -0.000015360 -0.000669849 9 7 0.000830958 -0.000440981 0.000722524 10 6 0.002421813 -0.000059658 0.001522593 11 6 -0.004403613 -0.002032897 -0.000112643 12 6 -0.002318087 -0.000630732 -0.000026866 13 6 -0.001753500 0.000466756 -0.000759697 14 6 -0.000080740 0.000413563 0.000073315 15 6 0.000088817 0.000160892 -0.000151260 16 6 -0.001325339 0.000356244 0.000374647 17 6 -0.000221304 0.000018233 -0.000008744 18 6 -0.000417285 0.000256346 -0.000056590 19 6 -0.001472708 0.000848333 -0.001412195 20 6 -0.000317933 0.000069655 -0.000239951 21 6 -0.000840834 0.000288840 0.000780712 22 6 -0.000309579 -0.000118317 0.001235461 23 6 -0.000077903 0.000021126 0.000009042 24 6 0.001399469 -0.000361094 -0.000691304 25 6 0.000453062 -0.000073600 -0.000220848 26 6 -0.000196310 0.000186639 0.000436239 27 6 0.000485207 0.000201328 -0.000336033 28 6 -0.003071130 0.000763867 0.001793478 29 6 0.000411599 -0.000078037 -0.000307225 30 6 -0.000198844 0.000048799 0.000015252 31 6 -0.000759251 0.000275164 0.000253835 32 1 0.000258312 0.000015713 0.000151955 33 1 -0.000084774 -0.000051801 0.000431635 34 1 -0.001114528 -0.001167336 0.000540375 35 1 0.000376824 -0.000349433 0.000107304 36 1 -0.000242571 0.000174591 -0.000028923 37 1 0.000363465 -0.000332111 0.000073294 38 1 -0.000390256 0.000180180 -0.000197066 39 1 -0.000139810 0.000072706 -0.000347347 40 1 0.000343081 -0.000183412 0.000104528 41 1 -0.000005243 -0.000174555 -0.000356340 42 1 -0.000286513 0.000092150 0.000020058 43 1 0.000247053 -0.000045263 -0.000140535 44 1 0.000555057 -0.000285776 0.000452639 45 1 -0.000315137 0.000174136 -0.000301147 46 1 -0.000010403 -0.000328961 0.000061322 47 1 0.000193061 0.000302887 0.000028429 48 1 -0.000165499 -0.000030086 -0.000041200 ------------------------------------------------------------------- Cartesian Forces: Max 0.004403613 RMS 0.000883549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003682425 RMS 0.000554597 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=-4.83023733D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05252742 RMS(Int)= 0.00056628 Iteration 2 RMS(Cart)= 0.00096267 RMS(Int)= 0.00000371 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30093 -0.00036 0.00000 -0.00119 -0.00119 3.29974 R2 3.23871 -0.00077 0.00000 -0.00235 -0.00235 3.23637 R3 2.57217 -0.00124 0.00000 -0.00235 -0.00235 2.56981 R4 2.53766 0.00294 0.00000 0.00519 0.00519 2.54285 R5 2.65595 0.00201 0.00000 0.00449 0.00449 2.66044 R6 1.83638 0.00102 0.00000 0.00192 0.00192 1.83830 R7 2.56755 0.00141 0.00000 0.00238 0.00238 2.56993 R8 2.55514 -0.00225 0.00000 -0.00429 -0.00429 2.55085 R9 2.72712 0.00184 0.00000 0.00468 0.00468 2.73180 R10 2.50522 0.00015 0.00000 0.00027 0.00028 2.50549 R11 2.56785 0.00025 0.00000 0.00074 0.00074 2.56859 R12 2.49393 0.00368 0.00000 0.00606 0.00606 2.49998 R13 2.46688 0.00048 0.00000 0.00077 0.00077 2.46765 R14 2.60490 0.00043 0.00000 0.00094 0.00094 2.60584 R15 2.20826 0.00118 0.00000 0.00097 0.00097 2.20923 R16 2.04298 0.00030 0.00000 0.00084 0.00084 2.04382 R17 2.04577 -0.00028 0.00000 -0.00078 -0.00078 2.04499 R18 2.92980 0.00003 0.00000 0.00010 0.00010 2.92991 R19 2.06591 -0.00070 0.00000 -0.00202 -0.00202 2.06389 R20 2.06507 -0.00031 0.00000 -0.00089 -0.00089 2.06418 R21 2.95450 -0.00059 0.00000 -0.00223 -0.00223 2.95227 R22 2.87276 0.00060 0.00000 0.00199 0.00199 2.87474 R23 2.88876 -0.00003 0.00000 -0.00009 -0.00009 2.88867 R24 2.83457 -0.00009 0.00000 -0.00026 -0.00026 2.83431 R25 2.06894 -0.00052 0.00000 -0.00152 -0.00152 2.06743 R26 2.06403 0.00018 0.00000 0.00052 0.00052 2.06454 R27 2.06492 -0.00032 0.00000 -0.00093 -0.00093 2.06399 R28 2.06582 0.00003 0.00000 0.00008 0.00008 2.06590 R29 2.59845 0.00012 0.00000 0.00024 0.00024 2.59869 R30 2.04178 0.00007 0.00000 0.00020 0.00020 2.04198 R31 2.76611 -0.00021 0.00000 -0.00058 -0.00058 2.76553 R32 2.69325 -0.00102 0.00000 -0.00246 -0.00246 2.69079 R33 2.65173 0.00084 0.00000 0.00186 0.00186 2.65359 R34 2.65036 0.00101 0.00000 0.00223 0.00223 2.65260 R35 2.61437 -0.00026 0.00000 -0.00054 -0.00054 2.61382 R36 2.05268 -0.00039 0.00000 -0.00112 -0.00112 2.05157 R37 2.65268 0.00083 0.00000 0.00184 0.00184 2.65452 R38 2.05037 -0.00012 0.00000 -0.00035 -0.00035 2.05002 R39 2.65009 0.00070 0.00000 0.00155 0.00155 2.65165 R40 2.61732 -0.00035 0.00000 -0.00073 -0.00073 2.61659 R41 2.05041 -0.00003 0.00000 -0.00008 -0.00008 2.05033 R42 2.04970 -0.00005 0.00000 -0.00013 -0.00013 2.04956 R43 2.63728 0.00051 0.00000 0.00113 0.00113 2.63841 R44 2.63825 0.00007 0.00000 0.00019 0.00019 2.63844 R45 2.62122 -0.00014 0.00000 -0.00030 -0.00030 2.62092 R46 2.04584 -0.00004 0.00000 -0.00011 -0.00011 2.04572 R47 2.62163 -0.00019 0.00000 -0.00043 -0.00043 2.62120 R48 2.62815 -0.00018 0.00000 -0.00040 -0.00040 2.62775 R49 2.04820 -0.00002 0.00000 -0.00004 -0.00004 2.04816 R50 2.61789 0.00017 0.00000 0.00036 0.00036 2.61826 R51 2.04891 -0.00016 0.00000 -0.00045 -0.00045 2.04846 A1 1.55816 0.00028 0.00000 0.00076 0.00076 1.55892 A2 1.86458 -0.00093 0.00000 -0.00580 -0.00580 1.85878 A3 1.91419 -0.00049 0.00000 -0.00255 -0.00256 1.91164 A4 2.09560 0.00148 0.00000 0.00636 0.00636 2.10197 A5 2.26876 -0.00099 0.00000 -0.00355 -0.00355 2.26522 A6 1.77307 0.00196 0.00000 0.00731 0.00732 1.78038 A7 1.77867 0.00081 0.00000 0.00471 0.00471 1.78338 A8 1.95703 -0.00083 0.00000 -0.00294 -0.00294 1.95410 A9 2.02585 -0.00199 0.00000 -0.00829 -0.00829 2.01756 A10 2.11298 0.00099 0.00000 0.00410 0.00410 2.11707 A11 2.14433 0.00101 0.00000 0.00419 0.00419 2.14853 A12 1.93289 -0.00028 0.00000 -0.00114 -0.00114 1.93175 A13 2.14041 -0.00009 0.00000 -0.00086 -0.00086 2.13955 A14 2.20986 0.00037 0.00000 0.00197 0.00197 2.21183 A15 1.95561 -0.00054 0.00000 -0.00213 -0.00213 1.95348 A16 1.90850 -0.00021 0.00000 -0.00382 -0.00382 1.90469 A17 1.85688 0.00054 0.00000 0.00552 0.00553 1.86240 A18 1.92833 0.00047 0.00000 0.00183 0.00182 1.93015 A19 1.91797 0.00000 0.00000 0.00106 0.00106 1.91903 A20 1.89435 -0.00026 0.00000 -0.00242 -0.00241 1.89193 A21 1.91935 -0.00002 0.00000 -0.00236 -0.00238 1.91697 A22 1.92651 -0.00037 0.00000 -0.00425 -0.00427 1.92224 A23 1.86132 0.00037 0.00000 0.00588 0.00589 1.86721 A24 1.91467 -0.00021 0.00000 -0.00369 -0.00370 1.91097 A25 1.90861 -0.00011 0.00000 0.00085 0.00086 1.90947 A26 1.93274 0.00034 0.00000 0.00382 0.00383 1.93657 A27 1.93456 0.00038 0.00000 0.00117 0.00117 1.93573 A28 1.93186 -0.00085 0.00000 -0.00632 -0.00632 1.92553 A29 1.88346 0.00022 0.00000 0.00256 0.00256 1.88602 A30 1.92304 0.00032 0.00000 0.00079 0.00079 1.92383 A31 1.90527 -0.00030 0.00000 -0.00031 -0.00031 1.90495 A32 1.88435 0.00023 0.00000 0.00224 0.00225 1.88659 A33 1.92032 0.00032 0.00000 0.00260 0.00260 1.92292 A34 1.93721 -0.00034 0.00000 -0.00306 -0.00306 1.93415 A35 1.93096 0.00008 0.00000 0.00081 0.00081 1.93177 A36 1.89614 -0.00006 0.00000 -0.00098 -0.00098 1.89517 A37 1.88885 -0.00001 0.00000 0.00171 0.00171 1.89056 A38 1.88918 0.00001 0.00000 -0.00107 -0.00107 1.88811 A39 1.98562 0.00028 0.00000 0.00122 0.00122 1.98684 A40 2.12811 0.00077 0.00000 0.00303 0.00303 2.13113 A41 2.16943 -0.00105 0.00000 -0.00421 -0.00422 2.16522 A42 1.93292 -0.00020 0.00000 -0.00105 -0.00106 1.93187 A43 2.10565 -0.00018 0.00000 -0.00123 -0.00123 2.10442 A44 2.24442 0.00038 0.00000 0.00232 0.00232 2.24675 A45 1.99102 0.00047 0.00000 0.00202 0.00202 1.99304 A46 2.08855 -0.00015 0.00000 -0.00067 -0.00067 2.08788 A47 2.20357 -0.00032 0.00000 -0.00135 -0.00135 2.20223 A48 2.11664 -0.00033 0.00000 -0.00135 -0.00135 2.11529 A49 2.09737 -0.00011 0.00000 -0.00050 -0.00050 2.09687 A50 2.06917 0.00044 0.00000 0.00185 0.00185 2.07102 A51 2.11220 -0.00026 0.00000 -0.00105 -0.00105 2.11115 A52 2.09378 0.00040 0.00000 0.00224 0.00224 2.09602 A53 2.07712 -0.00014 0.00000 -0.00116 -0.00116 2.07596 A54 2.09435 -0.00047 0.00000 -0.00199 -0.00199 2.09236 A55 2.10291 -0.00023 0.00000 -0.00192 -0.00192 2.10099 A56 2.08591 0.00071 0.00000 0.00391 0.00391 2.08982 A57 2.09742 -0.00038 0.00000 -0.00159 -0.00159 2.09584 A58 2.10126 -0.00063 0.00000 -0.00259 -0.00259 2.09867 A59 2.08450 0.00101 0.00000 0.00418 0.00418 2.08868 A60 2.09621 -0.00072 0.00000 -0.00314 -0.00314 2.09307 A61 2.08583 0.00075 0.00000 0.00397 0.00397 2.08981 A62 2.10114 -0.00002 0.00000 -0.00083 -0.00083 2.10031 A63 2.10991 0.00001 0.00000 0.00016 0.00016 2.11008 A64 2.07752 0.00040 0.00000 0.00246 0.00246 2.07999 A65 2.09573 -0.00041 0.00000 -0.00263 -0.00263 2.09310 A66 2.10249 0.00062 0.00000 0.00248 0.00247 2.10497 A67 2.13634 -0.00009 0.00000 -0.00038 -0.00039 2.13595 A68 2.04355 -0.00053 0.00000 -0.00195 -0.00195 2.04160 A69 2.09396 0.00002 0.00000 0.00015 0.00015 2.09411 A70 2.08620 0.00029 0.00000 0.00180 0.00180 2.08799 A71 2.10293 -0.00030 0.00000 -0.00187 -0.00188 2.10105 A72 2.07306 -0.00048 0.00000 -0.00190 -0.00190 2.07116 A73 2.07489 0.00008 0.00000 0.00035 0.00035 2.07524 A74 2.13524 0.00040 0.00000 0.00154 0.00155 2.13678 A75 2.06458 -0.00027 0.00000 -0.00134 -0.00134 2.06324 A76 2.09634 0.00044 0.00000 0.00256 0.00256 2.09890 A77 2.12226 -0.00017 0.00000 -0.00122 -0.00122 2.12104 A78 2.08080 0.00004 0.00000 0.00018 0.00018 2.08098 A79 2.12232 -0.00027 0.00000 -0.00161 -0.00161 2.12071 A80 2.08005 0.00022 0.00000 0.00143 0.00143 2.08149 A81 2.08290 -0.00039 0.00000 -0.00160 -0.00160 2.08130 A82 2.05196 0.00005 0.00000 0.00016 0.00016 2.05212 A83 2.14824 0.00034 0.00000 0.00142 0.00143 2.14966 A84 3.13954 0.00008 0.00000 0.00466 0.00466 3.14420 A85 3.14417 -0.00010 0.00000 -0.00532 -0.00532 3.13885 D1 -0.00096 -0.00001 0.00000 -0.00134 -0.00134 -0.00231 D2 3.13321 0.00006 0.00000 0.00429 0.00430 3.13751 D3 0.00506 0.00000 0.00000 0.00045 0.00045 0.00551 D4 -3.11719 -0.00005 0.00000 -0.00169 -0.00168 -3.11887 D5 1.12709 0.00055 0.00000 0.04051 0.04051 1.16760 D6 -0.98783 0.00106 0.00000 0.04942 0.04941 -0.93842 D7 -3.08841 0.00062 0.00000 0.04364 0.04365 -3.04476 D8 0.01234 -0.00002 0.00000 -0.00165 -0.00166 0.01068 D9 3.06072 -0.00005 0.00000 0.00074 0.00074 3.06147 D10 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-0.00149 -0.00149 0.00606 D29 3.13945 -0.00002 0.00000 -0.00120 -0.00120 3.13825 D30 0.90846 0.00071 0.00000 0.06880 0.06880 0.97726 D31 3.03046 0.00011 0.00000 0.05961 0.05962 3.09008 D32 -1.12987 0.00034 0.00000 0.06255 0.06255 -1.06732 D33 3.04129 0.00040 0.00000 0.06372 0.06372 3.10501 D34 -1.11990 -0.00021 0.00000 0.05453 0.05453 -1.06536 D35 1.00296 0.00002 0.00000 0.05747 0.05747 1.06042 D36 -1.15199 0.00037 0.00000 0.06255 0.06255 -1.08944 D37 0.97001 -0.00023 0.00000 0.05336 0.05337 1.02338 D38 3.09286 -0.00001 0.00000 0.05630 0.05630 -3.13402 D39 -1.00583 -0.00036 0.00000 -0.02319 -0.02318 -1.02901 D40 1.13346 -0.00028 0.00000 -0.02575 -0.02575 1.10771 D41 -3.09126 -0.00036 0.00000 -0.02509 -0.02509 -3.11635 D42 -3.12353 0.00003 0.00000 -0.01510 -0.01511 -3.13864 D43 -0.98424 0.00011 0.00000 -0.01766 -0.01767 -1.00191 D44 1.07422 0.00004 0.00000 -0.01700 -0.01701 1.05722 D45 1.05134 0.00008 0.00000 -0.01620 -0.01621 1.03513 D46 -3.09256 0.00016 0.00000 -0.01877 -0.01877 -3.11133 D47 -1.03410 0.00009 0.00000 -0.01810 -0.01811 -1.05221 D48 -0.04534 0.00005 0.00000 0.01617 0.01618 -0.02916 D49 3.14061 0.00000 0.00000 0.01239 0.01239 -3.13018 D50 2.02936 0.00018 0.00000 0.01716 0.01716 2.04653 D51 -1.06787 0.00014 0.00000 0.01337 0.01337 -1.05449 D52 -2.14191 0.00007 0.00000 0.01556 0.01556 -2.12635 D53 1.04405 0.00003 0.00000 0.01177 0.01176 1.05581 D54 1.00940 -0.00017 0.00000 0.00326 0.00326 1.01266 D55 3.10872 -0.00026 0.00000 0.00177 0.00177 3.11049 D56 -1.07684 -0.00042 0.00000 -0.00104 -0.00105 -1.07789 D57 -1.13500 0.00043 0.00000 0.00994 0.00994 -1.12506 D58 0.96432 0.00034 0.00000 0.00845 0.00845 0.97277 D59 3.06194 0.00018 0.00000 0.00564 0.00564 3.06758 D60 3.08170 0.00014 0.00000 0.00692 0.00692 3.08862 D61 -1.10216 0.00005 0.00000 0.00543 0.00543 -1.09673 D62 0.99546 -0.00011 0.00000 0.00262 0.00261 0.99807 D63 2.32850 -0.00001 0.00000 0.01037 0.01037 2.33887 D64 -0.82132 0.00007 0.00000 0.01663 0.01663 -0.80469 D65 -1.80870 0.00011 0.00000 0.00809 0.00809 -1.80062 D66 1.32466 0.00020 0.00000 0.01435 0.01435 1.33901 D67 0.27058 0.00007 0.00000 0.00952 0.00952 0.28010 D68 -2.87924 0.00016 0.00000 0.01578 0.01578 -2.86346 D69 -0.00817 0.00001 0.00000 0.00045 0.00045 -0.00771 D70 -3.13931 0.00001 0.00000 0.00013 0.00013 -3.13918 D71 3.11213 0.00005 0.00000 0.00275 0.00276 3.11489 D72 -0.01901 0.00005 0.00000 0.00243 0.00244 -0.01658 D73 2.98821 0.00008 0.00000 0.00601 0.00601 2.99422 D74 -0.15642 0.00008 0.00000 0.00634 0.00634 -0.15008 D75 -0.16436 0.00008 0.00000 0.00636 0.00636 -0.15800 D76 2.97419 0.00009 0.00000 0.00669 0.00669 2.98088 D77 3.13187 0.00002 0.00000 0.00117 0.00117 3.13305 D78 -0.02384 0.00008 0.00000 0.00362 0.00362 -0.02021 D79 -0.00673 0.00002 0.00000 0.00086 0.00086 -0.00588 D80 3.12074 0.00007 0.00000 0.00331 0.00331 3.12405 D81 -3.13348 -0.00002 0.00000 -0.00108 -0.00108 -3.13456 D82 0.00167 -0.00003 0.00000 -0.00127 -0.00127 0.00040 D83 0.00516 -0.00002 0.00000 -0.00077 -0.00077 0.00439 D84 3.14031 -0.00002 0.00000 -0.00096 -0.00096 3.13935 D85 0.00322 -0.00000 0.00000 -0.00016 -0.00016 0.00306 D86 3.13861 0.00001 0.00000 0.00058 0.00058 3.13919 D87 -3.12439 -0.00006 0.00000 -0.00261 -0.00261 -3.12700 D88 0.01101 -0.00004 0.00000 -0.00188 -0.00188 0.00913 D89 -3.14107 -0.00001 0.00000 -0.00071 -0.00071 3.14141 D90 0.00195 -0.00001 0.00000 -0.00063 -0.00063 0.00132 D91 0.00666 -0.00003 0.00000 -0.00142 -0.00142 0.00525 D92 -3.13351 -0.00003 0.00000 -0.00134 -0.00135 -3.13485 D93 3.13953 0.00002 0.00000 0.00079 0.00079 3.14032 D94 -0.00078 0.00003 0.00000 0.00158 0.00158 0.00081 D95 -0.00349 0.00001 0.00000 0.00072 0.00072 -0.00277 D96 3.13939 0.00003 0.00000 0.00151 0.00151 3.14090 D97 -0.00011 -0.00000 0.00000 -0.00001 -0.00001 -0.00012 D98 -3.13520 0.00000 0.00000 0.00016 0.00016 -3.13503 D99 3.14018 -0.00002 0.00000 -0.00081 -0.00081 3.13937 D100 0.00510 -0.00001 0.00000 -0.00063 -0.00063 0.00446 D101 -3.09966 -0.00006 0.00000 -0.00359 -0.00359 -3.10325 D102 0.02650 0.00007 0.00000 0.00244 0.00244 0.02894 D103 -0.00013 -0.00001 0.00000 0.00003 0.00003 -0.00010 D104 3.12603 0.00012 0.00000 0.00606 0.00606 3.13209 D105 -0.02954 0.00008 0.00000 0.00410 0.00410 -0.02544 D106 3.09761 0.00007 0.00000 0.00343 0.00342 3.10103 D107 -3.12819 0.00001 0.00000 0.00033 0.00033 -3.12785 D108 -0.00103 0.00000 0.00000 -0.00035 -0.00034 -0.00138 D109 3.14122 -0.00002 0.00000 -0.00087 -0.00087 3.14035 D110 0.00148 0.00001 0.00000 0.00025 0.00025 0.00173 D111 0.01521 -0.00016 0.00000 -0.00699 -0.00699 0.00823 D112 -3.12453 -0.00013 0.00000 -0.00586 -0.00586 -3.13039 D113 -3.14138 0.00003 0.00000 0.00090 0.00090 -3.14047 D114 -0.00175 0.00004 0.00000 0.00165 0.00166 -0.00009 D115 -0.00164 -0.00000 0.00000 -0.00023 -0.00023 -0.00187 D116 3.13799 0.00001 0.00000 0.00052 0.00052 3.13851 D117 0.00047 -0.00000 0.00000 -0.00008 -0.00008 0.00039 D118 3.14050 -0.00001 0.00000 -0.00035 -0.00035 3.14016 D119 -3.13913 -0.00002 0.00000 -0.00085 -0.00084 -3.13997 D120 0.00091 -0.00003 0.00000 -0.00112 -0.00111 -0.00021 D121 3.12827 -0.00001 0.00000 -0.00031 -0.00031 3.12796 D122 0.00087 0.00001 0.00000 0.00037 0.00037 0.00124 D123 -0.01181 -0.00000 0.00000 -0.00004 -0.00004 -0.01185 D124 -3.13921 0.00001 0.00000 0.00064 0.00064 -3.13857 Item Value Threshold Converged? Maximum Force 0.003682 0.000002 NO RMS Force 0.000555 0.000001 NO Maximum Displacement 0.259535 0.000006 NO RMS Displacement 0.052671 0.000004 NO Predicted change in Energy=-2.527222D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962207 7.982933 6.695744 2 9 0 -2.003733 10.830926 2.883574 3 9 0 2.362815 9.499051 -0.053085 4 8 0 1.085875 8.370807 4.431119 5 7 0 1.126205 11.159414 5.049137 6 7 0 2.187351 10.890697 5.856119 7 7 0 2.708796 12.523214 4.364265 8 7 0 -0.481386 7.348853 6.494035 9 7 0 3.723920 4.229839 12.046126 10 6 0 3.100329 11.738537 5.402783 11 6 0 1.462900 12.124344 4.167291 12 6 0 -0.081820 10.370731 5.140983 13 6 0 -0.054844 9.156059 4.177808 14 6 0 -1.349216 8.304174 4.376811 15 6 0 -1.354159 7.093275 3.443871 16 6 0 -1.465767 7.859363 5.804435 17 6 0 -2.182887 7.299493 8.059053 18 6 0 -0.864349 7.027161 7.779088 19 6 0 2.939864 4.706966 11.322014 20 6 0 0.110103 6.437917 8.698295 21 6 0 -0.188677 6.259548 10.058715 22 6 0 0.732332 5.692874 10.921154 23 6 0 1.988449 5.290593 10.437876 24 6 0 2.300380 5.468565 9.081421 25 6 0 1.369643 6.035411 8.227231 26 6 0 0.055795 9.650731 2.743495 27 6 0 1.168940 9.329107 1.964515 28 6 0 1.278172 9.824599 0.673728 29 6 0 0.313271 10.644669 0.107651 30 6 0 -0.801014 10.973123 0.871915 31 6 0 -0.908311 10.475324 2.160462 32 1 0 4.085012 11.794200 5.846669 33 1 0 0.772947 12.500451 3.423261 34 1 0 0.965346 7.985935 5.316364 35 1 0 -2.210955 8.937787 4.146906 36 1 0 -2.730386 7.122238 8.973631 37 1 0 -1.149645 6.577500 10.451225 38 1 0 0.492397 5.561544 11.970929 39 1 0 3.270522 5.158814 8.707155 40 1 0 1.608445 6.167390 7.177530 41 1 0 1.947184 8.699786 2.377078 42 1 0 0.435832 11.014491 -0.903743 43 1 0 -1.586584 11.610952 0.483198 44 1 0 -0.942774 11.008873 4.930370 45 1 0 -0.153432 10.025203 6.174731 46 1 0 -0.470511 6.476219 3.622716 47 1 0 -2.244440 6.481750 3.606267 48 1 0 -1.345087 7.411578 2.398046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.854109 0.000000 3 F 8.729328 5.428131 0.000000 4 O 4.654669 4.241788 4.797040 0.000000 5 N 5.432905 3.820220 5.506240 2.856555 0.000000 6 N 5.973107 5.138559 6.073397 3.097373 1.359949 7 N 7.629563 5.221515 5.364536 4.458792 2.198544 8 N 2.568505 5.241927 7.455039 2.785017 4.380919 9 N 9.349684 12.662255 13.266804 9.060641 10.184546 10 C 7.247804 5.763821 5.943544 4.042742 2.087491 11 C 6.567033 3.916428 5.051097 3.781639 1.349854 12 C 4.051603 3.000238 5.806411 2.422214 1.445608 13 C 4.021068 2.877219 4.884995 1.407845 2.483450 14 C 2.842954 3.007095 5.901770 2.436608 3.838245 15 C 3.735236 3.834829 5.642017 2.925835 5.026188 16 C 1.746149 4.201312 7.187292 2.942525 4.263699 17 C 1.712612 6.268070 9.555535 4.999443 5.908356 18 C 2.547183 6.303402 8.824271 4.100934 5.337644 19 C 8.183445 11.539034 12.356777 8.021561 9.180001 20 C 3.979494 7.588004 9.541064 4.785079 6.053209 21 C 4.687440 8.699113 10.920301 6.144244 7.129759 22 C 6.062019 9.924128 11.729423 7.029713 8.032358 23 C 6.764706 10.183334 11.309798 6.810542 8.014052 24 C 6.301454 9.257084 9.984383 5.614565 7.072748 25 C 4.990312 7.932925 9.030328 4.465989 6.034480 26 C 5.245014 2.377843 3.628527 2.355281 2.955992 27 C 6.423635 3.628497 2.350517 2.647522 3.587025 28 C 7.591919 4.082526 1.345619 4.033420 4.577011 29 C 7.824102 3.620629 2.353488 4.945679 5.034294 30 C 6.894127 2.348090 3.610862 4.795867 4.604136 31 C 5.567701 1.359887 4.068558 3.682615 3.598844 32 H 8.056673 6.839638 6.560546 4.766364 3.129465 33 H 6.713307 3.284590 4.860150 4.262354 2.136971 34 H 4.162736 4.777852 5.750950 0.972786 3.188770 35 H 2.823597 2.285372 6.234928 3.357281 4.109293 36 H 2.446080 7.167370 10.633510 6.062771 6.824495 37 H 4.400484 8.722983 11.454840 6.667472 7.440160 38 H 6.754627 10.797086 12.789814 8.068018 8.924632 39 H 7.132204 9.690444 9.818523 5.777029 7.347543 40 H 4.941576 7.296195 7.996926 3.559620 5.448203 41 H 6.577756 4.517526 2.591769 2.251480 3.723396 42 H 8.859414 4.508763 2.594887 5.989355 5.994531 43 H 7.324657 2.558175 4.510596 5.764258 5.330189 44 H 4.043633 2.312288 6.167763 3.365124 2.077845 45 H 3.511629 3.860637 6.737509 2.704273 2.047161 46 H 4.233466 4.675529 5.538661 2.581728 5.149417 47 H 3.509076 4.415377 6.612243 3.916620 5.943371 48 H 4.627281 3.515891 4.910614 3.311055 5.213621 6 7 8 9 10 6 N 0.000000 7 N 2.272146 0.000000 8 N 4.480373 6.441055 0.000000 9 N 9.221944 11.349957 7.631419 0.000000 10 C 1.325850 1.359241 5.769648 10.045070 0.000000 11 C 2.213336 1.322934 5.656791 11.380310 2.087214 12 C 2.435348 3.608880 3.334988 9.993758 3.473544 13 C 3.294410 4.360070 2.968642 10.022830 4.257333 14 C 4.624473 5.853880 2.479597 10.057599 5.713661 15 C 5.725525 6.843900 3.182853 10.391580 6.727426 16 C 4.747307 6.422817 1.305823 8.891850 6.004877 17 C 6.070308 8.054023 2.312320 7.759504 7.394137 18 C 5.285602 7.391548 1.378952 6.861839 6.600194 19 C 8.287388 10.466967 6.480270 1.169073 9.192717 20 C 5.676281 7.909985 2.457321 5.398450 6.920869 21 C 6.689907 8.947380 3.738878 4.835073 7.906617 22 C 7.401960 9.672267 4.880037 3.515058 8.521143 23 C 7.238316 9.471983 5.088261 2.592976 8.256175 24 C 6.309901 8.496260 4.238900 3.514311 7.313334 25 C 5.464852 7.668600 2.855767 4.835977 6.595334 26 C 3.971080 4.232785 4.433256 11.374540 4.549718 27 C 4.315125 4.281621 5.211672 11.583148 4.621396 28 C 5.368459 4.790540 6.565161 12.907922 5.417322 29 C 6.051248 5.233186 7.230476 13.975327 6.082982 30 C 5.812006 5.188262 6.696695 13.813396 6.027860 31 C 4.838754 4.704685 5.360684 12.577360 5.308252 32 H 2.101791 2.150106 6.405637 9.786890 1.081542 33 H 3.242013 2.152561 6.127149 12.307114 3.148925 34 H 3.197228 4.953081 1.971247 8.185822 4.318292 35 H 5.106894 6.091510 3.320412 10.944642 6.134426 36 H 6.935726 8.944356 3.355258 7.711307 8.249753 37 H 7.131213 9.342920 4.086675 5.639757 8.377670 38 H 8.286352 10.546972 5.842867 3.495974 9.386006 39 H 6.492776 8.567999 4.875549 3.495324 7.364822 40 H 4.938712 7.037168 2.496080 5.650890 6.034329 41 H 4.118434 4.375793 4.967122 10.799431 4.440568 42 H 6.984188 5.932497 8.306943 14.984729 6.884479 43 H 6.605274 5.860478 7.450981 14.709983 6.796010 44 H 3.266291 3.993453 4.006703 10.879674 4.135489 45 H 2.515921 4.208349 2.715208 9.115557 3.757444 46 H 5.616043 6.871975 3.001013 9.674363 6.603903 47 H 6.643900 7.849102 3.492768 10.579397 7.708945 48 H 6.044887 6.813869 4.186530 11.353578 6.892949 11 12 13 14 15 11 C 0.000000 12 C 2.531678 0.000000 13 C 3.333823 1.550440 0.000000 14 C 4.748219 2.541831 1.562276 0.000000 15 C 5.811265 3.903940 2.545969 1.528620 0.000000 16 C 5.426545 2.943203 2.513571 1.499851 2.484272 17 C 7.191436 4.728860 4.799944 3.906827 4.693530 18 C 6.666515 4.330289 4.261070 3.666244 4.363300 19 C 10.411002 8.911450 8.933218 8.920311 9.284301 20 C 7.395640 5.306441 5.277338 4.928260 5.493862 21 C 8.475400 6.410719 6.556885 6.149095 6.768279 22 C 9.354795 7.480345 7.621417 7.347118 7.888240 23 C 9.289595 7.625673 7.635792 7.547065 7.958567 24 C 8.315614 6.725560 6.571918 6.594966 6.912113 25 C 7.318941 5.516037 5.307111 5.231177 5.605239 26 C 3.182121 2.507048 1.521249 2.540668 3.003178 27 C 3.570992 3.569220 2.535007 3.634662 3.681503 28 C 4.186638 4.701511 3.808209 4.788286 4.697126 29 C 4.471215 5.056241 4.349443 5.144658 5.150057 30 C 4.160543 4.370934 3.845442 4.439382 4.687659 31 C 3.516997 3.094759 2.557059 3.133766 3.644746 32 H 3.131258 4.459456 5.184911 6.623563 7.580020 33 H 1.082161 2.866514 3.526973 4.798080 5.810555 34 H 4.323696 2.610472 1.925172 2.518180 3.111780 35 H 4.863309 2.752224 2.167351 1.094037 2.151878 36 H 8.105900 5.679507 5.856182 4.943214 5.698516 37 H 8.779560 6.612678 6.870466 6.318207 7.029286 38 H 10.242508 8.372942 8.599578 8.281557 8.858142 39 H 8.508611 7.149815 6.895724 7.070159 7.268560 40 H 6.675928 4.967151 4.549396 4.599742 4.855357 41 H 3.894482 3.814195 2.731104 3.875782 3.823321 42 H 5.291694 6.100910 5.432927 6.198101 6.122233 43 H 4.809934 5.049498 4.692854 5.113839 5.406386 44 H 2.759317 1.092165 2.188078 2.790522 4.208422 45 H 3.323964 1.092316 2.180099 2.761223 4.182767 46 H 5.994660 4.198028 2.768113 2.163840 1.092510 47 H 6.774804 4.707064 3.503272 2.171726 1.092216 48 H 5.764128 4.228017 2.806330 2.170773 1.093229 16 17 18 19 20 16 C 0.000000 17 C 2.431258 0.000000 18 C 2.225649 1.375168 0.000000 19 C 7.732455 6.603839 5.692774 0.000000 20 C 3.588634 2.531550 1.463457 4.229379 0.000000 21 C 4.721150 3.009486 2.498492 3.714055 1.404218 22 C 5.975460 4.389914 3.768593 2.450694 2.425564 23 C 6.324473 5.205240 4.268874 1.423907 2.805473 24 C 5.535197 4.949466 3.760426 2.451373 2.425643 25 C 4.151661 3.774474 2.484979 3.715918 1.403693 26 C 3.859211 6.228578 5.752129 10.312597 6.766444 27 C 4.883320 7.245514 6.575901 10.585988 7.404316 28 C 6.141296 8.538040 7.931091 11.930523 8.787928 29 C 6.586066 8.980301 8.562949 12.958289 9.567508 30 C 5.870874 8.189022 7.955103 12.746116 9.091229 31 C 4.520238 6.819371 6.592474 11.489841 7.751198 32 H 6.804107 8.023939 7.138283 9.028823 7.254063 33 H 5.676401 7.568189 7.184070 11.305938 8.063477 34 H 2.482850 4.231420 3.214349 7.121671 3.816445 35 H 2.113222 4.241425 4.319327 9.793516 5.687864 36 H 3.490905 1.080568 2.217671 6.595466 2.934703 37 H 4.830710 2.703951 2.724684 4.580530 2.163148 38 H 6.865859 5.047810 4.643310 2.672356 3.409445 39 H 6.176664 5.894252 4.631327 2.674133 3.409462 40 H 3.768148 4.053756 2.686223 4.591543 2.151962 41 H 4.909309 7.162621 6.315386 9.845807 6.960510 42 H 7.653141 10.049408 9.642656 13.982996 10.641910 43 H 6.511881 8.737153 8.646547 13.624746 9.855296 44 H 3.310124 5.008596 4.896465 9.779674 6.016597 45 H 2.559336 3.885723 3.473847 8.021636 4.393909 46 H 2.768306 4.826085 4.211184 8.604656 5.108823 47 H 2.708522 4.527670 4.428833 9.463594 5.610217 48 H 3.437814 5.723764 5.416133 10.262209 6.539016 21 22 23 24 25 21 C 0.000000 22 C 1.383176 0.000000 23 C 2.412989 1.404713 0.000000 24 C 2.788577 2.427696 1.403191 0.000000 25 C 2.415146 2.789394 2.413426 1.384640 0.000000 26 C 8.066742 9.110238 9.052594 7.918206 6.698365 27 C 8.762498 9.676476 9.422262 8.175224 7.078864 28 C 10.145896 11.062497 10.788897 9.524140 8.451137 29 C 10.885996 11.900745 11.755250 10.548422 9.396210 30 C 10.343599 11.455103 11.470827 10.359285 9.121043 31 C 8.981817 10.115001 10.187651 9.124856 7.855417 32 H 8.163217 8.614931 8.232355 7.325448 6.797349 33 H 9.159849 10.127346 10.132340 9.153974 8.076565 34 H 5.177072 6.060206 5.877201 4.721771 3.527201 35 H 6.797945 8.067393 8.397221 7.532402 6.155771 36 H 2.895155 4.222125 5.269377 5.296684 4.306802 37 H 1.085642 2.131955 3.391746 3.874116 3.403942 38 H 2.146540 1.084824 2.159129 3.409795 3.874195 39 H 3.873549 3.410193 2.157885 1.084986 2.147578 40 H 3.396964 3.873946 3.397504 2.142879 1.084581 41 H 8.338117 9.138852 8.752186 7.450755 6.454203 42 H 11.965574 12.970570 12.798669 11.573129 10.442122 43 H 11.058128 12.220963 12.321665 11.259079 9.989794 44 H 7.030268 8.182622 8.463062 7.644886 6.399365 45 H 5.409873 6.487077 6.721502 5.935738 4.738243 46 H 6.445809 7.438256 7.341566 6.204084 4.978156 47 H 6.775664 7.936691 8.124474 7.187436 5.883377 48 H 7.832643 8.939406 8.958231 7.856986 6.575940 26 27 28 29 30 26 C 0.000000 27 C 1.396189 0.000000 28 C 2.410056 1.386931 0.000000 29 C 2.828759 2.431218 1.387080 0.000000 30 C 2.446559 2.788778 2.383568 1.390544 0.000000 31 C 1.396202 2.380584 2.722963 2.394781 1.385522 32 H 5.518943 5.445298 6.206206 6.963030 7.021082 33 H 3.016171 3.513143 3.869802 3.827336 3.364439 34 H 3.196636 3.616691 5.003261 5.884281 5.638834 35 H 2.759712 4.042234 5.002341 5.059719 4.105618 36 H 7.278096 8.318818 9.605191 10.013840 9.175490 37 H 8.384923 9.217994 10.584772 11.210331 10.545436 38 H 10.102357 10.713569 12.100324 12.907657 12.415564 39 H 8.128778 8.201901 9.501314 10.620330 10.572350 40 H 5.848509 6.112703 7.468849 8.467980 8.286214 41 H 2.148466 1.082550 2.148065 3.406250 3.871197 42 H 3.912366 3.406592 2.147974 1.083838 2.164361 43 H 3.413036 3.872213 3.381447 2.164299 1.083996 44 H 2.761179 4.009644 4.945109 4.996891 4.061088 45 H 3.457946 4.467565 5.687774 6.116455 5.425659 46 H 3.335800 3.684617 4.792294 5.508718 5.281883 47 H 4.009726 4.738560 5.673026 6.009334 5.452760 48 H 2.663759 3.191426 3.959474 4.295223 3.912760 31 32 33 34 35 31 C 0.000000 32 H 6.345142 0.000000 33 H 2.919319 4.164310 0.000000 34 H 4.434790 4.951406 4.899154 0.000000 35 H 2.829641 7.119515 4.703181 3.516041 0.000000 36 H 7.809124 8.834861 8.485584 5.270675 5.182982 37 H 9.164498 8.707326 9.389887 5.729195 6.814820 38 H 11.061305 9.447722 11.013163 7.098210 8.939936 39 H 9.412072 7.271459 9.383872 4.980353 8.069888 40 H 7.075544 6.290116 7.409470 2.680414 5.607816 41 H 3.369467 5.117008 4.113196 3.180093 4.525379 42 H 3.389214 7.713139 4.587448 6.938462 6.068545 43 H 2.136100 7.808163 3.873315 6.558398 4.578036 44 H 2.821037 5.170587 2.727614 3.595561 2.551764 45 H 4.109356 4.604496 3.815183 2.479329 3.086738 46 H 4.280502 7.347087 6.154457 2.685027 3.059941 47 H 4.452441 8.561745 6.735196 3.935699 2.515060 48 H 3.103830 7.783723 5.606582 3.766240 2.477408 36 37 38 39 40 36 H 0.000000 37 H 2.231314 0.000000 38 H 4.669678 2.457228 0.000000 39 H 6.319567 4.959065 4.304926 0.000000 40 H 4.791990 4.300271 4.958758 2.473758 0.000000 41 H 8.239104 8.904285 10.198379 7.372895 5.438025 42 H 11.078677 12.293735 13.981952 11.605764 9.496124 43 H 9.671830 11.175335 13.148592 11.526276 9.200797 44 H 5.886378 7.082351 9.016794 8.138743 5.915944 45 H 4.785576 5.582785 7.344198 6.466712 4.358042 46 H 5.844371 6.862945 8.453193 6.448442 4.129665 47 H 5.427243 6.932618 8.848990 7.627845 5.262838 48 H 6.726150 8.098615 9.921646 8.135333 5.754548 41 42 43 44 45 41 H 0.000000 42 H 4.290201 0.000000 43 H 4.954713 2.523794 0.000000 44 H 4.494778 5.994786 4.533689 0.000000 45 H 4.537784 7.171521 6.079645 1.771751 0.000000 46 H 3.512992 6.473500 6.121085 4.741091 4.382762 47 H 4.899010 6.933237 6.041113 4.893099 4.850297 48 H 3.535388 5.201390 4.621656 4.417584 4.744937 46 47 48 46 H 0.000000 47 H 1.774013 0.000000 48 H 1.771891 1.770088 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): 0.2366641 0.0723132 0.0649979 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.7848664365 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-12668.chk" B after Tr= 0.012512 -0.007284 0.010390 Rot= 1.000000 0.000327 0.000257 -0.000044 Ang= 0.05 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1632. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3144 780. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 3479. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2200 1147. Error on total polarization charges = 0.00864 SCF Done: E(RM06L) = -1795.28558996 A.U. after 11 cycles NFock= 11 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 0.000697658 -0.000242432 -0.000344543 2 9 0.000159809 -0.000276274 0.000008992 3 9 0.000739813 -0.000256548 -0.000433961 4 8 0.001892061 0.001739700 -0.002086870 5 7 0.002316109 0.000503435 0.000865811 6 7 -0.000134132 -0.000964933 0.001002238 7 7 0.000440045 0.001146780 -0.000663119 8 7 -0.000558400 -0.000659055 0.000963420 9 7 -0.000065494 -0.000157107 0.000144927 10 6 -0.002112205 -0.000182236 -0.000983701 11 6 0.000096076 -0.000179927 0.000446619 12 6 -0.000341619 -0.000204614 -0.000459720 13 6 -0.000404838 0.000150451 0.000159195 14 6 0.000509050 0.000044931 -0.000386049 15 6 -0.000134689 -0.000013222 -0.000053790 16 6 -0.001831023 0.000913847 0.000038408 17 6 0.000284297 -0.000028189 -0.000172204 18 6 0.000081354 -0.000170236 0.000632750 19 6 0.000293668 0.000235859 -0.000220285 20 6 0.000108314 -0.000060433 -0.000018015 21 6 -0.000092762 0.000068309 -0.000208890 22 6 0.000283627 -0.000143060 0.000065252 23 6 -0.000357185 -0.000022211 0.000121710 24 6 0.000277942 -0.000156058 0.000153755 25 6 -0.000344916 0.000204347 0.000060895 26 6 -0.000065069 -0.000518324 0.000153231 27 6 -0.000035619 -0.000093068 0.000190525 28 6 -0.001125561 0.000395452 0.000816036 29 6 0.000445665 -0.000113577 -0.000265983 30 6 -0.000095755 -0.000066624 0.000115402 31 6 -0.000447650 -0.000158531 0.000155117 32 1 -0.000207474 -0.000062504 -0.000075824 33 1 0.000235342 0.000176305 -0.000011649 34 1 -0.000518564 -0.000993955 0.000564712 35 1 -0.000133212 0.000121298 -0.000149430 36 1 -0.000002354 0.000064810 -0.000096248 37 1 0.000025333 -0.000052171 -0.000017995 38 1 0.000014395 0.000003434 -0.000068717 39 1 -0.000088802 0.000016505 0.000034190 40 1 0.000054063 -0.000099506 0.000062430 41 1 0.000061271 -0.000082061 0.000037141 42 1 -0.000094655 0.000030521 0.000039308 43 1 0.000026816 0.000003421 -0.000037514 44 1 0.000179411 0.000304844 -0.000032944 45 1 0.000060599 -0.000060397 -0.000149984 46 1 0.000002218 -0.000022523 0.000011767 47 1 -0.000049555 -0.000091422 0.000006395 48 1 -0.000043404 0.000006948 0.000087207 ------------------------------------------------------------------- Cartesian Forces: Max 0.002316109 RMS 0.000538695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001826772 RMS 0.000437690 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.47D-04 DEPred=-2.53D-04 R= 5.81D-01 TightC=F SS= 1.41D+00 RLast= 2.16D-01 DXNew= 5.0454D-01 6.4804D-01 Trust test= 5.81D-01 RLast= 2.16D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00198 0.00312 0.00387 0.00543 0.00780 Eigenvalues --- 0.01030 0.01219 0.01274 0.01301 0.01471 Eigenvalues --- 0.01678 0.01702 0.01755 0.01775 0.01805 Eigenvalues --- 0.01971 0.02047 0.02049 0.02124 0.02133 Eigenvalues --- 0.02154 0.02159 0.02173 0.02174 0.02192 Eigenvalues --- 0.02200 0.02209 0.02210 0.02217 0.02230 Eigenvalues --- 0.02235 0.02245 0.02256 0.02258 0.02319 Eigenvalues --- 0.02426 0.02472 0.02513 0.04185 0.04386 Eigenvalues --- 0.04719 0.05073 0.05371 0.05586 0.05637 Eigenvalues --- 0.05821 0.06472 0.07272 0.09471 0.12652 Eigenvalues --- 0.15452 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 0.16005 0.16386 Eigenvalues --- 0.17129 0.17558 0.18325 0.21949 0.22056 Eigenvalues --- 0.22379 0.22863 0.23412 0.23506 0.23668 Eigenvalues --- 0.23849 0.24450 0.24502 0.24688 0.24971 Eigenvalues --- 0.24985 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.26339 0.27593 0.29259 0.29552 Eigenvalues --- 0.30191 0.31546 0.33198 0.33849 0.34345 Eigenvalues --- 0.34442 0.34480 0.34486 0.34553 0.34982 Eigenvalues --- 0.35268 0.35393 0.35403 0.35439 0.35492 Eigenvalues --- 0.35533 0.35673 0.35694 0.35926 0.36037 Eigenvalues --- 0.36594 0.38535 0.41426 0.41693 0.42272 Eigenvalues --- 0.42972 0.43073 0.44225 0.45140 0.45264 Eigenvalues --- 0.46423 0.46648 0.46693 0.46926 0.47167 Eigenvalues --- 0.47666 0.48019 0.48367 0.48571 0.50940 Eigenvalues --- 0.52251 0.52942 0.53539 0.55565 0.58113 Eigenvalues --- 0.61449 0.63552 1.22235 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-4.03490960D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.10808 -0.10808 Iteration 1 RMS(Cart)= 0.07921908 RMS(Int)= 0.00119108 Iteration 2 RMS(Cart)= 0.00210116 RMS(Int)= 0.00000517 Iteration 3 RMS(Cart)= 0.00000189 RMS(Int)= 0.00000509 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29974 -0.00073 -0.00013 -0.00239 -0.00252 3.29723 R2 3.23637 0.00006 -0.00025 -0.00148 -0.00174 3.23463 R3 2.56981 -0.00020 -0.00025 -0.00176 -0.00202 2.56780 R4 2.54285 0.00089 0.00056 0.00443 0.00499 2.54784 R5 2.66044 0.00042 0.00049 0.00354 0.00402 2.66446 R6 1.83830 0.00097 0.00021 0.00254 0.00275 1.84105 R7 2.56993 -0.00090 0.00026 0.00030 0.00055 2.57049 R8 2.55085 0.00029 -0.00046 -0.00232 -0.00279 2.54807 R9 2.73180 0.00073 0.00051 0.00432 0.00483 2.73663 R10 2.50549 -0.00004 0.00003 0.00011 0.00014 2.50564 R11 2.56859 0.00009 0.00008 0.00059 0.00067 2.56926 R12 2.49998 -0.00074 0.00065 0.00300 0.00365 2.50363 R13 2.46765 0.00103 0.00008 0.00169 0.00177 2.46942 R14 2.60584 0.00030 0.00010 0.00107 0.00117 2.60701 R15 2.20923 0.00011 0.00010 0.00068 0.00078 2.21001 R16 2.04382 -0.00022 0.00009 0.00008 0.00017 2.04399 R17 2.04499 -0.00008 -0.00008 -0.00066 -0.00074 2.04425 R18 2.92991 0.00032 0.00001 0.00090 0.00091 2.93082 R19 2.06389 0.00004 -0.00022 -0.00119 -0.00141 2.06248 R20 2.06418 -0.00013 -0.00010 -0.00083 -0.00093 2.06325 R21 2.95227 0.00110 -0.00024 0.00157 0.00133 2.95360 R22 2.87474 -0.00113 0.00021 -0.00143 -0.00121 2.87353 R23 2.88867 0.00007 -0.00001 0.00010 0.00009 2.88876 R24 2.83431 0.00126 -0.00003 0.00264 0.00261 2.83692 R25 2.06743 0.00021 -0.00016 -0.00053 -0.00069 2.06674 R26 2.06454 0.00002 0.00006 0.00036 0.00042 2.06497 R27 2.06399 0.00009 -0.00010 -0.00040 -0.00050 2.06349 R28 2.06590 -0.00008 0.00001 -0.00012 -0.00011 2.06579 R29 2.59869 -0.00036 0.00003 -0.00042 -0.00040 2.59829 R30 2.04198 -0.00009 0.00002 -0.00006 -0.00003 2.04194 R31 2.76553 0.00020 -0.00006 0.00003 -0.00003 2.76550 R32 2.69079 0.00007 -0.00027 -0.00143 -0.00170 2.68909 R33 2.65359 -0.00007 0.00020 0.00108 0.00128 2.65486 R34 2.65260 -0.00013 0.00024 0.00121 0.00145 2.65405 R35 2.61382 0.00023 -0.00006 -0.00000 -0.00006 2.61376 R36 2.05157 -0.00004 -0.00012 -0.00080 -0.00092 2.05065 R37 2.65452 -0.00021 0.00020 0.00083 0.00103 2.65555 R38 2.05002 -0.00007 -0.00004 -0.00036 -0.00040 2.04962 R39 2.65165 -0.00012 0.00017 0.00080 0.00096 2.65261 R40 2.61659 0.00024 -0.00008 -0.00010 -0.00018 2.61641 R41 2.05033 -0.00010 -0.00001 -0.00025 -0.00026 2.05007 R42 2.04956 -0.00006 -0.00001 -0.00021 -0.00022 2.04934 R43 2.63841 -0.00041 0.00012 0.00004 0.00016 2.63858 R44 2.63844 -0.00025 0.00002 -0.00029 -0.00026 2.63818 R45 2.62092 -0.00024 -0.00003 -0.00057 -0.00061 2.62031 R46 2.04572 0.00011 -0.00001 0.00014 0.00013 2.04585 R47 2.62120 -0.00010 -0.00005 -0.00041 -0.00046 2.62074 R48 2.62775 0.00022 -0.00004 0.00012 0.00008 2.62783 R49 2.04816 -0.00004 -0.00000 -0.00010 -0.00011 2.04805 R50 2.61826 0.00002 0.00004 0.00027 0.00031 2.61857 R51 2.04846 -0.00000 -0.00005 -0.00030 -0.00035 2.04811 A1 1.55892 0.00053 0.00008 0.00182 0.00190 1.56082 A2 1.85878 -0.00008 -0.00063 -0.00403 -0.00465 1.85413 A3 1.91164 0.00077 -0.00028 0.00061 0.00033 1.91196 A4 2.10197 -0.00016 0.00069 0.00378 0.00445 2.10642 A5 2.26522 -0.00060 -0.00038 -0.00376 -0.00416 2.26106 A6 1.78038 -0.00146 0.00079 0.00015 0.00094 1.78132 A7 1.78338 -0.00128 0.00051 -0.00089 -0.00038 1.78300 A8 1.95410 0.00064 -0.00032 0.00031 -0.00001 1.95409 A9 2.01756 0.00167 -0.00090 -0.00000 -0.00090 2.01666 A10 2.11707 -0.00088 0.00044 -0.00026 0.00019 2.11726 A11 2.14853 -0.00079 0.00045 0.00025 0.00070 2.14922 A12 1.93175 0.00031 -0.00012 0.00016 0.00003 1.93178 A13 2.13955 0.00013 -0.00009 0.00028 0.00018 2.13973 A14 2.21183 -0.00044 0.00021 -0.00050 -0.00030 2.21153 A15 1.95348 0.00126 -0.00023 0.00295 0.00272 1.95620 A16 1.90469 -0.00059 -0.00041 -0.00346 -0.00388 1.90081 A17 1.86240 -0.00040 0.00060 0.00092 0.00152 1.86392 A18 1.93015 0.00004 0.00020 0.00343 0.00363 1.93378 A19 1.91903 -0.00058 0.00011 -0.00266 -0.00254 1.91648 A20 1.89193 0.00022 -0.00026 -0.00143 -0.00169 1.89024 A21 1.91697 -0.00033 -0.00026 -0.00042 -0.00068 1.91629 A22 1.92224 0.00151 -0.00046 0.00669 0.00623 1.92847 A23 1.86721 -0.00086 0.00064 -0.00271 -0.00206 1.86514 A24 1.91097 -0.00045 -0.00040 -0.00238 -0.00278 1.90819 A25 1.90947 0.00114 0.00009 0.00311 0.00319 1.91266 A26 1.93657 -0.00100 0.00041 -0.00426 -0.00384 1.93273 A27 1.93573 -0.00043 0.00013 0.00248 0.00257 1.93830 A28 1.92553 0.00183 -0.00068 0.00792 0.00723 1.93276 A29 1.88602 -0.00059 0.00028 -0.00424 -0.00395 1.88206 A30 1.92383 -0.00060 0.00009 0.00168 0.00173 1.92556 A31 1.90495 0.00039 -0.00003 -0.00286 -0.00289 1.90206 A32 1.88659 -0.00062 0.00024 -0.00543 -0.00518 1.88142 A33 1.92292 0.00001 0.00028 0.00170 0.00198 1.92489 A34 1.93415 0.00006 -0.00033 -0.00172 -0.00205 1.93211 A35 1.93177 -0.00005 0.00009 0.00029 0.00038 1.93215 A36 1.89517 -0.00004 -0.00011 -0.00081 -0.00092 1.89425 A37 1.89056 0.00003 0.00018 0.00128 0.00146 1.89202 A38 1.88811 -0.00001 -0.00012 -0.00074 -0.00086 1.88725 A39 1.98684 -0.00081 0.00013 -0.00136 -0.00124 1.98560 A40 2.13113 -0.00072 0.00033 -0.00026 0.00005 2.13118 A41 2.16522 0.00153 -0.00046 0.00161 0.00114 2.16635 A42 1.93187 0.00017 -0.00011 -0.00045 -0.00057 1.93130 A43 2.10442 -0.00015 -0.00013 -0.00121 -0.00134 2.10308 A44 2.24675 -0.00001 0.00025 0.00166 0.00191 2.24866 A45 1.99304 -0.00053 0.00022 -0.00031 -0.00009 1.99295 A46 2.08788 0.00044 -0.00007 0.00087 0.00080 2.08867 A47 2.20223 0.00009 -0.00015 -0.00057 -0.00072 2.20151 A48 2.11529 -0.00007 -0.00015 -0.00105 -0.00119 2.11410 A49 2.09687 0.00024 -0.00005 0.00037 0.00031 2.09719 A50 2.07102 -0.00017 0.00020 0.00068 0.00088 2.07190 A51 2.11115 0.00008 -0.00011 -0.00042 -0.00053 2.11061 A52 2.09602 -0.00003 0.00024 0.00133 0.00157 2.09759 A53 2.07596 -0.00005 -0.00013 -0.00089 -0.00102 2.07495 A54 2.09236 0.00004 -0.00021 -0.00116 -0.00137 2.09099 A55 2.10099 -0.00002 -0.00021 -0.00127 -0.00148 2.09951 A56 2.08982 -0.00002 0.00042 0.00243 0.00286 2.09267 A57 2.09584 0.00014 -0.00017 -0.00060 -0.00078 2.09506 A58 2.09867 -0.00008 -0.00028 -0.00185 -0.00213 2.09653 A59 2.08868 -0.00006 0.00045 0.00246 0.00291 2.09159 A60 2.09307 0.00001 -0.00034 -0.00198 -0.00232 2.09075 A61 2.08981 -0.00001 0.00043 0.00249 0.00292 2.09273 A62 2.10031 -0.00000 -0.00009 -0.00052 -0.00061 2.09970 A63 2.11008 0.00010 0.00002 0.00042 0.00044 2.11052 A64 2.07999 0.00005 0.00027 0.00185 0.00212 2.08210 A65 2.09310 -0.00015 -0.00028 -0.00228 -0.00256 2.09054 A66 2.10497 -0.00027 0.00027 0.00090 0.00115 2.10612 A67 2.13595 -0.00011 -0.00004 -0.00045 -0.00051 2.13545 A68 2.04160 0.00039 -0.00021 -0.00016 -0.00038 2.04122 A69 2.09411 -0.00021 0.00002 -0.00070 -0.00068 2.09342 A70 2.08799 0.00010 0.00019 0.00150 0.00169 2.08968 A71 2.10105 0.00011 -0.00020 -0.00078 -0.00098 2.10007 A72 2.07116 -0.00018 -0.00021 -0.00173 -0.00193 2.06922 A73 2.07524 -0.00001 0.00004 0.00019 0.00023 2.07547 A74 2.13678 0.00018 0.00017 0.00153 0.00170 2.13848 A75 2.06324 -0.00011 -0.00015 -0.00108 -0.00122 2.06202 A76 2.09890 0.00016 0.00028 0.00219 0.00247 2.10137 A77 2.12104 -0.00005 -0.00013 -0.00111 -0.00124 2.11980 A78 2.08098 -0.00006 0.00002 0.00003 0.00005 2.08103 A79 2.12071 -0.00002 -0.00017 -0.00120 -0.00137 2.11934 A80 2.08149 0.00008 0.00015 0.00117 0.00132 2.08281 A81 2.08130 -0.00017 -0.00017 -0.00150 -0.00168 2.07963 A82 2.05212 0.00036 0.00002 0.00116 0.00118 2.05330 A83 2.14966 -0.00019 0.00015 0.00036 0.00052 2.15018 A84 3.14420 -0.00031 0.00050 -0.00942 -0.00891 3.13528 A85 3.13885 0.00024 -0.00057 0.00642 0.00584 3.14469 D1 -0.00231 0.00009 -0.00015 0.00411 0.00397 0.00166 D2 3.13751 -0.00015 0.00046 -0.00566 -0.00519 3.13232 D3 0.00551 -0.00006 0.00005 -0.00293 -0.00289 0.00263 D4 -3.11887 -0.00003 -0.00018 -0.00292 -0.00310 -3.12197 D5 1.16760 0.00030 0.00438 0.04793 0.05232 1.21991 D6 -0.93842 0.00012 0.00534 0.04689 0.05223 -0.88619 D7 -3.04476 0.00098 0.00472 0.04985 0.05457 -2.99019 D8 0.01068 -0.00002 -0.00018 -0.00238 -0.00256 0.00812 D9 3.06147 0.00004 0.00008 0.00385 0.00395 3.06542 D10 -0.01224 -0.00005 0.00034 0.00165 0.00199 -0.01026 D11 3.14080 0.00007 0.00074 0.00708 0.00781 -3.13458 D12 -3.05191 -0.00016 -0.00003 -0.00589 -0.00591 -3.05781 D13 0.10113 -0.00005 0.00037 -0.00047 -0.00008 0.10105 D14 -1.58468 0.00029 0.00061 0.01191 0.01251 -1.57216 D15 2.55623 -0.00019 0.00080 0.00800 0.00881 2.56503 D16 0.51537 0.00007 0.00100 0.01096 0.01196 0.52733 D17 1.44546 0.00046 0.00095 0.01994 0.02089 1.46635 D18 -0.69682 -0.00002 0.00115 0.01603 0.01718 -0.67964 D19 -2.73768 0.00023 0.00134 0.01899 0.02034 -2.71734 D20 -0.00617 0.00007 -0.00002 0.00247 0.00246 -0.00371 D21 3.12792 0.00001 0.00003 0.00075 0.00078 3.12870 D22 -0.00079 -0.00009 0.00021 -0.00154 -0.00133 -0.00213 D23 -3.13473 -0.00003 0.00016 0.00022 0.00038 -3.13435 D24 0.00777 0.00007 -0.00031 -0.00013 -0.00044 0.00733 D25 3.13733 -0.00004 -0.00074 -0.00583 -0.00656 3.13077 D26 -0.00161 -0.00009 0.00020 -0.00407 -0.00386 -0.00547 D27 -3.14138 0.00016 -0.00043 0.00593 0.00551 -3.13588 D28 0.00606 0.00004 -0.00016 0.00175 0.00159 0.00765 D29 3.13825 0.00002 -0.00013 0.00091 0.00077 3.13902 D30 0.97726 -0.00080 0.00744 0.01111 0.01855 0.99581 D31 3.09008 0.00057 0.00644 0.01761 0.02405 3.11413 D32 -1.06732 -0.00024 0.00676 0.01282 0.01957 -1.04775 D33 3.10501 -0.00065 0.00689 0.01115 0.01804 3.12305 D34 -1.06536 0.00072 0.00589 0.01765 0.02355 -1.04181 D35 1.06042 -0.00009 0.00621 0.01286 0.01907 1.07949 D36 -1.08944 -0.00072 0.00676 0.00984 0.01660 -1.07283 D37 1.02338 0.00064 0.00577 0.01634 0.02211 1.04549 D38 -3.13402 -0.00016 0.00608 0.01154 0.01763 -3.11640 D39 -1.02901 0.00050 -0.00251 0.06168 0.05917 -0.96984 D40 1.10771 0.00071 -0.00278 0.07095 0.06818 1.17590 D41 -3.11635 0.00064 -0.00271 0.06636 0.06365 -3.05270 D42 -3.13864 0.00025 -0.00163 0.05949 0.05786 -3.08078 D43 -1.00191 0.00045 -0.00191 0.06876 0.06687 -0.93504 D44 1.05722 0.00039 -0.00184 0.06418 0.06234 1.11956 D45 1.03513 -0.00023 -0.00175 0.05991 0.05815 1.09328 D46 -3.11133 -0.00002 -0.00203 0.06918 0.06716 -3.04417 D47 -1.05221 -0.00009 -0.00196 0.06459 0.06263 -0.98957 D48 -0.02916 0.00017 0.00175 -0.01573 -0.01397 -0.04313 D49 -3.13018 0.00003 0.00134 -0.02444 -0.02310 3.12991 D50 2.04653 -0.00009 0.00186 -0.01608 -0.01423 2.03230 D51 -1.05449 -0.00023 0.00145 -0.02480 -0.02335 -1.07784 D52 -2.12635 -0.00055 0.00168 -0.01973 -0.01806 -2.14441 D53 1.05581 -0.00069 0.00127 -0.02845 -0.02718 1.02863 D54 1.01266 0.00078 0.00035 0.00843 0.00878 1.02144 D55 3.11049 0.00077 0.00019 0.00742 0.00761 3.11810 D56 -1.07789 0.00077 -0.00011 0.00555 0.00544 -1.07245 D57 -1.12506 -0.00084 0.00107 -0.00446 -0.00338 -1.12844 D58 0.97277 -0.00084 0.00091 -0.00547 -0.00456 0.96821 D59 3.06758 -0.00085 0.00061 -0.00734 -0.00673 3.06085 D60 3.08862 0.00004 0.00075 0.00291 0.00366 3.09228 D61 -1.09673 0.00004 0.00059 0.00190 0.00248 -1.09425 D62 0.99807 0.00003 0.00028 0.00003 0.00032 0.99839 D63 2.33887 -0.00007 0.00112 0.00002 0.00113 2.33999 D64 -0.80469 -0.00034 0.00180 -0.01078 -0.00900 -0.81369 D65 -1.80062 0.00022 0.00087 0.00965 0.01053 -1.79008 D66 1.33901 -0.00005 0.00155 -0.00115 0.00041 1.33942 D67 0.28010 -0.00003 0.00103 0.00387 0.00491 0.28500 D68 -2.86346 -0.00030 0.00171 -0.00693 -0.00522 -2.86868 D69 -0.00771 0.00003 0.00005 0.00137 0.00142 -0.00629 D70 -3.13918 0.00005 0.00001 0.00227 0.00228 -3.13690 D71 3.11489 -0.00000 0.00030 0.00132 0.00161 3.11650 D72 -0.01658 0.00002 0.00026 0.00221 0.00248 -0.01410 D73 2.99422 0.00004 0.00065 0.00604 0.00669 3.00090 D74 -0.15008 0.00003 0.00068 0.00589 0.00658 -0.14351 D75 -0.15800 0.00002 0.00069 0.00509 0.00578 -0.15223 D76 2.98088 0.00001 0.00072 0.00494 0.00567 2.98655 D77 3.13305 0.00001 0.00013 0.00117 0.00130 3.13434 D78 -0.02021 0.00002 0.00039 0.00292 0.00331 -0.01690 D79 -0.00588 0.00002 0.00009 0.00132 0.00141 -0.00447 D80 3.12405 0.00003 0.00036 0.00306 0.00342 3.12747 D81 -3.13456 -0.00001 -0.00012 -0.00105 -0.00117 -3.13573 D82 0.00040 -0.00003 -0.00014 -0.00175 -0.00189 -0.00149 D83 0.00439 -0.00002 -0.00008 -0.00120 -0.00128 0.00311 D84 3.13935 -0.00004 -0.00010 -0.00189 -0.00200 3.13735 D85 0.00306 -0.00000 -0.00002 -0.00023 -0.00024 0.00282 D86 3.13919 -0.00001 0.00006 0.00012 0.00019 3.13938 D87 -3.12700 -0.00001 -0.00028 -0.00197 -0.00225 -3.12925 D88 0.00913 -0.00001 -0.00020 -0.00162 -0.00182 0.00731 D89 3.14141 -0.00002 -0.00008 -0.00107 -0.00114 3.14027 D90 0.00132 -0.00002 -0.00007 -0.00100 -0.00107 0.00025 D91 0.00525 -0.00001 -0.00015 -0.00140 -0.00156 0.00369 D92 -3.13485 -0.00001 -0.00015 -0.00134 -0.00148 -3.13633 D93 3.14032 0.00002 0.00009 0.00118 0.00127 3.14158 D94 0.00081 0.00002 0.00017 0.00166 0.00183 0.00264 D95 -0.00277 0.00002 0.00008 0.00112 0.00119 -0.00158 D96 3.14090 0.00002 0.00016 0.00160 0.00176 -3.14052 D97 -0.00012 -0.00000 -0.00000 -0.00001 -0.00001 -0.00013 D98 -3.13503 0.00002 0.00002 0.00068 0.00069 -3.13434 D99 3.13937 0.00000 -0.00009 -0.00049 -0.00057 3.13880 D100 0.00446 0.00002 -0.00007 0.00020 0.00013 0.00459 D101 -3.10325 -0.00002 -0.00039 -0.00405 -0.00445 -3.10770 D102 0.02894 -0.00005 0.00026 -0.00140 -0.00114 0.02781 D103 -0.00010 0.00010 0.00000 0.00419 0.00420 0.00409 D104 3.13209 0.00007 0.00066 0.00685 0.00751 3.13960 D105 -0.02544 -0.00003 0.00044 0.00301 0.00345 -0.02199 D106 3.10103 0.00005 0.00037 0.00499 0.00535 3.10639 D107 -3.12785 -0.00015 0.00004 -0.00543 -0.00539 -3.13324 D108 -0.00138 -0.00007 -0.00004 -0.00345 -0.00349 -0.00486 D109 3.14035 -0.00003 -0.00009 -0.00184 -0.00193 3.13842 D110 0.00173 -0.00006 0.00003 -0.00217 -0.00214 -0.00041 D111 0.00823 0.00000 -0.00076 -0.00452 -0.00528 0.00295 D112 -3.13039 -0.00003 -0.00063 -0.00486 -0.00549 -3.13587 D113 -3.14047 -0.00004 0.00010 -0.00122 -0.00112 3.14159 D114 -0.00009 -0.00000 0.00018 0.00093 0.00111 0.00102 D115 -0.00187 -0.00002 -0.00002 -0.00089 -0.00091 -0.00278 D116 3.13851 0.00003 0.00006 0.00126 0.00132 3.13983 D117 0.00039 0.00005 -0.00001 0.00171 0.00170 0.00209 D118 3.14016 0.00005 -0.00004 0.00179 0.00175 -3.14128 D119 -3.13997 0.00000 -0.00009 -0.00047 -0.00056 -3.14053 D120 -0.00021 0.00001 -0.00012 -0.00039 -0.00051 -0.00071 D121 3.12796 0.00007 -0.00003 0.00242 0.00238 3.13034 D122 0.00124 -0.00000 0.00004 0.00049 0.00053 0.00177 D123 -0.01185 0.00007 -0.00000 0.00234 0.00234 -0.00952 D124 -3.13857 -0.00001 0.00007 0.00042 0.00048 -3.13808 Item Value Threshold Converged? Maximum Force 0.001827 0.000002 NO RMS Force 0.000438 0.000001 NO Maximum Displacement 0.263191 0.000006 NO RMS Displacement 0.079180 0.000004 NO Predicted change in Energy=-2.126894D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.944565 7.972474 6.652327 2 9 0 -2.019143 10.793497 2.957188 3 9 0 2.291306 9.638326 -0.133525 4 8 0 1.142181 8.327170 4.334619 5 7 0 1.187934 11.109640 5.041566 6 7 0 2.295580 10.822537 5.777060 7 7 0 2.707064 12.540425 4.348451 8 7 0 -0.462915 7.335135 6.494290 9 7 0 3.641267 4.270281 12.152320 10 6 0 3.168547 11.710462 5.321433 11 6 0 1.457961 12.125565 4.197108 12 6 0 -0.005785 10.297701 5.155417 13 6 0 -0.008382 9.120087 4.146171 14 6 0 -1.301165 8.265912 4.351098 15 6 0 -1.302979 7.043464 3.433249 16 6 0 -1.436355 7.841754 5.784803 17 6 0 -2.187409 7.305207 8.034848 18 6 0 -0.865532 7.027851 7.777525 19 6 0 2.877389 4.743334 11.403713 20 6 0 0.093142 6.446160 8.717862 21 6 0 -0.231465 6.276548 10.074176 22 6 0 0.674705 5.718467 10.957628 23 6 0 1.940678 5.316583 10.498777 24 6 0 2.279014 5.483830 9.146765 25 6 0 1.362345 6.042334 8.272261 26 6 0 0.058260 9.664149 2.727792 27 6 0 1.154293 9.385576 1.908834 28 6 0 1.218484 9.922550 0.632031 29 6 0 0.224689 10.741018 0.116474 30 6 0 -0.874618 11.023700 0.919809 31 6 0 -0.937094 10.485471 2.195164 32 1 0 4.174517 11.762955 5.715387 33 1 0 0.720507 12.529177 3.516312 34 1 0 1.023050 7.872862 5.188173 35 1 0 -2.161093 8.895777 4.106332 36 1 0 -2.750058 7.140785 8.942582 37 1 0 -1.200481 6.592267 10.446860 38 1 0 0.414009 5.594209 12.003085 39 1 0 3.255676 5.173037 8.791187 40 1 0 1.621463 6.165239 7.226406 41 1 0 1.953320 8.754866 2.277380 42 1 0 0.310970 11.143538 -0.886081 43 1 0 -1.681998 11.656759 0.570488 44 1 0 -0.881074 10.933535 5.011280 45 1 0 -0.027697 9.910337 6.175979 46 1 0 -0.423792 6.423772 3.625803 47 1 0 -2.196908 6.438397 3.597996 48 1 0 -1.287200 7.348291 2.383557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.740109 0.000000 3 F 8.731392 5.428342 0.000000 4 O 4.711590 4.239583 4.796241 0.000000 5 N 5.432670 3.837958 5.492154 2.871237 0.000000 6 N 6.028936 5.154547 6.028051 3.104484 1.360242 7 N 7.623315 5.227275 5.355665 4.494504 2.198934 8 N 2.567053 5.185867 7.537795 2.867865 4.368364 9 N 9.345017 12.615192 13.475173 9.155339 10.166538 10 C 7.287933 5.774306 5.900836 4.065295 2.088574 11 C 6.531348 3.924546 5.063122 3.813978 1.348380 12 C 4.035325 3.021860 5.803818 2.423742 1.448161 13 C 4.027283 2.873525 4.885994 1.409974 2.488217 14 C 2.842978 2.974419 5.907725 2.444170 3.841764 15 C 3.730996 3.847373 5.689822 2.905026 5.032406 16 C 1.744816 4.128903 7.221477 2.997918 4.256568 17 C 1.711693 6.162720 9.603367 5.081563 5.901389 18 C 2.545734 6.224674 8.908699 4.191986 5.325711 19 C 8.179129 11.485830 12.546406 8.113379 9.157567 20 C 3.977905 7.519738 9.662759 4.883800 6.038358 21 C 4.684669 8.616853 11.039162 6.247757 7.120438 22 C 6.059313 9.849863 11.874021 7.133591 8.020470 23 C 6.761252 10.126813 11.482432 6.906379 7.994203 24 C 6.300900 9.218329 10.167781 5.703834 7.049316 25 C 4.989900 7.890375 9.189742 4.557847 6.012104 26 C 5.223093 2.375638 3.629641 2.354632 2.952822 27 C 6.426369 3.626567 2.351151 2.646658 3.575967 28 C 7.574809 4.080090 1.348261 4.032396 4.566630 29 C 7.773441 3.620385 2.355703 4.945827 5.031923 30 C 6.815895 2.348158 3.612734 4.795798 4.609814 31 C 5.496489 1.358819 4.069769 3.682243 3.606568 32 H 8.119540 6.849010 6.501561 4.786042 3.130581 33 H 6.635578 3.291032 4.913832 4.301663 2.135410 34 H 4.230324 4.770990 5.748548 0.974239 3.244289 35 H 2.819292 2.223067 6.192869 3.359620 4.122115 36 H 2.444342 7.049929 10.678426 6.147387 6.817442 37 H 4.398327 8.626456 11.550567 6.771813 7.438306 38 H 6.750316 10.713594 12.929672 8.173413 8.915250 39 H 7.131238 9.666895 10.025932 5.854607 7.319732 40 H 4.944115 7.273309 8.165759 3.642265 5.422967 41 H 6.613741 4.516483 2.589826 2.252355 3.710997 42 H 8.802372 4.508067 2.598794 5.989870 5.992262 43 H 7.221966 2.560317 4.511857 5.764619 5.341009 44 H 3.964709 2.352468 6.181470 3.368169 2.076710 45 H 3.534167 3.886701 6.727675 2.695485 2.050117 46 H 4.232331 4.699648 5.642487 2.564686 5.153581 47 H 3.498760 4.405580 6.656415 3.906353 5.946559 48 H 4.621565 3.568506 4.938185 3.265998 5.228675 6 7 8 9 10 6 N 0.000000 7 N 2.271868 0.000000 8 N 4.503964 6.461303 0.000000 9 N 9.240502 11.409136 7.632230 0.000000 10 C 1.325925 1.359595 5.805738 10.111418 0.000000 11 C 2.212631 1.324866 5.649340 11.391124 2.088664 12 C 2.440937 3.611171 3.283040 9.929121 3.478482 13 C 3.296419 4.371874 2.984346 10.046839 4.264289 14 C 4.637486 5.859810 2.482395 10.062394 5.725801 15 C 5.720530 6.865466 3.187593 10.399919 6.733546 16 C 4.776240 6.427172 1.306760 8.892859 6.032142 17 C 6.129144 8.059336 2.312595 7.754858 7.446822 18 C 5.328614 7.410160 1.379570 6.859611 6.650791 19 C 8.303881 10.516671 6.479004 1.169488 9.253096 20 C 5.714169 7.941310 2.458403 5.396216 6.979020 21 C 6.746642 8.980815 3.740288 4.831340 7.979729 22 C 7.450977 9.713435 4.881514 3.510701 8.595926 23 C 7.261962 9.518285 5.087998 2.592481 8.318307 24 C 6.313239 8.544155 4.240416 3.515934 7.361752 25 C 5.472412 7.709069 2.857287 4.836167 6.640589 26 C 3.955439 4.232690 4.458973 11.434749 4.537428 27 C 4.281421 4.279709 5.276938 11.716667 4.594360 28 C 5.333051 4.783400 6.624794 13.058908 5.384223 29 C 6.028057 5.225866 7.262877 14.085632 6.057864 30 C 5.803750 5.185025 6.697004 13.862582 6.016072 31 C 4.836711 4.705249 5.350883 12.599005 5.303814 32 H 2.102046 2.150905 6.458952 9.892352 1.081634 33 H 3.241058 2.153831 6.103026 12.301254 3.149866 34 H 3.265992 5.032612 2.050167 8.266377 4.398646 35 H 5.134751 6.086135 3.319903 10.945342 6.148494 36 H 7.002449 8.946638 3.356029 7.706572 8.308102 37 H 7.205877 9.372304 4.088846 5.634070 8.458979 38 H 8.345005 10.587797 5.843512 3.491454 9.467867 39 H 6.474844 8.620748 4.876302 3.501551 7.401670 40 H 4.923968 7.078429 2.499856 5.651115 6.063983 41 H 4.079237 4.380403 5.063216 10.976115 4.413455 42 H 6.959825 5.923925 8.341026 15.110673 6.857140 43 H 6.604956 5.858134 7.433305 14.732143 6.789856 44 H 3.269536 3.987000 3.914417 10.763130 4.135122 45 H 2.527620 4.211430 2.631046 8.999343 3.766520 46 H 5.601073 6.909263 3.010038 9.688329 6.612802 47 H 6.644656 7.864278 3.492762 10.581185 7.717060 48 H 6.035111 6.839094 4.192582 11.366295 6.892991 11 12 13 14 15 11 C 0.000000 12 C 2.530217 0.000000 13 C 3.344497 1.550922 0.000000 14 C 4.746938 2.540296 1.562977 0.000000 15 C 5.833869 3.903669 2.548843 1.528668 0.000000 16 C 5.408224 2.911071 2.521578 1.501231 2.486938 17 C 7.159108 4.691016 4.812874 3.908759 4.693127 18 C 6.648661 4.278614 4.277720 3.669192 4.366272 19 C 10.413802 8.843353 8.952964 8.922346 9.289476 20 C 7.386176 5.247396 5.297221 4.931959 5.498460 21 C 8.461979 6.357263 6.578505 6.152678 6.770392 22 C 9.347140 7.422810 7.644186 7.351175 7.891966 23 C 9.290117 7.559878 7.656440 7.549970 7.963988 24 C 8.323814 6.657667 6.592457 6.599704 6.921517 25 C 7.322685 5.449279 5.326920 5.235848 5.614468 26 C 3.190082 2.509751 1.520606 2.537366 3.036220 27 C 3.582730 3.566238 2.535345 3.639722 3.721225 28 C 4.197666 4.701126 3.807667 4.787958 4.742756 29 C 4.482132 5.063654 4.349735 5.136771 5.196794 30 C 4.170818 4.384327 3.844934 4.422791 4.726854 31 C 3.526185 3.108969 2.556014 3.115612 3.676158 32 H 3.133103 4.464915 5.190745 6.638802 7.581867 33 H 1.081769 2.862456 3.542584 4.791603 5.847602 34 H 4.388262 2.634277 1.924887 2.501431 3.029533 35 H 4.851528 2.776927 2.164732 1.093670 2.149526 36 H 8.066907 5.642675 5.868559 4.944384 5.697040 37 H 8.760371 6.569392 6.892725 6.322147 7.028856 38 H 10.231409 8.318030 8.622142 8.284487 8.859485 39 H 8.524963 7.079417 6.914438 7.074254 7.279240 40 H 6.687965 4.900426 4.568957 4.606732 4.869464 41 H 3.910544 3.808087 2.733869 3.889866 3.855958 42 H 5.302714 6.108639 5.433222 6.189326 6.170255 43 H 4.819906 5.067376 4.692675 5.092729 5.442568 44 H 2.748617 1.091417 2.190570 2.780023 4.219103 45 H 3.321197 1.091824 2.178299 2.766956 4.167477 46 H 6.031403 4.185901 2.777312 2.165482 1.092733 47 H 6.786817 4.703276 3.504512 2.170099 1.091951 48 H 5.800623 4.245497 2.807391 2.171046 1.093171 16 17 18 19 20 16 C 0.000000 17 C 2.432009 0.000000 18 C 2.226930 1.374956 0.000000 19 C 7.731801 6.600350 5.690142 0.000000 20 C 3.590248 2.530886 1.463439 4.226753 0.000000 21 C 4.722325 3.007111 2.498220 3.712599 1.404893 22 C 5.976876 4.387720 3.768272 2.449835 2.425758 23 C 6.324744 5.202565 4.267138 1.423008 2.803746 24 C 5.537740 4.950021 3.761248 2.449531 2.426535 25 C 4.154285 3.775178 2.485849 3.713321 1.404462 26 C 3.860092 6.226756 5.770898 10.365014 6.799824 27 C 4.911006 7.281686 6.639284 10.708510 7.491934 28 C 6.158647 8.558755 7.986268 12.066705 8.873125 29 C 6.579875 8.962347 8.583000 13.054149 9.614936 30 C 5.840248 8.134765 7.936949 12.784084 9.093958 31 C 4.485979 6.766038 6.566811 11.503034 7.740995 32 H 6.845621 8.107128 7.216351 9.127688 7.344439 33 H 5.636493 7.494199 7.137090 11.290819 8.028251 34 H 2.530930 4.328145 3.314442 7.201768 3.919045 35 H 2.110325 4.238377 4.318018 9.791876 5.687566 36 H 3.491238 1.080550 2.218458 6.593413 2.935437 37 H 4.832353 2.701872 2.725303 4.578553 2.164311 38 H 6.866028 5.043986 4.641973 2.674224 3.409027 39 H 6.178637 5.894521 4.631652 2.674516 3.409962 40 H 3.773483 4.057168 2.689419 4.587925 2.153862 41 H 4.962427 7.238480 6.417172 10.011805 7.090148 42 H 7.645627 10.027844 9.663390 14.092131 10.693387 43 H 6.465577 8.654947 8.604347 13.636063 9.832658 44 H 3.235087 4.900331 4.786097 9.659598 5.901218 45 H 2.533056 3.860887 3.402299 7.903585 4.298406 46 H 2.774389 4.829799 4.218630 8.614961 5.118280 47 H 2.707392 4.520742 4.425887 9.463136 5.608691 48 H 3.440091 5.722703 5.419905 10.270970 6.545426 21 22 23 24 25 21 C 0.000000 22 C 1.383144 0.000000 23 C 2.412473 1.405256 0.000000 24 C 2.791236 2.430655 1.403701 0.000000 25 C 2.417021 2.790867 2.412168 1.384545 0.000000 26 C 8.095007 9.147602 9.101265 7.975590 6.749764 27 C 8.846422 9.775396 9.537411 8.299173 7.191227 28 C 10.224959 11.161898 10.912798 9.660624 8.570290 29 C 10.922243 11.956553 11.838975 10.649152 9.480968 30 C 10.332064 11.458783 11.500161 10.407611 9.158415 31 C 8.960568 10.104603 10.195536 9.147924 7.871467 32 H 8.277221 8.733019 8.332260 7.402345 6.868145 33 H 9.110829 10.087669 10.112623 9.152479 8.069086 34 H 5.291035 6.168417 5.964823 4.791177 3.602437 35 H 6.796983 8.067050 8.396338 7.534049 6.157249 36 H 2.893220 4.220474 5.268061 5.298939 4.309036 37 H 1.085156 2.130900 3.390715 3.876308 3.405788 38 H 2.145440 1.084612 2.161190 3.413062 3.875463 39 H 3.876075 3.413557 2.160020 1.084849 2.147013 40 H 3.399342 3.875303 3.395662 2.141138 1.084462 41 H 8.467903 9.284464 8.911415 7.615393 6.606487 42 H 12.004543 13.032158 12.892801 11.686038 10.535791 43 H 11.016841 12.194672 12.324468 11.284821 10.005353 44 H 6.909590 8.060796 8.344163 7.535760 6.292120 45 H 5.333093 6.397602 6.607848 5.808653 4.613899 46 H 6.452920 7.447134 7.352167 6.218494 4.992529 47 H 6.769791 7.932758 8.123968 7.192629 5.888455 48 H 7.836379 8.945395 8.966818 7.869885 6.588053 26 27 28 29 30 26 C 0.000000 27 C 1.396275 0.000000 28 C 2.409378 1.386610 0.000000 29 C 2.829545 2.431860 1.386838 0.000000 30 C 2.446925 2.788925 2.382524 1.390586 0.000000 31 C 1.396063 2.380264 2.721540 2.394994 1.385686 32 H 5.502207 5.409577 6.161633 6.927721 7.002702 33 H 3.044458 3.557301 3.919383 3.873273 3.398929 34 H 3.192648 3.613805 4.999784 5.880972 5.634523 35 H 2.723288 4.007578 4.954449 5.001583 4.041906 36 H 7.271701 8.352045 9.620437 9.985539 9.108194 37 H 8.402672 9.286841 10.642981 11.223196 10.512302 38 H 10.135188 10.808163 12.193547 12.954420 12.408825 39 H 8.195018 8.338350 9.658150 10.744299 10.641813 40 H 5.909611 6.234211 7.600366 8.569707 8.343155 41 H 2.149632 1.082619 2.147241 3.406242 3.871413 42 H 3.913123 3.407811 2.149199 1.083782 2.163612 43 H 3.413642 3.872207 3.379950 2.163368 1.083813 44 H 2.776329 4.020456 4.960650 5.021841 4.092469 45 H 3.458033 4.458812 5.682295 6.121383 5.439134 46 H 3.396887 3.769697 4.888884 5.601297 5.355836 47 H 4.030945 4.771758 5.709744 6.041331 5.472307 48 H 2.700363 3.215086 3.996637 4.351560 3.977614 31 32 33 34 35 31 C 0.000000 32 H 6.336600 0.000000 33 H 2.944454 4.165719 0.000000 34 H 4.430123 5.034136 4.956604 0.000000 35 H 2.770896 7.137907 4.674756 3.515039 0.000000 36 H 7.746058 8.929109 8.397858 5.372883 5.178435 37 H 9.127809 8.832523 9.325750 5.851308 6.814046 38 H 11.042881 9.577578 10.964171 7.211534 8.938132 39 H 9.450333 7.330200 9.400223 5.025474 8.071434 40 H 7.108025 6.335273 7.421336 2.725522 5.612346 41 H 3.369903 5.079588 4.159352 3.180574 4.504810 42 H 3.388922 7.673985 4.633442 6.935484 6.007305 43 H 2.136907 7.796155 3.900131 6.554248 4.511624 44 H 2.852088 5.171335 2.710363 3.608974 2.570960 45 H 4.123671 4.615512 3.806832 2.496224 3.140724 46 H 4.336773 7.349672 6.212679 2.575696 3.059400 47 H 4.464737 8.569091 6.753932 3.867102 2.509662 48 H 3.162272 7.773075 5.670591 3.671280 2.475147 36 37 38 39 40 36 H 0.000000 37 H 2.228208 0.000000 38 H 4.665822 2.454493 0.000000 39 H 6.321693 4.961130 4.309147 0.000000 40 H 4.796577 4.303144 4.959907 2.470558 0.000000 41 H 8.315765 9.020183 10.341594 7.546875 5.595459 42 H 11.045114 12.305857 14.033398 11.745965 9.607981 43 H 9.572185 11.109620 13.109234 11.575801 9.239637 44 H 5.773491 6.963775 8.892186 8.036401 5.822896 45 H 4.768203 5.534025 7.264931 6.329444 4.224794 46 H 5.847543 6.867201 8.459843 6.464056 4.149006 47 H 5.418849 6.922679 8.841666 7.635512 5.274460 48 H 6.723379 8.099133 9.925031 8.150287 5.771752 41 42 43 44 45 41 H 0.000000 42 H 4.290752 0.000000 43 H 4.954796 2.521292 0.000000 44 H 4.500510 6.020293 4.570028 0.000000 45 H 4.523120 7.176919 6.099855 1.769664 0.000000 46 H 3.592061 6.570628 6.188876 4.739895 4.337790 47 H 4.932996 6.966689 6.054935 4.892346 4.837958 48 H 3.534218 5.258192 4.691053 4.463612 4.746882 46 47 48 46 H 0.000000 47 H 1.773394 0.000000 48 H 1.772959 1.769276 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): 0.2402283 0.0718289 0.0643881 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 3124.0982653259 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-12668.chk" B after Tr= 0.003684 0.005311 -0.000255 Rot= 1.000000 0.000160 0.000367 0.000003 Ang= 0.05 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1864. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 1365 731. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 761. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2242 850. Error on total polarization charges = 0.00862 SCF Done: E(RM06L) = -1795.28539601 A.U. after 11 cycles NFock= 11 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 -0.000183536 0.000508288 -0.000450783 2 9 -0.000258454 0.001036223 0.000200030 3 9 -0.000836630 0.000197770 0.000476992 4 8 -0.000845312 -0.000738947 0.001765064 5 7 0.001365145 -0.000520033 0.001263376 6 7 -0.000293506 -0.001777679 0.001139390 7 7 -0.000927454 0.000666711 -0.000829436 8 7 -0.000029113 -0.000234680 -0.001197663 9 7 -0.000285734 0.000344506 -0.000620570 10 6 -0.003144057 0.000151530 -0.001370721 11 6 0.002303166 0.001067432 0.000365310 12 6 0.001813546 0.000219640 -0.000357457 13 6 -0.000890736 0.000292419 0.000238687 14 6 0.000068008 0.000059211 0.000488556 15 6 0.000273438 0.000045684 0.000274103 16 6 -0.000295107 -0.000795927 0.000228328 17 6 -0.000014262 -0.000025360 -0.000198984 18 6 0.000817054 -0.000289103 -0.000249404 19 6 0.000596885 -0.000733675 0.001378194 20 6 0.000376568 -0.000109000 0.000103003 21 6 0.000555322 -0.000159646 -0.000811794 22 6 0.000590181 -0.000065887 -0.000726238 23 6 0.000102842 0.000101582 -0.000204959 24 6 -0.000852831 0.000151289 0.000649397 25 6 -0.000733765 0.000249015 0.000157570 26 6 -0.000165676 -0.001121336 -0.000496913 27 6 -0.000064442 -0.000043886 0.000365456 28 6 0.000779030 0.000010925 -0.000399433 29 6 0.000174760 -0.000117917 -0.000067159 30 6 0.000041516 -0.000115689 0.000178103 31 6 0.000084911 -0.000174786 -0.000108862 32 1 -0.000294580 -0.000066790 -0.000110281 33 1 0.000177643 0.000165756 -0.000333229 34 1 0.000372592 0.001099854 -0.000157919 35 1 0.000137010 -0.000107415 0.000067312 36 1 0.000105483 0.000011028 -0.000065525 37 1 -0.000240912 0.000154705 -0.000037150 38 1 0.000292947 -0.000123211 0.000089362 39 1 0.000008458 -0.000031057 0.000274794 40 1 -0.000240414 0.000168314 -0.000021408 41 1 0.000067959 0.000030475 0.000096134 42 1 0.000094204 -0.000041862 0.000034905 43 1 -0.000159553 0.000047657 0.000055729 44 1 -0.000558323 0.000540256 -0.000640046 45 1 0.000334391 0.000104994 -0.000185924 46 1 -0.000261675 0.000018220 -0.000226735 47 1 -0.000218927 -0.000168592 -0.000016005 48 1 0.000261942 0.000118996 -0.000005194 ------------------------------------------------------------------- Cartesian Forces: Max 0.003144057 RMS 0.000629083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002678552 RMS 0.000570632 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= 1.94D-04 DEPred=-2.13D-04 R=-9.12D-01 Trust test=-9.12D-01 RLast= 2.32D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Eigenvalues --- 0.00202 0.00384 0.00419 0.00594 0.00792 Eigenvalues --- 0.01045 0.01221 0.01275 0.01419 0.01517 Eigenvalues --- 0.01680 0.01703 0.01758 0.01804 0.01822 Eigenvalues --- 0.01974 0.02047 0.02049 0.02124 0.02132 Eigenvalues --- 0.02155 0.02169 0.02173 0.02174 0.02193 Eigenvalues --- 0.02199 0.02208 0.02217 0.02230 0.02235 Eigenvalues --- 0.02244 0.02254 0.02257 0.02319 0.02338 Eigenvalues --- 0.02426 0.02473 0.02516 0.04212 0.04427 Eigenvalues --- 0.04855 0.05331 0.05412 0.05588 0.05625 Eigenvalues --- 0.05859 0.06473 0.07266 0.09490 0.12536 Eigenvalues --- 0.15085 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16061 0.16405 Eigenvalues --- 0.17320 0.17780 0.19143 0.21817 0.22031 Eigenvalues --- 0.22373 0.22756 0.23311 0.23502 0.23725 Eigenvalues --- 0.23769 0.24351 0.24610 0.24910 0.24980 Eigenvalues --- 0.24993 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.26306 0.27528 0.28171 0.29174 0.29550 Eigenvalues --- 0.30167 0.31928 0.33557 0.33883 0.34433 Eigenvalues --- 0.34435 0.34485 0.34535 0.34633 0.34948 Eigenvalues --- 0.35257 0.35392 0.35403 0.35439 0.35492 Eigenvalues --- 0.35533 0.35673 0.35694 0.35926 0.36043 Eigenvalues --- 0.36605 0.38383 0.41421 0.41751 0.42284 Eigenvalues --- 0.42974 0.43030 0.43900 0.45142 0.45558 Eigenvalues --- 0.46394 0.46662 0.46700 0.46930 0.47160 Eigenvalues --- 0.47671 0.48024 0.48488 0.48656 0.51023 Eigenvalues --- 0.52144 0.52951 0.53540 0.55279 0.58432 Eigenvalues --- 0.62097 0.63768 1.22237 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-6.19016931D-04. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.37014 0.34169 0.28816 Iteration 1 RMS(Cart)= 0.09472513 RMS(Int)= 0.00089585 Iteration 2 RMS(Cart)= 0.00259156 RMS(Int)= 0.00000378 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29723 -0.00051 0.00193 -0.00381 -0.00188 3.29534 R2 3.23463 0.00058 0.00177 -0.00191 -0.00014 3.23449 R3 2.56780 0.00055 0.00195 -0.00251 -0.00056 2.56724 R4 2.54784 -0.00098 -0.00464 0.00637 0.00173 2.54957 R5 2.66446 -0.00037 -0.00383 0.00537 0.00154 2.66601 R6 1.84105 -0.00070 -0.00228 0.00322 0.00093 1.84198 R7 2.57049 -0.00157 -0.00104 0.00017 -0.00087 2.56962 R8 2.54807 0.00133 0.00299 -0.00328 -0.00029 2.54778 R9 2.73663 -0.00086 -0.00439 0.00592 0.00154 2.73816 R10 2.50564 -0.00003 -0.00017 0.00020 0.00003 2.50567 R11 2.56926 -0.00016 -0.00064 0.00079 0.00016 2.56942 R12 2.50363 -0.00268 -0.00404 0.00403 -0.00002 2.50362 R13 2.46942 -0.00053 -0.00134 0.00198 0.00064 2.47006 R14 2.60701 -0.00056 -0.00101 0.00119 0.00018 2.60719 R15 2.21001 -0.00072 -0.00077 0.00092 0.00015 2.21016 R16 2.04399 -0.00032 -0.00035 0.00006 -0.00029 2.04371 R17 2.04425 0.00015 0.00069 -0.00089 -0.00020 2.04405 R18 2.93082 -0.00028 -0.00060 0.00078 0.00018 2.93100 R19 2.06248 0.00085 0.00147 -0.00125 0.00023 2.06270 R20 2.06325 -0.00022 0.00084 -0.00149 -0.00065 2.06260 R21 2.95360 -0.00033 -0.00019 0.00078 0.00059 2.95419 R22 2.87353 -0.00043 0.00019 -0.00157 -0.00138 2.87215 R23 2.88876 -0.00002 -0.00003 0.00007 0.00004 2.88880 R24 2.83692 -0.00142 -0.00157 0.00164 0.00007 2.83699 R25 2.06674 -0.00019 0.00087 -0.00128 -0.00041 2.06633 R26 2.06497 -0.00026 -0.00041 0.00035 -0.00006 2.06490 R27 2.06349 0.00027 0.00058 -0.00051 0.00007 2.06356 R28 2.06579 0.00004 0.00005 -0.00008 -0.00003 2.06576 R29 2.59829 0.00052 0.00018 -0.00008 0.00010 2.59839 R30 2.04194 -0.00011 -0.00004 -0.00011 -0.00014 2.04180 R31 2.76550 0.00027 0.00019 0.00010 0.00029 2.76579 R32 2.68909 0.00084 0.00178 -0.00182 -0.00004 2.68906 R33 2.65486 -0.00064 -0.00134 0.00140 0.00006 2.65493 R34 2.65405 -0.00103 -0.00156 0.00140 -0.00016 2.65389 R35 2.61376 0.00045 0.00019 0.00014 0.00033 2.61409 R36 2.05065 0.00025 0.00090 -0.00107 -0.00017 2.05048 R37 2.65555 -0.00085 -0.00118 0.00094 -0.00024 2.65531 R38 2.04962 0.00003 0.00035 -0.00052 -0.00016 2.04946 R39 2.65261 -0.00057 -0.00106 0.00102 -0.00004 2.65257 R40 2.61641 0.00052 0.00032 0.00001 0.00034 2.61675 R41 2.05007 -0.00008 0.00019 -0.00040 -0.00021 2.04986 R42 2.04934 -0.00002 0.00018 -0.00031 -0.00013 2.04920 R43 2.63858 -0.00031 -0.00043 0.00018 -0.00025 2.63833 R44 2.63818 0.00048 0.00011 0.00008 0.00019 2.63837 R45 2.62031 -0.00013 0.00047 -0.00089 -0.00042 2.61989 R46 2.04585 0.00007 -0.00005 0.00020 0.00015 2.04600 R47 2.62074 -0.00021 0.00041 -0.00079 -0.00038 2.62036 R48 2.62783 0.00019 0.00007 0.00015 0.00022 2.62805 R49 2.04805 -0.00004 0.00008 -0.00017 -0.00009 2.04796 R50 2.61857 -0.00013 -0.00030 0.00036 0.00006 2.61863 R51 2.04811 0.00013 0.00035 -0.00038 -0.00003 2.04808 A1 1.56082 -0.00087 -0.00142 0.00132 -0.00010 1.56072 A2 1.85413 -0.00027 0.00460 -0.00719 -0.00259 1.85154 A3 1.91196 0.00096 0.00053 0.00130 0.00183 1.91379 A4 2.10642 -0.00062 -0.00464 0.00563 0.00100 2.10742 A5 2.26106 -0.00034 0.00364 -0.00612 -0.00247 2.25859 A6 1.78132 -0.00230 -0.00270 -0.00059 -0.00330 1.77803 A7 1.78300 -0.00142 -0.00112 -0.00184 -0.00296 1.78004 A8 1.95409 -0.00008 0.00085 -0.00078 0.00007 1.95416 A9 2.01666 0.00239 0.00295 0.00084 0.00379 2.02045 A10 2.11726 -0.00124 -0.00130 -0.00083 -0.00213 2.11513 A11 2.14922 -0.00115 -0.00165 -0.00002 -0.00167 2.14756 A12 1.93178 0.00037 0.00031 0.00032 0.00063 1.93241 A13 2.13973 0.00016 0.00014 0.00053 0.00068 2.14040 A14 2.21153 -0.00054 -0.00038 -0.00098 -0.00135 2.21018 A15 1.95620 0.00074 -0.00110 0.00380 0.00270 1.95891 A16 1.90081 -0.00026 0.00354 -0.00606 -0.00252 1.89829 A17 1.86392 -0.00035 -0.00255 0.00219 -0.00036 1.86356 A18 1.93378 -0.00037 -0.00281 0.00386 0.00105 1.93483 A19 1.91648 -0.00010 0.00130 -0.00276 -0.00146 1.91502 A20 1.89024 0.00034 0.00176 -0.00129 0.00047 1.89071 A21 1.91629 -0.00060 0.00111 -0.00310 -0.00199 1.91430 A22 1.92847 -0.00084 -0.00269 0.00451 0.00183 1.93029 A23 1.86514 0.00081 -0.00040 -0.00064 -0.00104 1.86410 A24 1.90819 0.00167 0.00282 -0.00022 0.00260 1.91079 A25 1.91266 -0.00075 -0.00226 0.00322 0.00096 1.91362 A26 1.93273 -0.00032 0.00131 -0.00378 -0.00247 1.93026 A27 1.93830 0.00035 -0.00196 0.00199 0.00004 1.93834 A28 1.93276 -0.00027 -0.00273 0.00581 0.00309 1.93585 A29 1.88206 -0.00003 0.00175 -0.00303 -0.00128 1.88078 A30 1.92556 -0.00079 -0.00132 -0.00090 -0.00220 1.92336 A31 1.90206 -0.00017 0.00191 -0.00376 -0.00185 1.90021 A32 1.88142 0.00096 0.00261 -0.00040 0.00220 1.88362 A33 1.92489 0.00032 -0.00200 0.00348 0.00149 1.92638 A34 1.93211 0.00009 0.00217 -0.00266 -0.00049 1.93162 A35 1.93215 -0.00025 -0.00047 -0.00005 -0.00051 1.93163 A36 1.89425 -0.00014 0.00086 -0.00132 -0.00046 1.89379 A37 1.89202 -0.00014 -0.00141 0.00147 0.00006 1.89208 A38 1.88725 0.00010 0.00085 -0.00095 -0.00010 1.88715 A39 1.98560 0.00101 0.00043 -0.00005 0.00037 1.98597 A40 2.13118 0.00166 -0.00090 0.00282 0.00191 2.13309 A41 2.16635 -0.00267 0.00050 -0.00291 -0.00242 2.16393 A42 1.93130 0.00049 0.00066 -0.00004 0.00062 1.93191 A43 2.10308 -0.00019 0.00120 -0.00213 -0.00093 2.10215 A44 2.24866 -0.00029 -0.00187 0.00220 0.00033 2.24898 A45 1.99295 -0.00054 -0.00053 -0.00045 -0.00098 1.99197 A46 2.08867 0.00026 -0.00031 0.00119 0.00088 2.08955 A47 2.20151 0.00027 0.00084 -0.00075 0.00009 2.20160 A48 2.11410 0.00033 0.00114 -0.00122 -0.00008 2.11401 A49 2.09719 0.00013 -0.00005 0.00048 0.00042 2.09761 A50 2.07190 -0.00046 -0.00109 0.00075 -0.00034 2.07156 A51 2.11061 0.00028 0.00064 -0.00045 0.00019 2.11080 A52 2.09759 -0.00029 -0.00163 0.00179 0.00015 2.09774 A53 2.07495 0.00001 0.00097 -0.00132 -0.00034 2.07460 A54 2.09099 0.00036 0.00144 -0.00150 -0.00007 2.09092 A55 2.09951 0.00015 0.00149 -0.00168 -0.00020 2.09931 A56 2.09267 -0.00051 -0.00293 0.00319 0.00026 2.09294 A57 2.09506 0.00022 0.00095 -0.00090 0.00004 2.09511 A58 2.09653 0.00060 0.00209 -0.00222 -0.00013 2.09640 A59 2.09159 -0.00082 -0.00303 0.00312 0.00009 2.09168 A60 2.09075 0.00056 0.00237 -0.00254 -0.00018 2.09058 A61 2.09273 -0.00056 -0.00299 0.00326 0.00027 2.09300 A62 2.09970 -0.00001 0.00062 -0.00071 -0.00009 2.09961 A63 2.11052 0.00007 -0.00032 0.00063 0.00031 2.11083 A64 2.08210 -0.00033 -0.00204 0.00234 0.00030 2.08240 A65 2.09054 0.00026 0.00237 -0.00298 -0.00060 2.08993 A66 2.10612 -0.00107 -0.00144 0.00032 -0.00111 2.10501 A67 2.13545 0.00087 0.00043 0.00038 0.00083 2.13627 A68 2.04122 0.00020 0.00080 -0.00056 0.00025 2.04147 A69 2.09342 0.00001 0.00039 -0.00079 -0.00040 2.09302 A70 2.08968 -0.00005 -0.00158 0.00224 0.00067 2.09035 A71 2.10007 0.00004 0.00116 -0.00143 -0.00026 2.09981 A72 2.06922 0.00009 0.00177 -0.00253 -0.00076 2.06846 A73 2.07547 -0.00010 -0.00025 0.00024 -0.00001 2.07546 A74 2.13848 0.00001 -0.00152 0.00229 0.00077 2.13926 A75 2.06202 0.00004 0.00116 -0.00168 -0.00052 2.06149 A76 2.10137 -0.00013 -0.00229 0.00319 0.00090 2.10227 A77 2.11980 0.00008 0.00113 -0.00151 -0.00038 2.11942 A78 2.08103 0.00009 -0.00008 0.00027 0.00019 2.08122 A79 2.11934 0.00007 0.00133 -0.00178 -0.00046 2.11889 A80 2.08281 -0.00017 -0.00125 0.00151 0.00026 2.08308 A81 2.07963 0.00084 0.00152 -0.00124 0.00027 2.07990 A82 2.05330 -0.00049 -0.00079 0.00074 -0.00005 2.05325 A83 2.15018 -0.00035 -0.00074 0.00046 -0.00028 2.14990 A84 3.13528 0.00051 0.00427 -0.00034 0.00393 3.13921 A85 3.14469 -0.00015 -0.00215 0.00316 0.00101 3.14571 D1 0.00166 -0.00002 -0.00211 0.00454 0.00243 0.00409 D2 3.13232 -0.00020 0.00203 -0.00924 -0.00723 3.12509 D3 0.00263 0.00004 0.00169 -0.00290 -0.00122 0.00141 D4 -3.12197 -0.00002 0.00244 -0.00445 -0.00201 -3.12399 D5 1.21991 0.00009 -0.04463 0.05881 0.01418 1.23409 D6 -0.88619 -0.00106 -0.04714 0.05820 0.01106 -0.87513 D7 -2.99019 -0.00067 -0.04695 0.06059 0.01365 -2.97654 D8 0.00812 0.00008 0.00209 -0.00231 -0.00022 0.00790 D9 3.06542 0.00008 -0.00270 0.00642 0.00371 3.06913 D10 -0.01026 -0.00010 -0.00215 0.00174 -0.00040 -0.01066 D11 -3.13458 -0.00012 -0.00689 0.00914 0.00225 -3.13233 D12 -3.05781 -0.00010 0.00380 -0.00880 -0.00502 -3.06283 D13 0.10105 -0.00011 -0.00094 -0.00141 -0.00236 0.09869 D14 -1.57216 -0.00002 -0.00950 0.01717 0.00768 -1.56449 D15 2.56503 0.00013 -0.00769 0.01399 0.00631 2.57134 D16 0.52733 0.00006 -0.01019 0.01743 0.00723 0.53456 D17 1.46635 0.00005 -0.01570 0.02844 0.01274 1.47909 D18 -0.67964 0.00020 -0.01389 0.02526 0.01137 -0.66827 D19 -2.71734 0.00013 -0.01639 0.02870 0.01230 -2.70504 D20 -0.00371 -0.00005 -0.00150 0.00226 0.00076 -0.00295 D21 3.12870 0.00000 -0.00056 0.00105 0.00049 3.12919 D22 -0.00213 -0.00000 0.00028 -0.00127 -0.00098 -0.00311 D23 -3.13435 -0.00006 -0.00068 -0.00003 -0.00070 -3.13505 D24 0.00733 0.00005 0.00111 -0.00034 0.00077 0.00811 D25 3.13077 0.00008 0.00610 -0.00809 -0.00199 3.12879 D26 -0.00547 -0.00001 0.00190 -0.00483 -0.00293 -0.00841 D27 -3.13588 0.00015 -0.00232 0.00923 0.00689 -3.12898 D28 0.00765 0.00003 -0.00057 0.00255 0.00198 0.00963 D29 3.13902 0.00006 -0.00014 0.00185 0.00171 3.14073 D30 0.99581 0.00021 -0.03151 0.03042 -0.00108 0.99473 D31 3.11413 -0.00016 -0.03233 0.03391 0.00157 3.11571 D32 -1.04775 0.00002 -0.03035 0.03112 0.00077 -1.04698 D33 3.12305 0.00012 -0.02973 0.02805 -0.00168 3.12138 D34 -1.04181 -0.00024 -0.03055 0.03153 0.00098 -1.04083 D35 1.07949 -0.00006 -0.02857 0.02875 0.00018 1.07967 D36 -1.07283 0.00024 -0.02848 0.02711 -0.00137 -1.07421 D37 1.04549 -0.00012 -0.02930 0.03059 0.00128 1.04677 D38 -3.11640 0.00006 -0.02732 0.02781 0.00049 -3.11591 D39 -0.96984 -0.00071 -0.03059 -0.03963 -0.07021 -1.04006 D40 1.17590 -0.00167 -0.03553 -0.03529 -0.07082 1.10508 D41 -3.05270 -0.00069 -0.03286 -0.03432 -0.06718 -3.11988 D42 -3.08078 -0.00050 -0.03209 -0.03850 -0.07059 3.13182 D43 -0.93504 -0.00146 -0.03703 -0.03416 -0.07120 -1.00624 D44 1.11956 -0.00048 -0.03436 -0.03319 -0.06756 1.05200 D45 1.09328 -0.00045 -0.03195 -0.03996 -0.07190 1.02137 D46 -3.04417 -0.00141 -0.03689 -0.03562 -0.07251 -3.11668 D47 -0.98957 -0.00042 -0.03423 -0.03465 -0.06887 -1.05845 D48 -0.04313 0.00025 0.00414 0.00808 0.01221 -0.03092 D49 3.12991 0.00052 0.01098 0.00258 0.01356 -3.13972 D50 2.03230 -0.00042 0.00401 0.00576 0.00977 2.04207 D51 -1.07784 -0.00015 0.01085 0.00027 0.01112 -1.06672 D52 -2.14441 0.00096 0.00689 0.00517 0.01206 -2.13235 D53 1.02863 0.00123 0.01373 -0.00033 0.01341 1.04203 D54 1.02144 -0.00026 -0.00647 0.01258 0.00611 1.02755 D55 3.11810 -0.00016 -0.00530 0.01148 0.00618 3.12428 D56 -1.07245 -0.00014 -0.00312 0.00852 0.00540 -1.06705 D57 -1.12844 0.00040 -0.00074 0.00441 0.00368 -1.12476 D58 0.96821 0.00050 0.00044 0.00331 0.00375 0.97197 D59 3.06085 0.00052 0.00261 0.00036 0.00297 3.06382 D60 3.09228 -0.00020 -0.00430 0.00770 0.00340 3.09568 D61 -1.09425 -0.00010 -0.00313 0.00660 0.00347 -1.09077 D62 0.99839 -0.00007 -0.00095 0.00364 0.00269 1.00108 D63 2.33999 0.00004 -0.00370 -0.00291 -0.00660 2.33339 D64 -0.81369 -0.00014 0.00087 -0.01812 -0.01724 -0.83093 D65 -1.79008 -0.00025 -0.00896 0.00302 -0.00594 -1.79603 D66 1.33942 -0.00043 -0.00439 -0.01219 -0.01658 1.32284 D67 0.28500 -0.00034 -0.00583 -0.00228 -0.00811 0.27689 D68 -2.86868 -0.00051 -0.00126 -0.01749 -0.01876 -2.88743 D69 -0.00629 -0.00005 -0.00103 0.00090 -0.00013 -0.00642 D70 -3.13690 -0.00007 -0.00148 0.00164 0.00016 -3.13673 D71 3.11650 0.00002 -0.00181 0.00255 0.00074 3.11724 D72 -0.01410 -0.00001 -0.00226 0.00329 0.00103 -0.01307 D73 3.00090 0.00004 -0.00594 0.01021 0.00426 3.00517 D74 -0.14351 0.00006 -0.00597 0.01044 0.00447 -0.13904 D75 -0.15223 0.00007 -0.00547 0.00942 0.00395 -0.14828 D76 2.98655 0.00009 -0.00550 0.00965 0.00415 2.99070 D77 3.13434 0.00001 -0.00116 0.00195 0.00080 3.13514 D78 -0.01690 -0.00001 -0.00313 0.00437 0.00124 -0.01566 D79 -0.00447 -0.00000 -0.00113 0.00173 0.00059 -0.00387 D80 3.12747 -0.00003 -0.00311 0.00415 0.00104 3.12851 D81 -3.13573 -0.00001 0.00105 -0.00172 -0.00068 -3.13640 D82 -0.00149 0.00002 0.00156 -0.00212 -0.00057 -0.00205 D83 0.00311 0.00001 0.00103 -0.00150 -0.00048 0.00264 D84 3.13735 0.00004 0.00154 -0.00190 -0.00037 3.13699 D85 0.00282 -0.00000 0.00020 -0.00038 -0.00018 0.00264 D86 3.13938 -0.00001 -0.00028 0.00013 -0.00015 3.13923 D87 -3.12925 0.00002 0.00217 -0.00279 -0.00062 -3.12986 D88 0.00731 0.00001 0.00169 -0.00228 -0.00059 0.00672 D89 3.14027 0.00000 0.00092 -0.00145 -0.00052 3.13975 D90 0.00025 0.00001 0.00086 -0.00122 -0.00037 -0.00012 D91 0.00369 0.00001 0.00139 -0.00194 -0.00055 0.00314 D92 -3.13633 0.00002 0.00132 -0.00171 -0.00039 -3.13673 D93 3.14158 0.00000 -0.00103 0.00166 0.00064 -3.14096 D94 0.00264 -0.00002 -0.00161 0.00212 0.00051 0.00315 D95 -0.00158 -0.00001 -0.00096 0.00144 0.00048 -0.00110 D96 -3.14052 -0.00003 -0.00154 0.00190 0.00035 -3.14017 D97 -0.00013 -0.00000 0.00001 -0.00007 -0.00006 -0.00019 D98 -3.13434 -0.00003 -0.00048 0.00031 -0.00017 -3.13451 D99 3.13880 0.00002 0.00059 -0.00052 0.00007 3.13887 D100 0.00459 -0.00001 0.00010 -0.00014 -0.00004 0.00455 D101 -3.10770 0.00007 0.00384 -0.00372 0.00012 -3.10758 D102 0.02781 0.00008 0.00001 0.00160 0.00161 0.02942 D103 0.00409 -0.00017 -0.00265 0.00150 -0.00115 0.00295 D104 3.13960 -0.00016 -0.00648 0.00682 0.00034 3.13994 D105 -0.02199 0.00033 -0.00336 0.00860 0.00525 -0.01674 D106 3.10639 -0.00010 -0.00436 0.00465 0.00030 3.10669 D107 -3.13324 0.00061 0.00330 0.00328 0.00657 -3.12667 D108 -0.00486 0.00018 0.00229 -0.00066 0.00163 -0.00323 D109 3.13842 0.00008 0.00147 -0.00104 0.00043 3.13885 D110 -0.00041 0.00004 0.00128 -0.00149 -0.00022 -0.00062 D111 0.00295 0.00006 0.00534 -0.00640 -0.00107 0.00188 D112 -3.13587 0.00002 0.00514 -0.00686 -0.00172 -3.13759 D113 3.14159 0.00006 0.00045 0.00007 0.00052 -3.14108 D114 0.00102 -0.00006 -0.00118 0.00078 -0.00040 0.00061 D115 -0.00278 0.00010 0.00064 0.00053 0.00117 -0.00161 D116 3.13983 -0.00002 -0.00098 0.00123 0.00025 3.14008 D117 0.00209 -0.00010 -0.00105 0.00034 -0.00070 0.00138 D118 -3.14128 -0.00020 -0.00100 -0.00122 -0.00222 3.13969 D119 -3.14053 0.00003 0.00059 -0.00037 0.00022 -3.14031 D120 -0.00071 -0.00007 0.00064 -0.00193 -0.00129 -0.00201 D121 3.13034 -0.00046 -0.00141 -0.00417 -0.00558 3.12476 D122 0.00177 -0.00005 -0.00044 -0.00027 -0.00071 0.00107 D123 -0.00952 -0.00036 -0.00146 -0.00263 -0.00409 -0.01361 D124 -3.13808 0.00005 -0.00049 0.00127 0.00078 -3.13730 Item Value Threshold Converged? Maximum Force 0.002679 0.000002 NO RMS Force 0.000571 0.000001 NO Maximum Displacement 0.373494 0.000006 NO RMS Displacement 0.095043 0.000004 NO Predicted change in Energy=-3.180900D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.937378 8.017952 6.718818 2 9 0 -1.998742 10.806370 2.876767 3 9 0 2.369272 9.471828 -0.057227 4 8 0 1.125389 8.405382 4.445516 5 7 0 1.137178 11.220410 5.016470 6 7 0 2.230834 10.973471 5.785849 7 7 0 2.654706 12.640685 4.297622 8 7 0 -0.467627 7.349055 6.516213 9 7 0 3.667874 4.121283 12.060883 10 6 0 3.102313 11.853056 5.311532 11 6 0 1.413709 12.205123 4.138073 12 6 0 -0.054169 10.404802 5.138953 13 6 0 -0.026362 9.178794 4.189330 14 6 0 -1.319547 8.326226 4.400695 15 6 0 -1.335916 7.113240 3.470490 16 6 0 -1.442799 7.884871 5.830320 17 6 0 -2.171848 7.313830 8.078165 18 6 0 -0.857341 7.022784 7.798848 19 6 0 2.898464 4.619456 11.334441 20 6 0 0.104670 6.409599 8.715713 21 6 0 -0.207229 6.214311 10.071589 22 6 0 0.702068 5.627455 10.933186 23 6 0 1.958357 5.221622 10.452121 24 6 0 2.284009 5.413579 9.100298 25 6 0 1.364224 6.000931 8.247966 26 6 0 0.073066 9.651026 2.748102 27 6 0 1.185541 9.327296 1.969122 28 6 0 1.280440 9.799349 0.669032 29 6 0 0.302898 10.594541 0.090379 30 6 0 -0.812056 10.922507 0.854165 31 6 0 -0.905527 10.449736 2.153384 32 1 0 4.099248 11.931609 5.723303 33 1 0 0.686103 12.574988 3.428294 34 1 0 0.980460 7.984090 5.312472 35 1 0 -2.179175 8.961125 4.169219 36 1 0 -2.725500 7.140931 8.989757 37 1 0 -1.168665 6.531969 10.461595 38 1 0 0.450939 5.483833 11.978415 39 1 0 3.252990 5.099544 8.727317 40 1 0 1.613919 6.142929 7.202311 41 1 0 1.972671 8.711560 2.385694 42 1 0 0.412966 10.945893 -0.928892 43 1 0 -1.607112 11.542025 0.455793 44 1 0 -0.928309 11.028439 4.942977 45 1 0 -0.099217 10.066688 6.175767 46 1 0 -0.460184 6.484721 3.649506 47 1 0 -2.233009 6.512893 3.635572 48 1 0 -1.325956 7.429204 2.424042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.839180 0.000000 3 F 8.728635 5.428524 0.000000 4 O 4.671625 4.240979 4.791580 0.000000 5 N 5.454881 3.818867 5.506178 2.872370 0.000000 6 N 6.026271 5.136146 6.034537 3.100578 1.359782 7 N 7.648742 5.199819 5.393314 4.505383 2.199276 8 N 2.566737 5.248133 7.467548 2.818034 4.451069 9 N 9.346177 12.694443 13.310269 9.100085 10.316286 10 C 7.291526 5.748425 5.918713 4.067514 2.085440 11 C 6.566932 3.897720 5.097503 3.823046 1.348225 12 C 4.062747 3.010001 5.808941 2.422786 1.448974 13 C 4.027391 2.874387 4.884483 1.410790 2.491220 14 C 2.843608 2.989109 5.898547 2.446628 3.845903 15 C 3.732937 3.798822 5.633484 2.945901 5.037369 16 C 1.743819 4.191384 7.191211 2.963816 4.294700 17 C 1.711621 6.267562 9.563646 5.025873 5.965315 18 C 2.546247 6.312305 8.838934 4.133719 5.416622 19 C 8.179902 11.566883 12.393372 8.058184 9.305454 20 C 3.978497 7.605867 9.564003 4.822821 6.155840 21 C 4.684859 8.721352 10.947268 6.182990 7.240351 22 C 6.059781 9.950951 11.762141 7.070075 8.153404 23 C 6.762043 10.209506 11.343698 6.849049 8.136712 24 C 6.302149 9.282052 10.016832 5.653343 7.191117 25 C 4.991036 7.953085 9.057234 4.505226 6.143051 26 C 5.243691 2.375660 3.629675 2.353768 2.956483 27 C 6.424364 3.626449 2.351212 2.643117 3.587833 28 C 7.587046 4.079365 1.349177 4.028525 4.576041 29 C 7.815011 3.620273 2.356306 4.943291 5.035287 30 C 6.880958 2.347899 3.613303 4.794519 4.605762 31 C 5.557444 1.358525 4.070309 3.682101 3.600534 32 H 8.113067 6.823079 6.515970 4.786528 3.127184 33 H 6.687581 3.261991 4.960999 4.314316 2.135569 34 H 4.162741 4.772165 5.742458 0.974733 3.253605 35 H 2.822216 2.260070 6.229931 3.362341 4.101268 36 H 2.443608 7.164653 10.641320 6.089197 6.881092 37 H 4.398280 8.745807 11.480652 6.705637 7.546374 38 H 6.750245 10.824524 12.823447 8.107707 9.046983 39 H 7.132448 9.714807 9.852210 5.812837 7.464050 40 H 4.946087 7.315006 8.022033 3.599621 5.548512 41 H 6.585259 4.516802 2.589046 2.248221 3.730062 42 H 8.847887 4.507643 2.599962 5.987152 5.995596 43 H 7.308500 2.560406 4.512265 5.763937 5.332386 44 H 4.031502 2.337598 6.188628 3.368319 2.075690 45 H 3.542228 3.877979 6.730342 2.693208 2.050296 46 H 4.231780 4.651982 5.537915 2.614691 5.181399 47 H 3.502534 4.366303 6.600988 3.939081 5.951953 48 H 4.624760 3.473161 4.897318 3.323909 5.211617 6 7 8 9 10 6 N 0.000000 7 N 2.274662 0.000000 8 N 4.577283 6.532416 0.000000 9 N 9.401787 11.570433 7.633102 0.000000 10 C 1.325942 1.359678 5.872117 10.278809 0.000000 11 C 2.213555 1.324856 5.725065 11.541258 2.086227 12 C 2.441946 3.611788 3.377185 10.062272 3.477155 13 C 3.296160 4.380015 2.992833 10.059182 4.266101 14 C 4.640233 5.866844 2.481138 10.061530 5.728961 15 C 5.743168 6.867449 3.175841 10.381935 6.749309 16 C 4.799688 6.461925 1.307099 8.894014 6.055879 17 C 6.166952 8.121792 2.311991 7.756079 7.488365 18 C 5.403418 7.493589 1.379667 6.860118 6.722881 19 C 8.462040 10.673161 6.480479 1.169566 9.414986 20 C 5.825256 8.052865 2.459248 5.396570 7.085586 21 C 6.852833 9.100969 3.741143 4.832647 8.087438 22 C 7.577077 9.850325 4.882801 3.512301 8.724809 23 C 7.411619 9.664639 5.089473 2.592549 8.468188 24 C 6.473083 8.685285 4.242059 3.514281 7.516065 25 C 5.615976 7.833064 2.858686 4.835102 6.774287 26 C 3.953825 4.243104 4.448604 11.411774 4.538330 27 C 4.286016 4.308004 5.227087 11.623604 4.607079 28 C 5.335132 4.809206 6.576412 12.950464 5.393490 29 C 6.024858 5.236277 7.240044 14.018527 6.056486 30 C 5.795109 5.179572 6.704250 13.853408 6.004692 31 C 4.827615 4.698220 5.370312 12.614430 5.292068 32 H 2.100693 2.149897 6.518041 10.067382 1.081483 33 H 3.241777 2.153008 6.178730 12.444985 3.147354 34 H 3.274740 5.051425 1.987264 8.227060 4.412614 35 H 5.109913 6.076352 3.322130 10.949448 6.128806 36 H 7.036948 9.011661 3.355551 7.708782 8.348465 37 H 7.290139 9.483097 4.089636 5.635711 8.548589 38 H 8.464752 10.727148 5.844525 3.494569 9.593963 39 H 6.648312 8.766353 4.877732 3.498826 7.569691 40 H 5.071596 7.193142 2.501660 5.649027 6.196444 41 H 4.091937 4.422518 4.987250 10.842215 4.439100 42 H 6.956519 5.934152 8.315183 15.030102 6.855539 43 H 6.592616 5.842071 7.457084 14.750287 6.771530 44 H 3.270113 3.981685 4.028047 10.931527 4.130586 45 H 2.530500 4.211529 2.763541 9.174606 3.766671 46 H 5.652824 6.929537 2.994184 9.663227 6.653776 47 H 6.666809 7.866250 3.480493 10.560591 7.732518 48 H 6.042709 6.820227 4.181987 11.346778 6.893303 11 12 13 14 15 11 C 0.000000 12 C 2.529344 0.000000 13 C 3.351879 1.551016 0.000000 14 C 4.752420 2.542967 1.563290 0.000000 15 C 5.825236 3.906536 2.549152 1.528687 0.000000 16 C 5.448661 2.959110 2.524555 1.501270 2.485082 17 C 7.232239 4.762104 4.817078 3.908343 4.687183 18 C 6.739108 4.377005 4.285736 3.668793 4.355674 19 C 10.560993 8.976210 8.966315 8.922365 9.273115 20 C 7.500431 5.364707 5.307896 4.931657 5.484776 21 C 8.586261 6.474144 6.589526 6.152762 6.756961 22 C 9.483972 7.547720 7.656516 7.351445 7.877358 23 C 9.430436 7.690602 7.669477 7.550031 7.948184 24 C 8.456132 6.787609 6.605473 6.599652 6.905610 25 C 7.442155 5.574215 5.339015 5.235563 5.599309 26 C 3.201992 2.510087 1.519877 2.534863 2.991226 27 C 3.610857 3.570116 2.533788 3.631825 3.676125 28 C 4.223713 4.704035 3.805957 4.780724 4.680669 29 C 4.495742 5.064741 4.349040 5.133849 5.121554 30 C 4.169314 4.381988 3.844628 4.424488 4.650817 31 C 3.521253 3.104908 2.556032 3.119473 3.612784 32 H 3.130477 4.463572 5.191504 6.641642 7.604792 33 H 1.081663 2.860781 3.552592 4.797934 5.824176 34 H 4.402731 2.638259 1.924177 2.497684 3.084943 35 H 4.840796 2.745949 2.163883 1.093453 2.148020 36 H 8.143582 5.711178 5.872166 4.943796 5.691574 37 H 8.879204 6.676185 6.903032 6.322708 7.017221 38 H 10.371771 8.440930 8.634258 8.284664 8.844920 39 H 8.656406 7.208288 6.927320 7.073841 7.262731 40 H 6.795574 5.020311 4.580945 4.606632 4.854845 41 H 3.948196 3.815178 2.732681 3.879099 3.831209 42 H 5.316133 6.109807 5.432480 6.186174 6.091172 43 H 4.808767 5.063289 4.692859 5.097676 5.364334 44 H 2.741806 1.091536 2.191501 2.783719 4.202755 45 H 3.318741 1.091481 2.177061 2.769349 4.191754 46 H 6.039302 4.213114 2.781662 2.166548 1.092699 47 H 6.778830 4.706851 3.504706 2.169793 1.091991 48 H 5.766547 4.224022 2.804684 2.170679 1.093154 16 17 18 19 20 16 C 0.000000 17 C 2.431133 0.000000 18 C 2.227343 1.375011 0.000000 19 C 7.733360 6.600838 5.690560 0.000000 20 C 3.591181 2.531134 1.463593 4.227012 0.000000 21 C 4.722899 3.007061 2.498325 3.712639 1.404926 22 C 5.977929 4.387984 3.768657 2.449739 2.426071 23 C 6.326279 5.203037 4.267575 1.422988 2.804025 24 C 5.539778 4.950796 3.761834 2.449404 2.426825 25 C 4.156155 3.775757 2.486210 3.713313 1.404376 26 C 3.862281 6.237924 5.769172 10.345279 6.791188 27 C 4.888518 7.255792 6.593167 10.621068 7.429518 28 C 6.141673 8.543497 7.944413 11.966631 8.810330 29 C 6.583061 8.982881 8.574620 12.994905 9.589026 30 C 5.864058 8.188879 7.964829 12.780164 9.111018 31 C 4.515202 6.822060 6.604361 11.521906 7.772218 32 H 6.863077 8.136086 7.278202 9.294856 7.443370 33 H 5.683234 7.580829 7.232630 11.432069 8.142904 34 H 2.479959 4.246805 3.237852 7.159862 3.850725 35 H 2.111831 4.241874 4.321877 9.796577 5.691823 36 H 3.490102 1.080474 2.218612 6.594267 2.935951 37 H 4.832619 2.701560 2.725444 4.578329 2.164361 38 H 6.866608 5.043794 4.642063 2.674365 3.409130 39 H 6.180701 5.895195 4.632032 2.674560 3.410029 40 H 3.776274 4.058345 2.690191 4.587541 2.153911 41 H 4.920803 7.178783 6.337442 9.883446 6.989821 42 H 7.648572 10.049886 9.652870 14.021086 10.662617 43 H 6.502869 8.734821 8.654834 13.658959 9.874121 44 H 3.306675 5.017381 4.919991 9.827008 6.052625 45 H 2.585512 3.936133 3.531926 8.079007 4.457263 46 H 2.771624 4.819775 4.202890 8.591738 5.098152 47 H 2.706228 4.514628 4.414217 9.444030 5.593143 48 H 3.438606 5.718212 5.410482 10.253566 6.532336 21 22 23 24 25 21 C 0.000000 22 C 1.383319 0.000000 23 C 2.412467 1.405129 0.000000 24 C 2.791208 2.430588 1.403681 0.000000 25 C 2.416732 2.790760 2.412180 1.384723 0.000000 26 C 8.094630 9.142230 9.084374 7.949505 6.725979 27 C 8.790931 9.709636 9.455954 8.208379 7.107779 28 C 10.172204 11.094687 10.822383 9.556588 8.477927 29 C 10.911975 11.933053 11.788745 10.580445 9.421990 30 C 10.367923 11.485504 11.502001 10.389062 9.144747 31 C 9.006909 10.145131 10.217829 9.153996 7.879566 32 H 8.375012 8.855850 8.483458 7.562004 7.001944 33 H 9.240650 10.227017 10.248159 9.274196 8.179689 34 H 5.214587 6.101120 5.916376 4.759663 3.563330 35 H 6.802318 8.072557 8.401066 7.537947 6.160731 36 H 2.893212 4.220871 5.268849 5.300108 4.309953 37 H 1.085067 2.130771 3.390481 3.876194 3.405536 38 H 2.145407 1.084526 2.161166 3.413010 3.875271 39 H 3.875936 3.413466 2.160075 1.084738 2.147024 40 H 3.399181 3.875128 3.395395 2.140871 1.084392 41 H 8.370257 9.175280 8.789034 7.487291 6.487215 42 H 11.990959 13.003010 12.832886 11.605686 10.467677 43 H 11.081865 12.251131 12.352596 11.288319 10.012518 44 H 7.070958 8.228692 8.508974 7.689536 6.438517 45 H 5.479955 6.556058 6.781997 5.990332 4.792291 46 H 6.432749 7.425479 7.329415 6.195892 4.970749 47 H 6.753906 7.915419 8.105570 7.174620 5.871658 48 H 7.823841 8.931109 8.950428 7.852833 6.572299 26 27 28 29 30 26 C 0.000000 27 C 1.396142 0.000000 28 C 2.408792 1.386388 0.000000 29 C 2.829582 2.432004 1.386636 0.000000 30 C 2.446855 2.788946 2.382079 1.390703 0.000000 31 C 1.396163 2.380418 2.721168 2.395255 1.385719 32 H 5.501183 5.419041 6.167485 6.923140 6.989113 33 H 3.063989 3.595291 3.958653 3.900089 3.406070 34 H 3.190303 3.608913 4.994666 5.877398 5.632398 35 H 2.751023 4.036809 4.992280 5.046352 4.087250 36 H 7.286344 8.328610 9.609849 10.014866 9.173300 37 H 8.412395 9.245444 10.609815 11.235306 10.569139 38 H 10.134445 10.746990 12.133173 12.940891 12.446817 39 H 8.159590 8.235377 9.534940 10.653391 10.602736 40 H 5.875453 6.140844 7.494287 8.492067 8.308349 41 H 2.149985 1.082699 2.146950 3.406205 3.871508 42 H 3.913118 3.408109 2.149520 1.083732 2.163451 43 H 3.413730 3.872221 3.379400 2.163190 1.083797 44 H 2.778038 4.025675 4.965464 5.025121 4.091835 45 H 3.457071 4.460175 5.683225 6.121460 5.436911 46 H 3.335022 3.689490 4.785369 5.490019 5.256585 47 H 3.994179 4.731216 5.652032 5.971521 5.403704 48 H 2.645519 3.180774 3.935854 4.256584 3.864165 31 32 33 34 35 31 C 0.000000 32 H 6.323610 0.000000 33 H 2.945399 4.162999 0.000000 34 H 4.429017 5.047626 4.971229 0.000000 35 H 2.811002 7.117412 4.671059 3.499274 0.000000 36 H 7.810025 8.955306 8.491047 5.288429 5.181618 37 H 9.189369 8.908334 9.456509 5.765489 6.820258 38 H 11.091953 9.695895 11.110551 7.139081 8.943859 39 H 9.441102 7.511149 9.515819 5.014595 8.074434 40 H 7.098440 6.470946 7.515013 2.713417 5.615108 41 H 3.370348 5.102027 4.203373 3.174858 4.525602 42 H 3.388955 7.668899 4.659787 6.931735 6.053861 43 H 2.137085 7.775666 3.893791 6.552996 4.558270 44 H 2.849078 5.167296 2.700445 3.612200 2.537155 45 H 4.120245 4.616250 3.802223 2.499639 3.094306 46 H 4.261227 7.399840 6.201150 2.662521 3.059021 47 H 4.411102 8.591774 6.731506 3.911878 2.506296 48 H 3.061638 7.783933 5.615692 3.737710 2.473946 36 37 38 39 40 36 H 0.000000 37 H 2.227303 0.000000 38 H 4.665600 2.454068 0.000000 39 H 6.322853 4.960905 4.309153 0.000000 40 H 4.798075 4.303145 4.959648 2.469990 0.000000 41 H 8.255504 8.935255 10.234950 7.409593 5.470500 42 H 11.077332 12.317770 14.015495 11.639927 9.519832 43 H 9.666900 11.198614 13.179836 11.556135 9.221755 44 H 5.892287 7.122581 9.063243 8.182682 5.952791 45 H 4.834869 5.657409 7.414578 6.513081 4.402785 46 H 5.837855 6.848995 8.438166 6.441315 4.128092 47 H 5.413342 6.908529 8.824147 7.617060 5.259025 48 H 6.719407 8.089006 9.910997 8.131748 5.755798 41 42 43 44 45 41 H 0.000000 42 H 4.290851 0.000000 43 H 4.954886 2.520604 0.000000 44 H 4.508138 6.023676 4.567205 0.000000 45 H 4.527002 7.177151 6.096594 1.769782 0.000000 46 H 3.531971 6.451835 6.090285 4.747376 4.398042 47 H 4.907553 6.891081 5.982884 4.878699 4.861596 48 H 3.539329 5.160728 4.568189 4.411083 4.747278 46 47 48 46 H 0.000000 47 H 1.773104 0.000000 48 H 1.772955 1.769230 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): 0.2363538 0.0713438 0.0645474 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3120.6961995721 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-12668.chk" B after Tr= -0.038206 -0.000076 -0.003073 Rot= 0.999999 -0.000256 -0.000571 0.001017 Ang= -0.14 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40605123. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 591. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2266 858. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 591. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2266 858. Error on total polarization charges = 0.00863 SCF Done: E(RM06L) = -1795.28566277 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 -0.000269925 0.000657826 -0.000342605 2 9 -0.000621795 0.000344161 0.000413406 3 9 -0.001312414 0.000400442 0.000687914 4 8 -0.001745120 0.000218506 0.000690440 5 7 -0.000242424 -0.001399668 0.001103308 6 7 -0.000187045 -0.000849627 0.000277550 7 7 -0.001207230 -0.000388311 -0.000295481 8 7 -0.000343988 0.000417983 0.000192363 9 7 -0.000504692 0.000501599 -0.000601333 10 6 -0.001360253 0.000321504 -0.000725094 11 6 0.001918899 0.001363103 0.000181640 12 6 0.001369286 0.000043067 -0.000403157 13 6 0.000505021 -0.000053148 0.000142732 14 6 0.000561346 0.000063745 0.000252260 15 6 0.000065522 -0.000173677 0.000213440 16 6 0.000215353 -0.000277336 -0.000335806 17 6 0.000054328 -0.000137093 -0.000126148 18 6 0.000472478 -0.000136213 -0.000156062 19 6 0.000931911 -0.000993342 0.001221146 20 6 0.000345019 -0.000077387 0.000111429 21 6 0.000616962 -0.000217821 -0.000747321 22 6 0.000404966 0.000081821 -0.000929138 23 6 0.000074648 0.000129870 -0.000051270 24 6 -0.001036261 0.000257203 0.000624681 25 6 -0.000570570 0.000189244 0.000160473 26 6 0.000048274 -0.000037883 -0.000505141 27 6 -0.000115594 -0.000111116 0.000187233 28 6 0.001365305 -0.000325070 -0.000837459 29 6 0.000048175 -0.000119387 -0.000010652 30 6 0.000071912 -0.000112899 0.000184026 31 6 0.000628014 0.000165915 -0.000256259 32 1 -0.000098204 -0.000019163 -0.000047671 33 1 -0.000017060 0.000040253 -0.000392780 34 1 0.000727862 -0.000127513 -0.000399723 35 1 -0.000258496 0.000312746 -0.000097715 36 1 0.000069778 -0.000072679 -0.000027845 37 1 -0.000270651 0.000221301 -0.000008787 38 1 0.000295035 -0.000141741 0.000137149 39 1 0.000073124 -0.000051937 0.000258284 40 1 -0.000248981 0.000181967 -0.000136196 41 1 -0.000060054 0.000199582 0.000123277 42 1 0.000143077 -0.000054077 0.000019395 43 1 -0.000175432 0.000038966 0.000064873 44 1 -0.000418830 0.000302218 -0.000518126 45 1 0.000012291 -0.000355259 0.000573871 46 1 0.000096780 0.000138522 -0.000038213 47 1 -0.000133256 -0.000284283 0.000046449 48 1 0.000082909 -0.000074913 0.000122646 ------------------------------------------------------------------- Cartesian Forces: Max 0.001918899 RMS 0.000522534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002046807 RMS 0.000367848 Search for a local minimum. Step number 4 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.67D-04 DEPred=-3.18D-04 R= 8.39D-01 TightC=F SS= 1.41D+00 RLast= 2.19D-01 DXNew= 4.2426D-01 6.5772D-01 Trust test= 8.39D-01 RLast= 2.19D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00227 0.00385 0.00465 0.00652 0.00777 Eigenvalues --- 0.01084 0.01222 0.01304 0.01454 0.01522 Eigenvalues --- 0.01682 0.01711 0.01772 0.01804 0.01819 Eigenvalues --- 0.01978 0.02049 0.02052 0.02124 0.02132 Eigenvalues --- 0.02155 0.02171 0.02173 0.02175 0.02196 Eigenvalues --- 0.02208 0.02210 0.02218 0.02230 0.02236 Eigenvalues --- 0.02244 0.02254 0.02260 0.02319 0.02333 Eigenvalues --- 0.02434 0.02482 0.02517 0.04222 0.04482 Eigenvalues --- 0.04918 0.05318 0.05398 0.05612 0.05622 Eigenvalues --- 0.05898 0.06667 0.07303 0.09563 0.12536 Eigenvalues --- 0.15702 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16058 0.16282 0.16424 Eigenvalues --- 0.17561 0.18798 0.19455 0.21875 0.22021 Eigenvalues --- 0.22369 0.22801 0.23220 0.23519 0.23726 Eigenvalues --- 0.23756 0.24344 0.24612 0.24929 0.24984 Eigenvalues --- 0.24992 0.24999 0.25000 0.25000 0.25195 Eigenvalues --- 0.26558 0.27301 0.28058 0.29244 0.29554 Eigenvalues --- 0.30090 0.31696 0.33653 0.34229 0.34435 Eigenvalues --- 0.34485 0.34521 0.34592 0.34787 0.35230 Eigenvalues --- 0.35317 0.35398 0.35415 0.35484 0.35504 Eigenvalues --- 0.35533 0.35692 0.35797 0.35930 0.36145 Eigenvalues --- 0.36678 0.39989 0.41444 0.41989 0.42284 Eigenvalues --- 0.42984 0.43026 0.44185 0.45142 0.46078 Eigenvalues --- 0.46464 0.46661 0.46723 0.46934 0.47184 Eigenvalues --- 0.47692 0.48021 0.48475 0.48957 0.50991 Eigenvalues --- 0.52823 0.52932 0.53543 0.56196 0.58792 Eigenvalues --- 0.63002 0.64512 1.22603 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-1.30431414D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.59772 0.18573 0.24925 -0.03270 Iteration 1 RMS(Cart)= 0.02851342 RMS(Int)= 0.00008158 Iteration 2 RMS(Cart)= 0.00021858 RMS(Int)= 0.00000214 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29534 -0.00012 0.00126 -0.00095 0.00031 3.29565 R2 3.23449 0.00051 0.00035 0.00074 0.00109 3.23559 R3 2.56724 0.00081 0.00058 0.00052 0.00111 2.56835 R4 2.54957 -0.00153 -0.00161 -0.00064 -0.00225 2.54732 R5 2.66601 -0.00083 -0.00134 -0.00037 -0.00171 2.66429 R6 1.84198 -0.00041 -0.00091 0.00002 -0.00088 1.84109 R7 2.56962 -0.00084 0.00031 -0.00118 -0.00087 2.56875 R8 2.54778 0.00107 0.00058 0.00102 0.00160 2.54938 R9 2.73816 -0.00151 -0.00151 -0.00112 -0.00263 2.73554 R10 2.50567 0.00003 -0.00003 0.00001 -0.00002 2.50564 R11 2.56942 -0.00029 -0.00018 -0.00024 -0.00043 2.56899 R12 2.50362 -0.00205 -0.00059 -0.00183 -0.00242 2.50120 R13 2.47006 -0.00040 -0.00062 0.00002 -0.00059 2.46947 R14 2.60719 -0.00058 -0.00030 -0.00044 -0.00074 2.60646 R15 2.21016 -0.00092 -0.00020 -0.00030 -0.00050 2.20966 R16 2.04371 -0.00011 0.00010 -0.00033 -0.00022 2.04348 R17 2.04405 0.00028 0.00022 0.00027 0.00049 2.04453 R18 2.93100 -0.00090 -0.00027 -0.00114 -0.00140 2.92959 R19 2.06270 0.00060 0.00015 0.00093 0.00108 2.06378 R20 2.06260 0.00065 0.00043 0.00051 0.00094 2.06354 R21 2.95419 -0.00090 -0.00060 -0.00071 -0.00131 2.95288 R22 2.87215 0.00006 0.00088 -0.00082 0.00006 2.87221 R23 2.88880 0.00010 -0.00004 0.00016 0.00012 2.88892 R24 2.83699 -0.00090 -0.00060 -0.00085 -0.00146 2.83553 R25 2.06633 0.00041 0.00027 0.00042 0.00069 2.06702 R26 2.06490 -0.00001 -0.00005 -0.00008 -0.00013 2.06478 R27 2.06356 0.00027 0.00005 0.00042 0.00047 2.06403 R28 2.06576 -0.00014 0.00004 -0.00018 -0.00014 2.06562 R29 2.59839 0.00019 0.00005 0.00015 0.00021 2.59860 R30 2.04180 -0.00005 0.00007 -0.00014 -0.00007 2.04173 R31 2.76579 0.00006 -0.00013 0.00025 0.00012 2.76591 R32 2.68906 0.00087 0.00030 0.00099 0.00129 2.69035 R33 2.65493 -0.00068 -0.00024 -0.00070 -0.00095 2.65398 R34 2.65389 -0.00098 -0.00018 -0.00109 -0.00126 2.65262 R35 2.61409 0.00029 -0.00014 0.00043 0.00029 2.61439 R36 2.05048 0.00030 0.00023 0.00034 0.00057 2.05105 R37 2.65531 -0.00074 -0.00007 -0.00090 -0.00097 2.65434 R38 2.04946 0.00008 0.00014 0.00004 0.00018 2.04964 R39 2.65257 -0.00056 -0.00014 -0.00062 -0.00076 2.65181 R40 2.61675 0.00036 -0.00012 0.00051 0.00039 2.61714 R41 2.04986 -0.00001 0.00014 -0.00011 0.00003 2.04989 R42 2.04920 0.00010 0.00010 0.00005 0.00015 2.04935 R43 2.63833 -0.00025 0.00010 -0.00044 -0.00034 2.63798 R44 2.63837 0.00002 -0.00001 0.00006 0.00004 2.63841 R45 2.61989 0.00003 0.00029 -0.00015 0.00014 2.62003 R46 2.04600 -0.00011 -0.00009 -0.00003 -0.00012 2.04588 R47 2.62036 -0.00011 0.00024 -0.00023 0.00001 2.62038 R48 2.62805 0.00022 -0.00012 0.00033 0.00021 2.62825 R49 2.04796 -0.00002 0.00006 -0.00006 -0.00000 2.04795 R50 2.61863 -0.00018 -0.00008 -0.00015 -0.00023 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1.00108 0.00010 -0.00107 -0.00134 -0.00241 0.99868 D63 2.33339 -0.00020 0.00275 -0.00657 -0.00382 2.32957 D64 -0.83093 0.00005 0.00943 -0.00535 0.00407 -0.82686 D65 -1.79603 -0.00017 0.00037 -0.00755 -0.00718 -1.80321 D66 1.32284 0.00008 0.00705 -0.00634 0.00072 1.32355 D67 0.27689 0.00003 0.00251 -0.00658 -0.00407 0.27282 D68 -2.88743 0.00028 0.00919 -0.00536 0.00383 -2.88360 D69 -0.00642 -0.00012 -0.00024 -0.00265 -0.00289 -0.00931 D70 -3.13673 -0.00012 -0.00056 -0.00242 -0.00297 -3.13971 D71 3.11724 -0.00001 -0.00056 -0.00006 -0.00061 3.11663 D72 -0.01307 -0.00001 -0.00087 0.00017 -0.00070 -0.01377 D73 3.00517 -0.00000 -0.00297 0.00179 -0.00117 3.00399 D74 -0.13904 0.00001 -0.00301 0.00204 -0.00097 -0.14001 D75 -0.14828 0.00000 -0.00263 0.00154 -0.00109 -0.14937 D76 2.99070 0.00001 -0.00268 0.00179 -0.00089 2.98981 D77 3.13514 -0.00001 -0.00056 0.00018 -0.00039 3.13476 D78 -0.01566 -0.00005 -0.00110 -0.00048 -0.00158 -0.01724 D79 -0.00387 -0.00002 -0.00052 -0.00007 -0.00058 -0.00446 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-0.00000 -0.00037 0.00004 -0.00033 3.13975 D117 0.00138 -0.00005 -0.00009 -0.00109 -0.00117 0.00021 D118 3.13969 -0.00005 0.00050 -0.00183 -0.00133 3.13836 D119 -3.14031 0.00001 0.00000 0.00037 0.00038 -3.13993 D120 -0.00201 0.00001 0.00059 -0.00037 0.00022 -0.00178 D121 3.12476 -0.00006 0.00172 -0.00333 -0.00161 3.12315 D122 0.00107 -0.00004 0.00018 -0.00121 -0.00103 0.00004 D123 -0.01361 -0.00005 0.00114 -0.00261 -0.00147 -0.01508 D124 -3.13730 -0.00004 -0.00040 -0.00048 -0.00088 -3.13818 Item Value Threshold Converged? Maximum Force 0.002047 0.000002 NO RMS Force 0.000368 0.000001 NO Maximum Displacement 0.123617 0.000006 NO RMS Displacement 0.028547 0.000004 NO Predicted change in Energy=-6.545177D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.943494 8.011431 6.702202 2 9 0 -1.990576 10.834805 2.896722 3 9 0 2.345461 9.483213 -0.076540 4 8 0 1.118148 8.385302 4.421794 5 7 0 1.139735 11.185122 5.033270 6 7 0 2.226258 10.920004 5.805886 7 7 0 2.671176 12.601956 4.338034 8 7 0 -0.471518 7.347760 6.505091 9 7 0 3.684490 4.174824 12.066386 10 6 0 3.105306 11.799717 5.346029 11 6 0 1.429191 12.177723 4.166694 12 6 0 -0.056764 10.377341 5.139948 13 6 0 -0.032222 9.162753 4.176869 14 6 0 -1.324152 8.308524 4.384040 15 6 0 -1.330866 7.090145 3.460682 16 6 0 -1.448569 7.873517 5.814700 17 6 0 -2.176342 7.315011 8.065323 18 6 0 -0.860169 7.027907 7.789244 19 6 0 2.907753 4.661573 11.340420 20 6 0 0.104607 6.425058 8.710152 21 6 0 -0.204763 6.237589 10.067192 22 6 0 0.707514 5.659952 10.932114 23 6 0 1.964811 5.255221 10.454259 24 6 0 2.287438 5.440474 9.101196 25 6 0 1.365112 6.018651 8.245011 26 6 0 0.064709 9.651565 2.740977 27 6 0 1.170301 9.325840 1.953400 28 6 0 1.265321 9.813690 0.659085 29 6 0 0.294504 10.627928 0.095782 30 6 0 -0.812504 10.960278 0.869368 31 6 0 -0.905964 10.471688 2.162593 32 1 0 4.100386 11.866194 5.764055 33 1 0 0.709694 12.559197 3.454407 34 1 0 0.982993 7.961328 5.288496 35 1 0 -2.185168 8.940107 4.146993 36 1 0 -2.729536 7.144776 8.977653 37 1 0 -1.167058 6.555532 10.455681 38 1 0 0.458701 5.522224 11.978789 39 1 0 3.257848 5.128008 8.730570 40 1 0 1.612893 6.155748 7.198164 41 1 0 1.952439 8.697186 2.359786 42 1 0 0.405036 10.991218 -0.919242 43 1 0 -1.601657 11.595426 0.483744 44 1 0 -0.926397 11.008634 4.945253 45 1 0 -0.108996 10.027344 6.172997 46 1 0 -0.450531 6.469780 3.645078 47 1 0 -2.223783 6.483508 3.627045 48 1 0 -1.320154 7.400235 2.412566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.833340 0.000000 3 F 8.722989 5.428472 0.000000 4 O 4.673005 4.241471 4.790273 0.000000 5 N 5.434189 3.806100 5.519097 2.865897 0.000000 6 N 5.999126 5.123688 6.056526 3.093272 1.359322 7 N 7.628023 5.189617 5.414897 4.494339 2.199110 8 N 2.567094 5.242837 7.470836 2.818449 4.414492 9 N 9.350090 12.674559 13.320009 9.096924 10.251087 10 C 7.264868 5.735693 5.945402 4.057245 2.083031 11 C 6.550356 3.887295 5.109303 3.813697 1.349072 12 C 4.046156 2.996825 5.812220 2.421650 1.447584 13 C 4.022232 2.875706 4.883397 1.409883 2.489354 14 C 2.843309 3.006382 5.894297 2.443798 3.842793 15 C 3.735878 3.843924 5.635078 2.932377 5.034455 16 C 1.743984 4.192564 7.189750 2.964818 4.275124 17 C 1.712198 6.256029 9.562309 5.027374 5.930217 18 C 2.547395 6.301354 8.841671 4.134728 5.373774 19 C 8.183624 11.549825 12.406102 8.058302 9.244606 20 C 3.979870 7.591550 9.569729 4.822845 6.103210 21 C 4.687251 8.702826 10.951394 6.183307 7.185133 22 C 6.062299 9.931079 11.768206 7.069683 8.093868 23 C 6.765063 10.192801 11.354230 6.848713 8.076608 24 C 6.302987 9.267994 10.028856 5.651199 7.132057 25 C 4.991544 7.941043 9.067110 4.503222 6.087569 26 C 5.237426 2.376659 3.628853 2.353360 2.960082 27 C 6.418887 3.627392 2.350835 2.642026 3.597702 28 C 7.581657 4.080510 1.347985 4.027398 4.585858 29 C 7.808679 3.620725 2.355099 4.941876 5.040205 30 C 6.874502 2.348140 3.612369 4.793501 4.604332 31 C 5.550896 1.359111 4.069713 3.681579 3.596478 32 H 8.084278 6.810666 6.547588 4.776193 3.124638 33 H 6.676536 3.252076 4.960343 4.303960 2.136779 34 H 4.173532 4.776983 5.740738 0.974265 3.237678 35 H 2.822514 2.278361 6.217701 3.360836 4.108596 36 H 2.444289 7.151231 10.639657 6.090930 6.844984 37 H 4.400451 8.725149 11.482021 6.706565 7.493794 38 H 6.753773 10.803074 12.828884 8.108037 8.987350 39 H 7.133375 9.702951 9.867393 5.809805 7.405746 40 H 4.944714 7.306228 8.033057 3.594984 5.495931 41 H 6.580045 4.517198 2.589978 2.246150 3.741368 42 H 8.841843 4.508326 2.597975 5.985481 6.000814 43 H 7.301696 2.559739 4.511663 5.762853 5.327454 44 H 4.017310 2.314988 6.184688 3.366904 2.075523 45 H 3.518287 3.863459 6.736257 2.696090 2.049087 46 H 4.235275 4.688840 5.545160 2.594854 5.166283 47 H 3.508436 4.418319 6.602482 3.926442 5.949445 48 H 4.627069 3.532725 4.896038 3.309482 5.219628 6 7 8 9 10 6 N 0.000000 7 N 2.276292 0.000000 8 N 4.530763 6.494554 0.000000 9 N 9.317604 11.479146 7.633344 0.000000 10 C 1.325929 1.359452 5.827265 10.180257 0.000000 11 C 2.214525 1.323577 5.692920 11.468997 2.084006 12 C 2.439292 3.610213 3.348730 10.022163 3.473372 13 C 3.292774 4.377494 2.984593 10.046784 4.261994 14 C 4.631078 5.865008 2.479699 10.059444 5.721359 15 C 5.728956 6.867762 3.173841 10.378393 6.739008 16 C 4.773418 6.442902 1.306785 8.894504 6.030960 17 C 6.122411 8.083496 2.311238 7.760066 7.443316 18 C 5.348659 7.446561 1.379277 6.862066 6.668168 19 C 8.382331 10.589574 6.481936 1.169304 9.323350 20 C 5.756797 7.991043 2.458780 5.398465 7.014876 21 C 6.781859 9.033242 3.740616 4.835086 8.011443 22 C 7.500197 9.773909 4.882351 3.514906 8.640051 23 C 7.332496 9.585493 5.090221 2.592973 8.380046 24 C 6.394377 8.609402 4.241385 3.513684 7.430354 25 C 5.542036 7.765962 2.857808 4.835506 6.697245 26 C 3.959154 4.248419 4.445628 11.404418 4.543796 27 C 4.300936 4.321115 5.227453 11.624397 4.623228 28 C 5.351344 4.825507 6.578237 12.952826 5.412697 29 C 6.035086 5.248053 7.240547 14.015345 6.069497 30 C 5.796974 5.182931 6.702830 13.843358 6.007860 31 C 4.825493 4.697501 5.367024 12.601899 5.290388 32 H 2.099852 2.148843 6.470524 9.952362 1.081364 33 H 3.242895 2.151751 6.153130 12.381974 3.145473 34 H 3.250717 5.028794 1.993030 8.220431 4.386428 35 H 5.112005 6.085204 3.321564 10.948862 6.132224 36 H 6.990876 8.970762 3.354610 7.713664 8.300756 37 H 7.223836 9.418965 4.088835 5.639119 8.477212 38 H 8.388386 10.648887 5.844593 3.496981 9.508151 39 H 6.570021 8.688985 4.877318 3.495461 7.482653 40 H 5.001279 7.131193 2.499203 5.649350 6.124711 41 H 4.109927 4.435908 4.987993 10.847573 4.457852 42 H 6.967730 5.947168 8.316480 15.028125 6.870134 43 H 6.590472 5.841725 7.454964 14.736563 6.770454 44 H 3.269217 3.981196 4.005247 10.893658 4.128083 45 H 2.526861 4.210116 2.724312 9.130967 3.762569 46 H 5.624837 6.915839 2.991816 9.658346 6.629136 47 H 6.650767 7.867753 3.478579 10.557471 7.721151 48 H 6.039903 6.833451 4.179915 11.342221 6.895313 11 12 13 14 15 11 C 0.000000 12 C 2.529162 0.000000 13 C 3.350504 1.550273 0.000000 14 C 4.753824 2.541196 1.562597 0.000000 15 C 5.830937 3.904988 2.548550 1.528752 0.000000 16 C 5.433564 2.943051 2.520051 1.500499 2.483732 17 C 7.200358 4.735852 4.809519 3.907063 4.687016 18 C 6.699600 4.345450 4.276952 3.667516 4.354524 19 C 10.494808 8.938916 8.956592 8.921911 9.271145 20 C 7.449208 5.328503 5.297580 4.929913 5.482688 21 C 8.530585 6.437173 6.578926 6.151425 6.755808 22 C 9.421946 7.509133 7.645271 7.349822 7.875452 23 C 9.367037 7.652763 7.659149 7.549006 7.945977 24 C 8.395023 6.749773 6.594329 6.597034 6.901372 25 C 7.387214 5.537267 5.328010 5.232853 5.595194 26 C 3.205613 2.509297 1.519908 2.536208 3.004410 27 C 3.619244 3.572875 2.533076 3.628394 3.677781 28 C 4.233063 4.705714 3.805541 4.779769 4.691144 29 C 4.501300 5.062587 4.348420 5.137007 5.145900 30 C 4.168900 4.375936 3.844412 4.432438 4.686314 31 C 3.518512 3.097529 2.556177 3.128736 3.646973 32 H 3.127921 4.459606 5.187118 6.632275 7.590433 33 H 1.081920 2.861643 3.550806 4.803017 5.837333 34 H 4.385832 2.634442 1.926084 2.502300 3.074705 35 H 4.852437 2.753490 2.164634 1.093817 2.150166 36 H 8.109926 5.685171 5.864747 4.942741 5.691769 37 H 8.826149 6.640482 6.892673 6.321589 7.017311 38 H 10.308557 8.402834 8.623480 8.283854 8.844155 39 H 8.594849 7.171801 6.916641 7.071261 7.257961 40 H 6.744460 4.984562 4.569104 4.602170 4.848463 41 H 3.956367 3.819571 2.730828 3.871009 3.817676 42 H 5.321976 6.107691 5.431834 6.189647 6.116817 43 H 4.805126 5.054766 4.692568 5.108135 5.406759 44 H 2.742575 1.092107 2.190260 2.786353 4.209763 45 H 3.318946 1.091979 2.176681 2.762484 4.180522 46 H 6.032086 4.202229 2.776669 2.165701 1.092632 47 H 6.786717 4.706037 3.504797 2.170958 1.092238 48 H 5.784484 4.230595 2.806779 2.170649 1.093077 16 17 18 19 20 16 C 0.000000 17 C 2.430409 0.000000 18 C 2.227127 1.375121 0.000000 19 C 7.734838 6.604166 5.692770 0.000000 20 C 3.590826 2.531906 1.463657 4.229163 0.000000 21 C 4.723030 3.009226 2.498642 3.713851 1.404426 22 C 5.978001 4.390254 3.769160 2.450414 2.426108 23 C 6.327096 5.205659 4.269102 1.423671 2.805492 24 C 5.538818 4.950985 3.761461 2.450633 2.426329 25 C 4.154966 3.775544 2.485598 3.715234 1.403708 26 C 3.859954 6.231409 5.764025 10.340858 6.785499 27 C 4.886447 7.252521 6.592449 10.624984 7.429936 28 C 6.140834 8.540539 7.944650 11.972168 8.811911 29 C 6.582636 8.977421 8.572209 12.994935 9.586842 30 C 5.864212 8.181064 7.959303 12.773290 9.104242 31 C 4.514731 6.813274 6.597039 11.512358 7.763182 32 H 6.836295 8.087423 7.219245 9.188295 7.365575 33 H 5.673154 7.555875 7.200725 11.375110 8.100411 34 H 2.489397 4.255571 3.243803 7.156736 3.852197 35 H 2.112211 4.241972 4.321819 9.797402 5.691306 36 H 3.489443 1.080439 2.218221 6.597575 2.936310 37 H 4.832705 2.703566 2.725290 4.579731 2.163568 38 H 6.867478 5.047053 4.643144 2.673218 3.409469 39 H 6.179845 5.895418 4.631822 2.674219 3.409646 40 H 3.773229 4.056372 2.688136 4.589935 2.152571 41 H 4.917491 7.177074 6.338476 9.891946 6.993154 42 H 7.648652 10.044920 9.651233 14.022386 10.661393 43 H 6.503471 8.725398 8.647680 13.648462 9.864981 44 H 3.295081 4.994002 4.892735 9.792041 6.020516 45 H 2.561602 3.900201 3.489002 8.037072 4.411264 46 H 2.770166 4.819896 4.201597 8.588712 5.095601 47 H 2.705350 4.515746 4.413583 9.441836 5.591314 48 H 3.437296 5.717865 5.409148 10.250954 6.529970 21 22 23 24 25 21 C 0.000000 22 C 1.383475 0.000000 23 C 2.412865 1.404617 0.000000 24 C 2.789194 2.428290 1.403277 0.000000 25 C 2.415117 2.789557 2.413139 1.384929 0.000000 26 C 8.087106 9.134599 9.079259 7.945200 6.721867 27 C 8.789865 9.709285 9.458635 8.211885 7.110542 28 C 10.171634 11.095036 10.826558 9.562373 8.482838 29 C 10.906574 11.928011 11.787872 10.582010 9.423458 30 C 10.357274 11.474440 11.494837 10.384646 9.141214 31 C 8.994552 10.132158 10.208065 9.146318 7.872936 32 H 8.290506 8.760014 8.382341 7.464125 6.915968 33 H 9.193905 10.174266 10.194180 9.222349 8.133768 34 H 5.217085 6.101037 5.913720 4.753205 3.558228 35 H 6.802527 8.072477 8.401327 7.536296 6.158988 36 H 2.895611 4.223497 5.271401 5.299994 4.309416 37 H 1.085369 2.131449 3.391079 3.874472 3.403997 38 H 2.146190 1.084622 2.159595 3.410499 3.874161 39 H 3.873939 3.410860 2.158525 1.084755 2.147431 40 H 3.397336 3.874005 3.396608 2.141999 1.084472 41 H 8.373008 9.179295 8.795895 7.494332 6.492717 42 H 11.986266 12.998789 12.833201 11.608762 10.470515 43 H 11.067982 12.236444 12.342166 11.281355 10.006968 44 H 7.036895 8.192715 8.474078 7.655391 6.406196 45 H 5.434719 6.510760 6.738177 5.946143 4.747194 46 H 6.431008 7.422788 7.326252 6.190732 4.965829 47 H 6.753697 7.914214 8.103324 7.169753 5.867015 48 H 7.822349 8.928758 8.947676 7.848131 6.567864 26 27 28 29 30 26 C 0.000000 27 C 1.395961 0.000000 28 C 2.408740 1.386462 0.000000 29 C 2.828983 2.431707 1.386643 0.000000 30 C 2.446457 2.788912 2.382486 1.390812 0.000000 31 C 1.396186 2.380673 2.721759 2.395254 1.385600 32 H 5.507292 5.436900 6.189595 6.938830 6.993935 33 H 3.062566 3.594409 3.957316 3.896479 3.399420 34 H 3.192178 3.608302 4.994237 5.877844 5.634377 35 H 2.746817 4.027384 4.983425 5.040816 4.087558 36 H 7.279281 8.325017 9.606277 10.008236 9.163916 37 H 8.403531 9.242654 10.606854 11.227114 10.555800 38 H 10.126394 10.746269 12.132725 12.934489 12.434132 39 H 8.156833 8.240733 9.543304 10.657865 10.601021 40 H 5.872319 6.144341 7.500727 8.496021 8.307811 41 H 2.149341 1.082633 2.147346 3.406203 3.871413 42 H 3.912504 3.407518 2.148901 1.083730 2.163905 43 H 3.413279 3.872294 3.380073 2.163792 1.083920 44 H 2.771779 4.022328 4.960116 5.015267 4.077762 45 H 3.456899 4.464719 5.686618 6.120135 5.430817 46 H 3.347631 3.694044 4.800213 5.517497 5.291519 47 H 4.007355 4.732837 5.663280 5.998983 5.444076 48 H 2.663492 3.181377 3.947676 4.288660 3.913193 31 32 33 34 35 31 C 0.000000 32 H 6.322872 0.000000 33 H 2.938848 4.160711 0.000000 34 H 4.431854 5.019190 4.957718 0.000000 35 H 2.814240 7.119344 4.685906 3.506890 0.000000 36 H 7.799923 8.903192 8.464662 5.297122 5.182164 37 H 9.174953 8.829521 9.411909 5.770510 6.820725 38 H 11.077780 9.598475 11.056540 7.140317 8.944774 39 H 9.435601 7.410346 9.463274 5.005052 8.072651 40 H 7.094290 6.391672 7.472325 2.702540 5.611378 41 H 3.370194 5.123020 4.202111 3.171539 4.513636 42 H 3.389150 7.686849 4.656198 6.931830 6.048384 43 H 2.136659 7.776136 3.885362 6.555359 4.561864 44 H 2.834065 5.164726 2.702529 3.612431 2.549613 45 H 4.112899 4.611669 3.804112 2.498641 3.097946 46 H 4.291905 7.370359 6.201893 2.642069 3.059967 47 H 4.448241 8.575268 6.749006 3.902279 2.511318 48 H 3.109319 7.782000 5.640976 3.726967 2.475418 36 37 38 39 40 36 H 0.000000 37 H 2.230047 0.000000 38 H 4.669512 2.455743 0.000000 39 H 6.322750 4.959197 4.305991 0.000000 40 H 4.795982 4.301090 4.958618 2.471921 0.000000 41 H 8.253910 8.936525 10.238987 7.418222 5.475774 42 H 11.071097 12.309982 14.009710 11.646228 9.525385 43 H 9.655407 11.181634 13.163013 11.552161 9.219917 44 H 5.868642 7.088925 9.027171 8.149742 5.922340 45 H 4.800263 5.613765 7.370590 6.471500 4.359487 46 H 5.838307 6.848728 8.436545 6.435422 4.120771 47 H 5.414986 6.910292 8.824478 7.611283 5.251704 48 H 6.719522 8.088799 9.909787 8.126395 5.749214 41 42 43 44 45 41 H 0.000000 42 H 4.290577 0.000000 43 H 4.954889 2.521955 0.000000 44 H 4.507230 6.013760 4.550314 0.000000 45 H 4.534249 7.175872 6.087243 1.771562 0.000000 46 H 3.519600 6.481390 6.131181 4.745324 4.377589 47 H 4.893582 6.920900 6.033166 4.888522 4.849018 48 H 3.520616 5.193494 4.625930 4.426069 4.744413 46 47 48 46 H 0.000000 47 H 1.773396 0.000000 48 H 1.772309 1.769715 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): 0.2369348 0.0716580 0.0647216 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 3123.0199578238 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-12668.chk" B after Tr= -0.001728 0.000267 0.002363 Rot= 1.000000 0.000091 -0.000089 -0.000060 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2944. Iteration 1 A*A^-1 deviation from orthogonality is 3.82D-15 for 1102 586. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2681. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2233 199. Error on total polarization charges = 0.00863 SCF Done: E(RM06L) = -1795.28572534 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001335 0.000012926 -0.000178147 2 9 -0.000435240 -0.000103572 0.000141994 3 9 -0.000564912 0.000191641 0.000303639 4 8 -0.000608944 0.000072640 0.000228268 5 7 -0.000507416 -0.000919364 0.000278625 6 7 -0.000057568 0.000185229 -0.000223292 7 7 -0.000481032 -0.000367544 0.000168449 8 7 -0.000174977 -0.000095045 -0.000104645 9 7 -0.000371883 0.000107548 -0.000171376 10 6 0.000222672 0.000141505 -0.000114548 11 6 0.000442745 0.000565275 0.000080134 12 6 0.000503049 0.000229832 -0.000016688 13 6 0.000340047 0.000013971 0.000235035 14 6 0.000373765 0.000004894 0.000033646 15 6 -0.000011126 -0.000025001 0.000048984 16 6 -0.000166256 0.000012580 0.000038455 17 6 0.000089686 0.000100432 0.000115028 18 6 0.000105217 -0.000114951 -0.000083709 19 6 0.000679703 -0.000193033 0.000273181 20 6 0.000091458 -0.000031333 0.000057656 21 6 0.000225168 -0.000090995 -0.000222787 22 6 0.000054412 0.000065041 -0.000413296 23 6 -0.000105418 -0.000033720 0.000088740 24 6 -0.000396563 0.000099207 0.000178160 25 6 -0.000117380 0.000046548 0.000079379 26 6 0.000071614 0.000000672 -0.000142074 27 6 -0.000072939 -0.000135664 -0.000001876 28 6 0.000595306 -0.000178878 -0.000415089 29 6 -0.000002344 -0.000010837 0.000019516 30 6 0.000020397 -0.000055462 0.000056554 31 6 0.000317212 0.000031489 -0.000152946 32 1 0.000042374 0.000015459 0.000014039 33 1 -0.000051825 -0.000026162 -0.000142676 34 1 0.000148952 0.000124084 -0.000141819 35 1 -0.000167810 0.000257942 -0.000160524 36 1 0.000025285 -0.000007345 0.000019690 37 1 -0.000112690 0.000080856 0.000006028 38 1 0.000088665 -0.000053239 0.000064749 39 1 0.000052337 -0.000025219 0.000076095 40 1 -0.000063663 0.000044391 -0.000029222 41 1 -0.000046143 0.000088877 0.000066777 42 1 0.000054826 -0.000026617 0.000000734 43 1 -0.000073476 0.000016069 0.000028630 44 1 -0.000020665 0.000051062 -0.000154227 45 1 0.000023339 -0.000064235 0.000155774 46 1 0.000017652 0.000085673 -0.000007253 47 1 -0.000034180 -0.000083546 0.000013486 48 1 0.000059902 -0.000004079 0.000004750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000919364 RMS 0.000213253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000664423 RMS 0.000127183 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= -6.26D-05 DEPred=-6.55D-05 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 7.47D-02 DXNew= 7.1352D-01 2.2406D-01 Trust test= 9.56D-01 RLast= 7.47D-02 DXMaxT set to 4.24D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00234 0.00384 0.00628 0.00655 0.00783 Eigenvalues --- 0.01070 0.01226 0.01298 0.01507 0.01574 Eigenvalues --- 0.01684 0.01733 0.01784 0.01804 0.01900 Eigenvalues --- 0.02032 0.02049 0.02058 0.02124 0.02133 Eigenvalues --- 0.02155 0.02173 0.02174 0.02176 0.02192 Eigenvalues --- 0.02201 0.02209 0.02217 0.02230 0.02236 Eigenvalues --- 0.02245 0.02254 0.02257 0.02321 0.02429 Eigenvalues --- 0.02468 0.02512 0.02631 0.04246 0.04496 Eigenvalues --- 0.04966 0.05338 0.05372 0.05595 0.05622 Eigenvalues --- 0.05891 0.06789 0.07315 0.09539 0.12551 Eigenvalues --- 0.15629 0.15826 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16013 0.16072 0.16399 Eigenvalues --- 0.17358 0.18831 0.20647 0.21793 0.21989 Eigenvalues --- 0.22383 0.22837 0.23245 0.23510 0.23670 Eigenvalues --- 0.23782 0.23962 0.24577 0.24910 0.24955 Eigenvalues --- 0.24987 0.24996 0.24999 0.25000 0.25209 Eigenvalues --- 0.26548 0.27527 0.28671 0.29526 0.29713 Eigenvalues --- 0.30100 0.32163 0.33366 0.34150 0.34437 Eigenvalues --- 0.34489 0.34506 0.34580 0.34801 0.35224 Eigenvalues --- 0.35391 0.35395 0.35429 0.35483 0.35531 Eigenvalues --- 0.35617 0.35672 0.35794 0.35933 0.36346 Eigenvalues --- 0.37181 0.38551 0.41418 0.41615 0.42274 Eigenvalues --- 0.43036 0.43096 0.44067 0.45097 0.45158 Eigenvalues --- 0.46408 0.46665 0.46694 0.46932 0.47164 Eigenvalues --- 0.47641 0.48005 0.48430 0.48756 0.51115 Eigenvalues --- 0.52224 0.52920 0.53521 0.55415 0.58258 Eigenvalues --- 0.62252 0.63753 1.22148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-4.33213514D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.62948 0.37782 0.04517 -0.09975 0.04727 Iteration 1 RMS(Cart)= 0.01786952 RMS(Int)= 0.00005837 Iteration 2 RMS(Cart)= 0.00010724 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29565 -0.00011 -0.00020 -0.00069 -0.00090 3.29476 R2 3.23559 0.00019 -0.00039 0.00128 0.00090 3.23648 R3 2.56835 0.00040 -0.00041 0.00134 0.00093 2.56927 R4 2.54732 -0.00066 0.00086 -0.00216 -0.00130 2.54603 R5 2.66429 -0.00047 0.00064 -0.00164 -0.00099 2.66330 R6 1.84109 -0.00020 0.00039 -0.00068 -0.00029 1.84081 R7 2.56875 -0.00004 0.00023 -0.00081 -0.00058 2.56817 R8 2.54938 0.00029 -0.00054 0.00143 0.00089 2.55027 R9 2.73554 -0.00055 0.00102 -0.00292 -0.00190 2.73363 R10 2.50564 0.00007 0.00000 0.00015 0.00015 2.50579 R11 2.56899 -0.00019 0.00016 -0.00064 -0.00048 2.56851 R12 2.50120 -0.00041 0.00080 -0.00223 -0.00143 2.49977 R13 2.46947 -0.00014 0.00028 -0.00051 -0.00023 2.46923 R14 2.60646 -0.00014 0.00029 -0.00086 -0.00057 2.60589 R15 2.20966 -0.00040 0.00018 -0.00063 -0.00045 2.20921 R16 2.04348 0.00005 0.00005 -0.00006 -0.00001 2.04347 R17 2.04453 0.00012 -0.00018 0.00065 0.00046 2.04499 R18 2.92959 -0.00013 0.00056 -0.00195 -0.00138 2.92821 R19 2.06378 0.00007 -0.00038 0.00107 0.00069 2.06448 R20 2.06354 0.00017 -0.00036 0.00120 0.00084 2.06438 R21 2.95288 -0.00023 0.00066 -0.00241 -0.00174 2.95114 R22 2.87221 0.00002 -0.00019 0.00007 -0.00012 2.87209 R23 2.88892 -0.00002 -0.00004 0.00009 0.00006 2.88898 R24 2.83553 -0.00016 0.00069 -0.00194 -0.00126 2.83428 R25 2.06702 0.00032 -0.00022 0.00126 0.00104 2.06806 R26 2.06478 -0.00004 0.00004 -0.00014 -0.00009 2.06468 R27 2.06403 0.00008 -0.00016 0.00058 0.00042 2.06445 R28 2.06562 -0.00001 0.00004 -0.00019 -0.00014 2.06547 R29 2.59860 0.00002 -0.00011 0.00032 0.00021 2.59881 R30 2.04173 0.00001 0.00001 -0.00006 -0.00005 2.04168 R31 2.76591 -0.00001 -0.00002 0.00009 0.00007 2.76598 R32 2.69035 0.00030 -0.00045 0.00164 0.00118 2.69153 R33 2.65398 -0.00025 0.00033 -0.00119 -0.00086 2.65312 R34 2.65262 -0.00028 0.00044 -0.00160 -0.00116 2.65147 R35 2.61439 0.00002 -0.00008 0.00036 0.00028 2.61466 R36 2.05105 0.00013 -0.00021 0.00071 0.00050 2.05155 R37 2.65434 -0.00020 0.00032 -0.00121 -0.00089 2.65345 R38 2.04964 0.00005 -0.00007 0.00022 0.00015 2.04979 R39 2.65181 -0.00020 0.00026 -0.00098 -0.00072 2.65109 R40 2.61714 0.00005 -0.00012 0.00048 0.00036 2.61750 R41 2.04989 0.00003 -0.00002 0.00003 0.00001 2.04990 R42 2.04935 0.00002 -0.00006 0.00016 0.00010 2.04945 R43 2.63798 -0.00006 0.00008 -0.00039 -0.00031 2.63767 R44 2.63841 -0.00003 -0.00004 0.00001 -0.00003 2.63838 R45 2.62003 0.00007 -0.00007 0.00012 0.00005 2.62008 R46 2.04588 -0.00006 0.00006 -0.00027 -0.00021 2.04567 R47 2.62038 -0.00001 -0.00001 -0.00017 -0.00018 2.62019 R48 2.62825 0.00007 -0.00005 0.00037 0.00032 2.62857 R49 2.04795 -0.00000 -0.00000 -0.00005 -0.00005 2.04790 R50 2.61840 -0.00008 0.00008 -0.00033 -0.00025 2.61816 R51 2.04831 0.00005 -0.00008 0.00030 0.00021 2.04853 A1 1.55971 -0.00008 0.00044 -0.00115 -0.00071 1.55900 A2 1.85596 0.00016 -0.00163 0.00436 0.00274 1.85870 A3 1.91463 -0.00019 -0.00016 0.00042 0.00026 1.91490 A4 2.10592 0.00031 0.00049 0.00086 0.00135 2.10727 A5 2.25913 -0.00012 -0.00027 -0.00111 -0.00139 2.25775 A6 1.77562 0.00013 0.00057 -0.00165 -0.00108 1.77453 A7 1.77879 0.00023 0.00020 -0.00070 -0.00050 1.77829 A8 1.95465 0.00009 -0.00004 0.00039 0.00035 1.95500 A9 2.02302 -0.00016 -0.00058 0.00172 0.00114 2.02416 A10 2.11389 0.00009 0.00026 -0.00083 -0.00057 2.11332 A11 2.14625 0.00007 0.00031 -0.00088 -0.00057 2.14568 A12 1.93265 0.00000 -0.00003 0.00021 0.00018 1.93283 A13 2.14079 -0.00000 -0.00009 0.00048 0.00039 2.14118 A14 2.20960 0.00000 0.00010 -0.00062 -0.00053 2.20908 A15 1.95878 0.00003 0.00031 0.00021 0.00052 1.95930 A16 1.89913 -0.00004 -0.00035 -0.00095 -0.00130 1.89783 A17 1.86305 0.00002 0.00001 0.00057 0.00057 1.86362 A18 1.93343 -0.00002 0.00063 -0.00119 -0.00056 1.93287 A19 1.91490 -0.00003 -0.00015 -0.00054 -0.00069 1.91421 A20 1.89214 0.00006 -0.00050 0.00205 0.00155 1.89369 A21 1.91455 -0.00020 -0.00003 -0.00111 -0.00114 1.91341 A22 1.92849 0.00013 0.00121 -0.00147 -0.00026 1.92823 A23 1.86442 0.00010 -0.00051 0.00165 0.00114 1.86556 A24 1.91012 0.00009 0.00030 -0.00086 -0.00056 1.90955 A25 1.91339 0.00025 0.00022 0.00188 0.00210 1.91549 A26 1.93242 -0.00036 -0.00120 -0.00002 -0.00122 1.93120 A27 1.93825 0.00003 0.00011 0.00000 0.00011 1.93836 A28 1.93205 0.00006 0.00211 -0.00418 -0.00208 1.92997 A29 1.88224 -0.00011 -0.00088 0.00052 -0.00036 1.88188 A30 1.92247 -0.00014 0.00037 -0.00200 -0.00164 1.92083 A31 1.90269 0.00007 -0.00107 0.00297 0.00190 1.90459 A32 1.88468 0.00010 -0.00075 0.00297 0.00222 1.88690 A33 1.92520 -0.00011 0.00043 -0.00135 -0.00092 1.92428 A34 1.93290 0.00008 -0.00044 0.00144 0.00100 1.93390 A35 1.93159 0.00001 -0.00001 0.00003 0.00002 1.93161 A36 1.89401 0.00002 -0.00009 0.00009 -0.00000 1.89401 A37 1.89125 -0.00000 0.00030 -0.00103 -0.00073 1.89052 A38 1.88769 0.00001 -0.00020 0.00081 0.00062 1.88831 A39 1.98653 0.00006 -0.00033 0.00096 0.00063 1.98716 A40 2.13336 0.00029 -0.00023 0.00214 0.00192 2.13528 A41 2.16321 -0.00035 0.00051 -0.00303 -0.00252 2.16069 A42 1.93257 0.00000 -0.00022 0.00076 0.00054 1.93311 A43 2.10242 0.00003 -0.00012 -0.00005 -0.00016 2.10225 A44 2.24810 -0.00003 0.00032 -0.00071 -0.00039 2.24771 A45 1.99128 -0.00007 0.00015 -0.00095 -0.00080 1.99048 A46 2.08929 0.00001 0.00018 -0.00015 0.00002 2.08931 A47 2.20256 0.00007 -0.00033 0.00111 0.00079 2.20335 A48 2.11500 0.00007 -0.00036 0.00108 0.00072 2.11571 A49 2.09748 0.00003 0.00009 -0.00002 0.00007 2.09755 A50 2.07071 -0.00009 0.00027 -0.00106 -0.00079 2.06992 A51 2.11130 0.00005 -0.00016 0.00056 0.00040 2.11170 A52 2.09677 -0.00007 0.00034 -0.00101 -0.00067 2.09610 A53 2.07507 0.00003 -0.00017 0.00043 0.00026 2.07533 A54 2.09193 0.00014 -0.00035 0.00129 0.00094 2.09287 A55 2.10024 0.00004 -0.00033 0.00100 0.00067 2.10091 A56 2.09099 -0.00018 0.00069 -0.00229 -0.00161 2.08939 A57 2.09585 0.00017 -0.00024 0.00121 0.00097 2.09681 A58 2.09780 0.00010 -0.00051 0.00143 0.00092 2.09872 A59 2.08954 -0.00028 0.00075 -0.00263 -0.00188 2.08765 A60 2.09220 0.00019 -0.00057 0.00194 0.00136 2.09356 A61 2.09104 -0.00019 0.00069 -0.00229 -0.00160 2.08944 A62 2.09995 -0.00000 -0.00012 0.00036 0.00024 2.10019 A63 2.11069 -0.00001 0.00007 -0.00010 -0.00003 2.11066 A64 2.08110 -0.00008 0.00048 -0.00135 -0.00087 2.08022 A65 2.09138 0.00009 -0.00055 0.00146 0.00091 2.09228 A66 2.10420 0.00007 0.00024 -0.00039 -0.00015 2.10405 A67 2.13641 -0.00014 -0.00005 -0.00023 -0.00028 2.13613 A68 2.04200 0.00008 -0.00012 0.00063 0.00051 2.04251 A69 2.09308 -0.00002 -0.00007 -0.00014 -0.00021 2.09287 A70 2.08965 -0.00007 0.00027 -0.00067 -0.00040 2.08925 A71 2.10044 0.00009 -0.00020 0.00080 0.00060 2.10104 A72 2.06929 0.00012 -0.00032 0.00079 0.00046 2.06975 A73 2.07519 -0.00006 0.00010 -0.00049 -0.00039 2.07480 A74 2.13870 -0.00006 0.00023 -0.00030 -0.00007 2.13863 A75 2.06193 0.00004 -0.00016 0.00028 0.00011 2.06204 A76 2.10124 -0.00008 0.00040 -0.00089 -0.00049 2.10075 A77 2.12002 0.00005 -0.00023 0.00061 0.00038 2.12040 A78 2.08123 -0.00001 -0.00001 0.00002 0.00001 2.08124 A79 2.11956 0.00006 -0.00025 0.00071 0.00046 2.12002 A80 2.08239 -0.00006 0.00026 -0.00073 -0.00047 2.08192 A81 2.08058 -0.00000 -0.00026 0.00051 0.00025 2.08083 A82 2.05303 0.00003 0.00013 0.00004 0.00017 2.05320 A83 2.14943 -0.00003 0.00013 -0.00048 -0.00035 2.14908 A84 3.14399 -0.00027 -0.00243 -0.00741 -0.00984 3.13415 A85 3.14031 0.00014 0.00256 0.00047 0.00303 3.14334 D1 -0.00111 0.00007 0.00222 -0.00206 0.00016 -0.00095 D2 3.12703 0.00005 -0.00125 0.00373 0.00249 3.12952 D3 0.00578 -0.00007 -0.00180 0.00101 -0.00079 0.00499 D4 -3.12166 -0.00002 -0.00096 0.00075 -0.00021 -3.12188 D5 1.22208 -0.00012 0.00538 -0.00479 0.00059 1.22267 D6 -0.88532 -0.00018 0.00426 -0.00206 0.00220 -0.88312 D7 -2.98851 0.00013 0.00534 -0.00220 0.00313 -2.98538 D8 0.00964 -0.00003 -0.00070 0.00038 -0.00032 0.00932 D9 3.06961 -0.00000 0.00002 0.00225 0.00227 3.07189 D10 -0.01175 0.00002 0.00036 0.00031 0.00067 -0.01108 D11 -3.13643 -0.00003 0.00162 -0.00383 -0.00220 -3.13863 D12 -3.06241 -0.00003 -0.00049 -0.00191 -0.00240 -3.06480 D13 0.09610 -0.00008 0.00077 -0.00604 -0.00527 0.09083 D14 -1.56416 0.00003 0.00032 0.00647 0.00679 -1.55736 D15 2.57294 0.00007 -0.00044 0.00852 0.00808 2.58102 D16 0.53433 0.00001 0.00033 0.00630 0.00663 0.54096 D17 1.47788 0.00006 0.00122 0.00886 0.01008 1.48797 D18 -0.66821 0.00010 0.00046 0.01091 0.01137 -0.65684 D19 -2.70682 0.00005 0.00123 0.00869 0.00991 -2.69690 D20 -0.00489 0.00002 0.00086 -0.00099 -0.00013 -0.00502 D21 3.12915 0.00000 0.00005 0.00031 0.00036 3.12951 D22 -0.00177 -0.00001 -0.00066 0.00118 0.00051 -0.00126 D23 -3.13566 0.00001 0.00017 -0.00015 0.00002 -3.13564 D24 0.00800 -0.00001 0.00016 -0.00085 -0.00069 0.00731 D25 3.13186 0.00005 -0.00117 0.00350 0.00233 3.13419 D26 -0.00392 -0.00004 -0.00198 0.00250 0.00053 -0.00339 D27 -3.13179 -0.00003 0.00157 -0.00345 -0.00188 -3.13367 D28 0.00859 -0.00002 0.00055 -0.00172 -0.00117 0.00742 D29 3.13978 -0.00000 0.00046 -0.00067 -0.00021 3.13957 D30 0.98559 0.00006 0.00110 0.00653 0.00763 0.99322 D31 3.10407 0.00014 0.00277 0.00346 0.00622 3.11029 D32 -1.05651 -0.00009 0.00161 0.00407 0.00568 -1.05083 D33 3.11223 0.00000 0.00131 0.00460 0.00591 3.11814 D34 -1.05247 0.00009 0.00298 0.00153 0.00451 -1.04797 D35 1.07013 -0.00015 0.00182 0.00215 0.00397 1.07410 D36 -1.08254 0.00004 0.00099 0.00604 0.00704 -1.07550 D37 1.03594 0.00013 0.00266 0.00297 0.00563 1.04157 D38 -3.12464 -0.00011 0.00150 0.00359 0.00509 -3.11955 D39 -1.02104 -0.00001 -0.00336 0.00225 -0.00111 -1.02214 D40 1.12022 -0.00012 -0.00133 -0.00323 -0.00456 1.11565 D41 -3.10472 -0.00004 -0.00158 -0.00169 -0.00327 -3.10799 D42 -3.13107 0.00010 -0.00428 0.00513 0.00084 -3.13023 D43 -0.98982 -0.00001 -0.00226 -0.00036 -0.00262 -0.99244 D44 1.06842 0.00007 -0.00250 0.00118 -0.00132 1.06710 D45 1.04101 -0.00003 -0.00398 0.00336 -0.00063 1.04039 D46 -3.10092 -0.00015 -0.00196 -0.00213 -0.00409 -3.10500 D47 -1.04268 -0.00006 -0.00220 -0.00059 -0.00279 -1.04547 D48 -0.02185 -0.00008 -0.00477 -0.00729 -0.01206 -0.03391 D49 -3.12590 -0.00016 -0.00682 -0.00782 -0.01464 -3.14054 D50 2.05150 -0.00012 -0.00498 -0.00665 -0.01162 2.03987 D51 -1.05255 -0.00020 -0.00703 -0.00718 -0.01421 -1.06676 D52 -2.12253 -0.00008 -0.00523 -0.00650 -0.01174 -2.13427 D53 1.05661 -0.00017 -0.00728 -0.00704 -0.01432 1.04228 D54 1.02004 -0.00000 0.00313 -0.00849 -0.00536 1.01468 D55 3.11711 0.00000 0.00302 -0.00833 -0.00531 3.11180 D56 -1.07273 0.00006 0.00248 -0.00635 -0.00387 -1.07660 D57 -1.12675 -0.00001 0.00011 -0.00177 -0.00166 -1.12840 D58 0.97033 -0.00000 -0.00000 -0.00161 -0.00161 0.96872 D59 3.06367 0.00006 -0.00054 0.00037 -0.00017 3.06350 D60 3.09145 -0.00008 0.00146 -0.00599 -0.00453 3.08691 D61 -1.09467 -0.00008 0.00134 -0.00583 -0.00449 -1.09916 D62 0.99868 -0.00001 0.00080 -0.00385 -0.00305 0.99563 D63 2.32957 -0.00008 0.00094 -0.01266 -0.01172 2.31785 D64 -0.82686 -0.00010 -0.00289 -0.00623 -0.00912 -0.83598 D65 -1.80321 -0.00010 0.00279 -0.01691 -0.01412 -1.81733 D66 1.32355 -0.00011 -0.00104 -0.01048 -0.01153 1.31202 D67 0.27282 -0.00004 0.00125 -0.01269 -0.01144 0.26139 D68 -2.88360 -0.00006 -0.00258 -0.00627 -0.00884 -2.89245 D69 -0.00931 0.00007 0.00112 0.00015 0.00127 -0.00804 D70 -3.13971 0.00005 0.00122 -0.00097 0.00024 -3.13946 D71 3.11663 0.00001 0.00019 0.00045 0.00064 3.11727 D72 -0.01377 -0.00001 0.00028 -0.00067 -0.00039 -0.01416 D73 3.00399 0.00001 0.00053 0.00140 0.00193 3.00592 D74 -0.14001 0.00000 0.00044 0.00145 0.00189 -0.13813 D75 -0.14937 0.00003 0.00043 0.00257 0.00301 -0.14636 D76 2.98981 0.00002 0.00034 0.00262 0.00297 2.99278 D77 3.13476 -0.00001 0.00016 -0.00056 -0.00040 3.13436 D78 -0.01724 -0.00002 0.00060 -0.00170 -0.00111 -0.01834 D79 -0.00446 -0.00001 0.00025 -0.00061 -0.00036 -0.00481 D80 3.12674 -0.00002 0.00069 -0.00176 -0.00107 3.12567 D81 -3.13596 0.00001 -0.00018 0.00065 0.00047 -3.13549 D82 -0.00128 0.00001 -0.00033 0.00098 0.00065 -0.00063 D83 0.00328 0.00001 -0.00027 0.00070 0.00043 0.00370 D84 3.13796 0.00001 -0.00042 0.00103 0.00061 3.13856 D85 0.00258 0.00000 0.00002 -0.00003 -0.00002 0.00256 D86 3.13903 0.00000 0.00005 -0.00015 -0.00010 3.13893 D87 -3.12874 0.00001 -0.00041 0.00111 0.00069 -3.12805 D88 0.00771 0.00001 -0.00038 0.00099 0.00061 0.00832 D89 3.14044 0.00000 -0.00029 0.00060 0.00031 3.14075 D90 0.00054 0.00000 -0.00027 0.00060 0.00032 0.00087 D91 0.00396 0.00000 -0.00032 0.00071 0.00039 0.00435 D92 -3.13594 0.00000 -0.00031 0.00071 0.00040 -3.13554 D93 3.14159 -0.00000 0.00027 -0.00051 -0.00024 3.14134 D94 0.00219 -0.00001 0.00038 -0.00095 -0.00057 0.00162 D95 -0.00170 -0.00000 0.00026 -0.00051 -0.00026 -0.00196 D96 -3.14110 -0.00001 0.00037 -0.00095 -0.00058 3.14150 D97 -0.00024 -0.00000 0.00002 -0.00014 -0.00012 -0.00037 D98 -3.13488 -0.00000 0.00017 -0.00046 -0.00030 -3.13518 D99 3.13915 0.00000 -0.00009 0.00029 0.00020 3.13935 D100 0.00451 0.00000 0.00005 -0.00003 0.00003 0.00453 D101 -3.10610 -0.00003 -0.00061 -0.00128 -0.00189 -3.10799 D102 0.02948 -0.00008 -0.00019 -0.00342 -0.00361 0.02588 D103 -0.00008 0.00005 0.00133 -0.00079 0.00054 0.00046 D104 3.13550 0.00000 0.00175 -0.00293 -0.00117 3.13433 D105 -0.01762 -0.00011 0.00035 -0.00259 -0.00224 -0.01986 D106 3.10521 0.00005 0.00067 0.00215 0.00283 3.10803 D107 -3.12293 -0.00019 -0.00163 -0.00309 -0.00472 -3.12765 D108 -0.00010 -0.00003 -0.00131 0.00166 0.00034 0.00024 D109 3.14025 -0.00002 -0.00057 0.00057 0.00000 3.14025 D110 0.00034 -0.00002 -0.00048 -0.00038 -0.00087 -0.00052 D111 0.00470 0.00003 -0.00100 0.00272 0.00173 0.00643 D112 -3.13520 0.00002 -0.00091 0.00177 0.00086 -3.13434 D113 -3.14030 -0.00002 -0.00038 -0.00020 -0.00059 -3.14089 D114 -0.00014 0.00001 0.00026 -0.00038 -0.00012 -0.00026 D115 -0.00041 -0.00001 -0.00048 0.00076 0.00028 -0.00012 D116 3.13975 0.00002 0.00017 0.00058 0.00075 3.14050 D117 0.00021 0.00003 0.00052 0.00007 0.00059 0.00080 D118 3.13836 0.00006 0.00058 0.00098 0.00156 3.13992 D119 -3.13993 -0.00000 -0.00013 0.00025 0.00012 -3.13981 D120 -0.00178 0.00003 -0.00007 0.00116 0.00109 -0.00069 D121 3.12315 0.00015 0.00070 0.00337 0.00407 3.12721 D122 0.00004 -0.00001 0.00039 -0.00131 -0.00092 -0.00088 D123 -0.01508 0.00012 0.00064 0.00247 0.00311 -0.01196 D124 -3.13818 -0.00004 0.00033 -0.00220 -0.00188 -3.14006 Item Value Threshold Converged? Maximum Force 0.000664 0.000002 NO RMS Force 0.000127 0.000001 NO Maximum Displacement 0.076554 0.000006 NO RMS Displacement 0.017884 0.000004 NO Predicted change in Energy=-2.170899D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.938557 8.039121 6.713175 2 9 0 -2.003855 10.804775 2.877833 3 9 0 2.369565 9.488648 -0.056471 4 8 0 1.115784 8.390351 4.436279 5 7 0 1.133199 11.195360 5.032403 6 7 0 2.224782 10.932640 5.798134 7 7 0 2.652600 12.623760 4.334707 8 7 0 -0.474640 7.349520 6.504558 9 7 0 3.674367 4.139307 12.054087 10 6 0 3.095886 11.819577 5.336809 11 6 0 1.412630 12.193928 4.168662 12 6 0 -0.059487 10.384157 5.142095 13 6 0 -0.032208 9.167606 4.182751 14 6 0 -1.324979 8.315842 4.387873 15 6 0 -1.329451 7.094097 3.468910 16 6 0 -1.450103 7.883712 5.818647 17 6 0 -2.170399 7.337808 8.073815 18 6 0 -0.858888 7.035621 7.791180 19 6 0 2.907028 4.634669 11.324348 20 6 0 0.105169 6.424558 8.707475 21 6 0 -0.198038 6.239853 10.065812 22 6 0 0.713637 5.653937 10.926020 23 6 0 1.964525 5.237430 10.442877 24 6 0 2.280468 5.420464 9.088328 25 6 0 1.359167 6.007053 8.236461 26 6 0 0.069570 9.649562 2.744942 27 6 0 1.183933 9.331165 1.967082 28 6 0 1.281692 9.811124 0.669996 29 6 0 0.304715 10.609200 0.094581 30 6 0 -0.811555 10.933484 0.858524 31 6 0 -0.907298 10.453735 2.154749 32 1 0 4.092934 11.889672 5.749505 33 1 0 0.688027 12.573619 3.460238 34 1 0 0.977766 7.967681 5.302994 35 1 0 -2.184770 8.948672 4.147194 36 1 0 -2.720087 7.175428 8.989656 37 1 0 -1.155356 6.567361 10.459365 38 1 0 0.469837 5.518338 11.974232 39 1 0 3.246381 5.099389 8.713327 40 1 0 1.602351 6.142545 7.188275 41 1 0 1.970988 8.715828 2.383924 42 1 0 0.417698 10.965949 -0.922463 43 1 0 -1.606865 11.554916 0.463008 44 1 0 -0.930895 11.012901 4.945044 45 1 0 -0.110010 10.035967 6.176310 46 1 0 -0.447400 6.477018 3.655820 47 1 0 -2.220819 6.485297 3.637134 48 1 0 -1.318402 7.400361 2.419752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.819996 0.000000 3 F 8.723841 5.428548 0.000000 4 O 4.663186 4.241503 4.791975 0.000000 5 N 5.419044 3.825681 5.508003 2.867707 0.000000 6 N 5.989142 5.140611 6.031789 3.089945 1.359015 7 N 7.611639 5.207087 5.402914 4.504871 2.199018 8 N 2.567091 5.237406 7.464079 2.809014 4.420733 9 N 9.352254 12.683624 13.303518 9.091135 10.273728 10 C 7.252636 5.751847 5.920156 4.060954 2.081935 11 C 6.532211 3.907474 5.107447 3.824517 1.349543 12 C 4.031938 3.014029 5.807523 2.419649 1.446577 13 C 4.015394 2.875852 4.882887 1.409358 2.488346 14 C 2.843807 2.989294 5.897230 2.442380 3.840531 15 C 3.742666 3.817502 5.643129 2.931766 5.032843 16 C 1.743510 4.181822 7.189068 2.958277 4.273014 17 C 1.712673 6.248666 9.557141 5.013833 5.919853 18 C 2.548358 6.297495 8.833225 4.121891 5.374261 19 C 8.186823 11.555544 12.384386 8.047310 9.261626 20 C 3.980995 7.590719 9.556301 4.809242 6.109301 21 C 4.689134 8.704397 10.936538 6.167853 7.187799 22 C 6.064296 9.934244 11.749988 7.054532 8.100502 23 C 6.767596 10.196728 11.334603 6.836702 8.090814 24 C 6.303724 9.269114 10.009266 5.640770 7.149558 25 C 4.992007 7.939959 9.050698 4.492297 6.102097 26 C 5.233471 2.377240 3.628193 2.353889 2.958593 27 C 6.417920 3.628083 2.350594 2.643238 3.588034 28 C 7.580930 4.081263 1.347298 4.028772 4.579165 29 C 7.805761 3.621359 2.354158 4.942819 5.041037 30 C 6.868655 2.348564 3.611688 4.794006 4.612148 31 C 5.543972 1.359601 4.069241 3.681819 3.604792 32 H 8.074482 6.826005 6.514927 4.778413 3.123514 33 H 6.655477 3.273260 4.971102 4.316869 2.137634 34 H 4.163088 4.777089 5.742327 0.974113 3.242729 35 H 2.824843 2.255909 6.221281 3.359903 4.103672 36 H 2.444598 7.144196 10.634283 6.076446 6.831364 37 H 4.402252 8.726698 11.469168 6.690213 7.490513 38 H 6.756494 10.807870 12.810548 8.092370 8.992087 39 H 7.134150 9.704093 9.846003 5.801985 7.428029 40 H 4.943942 7.302124 8.016943 3.586483 5.513513 41 H 6.580576 4.517414 2.590683 2.247103 3.723495 42 H 8.839329 4.509118 2.596564 5.986413 6.002082 43 H 7.293752 2.559628 4.511243 5.763174 5.340094 44 H 4.000045 2.338358 6.183166 3.365339 2.073984 45 H 3.503754 3.880420 6.730186 2.690415 2.048972 46 H 4.241869 4.664472 5.548542 2.591044 5.162948 47 H 3.520162 4.391071 6.613204 3.924383 5.948185 48 H 4.633184 3.502816 4.908536 3.312359 5.219033 6 7 8 9 10 6 N 0.000000 7 N 2.276956 0.000000 8 N 4.541439 6.504267 0.000000 9 N 9.348135 11.516023 7.636557 0.000000 10 C 1.326009 1.359199 5.838982 10.219737 0.000000 11 C 2.214863 1.322820 5.699692 11.496621 2.082801 12 C 2.439080 3.608755 3.352265 10.035709 3.471992 13 C 3.289197 4.379073 2.981941 10.048902 4.260255 14 C 4.630040 5.863626 2.477339 10.060206 5.720200 15 C 5.726454 6.869025 3.164033 10.366979 6.738161 16 C 4.775057 6.442228 1.306661 8.897274 6.032348 17 C 6.117121 8.073632 2.310477 7.761074 7.437151 18 C 5.354251 7.450170 1.378975 6.863776 6.674609 19 C 8.406482 10.618163 6.483553 1.169065 9.354635 20 C 5.768868 8.002538 2.458572 5.400126 7.029368 21 C 6.790094 9.040241 3.740374 4.833328 8.021641 22 C 7.512887 9.786900 4.882246 3.511775 8.656183 23 C 7.353692 9.609425 5.091248 2.593344 8.406936 24 C 6.419701 8.638453 4.241196 3.518529 7.462402 25 C 5.563824 7.789574 2.857368 4.839721 6.723810 26 C 3.951356 4.247970 4.440841 11.402529 4.537106 27 C 4.280777 4.313213 5.221731 11.614875 4.604652 28 C 5.333387 4.818757 6.571629 12.941867 5.394843 29 C 6.026756 5.248779 7.233306 14.008707 6.061073 30 C 5.798197 5.190496 6.695970 13.842868 6.009018 31 C 4.828409 4.704689 5.361361 12.603990 5.293063 32 H 2.099587 2.148279 6.484275 9.999555 1.081358 33 H 3.243484 2.150990 6.157182 12.406051 3.144501 34 H 3.254412 5.041995 1.983775 8.216165 4.395985 35 H 5.109392 6.077958 3.322499 10.953468 6.127203 36 H 6.982420 8.956486 3.353812 7.713483 8.290776 37 H 7.225516 9.417640 4.088477 5.636028 8.479353 38 H 8.398731 10.658978 5.844877 3.489573 9.521404 39 H 6.600670 8.725884 4.877269 3.502229 7.522264 40 H 5.026423 7.159051 2.497628 5.655293 6.155263 41 H 4.078664 4.420643 4.982723 10.833195 4.429242 42 H 6.959388 5.948189 8.308759 15.019980 6.861476 43 H 6.597903 5.854530 7.447659 14.738921 6.777895 44 H 3.269940 3.976030 4.007570 10.908402 4.125431 45 H 2.529485 4.209535 2.730879 9.145512 3.763482 46 H 5.619844 6.917610 2.979482 9.642860 6.627484 47 H 6.649222 7.868770 3.466719 10.540493 7.720802 48 H 6.036937 6.835188 4.171350 11.330606 6.893811 11 12 13 14 15 11 C 0.000000 12 C 2.527839 0.000000 13 C 3.353562 1.549543 0.000000 14 C 4.752062 2.539340 1.561676 0.000000 15 C 5.832403 3.903441 2.547910 1.528782 0.000000 16 C 5.430990 2.940027 2.516936 1.499835 2.481796 17 C 7.188200 4.725587 4.802125 3.906079 4.687402 18 C 6.700041 4.343890 4.271945 3.665883 4.348202 19 C 10.515676 8.948579 8.954833 8.920515 9.257669 20 C 7.456266 5.330804 5.293045 4.927600 5.472567 21 C 8.533559 6.437192 6.573404 6.149692 6.747514 22 C 9.429843 7.511757 7.640277 7.347724 7.864907 23 C 9.384200 7.660530 7.656527 7.547220 7.933077 24 C 8.416416 6.759171 6.591983 6.593689 6.885523 25 C 7.404544 5.544973 5.325185 5.229414 5.580311 26 C 3.210076 2.510504 1.519847 2.534324 3.001964 27 C 3.618655 3.568697 2.532773 3.631219 3.684706 28 C 4.235040 4.703913 3.805246 4.780503 4.694062 29 C 4.509653 5.065638 4.347970 5.133006 5.139314 30 C 4.182431 4.383646 3.843981 4.424021 4.671534 31 C 3.530748 3.106101 2.555915 3.119597 3.632134 32 H 3.126607 4.458489 5.184704 6.631748 7.589526 33 H 1.082165 2.860273 3.555515 4.800142 5.839131 34 H 4.397383 2.634605 1.927386 2.502258 3.074128 35 H 4.844939 2.750868 2.163959 1.094368 2.151996 36 H 8.093619 5.672606 5.856604 4.941992 5.693779 37 H 8.821891 6.636432 6.886118 6.320520 7.012433 38 H 10.314033 8.404432 8.618375 8.282526 8.835211 39 H 8.622593 7.184097 6.915610 7.067705 7.240236 40 H 6.765596 4.993979 4.566832 4.597252 4.830589 41 H 3.948953 3.809681 2.729960 3.878041 3.834072 42 H 5.330795 6.111060 5.431359 6.185439 6.109658 43 H 4.822609 5.065463 4.692044 5.096629 5.386215 44 H 2.736732 1.092474 2.189485 2.782062 4.206524 45 H 3.317510 1.092423 2.175863 2.762876 4.179910 46 H 6.033720 4.198241 2.772960 2.165022 1.092582 47 H 6.787704 4.705037 3.504639 2.171873 1.092462 48 H 5.787530 4.230728 2.808133 2.170633 1.093001 16 17 18 19 20 16 C 0.000000 17 C 2.429531 0.000000 18 C 2.227034 1.375232 0.000000 19 C 7.736512 6.607056 5.694732 0.000000 20 C 3.590729 2.532541 1.463695 4.231091 0.000000 21 C 4.723172 3.010608 2.498784 3.715100 1.403969 22 C 5.978204 4.391828 3.769497 2.451232 2.426114 23 C 6.328191 5.207844 4.270439 1.424298 2.806794 24 C 5.538553 4.951329 3.761234 2.451497 2.425938 25 C 4.154477 3.775606 2.485155 3.716767 1.403095 26 C 3.856850 6.225637 5.758405 10.334724 6.778917 27 C 4.885470 7.246876 6.585040 10.610586 7.419231 28 C 6.138911 8.535266 7.937049 11.956279 8.800801 29 C 6.578192 8.971978 8.565166 12.983633 9.577735 30 C 5.857617 8.175315 7.953445 12.768571 9.098178 31 C 4.508193 6.807332 6.592055 11.510524 7.758710 32 H 6.839427 8.084010 7.228470 9.226066 7.383720 33 H 5.668238 7.541181 7.198571 11.392766 8.104578 34 H 2.483445 4.240888 3.230031 7.147567 3.838378 35 H 2.113677 4.244225 4.323929 9.800437 5.693079 36 H 3.488528 1.080412 2.218098 6.600808 2.936922 37 H 4.832797 2.704579 2.725138 4.581098 2.162969 38 H 6.868216 5.049215 4.643876 2.672661 3.409679 39 H 6.179693 5.895847 4.631694 2.673678 3.409299 40 H 3.771607 4.055425 2.686777 4.591620 2.151523 41 H 4.918700 7.171115 6.330064 9.872346 6.979864 42 H 7.644045 10.039655 9.643895 14.009505 10.651649 43 H 6.495012 8.719287 8.642083 13.646749 9.860167 44 H 3.290073 4.983161 4.891260 9.803419 6.023472 45 H 2.560464 3.889189 3.488653 8.048530 4.415357 46 H 2.768036 4.819582 4.193156 8.570458 5.082057 47 H 2.703435 4.518125 4.406110 9.424059 5.578734 48 H 3.435616 5.718237 5.403371 10.236949 6.520292 21 22 23 24 25 21 C 0.000000 22 C 1.383621 0.000000 23 C 2.413236 1.404146 0.000000 24 C 2.787448 2.426228 1.402898 0.000000 25 C 2.413630 2.788392 2.413928 1.385121 0.000000 26 C 8.080400 9.127424 9.072814 7.938002 6.714738 27 C 8.778125 9.695656 9.444950 8.198055 7.098277 28 C 10.159967 11.081106 10.811759 9.546924 8.469259 29 C 10.898137 11.918134 11.777016 10.569488 9.411793 30 C 10.352812 11.469712 11.489625 10.377075 9.133221 31 C 8.991372 10.129200 10.205404 9.141673 7.867469 32 H 8.304420 8.780680 8.414879 7.502228 6.947204 33 H 9.194308 10.179418 10.208152 9.240070 8.147548 34 H 5.201186 6.086180 5.903080 4.744902 3.548909 35 H 6.805501 8.075180 8.403904 7.536671 6.159117 36 H 2.897265 4.225506 5.273830 5.300490 4.309608 37 H 1.085635 2.131958 3.391555 3.872984 3.402657 38 H 2.146790 1.084700 2.158251 3.408284 3.873071 39 H 3.872196 3.408567 2.157210 1.084760 2.147751 40 H 3.395745 3.872891 3.397475 2.142766 1.084523 41 H 8.357424 9.160978 8.777586 7.476914 6.477961 42 H 11.977366 12.988133 12.821059 11.594751 10.457672 43 H 11.065646 12.234415 12.339499 11.275594 10.000135 44 H 7.038560 8.197259 8.483260 7.665182 6.413761 45 H 5.435665 6.514624 6.747833 5.957945 4.757611 46 H 6.419223 7.408190 7.308769 6.170066 4.946395 47 H 6.743870 7.901268 8.086557 7.149193 5.847976 48 H 7.814360 8.918283 8.934562 7.832098 6.553227 26 27 28 29 30 26 C 0.000000 27 C 1.395796 0.000000 28 C 2.408473 1.386488 0.000000 29 C 2.828536 2.431596 1.386547 0.000000 30 C 2.446101 2.788961 2.382628 1.390981 0.000000 31 C 1.396172 2.380889 2.721970 2.395295 1.385469 32 H 5.498450 5.414330 6.166430 6.925921 6.992139 33 H 3.073149 3.604018 3.971053 3.915803 3.421652 34 H 3.193302 3.609696 4.995530 5.878622 5.634801 35 H 2.745834 4.030800 4.985086 5.037714 4.079283 36 H 7.273238 8.318962 9.600931 10.003129 9.158646 37 H 8.397186 9.231996 10.596837 11.220385 10.552601 38 H 10.119635 10.732689 12.119111 12.925566 12.430798 39 H 8.149713 8.226387 9.526575 10.643975 10.592519 40 H 5.864451 6.132147 7.486605 8.482651 8.297336 41 H 2.148856 1.082521 2.147638 3.406232 3.871355 42 H 3.912024 3.407214 2.148495 1.083703 2.164262 43 H 3.412922 3.872449 3.380446 2.164314 1.084033 44 H 2.774901 4.021069 4.961436 5.021623 4.089034 45 H 3.457722 4.459667 5.683914 6.122746 5.438432 46 H 3.340957 3.695841 4.798038 5.506636 5.274236 47 H 4.006802 4.741347 5.668564 5.994546 5.430752 48 H 2.662915 3.192898 3.953974 4.282240 3.895804 31 32 33 34 35 31 C 0.000000 32 H 6.323489 0.000000 33 H 2.956902 4.159558 0.000000 34 H 4.432311 5.028484 4.969343 0.000000 35 H 2.804814 7.115227 4.676014 3.507115 0.000000 36 H 7.794194 8.896063 8.445720 5.281407 5.184632 37 H 9.172355 8.834836 9.405370 5.753196 6.824503 38 H 11.075960 9.616025 11.059507 7.124793 8.948556 39 H 9.430643 7.457133 9.487057 5.000409 8.072420 40 H 7.086683 6.426704 7.489523 2.697315 5.609350 41 H 3.370071 5.089507 4.205591 3.172883 4.520361 42 H 3.389279 7.673056 4.676082 6.932504 6.045136 43 H 2.136348 7.781184 3.909945 6.555459 4.549693 44 H 2.845869 5.162824 2.694698 3.611715 2.543582 45 H 4.121062 4.613364 3.801787 2.494744 3.099057 46 H 4.275395 7.368513 6.204514 2.639386 3.060879 47 H 4.435234 8.575130 6.749840 3.899166 2.515885 48 H 3.092301 7.779699 5.645437 3.729252 2.476270 36 37 38 39 40 36 H 0.000000 37 H 2.231182 0.000000 38 H 4.672179 2.456934 0.000000 39 H 6.323373 4.957710 4.303279 0.000000 40 H 4.795341 4.299470 4.957580 2.473216 0.000000 41 H 8.247104 8.922034 10.220147 7.400447 5.462552 42 H 11.066339 12.303174 14.000140 11.630410 9.510662 43 H 9.650022 11.180641 13.162874 11.545372 9.209888 44 H 5.855450 7.086674 9.031155 8.162060 5.930412 45 H 4.786451 5.609683 7.372998 6.486265 4.372069 46 H 5.839751 6.840876 8.423560 6.412509 4.097754 47 H 5.419875 6.905417 8.813730 7.588067 5.229216 48 H 6.721529 8.084296 9.900903 8.108070 5.731641 41 42 43 44 45 41 H 0.000000 42 H 4.290448 0.000000 43 H 4.954934 2.522948 0.000000 44 H 4.500757 6.020677 4.565015 0.000000 45 H 4.522777 7.178852 6.098327 1.773208 0.000000 46 H 3.532506 6.469898 6.109293 4.740264 4.374108 47 H 4.910911 6.915775 6.012741 4.886075 4.848730 48 H 3.542855 5.186315 4.601346 4.424670 4.745351 46 47 48 46 H 0.000000 47 H 1.773536 0.000000 48 H 1.771742 1.770231 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): 0.2367292 0.0716489 0.0647978 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 3123.6877959099 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-12668.chk" B after Tr= -0.005242 0.005067 -0.006126 Rot= 1.000000 -0.000190 0.000052 0.000199 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 211. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2260 860. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 211. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2348 1320. Error on total polarization charges = 0.00863 SCF Done: E(RM06L) = -1795.28572966 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000180353 -0.000130991 0.000115949 2 9 0.000136965 0.000233921 0.000088705 3 9 -0.000102512 0.000045535 0.000076609 4 8 0.000136928 0.000168606 -0.000528798 5 7 -0.000485788 -0.000298805 -0.000126660 6 7 0.000008740 0.000536281 -0.000419829 7 7 -0.000074053 -0.000275531 0.000309388 8 7 -0.000066266 -0.000291424 0.000151514 9 7 0.000252153 -0.000034692 -0.000139100 10 6 0.000950135 -0.000003154 0.000281298 11 6 -0.000336369 0.000147009 -0.000152595 12 6 -0.000025142 0.000308899 -0.000029922 13 6 0.000409272 -0.000306832 0.000227562 14 6 -0.000264916 -0.000171848 0.000020576 15 6 -0.000067534 0.000007110 -0.000061097 16 6 -0.000184078 0.000113746 -0.000030549 17 6 0.000013000 -0.000004383 0.000226004 18 6 -0.000215364 0.000118328 0.000036652 19 6 -0.000612919 0.000121271 0.000238848 20 6 -0.000122658 0.000048120 0.000003867 21 6 -0.000064118 -0.000035460 0.000256548 22 6 -0.000242516 0.000072899 0.000178761 23 6 0.000344771 -0.000046509 -0.000273432 24 6 0.000020114 0.000059286 -0.000215627 25 6 0.000319053 -0.000122845 -0.000073885 26 6 0.000028490 0.000067845 0.000072902 27 6 -0.000000918 0.000099488 0.000053098 28 6 0.000256962 -0.000126192 -0.000214806 29 6 -0.000178654 0.000088562 0.000115384 30 6 0.000005889 0.000051432 -0.000050786 31 6 0.000050478 -0.000129861 -0.000093704 32 1 0.000068064 0.000014643 0.000039790 33 1 -0.000064628 -0.000113152 0.000058891 34 1 -0.000121243 0.000084007 -0.000043757 35 1 0.000119575 -0.000309335 0.000086189 36 1 -0.000026385 -0.000027649 0.000034908 37 1 0.000051974 -0.000038779 0.000028375 38 1 -0.000070773 0.000021836 0.000012927 39 1 0.000039447 0.000007082 -0.000081784 40 1 0.000052864 -0.000043699 0.000008233 41 1 0.000000234 -0.000018666 0.000035065 42 1 0.000014235 -0.000001424 -0.000012648 43 1 0.000017411 -0.000014204 0.000004908 44 1 -0.000077231 -0.000037730 -0.000079378 45 1 -0.000142715 0.000078789 -0.000079887 46 1 0.000021183 0.000033055 0.000028522 47 1 0.000067890 0.000071379 -0.000010693 48 1 -0.000019400 -0.000015967 -0.000072534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000950135 RMS 0.000186121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000795620 RMS 0.000161708 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= -4.31D-06 DEPred=-2.17D-05 R= 1.99D-01 Trust test= 1.99D-01 RLast= 5.66D-02 DXMaxT set to 4.24D-01 ITU= 0 1 1 -1 1 0 Eigenvalues --- 0.00180 0.00371 0.00428 0.00759 0.00809 Eigenvalues --- 0.01063 0.01229 0.01303 0.01507 0.01583 Eigenvalues --- 0.01684 0.01736 0.01804 0.01838 0.02001 Eigenvalues --- 0.02041 0.02050 0.02064 0.02124 0.02133 Eigenvalues --- 0.02155 0.02169 0.02174 0.02174 0.02201 Eigenvalues --- 0.02208 0.02217 0.02218 0.02230 0.02237 Eigenvalues --- 0.02245 0.02256 0.02260 0.02321 0.02430 Eigenvalues --- 0.02463 0.02507 0.03414 0.04278 0.04480 Eigenvalues --- 0.04993 0.05339 0.05405 0.05583 0.05628 Eigenvalues --- 0.05907 0.07091 0.07684 0.09515 0.12607 Eigenvalues --- 0.15449 0.15960 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16067 0.16112 0.17110 Eigenvalues --- 0.18250 0.18862 0.20887 0.21483 0.21979 Eigenvalues --- 0.22368 0.22795 0.23266 0.23481 0.23611 Eigenvalues --- 0.23791 0.23977 0.24563 0.24917 0.24978 Eigenvalues --- 0.24994 0.24998 0.24999 0.25194 0.25398 Eigenvalues --- 0.26632 0.27696 0.29483 0.29565 0.29997 Eigenvalues --- 0.30712 0.33193 0.33993 0.34322 0.34461 Eigenvalues --- 0.34475 0.34570 0.34697 0.35030 0.35220 Eigenvalues --- 0.35393 0.35428 0.35465 0.35490 0.35533 Eigenvalues --- 0.35659 0.35686 0.35928 0.36254 0.36960 Eigenvalues --- 0.37785 0.38969 0.41437 0.41674 0.42266 Eigenvalues --- 0.43055 0.43206 0.43891 0.45149 0.46035 Eigenvalues --- 0.46582 0.46663 0.46751 0.46933 0.47161 Eigenvalues --- 0.47648 0.48013 0.48599 0.50058 0.51390 Eigenvalues --- 0.52136 0.52939 0.53582 0.55178 0.58426 Eigenvalues --- 0.63194 0.64176 1.22077 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-3.73701442D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.06870 0.53998 -0.39355 -0.07713 -0.03505 RFO-DIIS coefs: -0.10295 Iteration 1 RMS(Cart)= 0.01223631 RMS(Int)= 0.00002664 Iteration 2 RMS(Cart)= 0.00004639 RMS(Int)= 0.00000194 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29476 0.00010 -0.00075 0.00050 -0.00024 3.29451 R2 3.23648 -0.00007 0.00022 -0.00027 -0.00006 3.23643 R3 2.56927 -0.00000 0.00010 -0.00008 0.00001 2.56929 R4 2.54603 -0.00013 0.00014 -0.00007 0.00006 2.54609 R5 2.66330 -0.00023 0.00024 -0.00029 -0.00005 2.66325 R6 1.84081 -0.00006 0.00022 -0.00013 0.00009 1.84089 R7 2.56817 0.00032 -0.00043 0.00062 0.00019 2.56835 R8 2.55027 -0.00011 0.00015 -0.00031 -0.00017 2.55010 R9 2.73363 0.00007 -0.00025 0.00033 0.00008 2.73371 R10 2.50579 0.00006 0.00005 0.00004 0.00009 2.50588 R11 2.56851 0.00000 -0.00009 0.00006 -0.00003 2.56848 R12 2.49977 0.00044 -0.00045 0.00078 0.00033 2.50010 R13 2.46923 0.00017 0.00008 0.00008 0.00016 2.46940 R14 2.60589 0.00019 -0.00019 0.00031 0.00012 2.60601 R15 2.20921 0.00009 -0.00009 0.00010 0.00000 2.20922 R16 2.04347 0.00008 -0.00009 0.00020 0.00011 2.04358 R17 2.04499 -0.00004 0.00010 -0.00011 -0.00001 2.04499 R18 2.92821 0.00015 -0.00077 0.00079 0.00001 2.92822 R19 2.06448 0.00005 0.00035 -0.00029 0.00006 2.06454 R20 2.06438 -0.00009 0.00027 -0.00031 -0.00004 2.06434 R21 2.95114 0.00080 -0.00084 0.00161 0.00077 2.95191 R22 2.87209 0.00004 -0.00023 0.00023 0.00000 2.87209 R23 2.88898 -0.00001 0.00009 -0.00010 -0.00001 2.88897 R24 2.83428 0.00055 -0.00062 0.00111 0.00049 2.83477 R25 2.06806 -0.00029 0.00015 -0.00033 -0.00018 2.06788 R26 2.06468 0.00000 0.00001 -0.00001 0.00001 2.06469 R27 2.06445 -0.00010 0.00016 -0.00023 -0.00007 2.06438 R28 2.06547 0.00006 -0.00011 0.00016 0.00005 2.06552 R29 2.59881 -0.00015 0.00013 -0.00021 -0.00008 2.59873 R30 2.04168 0.00005 -0.00006 0.00010 0.00004 2.04172 R31 2.76598 -0.00007 0.00008 -0.00015 -0.00007 2.76591 R32 2.69153 -0.00022 0.00037 -0.00048 -0.00011 2.69143 R33 2.65312 0.00019 -0.00025 0.00035 0.00010 2.65321 R34 2.65147 0.00031 -0.00045 0.00061 0.00016 2.65162 R35 2.61466 -0.00022 0.00021 -0.00034 -0.00013 2.61453 R36 2.05155 -0.00005 0.00010 -0.00013 -0.00002 2.05153 R37 2.65345 0.00025 -0.00037 0.00050 0.00013 2.65358 R38 2.04979 0.00003 -0.00001 0.00003 0.00003 2.04981 R39 2.65109 0.00018 -0.00023 0.00032 0.00009 2.65118 R40 2.61750 -0.00022 0.00023 -0.00036 -0.00012 2.61738 R41 2.04990 0.00006 -0.00007 0.00012 0.00005 2.04995 R42 2.04945 -0.00000 0.00002 -0.00003 -0.00000 2.04945 R43 2.63767 0.00003 -0.00014 0.00015 0.00001 2.63768 R44 2.63838 -0.00003 0.00005 -0.00008 -0.00003 2.63835 R45 2.62008 0.00010 -0.00012 0.00016 0.00005 2.62013 R46 2.04567 0.00003 -0.00005 0.00004 -0.00001 2.04566 R47 2.62019 0.00011 -0.00019 0.00020 0.00001 2.62020 R48 2.62857 -0.00008 0.00016 -0.00018 -0.00001 2.62856 R49 2.04790 0.00001 -0.00005 0.00004 -0.00000 2.04790 R50 2.61816 -0.00001 -0.00006 0.00003 -0.00003 2.61813 R51 2.04853 -0.00002 0.00005 -0.00007 -0.00001 2.04852 A1 1.55900 0.00033 -0.00035 0.00077 0.00043 1.55943 A2 1.85870 -0.00026 0.00108 -0.00171 -0.00063 1.85807 A3 1.91490 -0.00033 0.00071 -0.00119 -0.00048 1.91441 A4 2.10727 0.00036 0.00067 0.00058 0.00124 2.10851 A5 2.25775 -0.00003 -0.00123 0.00060 -0.00064 2.25710 A6 1.77453 0.00063 -0.00137 0.00235 0.00099 1.77552 A7 1.77829 0.00045 -0.00100 0.00173 0.00073 1.77901 A8 1.95500 0.00008 0.00003 0.00009 0.00013 1.95513 A9 2.02416 -0.00067 0.00148 -0.00258 -0.00110 2.02306 A10 2.11332 0.00033 -0.00081 0.00134 0.00053 2.11385 A11 2.14568 0.00033 -0.00066 0.00123 0.00056 2.14624 A12 1.93283 -0.00009 0.00018 -0.00030 -0.00012 1.93271 A13 2.14118 -0.00009 0.00035 -0.00053 -0.00019 2.14099 A14 2.20908 0.00018 -0.00052 0.00083 0.00031 2.20939 A15 1.95930 -0.00002 0.00070 -0.00048 0.00022 1.95952 A16 1.89783 0.00002 -0.00105 0.00030 -0.00075 1.89708 A17 1.86362 0.00008 0.00043 0.00047 0.00089 1.86451 A18 1.93287 -0.00008 0.00002 -0.00039 -0.00037 1.93250 A19 1.91421 0.00004 -0.00068 0.00075 0.00006 1.91427 A20 1.89369 -0.00003 0.00060 -0.00062 -0.00002 1.89366 A21 1.91341 0.00031 -0.00069 0.00123 0.00053 1.91394 A22 1.92823 -0.00001 -0.00030 0.00106 0.00075 1.92898 A23 1.86556 -0.00021 0.00037 -0.00096 -0.00059 1.86497 A24 1.90955 -0.00003 -0.00065 0.00076 0.00011 1.90966 A25 1.91549 -0.00037 0.00074 -0.00146 -0.00072 1.91478 A26 1.93120 0.00030 0.00056 -0.00066 -0.00010 1.93110 A27 1.93836 -0.00027 0.00043 -0.00042 0.00001 1.93837 A28 1.92997 0.00050 -0.00144 0.00302 0.00157 1.93155 A29 1.88188 -0.00004 0.00030 -0.00089 -0.00059 1.88129 A30 1.92083 -0.00004 -0.00081 0.00083 0.00001 1.92084 A31 1.90459 0.00007 0.00081 -0.00127 -0.00046 1.90412 A32 1.88690 -0.00023 0.00079 -0.00139 -0.00060 1.88630 A33 1.92428 -0.00007 0.00008 -0.00022 -0.00014 1.92414 A34 1.93390 -0.00003 0.00015 -0.00022 -0.00007 1.93383 A35 1.93161 0.00007 0.00000 0.00019 0.00019 1.93180 A36 1.89401 0.00004 -0.00019 0.00018 -0.00001 1.89401 A37 1.89052 0.00001 -0.00016 0.00018 0.00002 1.89054 A38 1.88831 -0.00002 0.00012 -0.00010 0.00002 1.88833 A39 1.98716 -0.00036 0.00042 -0.00079 -0.00037 1.98679 A40 2.13528 -0.00016 0.00103 -0.00071 0.00031 2.13559 A41 2.16069 0.00051 -0.00141 0.00146 0.00004 2.16073 A42 1.93311 -0.00022 0.00038 -0.00071 -0.00033 1.93278 A43 2.10225 0.00011 -0.00036 0.00041 0.00005 2.10231 A44 2.24771 0.00011 0.00001 0.00025 0.00026 2.24797 A45 1.99048 0.00017 -0.00049 0.00064 0.00015 1.99063 A46 2.08931 -0.00004 0.00007 -0.00008 -0.00001 2.08930 A47 2.20335 -0.00013 0.00042 -0.00056 -0.00013 2.20322 A48 2.11571 -0.00011 0.00033 -0.00046 -0.00014 2.11558 A49 2.09755 -0.00002 0.00001 -0.00001 -0.00000 2.09755 A50 2.06992 0.00013 -0.00033 0.00047 0.00014 2.07006 A51 2.11170 -0.00006 0.00019 -0.00025 -0.00006 2.11164 A52 2.09610 0.00008 -0.00016 0.00033 0.00017 2.09627 A53 2.07533 -0.00002 -0.00003 -0.00008 -0.00011 2.07522 A54 2.09287 -0.00010 0.00027 -0.00037 -0.00010 2.09277 A55 2.10091 -0.00002 0.00017 -0.00025 -0.00008 2.10083 A56 2.08939 0.00013 -0.00044 0.00063 0.00019 2.08957 A57 2.09681 -0.00023 0.00026 -0.00048 -0.00023 2.09659 A58 2.09872 0.00003 0.00032 -0.00029 0.00003 2.09875 A59 2.08765 0.00020 -0.00058 0.00077 0.00019 2.08785 A60 2.09356 -0.00011 0.00040 -0.00050 -0.00011 2.09345 A61 2.08944 0.00012 -0.00043 0.00062 0.00018 2.08962 A62 2.10019 -0.00001 0.00004 -0.00011 -0.00008 2.10011 A63 2.11066 -0.00006 0.00006 -0.00012 -0.00006 2.11059 A64 2.08022 0.00010 -0.00024 0.00045 0.00021 2.08043 A65 2.09228 -0.00004 0.00019 -0.00033 -0.00014 2.09214 A66 2.10405 -0.00002 -0.00033 0.00036 0.00003 2.10408 A67 2.13613 0.00006 0.00013 -0.00014 -0.00001 2.13612 A68 2.04251 -0.00004 0.00016 -0.00020 -0.00004 2.04247 A69 2.09287 0.00003 -0.00014 0.00014 -0.00000 2.09287 A70 2.08925 -0.00005 0.00011 -0.00016 -0.00005 2.08920 A71 2.10104 0.00002 0.00004 0.00002 0.00006 2.10110 A72 2.06975 0.00004 -0.00009 0.00009 -0.00000 2.06975 A73 2.07480 0.00004 -0.00013 0.00013 0.00000 2.07480 A74 2.13863 -0.00009 0.00022 -0.00022 0.00000 2.13863 A75 2.06204 0.00005 -0.00015 0.00014 -0.00001 2.06203 A76 2.10075 -0.00004 0.00014 -0.00011 0.00003 2.10078 A77 2.12040 -0.00001 0.00001 -0.00004 -0.00002 2.12038 A78 2.08124 -0.00001 0.00007 -0.00010 -0.00002 2.08122 A79 2.12002 0.00000 -0.00001 -0.00001 -0.00002 2.12001 A80 2.08192 0.00001 -0.00006 0.00010 0.00004 2.08196 A81 2.08083 -0.00003 0.00010 -0.00020 -0.00011 2.08072 A82 2.05320 -0.00004 0.00005 -0.00003 0.00001 2.05321 A83 2.14908 0.00006 -0.00015 0.00023 0.00007 2.14915 A84 3.13415 0.00060 0.00233 0.00719 0.00952 3.14367 A85 3.14334 -0.00006 -0.00260 0.00258 -0.00002 3.14332 D1 -0.00095 0.00006 -0.00222 0.00411 0.00189 0.00094 D2 3.12952 0.00003 -0.00048 0.00091 0.00043 3.12995 D3 0.00499 -0.00004 0.00199 -0.00362 -0.00162 0.00336 D4 -3.12188 -0.00000 0.00037 -0.00092 -0.00055 -3.12243 D5 1.22267 0.00018 0.00717 -0.00264 0.00453 1.22720 D6 -0.88312 0.00003 0.00863 -0.00505 0.00357 -0.87954 D7 -2.98538 -0.00020 0.00789 -0.00426 0.00363 -2.98175 D8 0.00932 -0.00004 0.00047 -0.00146 -0.00100 0.00832 D9 3.07189 -0.00003 0.00187 -0.00159 0.00030 3.07219 D10 -0.01108 0.00003 -0.00011 0.00083 0.00072 -0.01036 D11 -3.13863 0.00001 -0.00038 0.00074 0.00035 -3.13828 D12 -3.06480 -0.00001 -0.00183 0.00099 -0.00083 -3.06563 D13 0.09083 -0.00002 -0.00210 0.00090 -0.00120 0.08963 D14 -1.55736 -0.00003 0.00463 -0.00203 0.00259 -1.55477 D15 2.58102 0.00007 0.00487 -0.00142 0.00344 2.58446 D16 0.54096 0.00005 0.00447 -0.00110 0.00338 0.54433 D17 1.48797 -0.00003 0.00649 -0.00228 0.00421 1.49217 D18 -0.65684 0.00008 0.00673 -0.00167 0.00506 -0.65178 D19 -2.69690 0.00006 0.00633 -0.00135 0.00499 -2.69191 D20 -0.00502 0.00005 -0.00070 0.00171 0.00101 -0.00401 D21 3.12951 -0.00000 0.00024 -0.00016 0.00008 3.12959 D22 -0.00126 -0.00004 0.00065 -0.00126 -0.00061 -0.00187 D23 -3.13564 0.00002 -0.00031 0.00065 0.00034 -3.13530 D24 0.00731 0.00001 -0.00030 0.00021 -0.00009 0.00723 D25 3.13419 0.00002 -0.00001 0.00030 0.00029 3.13448 D26 -0.00339 -0.00006 0.00180 -0.00339 -0.00160 -0.00498 D27 -3.13367 -0.00002 -0.00000 -0.00012 -0.00012 -3.13379 D28 0.00742 0.00002 -0.00022 0.00053 0.00031 0.00773 D29 3.13957 0.00001 -0.00024 0.00051 0.00027 3.13984 D30 0.99322 -0.00008 0.00437 0.00176 0.00613 0.99934 D31 3.11029 0.00008 0.00314 0.00432 0.00746 3.11775 D32 -1.05083 0.00020 0.00389 0.00306 0.00695 -1.04388 D33 3.11814 -0.00013 0.00353 0.00152 0.00505 3.12319 D34 -1.04797 0.00003 0.00230 0.00408 0.00638 -1.04158 D35 1.07410 0.00016 0.00305 0.00282 0.00587 1.07997 D36 -1.07550 -0.00019 0.00385 0.00099 0.00483 -1.07067 D37 1.04157 -0.00004 0.00262 0.00355 0.00617 1.04774 D38 -3.11955 0.00009 0.00337 0.00229 0.00565 -3.11389 D39 -1.02214 0.00012 0.00218 0.00024 0.00242 -1.01972 D40 1.11565 0.00023 0.00043 0.00311 0.00353 1.11919 D41 -3.10799 0.00021 0.00075 0.00260 0.00335 -3.10465 D42 -3.13023 -0.00024 0.00365 -0.00244 0.00121 -3.12902 D43 -0.99244 -0.00013 0.00191 0.00042 0.00233 -0.99011 D44 1.06710 -0.00014 0.00223 -0.00009 0.00214 1.06924 D45 1.04039 0.00004 0.00280 -0.00070 0.00210 1.04248 D46 -3.10500 0.00015 0.00105 0.00216 0.00321 -3.10179 D47 -1.04547 0.00013 0.00137 0.00165 0.00302 -1.04244 D48 -0.03391 0.00011 0.00706 0.00048 0.00754 -0.02637 D49 -3.14054 0.00020 0.00841 -0.00011 0.00830 -3.13224 D50 2.03987 0.00016 0.00684 0.00060 0.00744 2.04731 D51 -1.06676 0.00025 0.00820 0.00001 0.00821 -1.05855 D52 -2.13427 0.00008 0.00687 0.00017 0.00704 -2.12723 D53 1.04228 0.00017 0.00823 -0.00042 0.00781 1.05009 D54 1.01468 0.00020 -0.00208 0.00266 0.00058 1.01526 D55 3.11180 0.00019 -0.00217 0.00260 0.00043 3.11223 D56 -1.07660 0.00019 -0.00192 0.00245 0.00053 -1.07608 D57 -1.12840 -0.00023 0.00003 -0.00146 -0.00144 -1.12984 D58 0.96872 -0.00024 -0.00006 -0.00152 -0.00158 0.96713 D59 3.06350 -0.00024 0.00019 -0.00167 -0.00148 3.06202 D60 3.08691 0.00004 -0.00094 0.00050 -0.00043 3.08648 D61 -1.09916 0.00003 -0.00103 0.00045 -0.00058 -1.09974 D62 0.99563 0.00003 -0.00078 0.00030 -0.00048 0.99515 D63 2.31785 -0.00001 -0.00333 -0.00245 -0.00578 2.31207 D64 -0.83598 -0.00005 -0.00139 -0.00600 -0.00739 -0.84337 D65 -1.81733 -0.00004 -0.00433 -0.00036 -0.00469 -1.82202 D66 1.31202 -0.00008 -0.00239 -0.00391 -0.00630 1.30573 D67 0.26139 -0.00011 -0.00335 -0.00226 -0.00561 0.25578 D68 -2.89245 -0.00015 -0.00141 -0.00581 -0.00721 -2.89966 D69 -0.00804 0.00002 -0.00146 0.00258 0.00112 -0.00692 D70 -3.13946 0.00004 -0.00143 0.00259 0.00116 -3.13830 D71 3.11727 -0.00002 0.00034 -0.00040 -0.00007 3.11720 D72 -0.01416 -0.00001 0.00036 -0.00039 -0.00003 -0.01419 D73 3.00592 0.00001 0.00188 -0.00089 0.00099 3.00691 D74 -0.13813 -0.00000 0.00206 -0.00124 0.00082 -0.13731 D75 -0.14636 -0.00001 0.00185 -0.00090 0.00095 -0.14541 D76 2.99278 -0.00002 0.00203 -0.00125 0.00077 2.99355 D77 3.13436 -0.00001 0.00021 -0.00030 -0.00009 3.13427 D78 -0.01834 -0.00000 0.00006 -0.00003 0.00003 -0.01831 D79 -0.00481 0.00000 0.00003 0.00005 0.00008 -0.00473 D80 3.12567 0.00001 -0.00012 0.00031 0.00020 3.12587 D81 -3.13549 0.00000 -0.00012 0.00018 0.00006 -3.13543 D82 -0.00063 -0.00000 0.00000 -0.00005 -0.00005 -0.00068 D83 0.00370 -0.00000 0.00006 -0.00016 -0.00010 0.00360 D84 3.13856 -0.00001 0.00018 -0.00039 -0.00021 3.13835 D85 0.00256 -0.00000 -0.00013 0.00010 -0.00003 0.00253 D86 3.13893 0.00001 -0.00007 0.00017 0.00010 3.13903 D87 -3.12805 -0.00001 0.00002 -0.00017 -0.00015 -3.12820 D88 0.00832 0.00000 0.00007 -0.00009 -0.00002 0.00830 D89 3.14075 0.00001 0.00010 0.00004 0.00014 3.14090 D90 0.00087 0.00000 0.00013 -0.00013 0.00001 0.00087 D91 0.00435 0.00000 0.00005 -0.00003 0.00002 0.00436 D92 -3.13554 -0.00000 0.00008 -0.00020 -0.00012 -3.13566 D93 3.14134 -0.00001 -0.00001 -0.00016 -0.00017 3.14118 D94 0.00162 -0.00000 -0.00010 0.00005 -0.00005 0.00157 D95 -0.00196 -0.00000 -0.00004 0.00001 -0.00003 -0.00199 D96 3.14150 0.00000 -0.00013 0.00022 0.00009 3.14159 D97 -0.00037 0.00001 -0.00006 0.00013 0.00008 -0.00029 D98 -3.13518 0.00001 -0.00017 0.00036 0.00019 -3.13499 D99 3.13935 -0.00000 0.00003 -0.00007 -0.00004 3.13931 D100 0.00453 0.00000 -0.00008 0.00016 0.00007 0.00461 D101 -3.10799 0.00001 -0.00019 -0.00009 -0.00028 -3.10828 D102 0.02588 0.00004 0.00023 0.00005 0.00029 0.02617 D103 0.00046 -0.00007 -0.00147 0.00047 -0.00101 -0.00055 D104 3.13433 -0.00003 -0.00105 0.00061 -0.00043 3.13390 D105 -0.01986 0.00014 0.00134 0.00037 0.00170 -0.01816 D106 3.10803 -0.00004 0.00045 -0.00040 0.00005 3.10808 D107 -3.12765 0.00022 0.00265 -0.00022 0.00244 -3.12522 D108 0.00024 0.00004 0.00176 -0.00098 0.00079 0.00102 D109 3.14025 0.00002 0.00059 -0.00033 0.00026 3.14051 D110 -0.00052 0.00005 0.00021 0.00035 0.00056 0.00004 D111 0.00643 -0.00001 0.00016 -0.00047 -0.00032 0.00611 D112 -3.13434 0.00001 -0.00022 0.00020 -0.00002 -3.13436 D113 -3.14089 0.00003 0.00048 -0.00000 0.00048 -3.14041 D114 -0.00026 -0.00000 -0.00023 0.00031 0.00008 -0.00018 D115 -0.00012 0.00001 0.00086 -0.00068 0.00018 0.00005 D116 3.14050 -0.00003 0.00014 -0.00036 -0.00022 3.14028 D117 0.00080 -0.00004 -0.00060 0.00018 -0.00042 0.00038 D118 3.13992 -0.00006 -0.00097 0.00026 -0.00072 3.13921 D119 -3.13981 -0.00000 0.00012 -0.00014 -0.00002 -3.13983 D120 -0.00069 -0.00003 -0.00025 -0.00006 -0.00032 -0.00101 D121 3.12721 -0.00016 -0.00161 -0.00009 -0.00170 3.12551 D122 -0.00088 0.00001 -0.00073 0.00066 -0.00007 -0.00095 D123 -0.01196 -0.00013 -0.00124 -0.00017 -0.00141 -0.01337 D124 -3.14006 0.00004 -0.00036 0.00058 0.00022 -3.13984 Item Value Threshold Converged? Maximum Force 0.000796 0.000002 NO RMS Force 0.000162 0.000001 NO Maximum Displacement 0.057880 0.000006 NO RMS Displacement 0.012242 0.000004 NO Predicted change in Energy=-1.700221D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.932977 8.044464 6.715107 2 9 0 -1.992561 10.817701 2.887097 3 9 0 2.363067 9.479313 -0.063499 4 8 0 1.124039 8.393362 4.435311 5 7 0 1.130842 11.203998 5.024429 6 7 0 2.230833 10.948693 5.780758 7 7 0 2.633908 12.645120 4.317635 8 7 0 -0.472159 7.344755 6.507860 9 7 0 3.667877 4.120186 12.053191 10 6 0 3.092195 11.842415 5.314135 11 6 0 1.395619 12.206531 4.160804 12 6 0 -0.055635 10.384768 5.142057 13 6 0 -0.026315 9.167629 4.183507 14 6 0 -1.317553 8.313056 4.389708 15 6 0 -1.319020 7.089820 3.472730 16 6 0 -1.444942 7.883063 5.821196 17 6 0 -2.167925 7.342916 8.077338 18 6 0 -0.857915 7.034275 7.794928 19 6 0 2.895919 4.619587 11.331112 20 6 0 0.103215 6.419798 8.711958 21 6 0 -0.201488 6.237225 10.070301 22 6 0 0.707255 5.648008 10.931244 23 6 0 1.956604 5.225913 10.448775 24 6 0 2.274062 5.406715 9.094232 25 6 0 1.355666 5.996630 8.241630 26 6 0 0.073127 9.649879 2.745633 27 6 0 1.183498 9.326738 1.964025 28 6 0 1.279158 9.806687 0.666751 29 6 0 0.304198 10.609860 0.095008 30 6 0 -0.807664 10.939625 0.863011 31 6 0 -0.901416 10.459632 2.159274 32 1 0 4.092070 11.919221 5.718877 33 1 0 0.662292 12.582106 3.459200 34 1 0 0.986252 7.967651 5.300627 35 1 0 -2.178189 8.943694 4.146732 36 1 0 -2.718511 7.184277 8.993321 37 1 0 -1.157597 6.568872 10.463293 38 1 0 0.462276 5.514029 11.979404 39 1 0 3.238737 5.081254 8.719753 40 1 0 1.599952 6.130219 7.193459 41 1 0 1.968861 8.707299 2.377960 42 1 0 0.415506 10.966592 -0.922224 43 1 0 -1.600888 11.565723 0.470694 44 1 0 -0.931988 11.007904 4.948984 45 1 0 -0.098660 10.037182 6.176791 46 1 0 -0.435883 6.474826 3.661396 47 1 0 -2.209269 6.479586 3.641447 48 1 0 -1.307835 7.394212 2.423004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.819635 0.000000 3 F 8.721031 5.428517 0.000000 4 O 4.666752 4.241176 4.791010 0.000000 5 N 5.418088 3.804348 5.511799 2.871721 0.000000 6 N 5.997706 5.121278 6.027596 3.092723 1.359115 7 N 7.609476 5.175917 5.412026 4.513424 2.198999 8 N 2.566743 5.242413 7.468440 2.818312 4.434404 9 N 9.352346 12.685209 13.313036 9.097430 10.296622 10 C 7.258777 5.726718 5.919023 4.067178 2.082885 11 C 6.525642 3.876975 5.120392 3.832670 1.349454 12 C 4.028722 3.003990 5.811006 2.420086 1.446618 13 C 4.014870 2.875680 4.882966 1.409329 2.488566 14 C 2.844155 2.997786 5.893910 2.443338 3.841232 15 C 3.745559 3.833239 5.636698 2.931608 5.033494 16 C 1.743381 4.185800 7.188782 2.963232 4.277629 17 C 1.712643 6.248478 9.558625 5.020440 5.925376 18 C 2.548014 6.299884 8.837863 4.130652 5.386781 19 C 8.186166 11.559206 12.399114 8.058102 9.286777 20 C 3.980630 7.593605 9.564320 4.819413 6.127190 21 C 4.688760 8.705580 10.944496 6.177302 7.204496 22 C 6.063836 9.935947 11.760315 7.064547 8.120279 23 C 6.767016 10.200146 11.347446 6.847456 8.114365 24 C 6.303269 9.274231 10.022875 5.652270 7.174869 25 C 4.991628 7.945085 9.061960 4.504003 6.125162 26 C 5.231705 2.377159 3.628242 2.353352 2.954143 27 C 6.415791 3.628000 2.350642 2.642344 3.590676 28 C 7.578266 4.081204 1.347330 4.027853 4.578628 29 C 7.802965 3.621334 2.354189 4.941987 5.033441 30 C 6.866290 2.348567 3.611713 4.793356 4.598380 31 C 5.542192 1.359609 4.069225 3.681343 3.590720 32 H 8.084398 6.801107 6.509875 4.784185 3.124528 33 H 6.642069 3.238622 4.992932 4.325688 2.137443 34 H 4.167374 4.777157 5.740609 0.974159 3.251328 35 H 2.823981 2.265621 6.215782 3.360186 4.102318 36 H 2.444622 7.142461 10.635583 6.082970 6.835772 37 H 4.402073 8.726309 11.475152 6.698596 7.503506 38 H 6.756010 10.808571 12.820609 8.101964 9.010794 39 H 7.133672 9.710467 9.861807 5.813644 7.455645 40 H 4.943743 7.309130 8.028836 3.599401 5.537868 41 H 6.578617 4.517286 2.590777 2.246102 3.733575 42 H 8.836289 4.509089 2.596614 5.985542 5.994227 43 H 7.291531 2.559678 4.511254 5.762577 5.322565 44 H 3.988123 2.326450 6.190231 3.365551 2.073503 45 H 3.506289 3.875327 6.731459 2.688845 2.049652 46 H 4.245515 4.677964 5.543997 2.590962 5.165033 47 H 3.524200 4.408542 6.605395 3.924755 5.948870 48 H 4.635306 3.522003 4.899578 3.310845 5.218144 6 7 8 9 10 6 N 0.000000 7 N 2.276195 0.000000 8 N 4.563245 6.522163 0.000000 9 N 9.382804 11.557786 7.634686 0.000000 10 C 1.326055 1.359182 5.861616 10.265432 0.000000 11 C 2.214495 1.322996 5.712629 11.525706 2.083537 12 C 2.440059 3.608672 3.358659 10.043570 3.473210 13 C 3.289091 4.380379 2.987351 10.052645 4.261210 14 C 4.633859 5.863960 2.477674 10.058014 5.723358 15 C 5.728818 6.870289 3.161357 10.359159 6.740680 16 C 4.786548 6.447860 1.306748 8.895950 6.043111 17 C 6.133920 8.081234 2.310603 7.762086 7.453164 18 C 5.377723 7.467662 1.379040 6.863491 6.698948 19 C 8.444309 10.661459 6.483383 1.169067 9.402754 20 C 5.799102 8.029267 2.458587 5.399895 7.062859 21 C 6.820139 9.066078 3.740438 4.835876 8.055285 22 C 7.546262 9.818932 4.882243 3.515436 8.695432 23 C 7.390251 9.648537 5.091090 2.593306 8.451757 24 C 6.457128 8.679855 4.241114 3.514728 7.508443 25 C 5.598637 7.825220 2.857331 4.836875 6.764538 26 C 3.943931 4.242671 4.445817 11.407470 4.529811 27 C 4.277277 4.319124 5.226461 11.622030 4.603802 28 C 5.325687 4.818818 6.576228 12.949644 5.387901 29 C 6.012860 5.234540 7.237977 14.015289 6.044122 30 C 5.780725 5.166000 6.700744 13.847575 5.986355 31 C 4.813036 4.683311 5.366276 12.607799 5.273914 32 H 2.099990 2.148639 6.510024 10.056262 1.081418 33 H 3.243145 2.151314 6.165318 12.429574 3.145212 34 H 3.265903 5.055666 1.993081 8.221388 4.410099 35 H 5.111706 6.073388 3.322961 10.952388 6.127183 36 H 6.999099 8.962770 3.354008 7.716049 8.306562 37 H 7.251926 9.437448 4.088676 5.639950 8.507927 38 H 8.431286 10.689769 5.844872 3.496301 9.559851 39 H 6.639308 8.772488 4.877157 3.495657 7.571856 40 H 5.060773 7.196066 2.497756 5.650977 6.195791 41 H 4.083077 4.439714 4.987101 10.841511 4.439815 42 H 6.944473 5.932528 8.313351 15.027062 6.842800 43 H 6.577203 5.822160 7.452381 14.742800 6.749853 44 H 3.270900 3.974254 4.007518 10.911882 4.125990 45 H 2.532633 4.210075 2.738297 9.150394 3.766244 46 H 5.623038 6.922919 2.976651 9.633660 6.632488 47 H 6.653125 7.869397 3.461560 10.529248 7.724205 48 H 6.035811 6.833667 4.169754 11.323314 6.892417 11 12 13 14 15 11 C 0.000000 12 C 2.527413 0.000000 13 C 3.355195 1.549550 0.000000 14 C 4.751089 2.539775 1.562085 0.000000 15 C 5.832962 3.903777 2.548251 1.528776 0.000000 16 C 5.433052 2.941076 2.518856 1.500093 2.482012 17 C 7.189773 4.725517 4.803956 3.906779 4.689041 18 C 6.710998 4.348239 4.276111 3.666344 4.347080 19 C 10.546371 8.958426 8.961719 8.920659 9.253212 20 C 7.474596 5.337642 5.298512 4.927967 5.470027 21 C 8.550177 6.442901 6.578169 6.150107 6.745646 22 C 9.451293 7.518883 7.645772 7.348063 7.862191 23 C 9.411818 7.669691 7.663073 7.547374 7.929002 24 C 8.446767 6.769652 6.599351 6.593866 6.880724 25 C 7.430855 5.554717 5.332305 5.229650 5.575968 26 C 3.207516 2.509878 1.519847 2.534575 3.003440 27 C 3.628228 3.571382 2.532798 3.628601 3.680026 28 C 4.240427 4.705764 3.805289 4.778519 4.690993 29 C 4.502360 5.064864 4.347998 5.133209 5.141452 30 C 4.163525 4.379914 3.843978 4.426787 4.679008 31 C 3.512000 3.101281 2.555893 3.123427 3.640769 32 H 3.127457 4.459903 5.185529 6.635898 7.592641 33 H 1.082161 2.859322 3.557731 4.796918 5.838749 34 H 4.408500 2.636878 1.926966 2.501319 3.070191 35 H 4.839257 2.751836 2.163807 1.094274 2.151581 36 H 8.093350 5.671533 5.857979 4.942679 5.696001 37 H 8.833090 6.640101 6.889779 6.321092 7.011806 38 H 10.333984 8.410806 8.623429 8.282864 8.832873 39 H 8.657406 7.195837 6.923624 7.067788 7.234552 40 H 6.794138 5.005038 4.574977 4.597568 4.825459 41 H 3.968849 3.814803 2.729951 3.873380 3.824255 42 H 5.323086 6.110319 5.431387 6.185578 6.111757 43 H 4.796519 5.060049 4.692027 5.100862 5.396794 44 H 2.734170 1.092506 2.189249 2.779147 4.204819 45 H 3.317099 1.092402 2.175900 2.766221 4.181886 46 H 6.037901 4.198166 2.773362 2.164919 1.092586 47 H 6.786961 4.705360 3.504953 2.171788 1.092425 48 H 5.786797 4.231392 2.808322 2.170781 1.093025 16 17 18 19 20 16 C 0.000000 17 C 2.429947 0.000000 18 C 2.227254 1.375188 0.000000 19 C 7.736441 6.606518 5.694434 0.000000 20 C 3.590883 2.532384 1.463659 4.230830 0.000000 21 C 4.723331 3.010204 2.498701 3.714879 1.404021 22 C 5.978296 4.391373 3.769347 2.451080 2.426058 23 C 6.328147 5.207414 4.270198 1.424241 2.806589 24 C 5.538597 4.951181 3.761173 2.451511 2.425911 25 C 4.154580 3.775602 2.485194 3.716655 1.403179 26 C 3.858142 6.226674 5.762257 10.343232 6.784642 27 C 4.885761 7.248461 6.589551 10.622240 7.426434 28 C 6.139165 8.536354 7.941301 11.968647 8.807906 29 C 6.579068 8.972285 8.568785 12.994246 9.583780 30 C 5.859376 8.175153 7.956491 12.776562 9.102994 31 C 4.510410 6.807455 6.595117 11.517313 7.763196 32 H 6.852703 8.105088 7.257757 9.285075 7.423823 33 H 5.665727 7.535678 7.203332 11.417434 8.116531 34 H 2.487740 4.248441 3.239395 7.157033 3.848738 35 H 2.113390 4.244085 4.324157 9.801010 5.693518 36 H 3.488934 1.080433 2.218212 6.600358 2.936960 37 H 4.833087 2.704199 2.725176 4.580810 2.163110 38 H 6.868285 5.048654 4.643694 2.672626 3.409626 39 H 6.179694 5.895745 4.631647 2.673921 3.409290 40 H 3.771862 4.055709 2.687041 4.591483 2.151724 41 H 4.918260 7.173385 6.335078 9.885735 6.988049 42 H 7.644811 10.039784 9.647459 14.020741 10.657783 43 H 6.497244 8.718639 8.644677 13.653526 9.864226 44 H 3.284586 4.974563 4.888212 9.807906 6.023483 45 H 2.564986 3.892686 3.494608 8.055114 4.421910 46 H 2.768767 4.822250 4.192516 8.565475 5.079551 47 H 2.702823 4.519312 4.402868 9.415599 5.573262 48 H 3.435910 5.719604 5.402736 10.233498 6.518549 21 22 23 24 25 21 C 0.000000 22 C 1.383551 0.000000 23 C 2.413163 1.404213 0.000000 24 C 2.787617 2.426463 1.402946 0.000000 25 C 2.413846 2.788548 2.413839 1.385056 0.000000 26 C 8.085319 9.133528 9.080604 7.946903 6.722880 27 C 8.784930 9.704169 9.455445 8.209492 7.108276 28 C 10.166618 11.089703 10.822681 9.558872 8.479457 29 C 10.903308 11.925035 11.786341 10.580128 9.420984 30 C 10.356361 11.474560 11.496719 10.385717 9.140964 31 C 8.994608 10.133460 10.211559 9.149277 7.874507 32 H 8.345934 8.829149 8.469506 7.557176 6.994946 33 H 9.203819 10.193880 10.229515 9.264860 8.168286 34 H 5.211036 6.096101 5.912880 4.754818 3.559620 35 H 6.805953 8.075701 8.404413 7.537275 6.159668 36 H 2.896929 4.225108 5.273541 5.300537 4.309810 37 H 1.085623 2.131817 3.391459 3.873141 3.402901 38 H 2.146688 1.084714 2.158437 3.408563 3.873242 39 H 3.872390 3.408857 2.157385 1.084785 2.147667 40 H 3.396007 3.873045 3.397360 2.142620 1.084521 41 H 8.365632 9.171128 8.789668 7.489681 6.488942 42 H 11.982621 12.995275 12.830823 11.605855 10.467122 43 H 11.068138 12.238055 12.345487 11.283352 10.007171 44 H 7.037109 8.197747 8.486642 7.670408 6.417768 45 H 5.441476 6.520673 6.754426 5.965106 4.764943 46 H 6.417591 7.405477 7.304266 6.164444 4.941343 47 H 6.739444 7.895492 8.078732 7.140321 5.839837 48 H 7.813052 8.916276 8.931466 7.828500 6.550105 26 27 28 29 30 26 C 0.000000 27 C 1.395799 0.000000 28 C 2.408495 1.386514 0.000000 29 C 2.828563 2.431624 1.386551 0.000000 30 C 2.446120 2.788972 2.382623 1.390975 0.000000 31 C 1.396155 2.380848 2.721922 2.395259 1.385453 32 H 5.490172 5.411069 6.156237 6.905816 6.967527 33 H 3.074775 3.620031 3.985128 3.916091 3.405688 34 H 3.192441 3.608176 4.994062 5.877494 5.634110 35 H 2.744121 4.026397 4.980790 5.035357 4.079817 36 H 7.273654 8.320266 9.601570 10.002568 9.157287 37 H 8.400570 9.237105 10.601578 11.223536 10.554210 38 H 10.125178 10.740798 12.127256 12.931796 12.434791 39 H 8.159874 8.239418 9.540467 10.656605 10.602937 40 H 5.873871 6.143138 7.497816 8.493183 8.306718 41 H 2.148824 1.082516 2.147691 3.406275 3.871361 42 H 3.912050 3.407252 2.148515 1.083701 2.164241 43 H 3.412936 3.872454 3.380431 2.164294 1.084028 44 H 2.776552 4.026361 4.966851 5.024706 4.088434 45 H 3.457219 4.460500 5.684369 6.121956 5.436299 46 H 3.343453 3.692813 4.796932 5.510476 5.282387 47 H 4.007814 4.736126 5.664586 5.996158 5.438395 48 H 2.664429 3.186230 3.949302 4.284695 3.905599 31 32 33 34 35 31 C 0.000000 32 H 6.303656 0.000000 33 H 2.939368 4.160401 0.000000 34 H 4.431857 5.043406 4.978855 0.000000 35 H 2.806815 7.116288 4.666806 3.506825 0.000000 36 H 7.793201 8.917718 8.437587 5.289134 5.184295 37 H 9.173897 8.871005 9.408948 5.762447 6.824978 38 H 11.079423 9.664165 11.072109 7.134485 8.949045 39 H 9.439688 7.516064 9.517051 5.009531 8.073045 40 H 7.095328 6.472834 7.513370 2.708431 5.610039 41 H 3.370012 5.097665 4.229696 3.170896 4.514694 42 H 3.389236 7.650415 4.676287 6.931325 6.042656 43 H 2.136352 7.751010 3.884094 6.554973 4.552095 44 H 2.843241 5.163758 2.690594 3.611985 2.541179 45 H 4.118656 4.616706 3.800130 2.495527 3.105044 46 H 4.283897 7.374078 6.208522 2.634022 3.060473 47 H 4.443881 8.579756 6.746838 3.895969 2.515573 48 H 3.103470 7.778011 5.645294 3.724564 2.475813 36 37 38 39 40 36 H 0.000000 37 H 2.230694 0.000000 38 H 4.671598 2.456680 0.000000 39 H 6.323476 4.957892 4.303644 0.000000 40 H 4.795796 4.299803 4.957749 2.472958 0.000000 41 H 8.249488 8.928619 10.230079 7.414792 5.474164 42 H 11.065532 12.306283 14.006593 11.643692 9.521435 43 H 9.647866 11.181103 13.165488 11.554968 9.218766 44 H 5.845379 7.082621 9.030695 8.169384 5.936345 45 H 4.789105 5.614679 7.378609 6.493542 4.379869 46 H 5.843213 6.840726 8.421347 6.405611 4.091314 47 H 5.422036 6.903012 8.808575 7.577949 5.220059 48 H 6.723328 8.083935 9.899150 8.103712 5.728014 41 42 43 44 45 41 H 0.000000 42 H 4.290516 0.000000 43 H 4.954933 2.522900 0.000000 44 H 4.507535 6.023996 4.562200 0.000000 45 H 4.524859 7.178035 6.095300 1.773203 0.000000 46 H 3.523341 6.473824 6.120053 4.738439 4.373936 47 H 4.900599 6.917352 6.024333 4.883315 4.851714 48 H 3.530292 5.188676 4.615073 4.424998 4.747453 46 47 48 46 H 0.000000 47 H 1.773505 0.000000 48 H 1.771775 1.770233 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): 0.2370221 0.0714287 0.0647303 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 3122.9032765735 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-12668.chk" B after Tr= -0.012882 0.002238 -0.001610 Rot= 1.000000 -0.000039 -0.000139 0.000305 Ang= -0.04 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2259. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 1107 591. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2259. Iteration 1 A^-1*A deviation from orthogonality is 3.87D-15 for 1362 731. Error on total polarization charges = 0.00863 SCF Done: E(RM06L) = -1795.28574703 A.U. after 10 cycles NFock= 10 Conv=0.29D-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 0.000043184 0.000084033 0.000149427 2 9 -0.000011853 0.000086227 0.000027102 3 9 -0.000132526 0.000046966 0.000092652 4 8 -0.000117738 -0.000079948 -0.000006349 5 7 -0.000160623 -0.000166815 0.000070826 6 7 -0.000001793 0.000114439 -0.000220054 7 7 -0.000113853 -0.000132367 0.000067569 8 7 0.000134453 -0.000062690 -0.000033602 9 7 0.000000219 0.000005320 0.000147484 10 6 0.000333916 0.000032139 0.000141658 11 6 -0.000022199 0.000231865 -0.000124522 12 6 -0.000005000 0.000243551 0.000083019 13 6 0.000295459 -0.000125370 0.000151589 14 6 -0.000254065 -0.000165695 -0.000032217 15 6 0.000010259 0.000021693 -0.000049700 16 6 0.000013459 -0.000050346 -0.000016813 17 6 -0.000062509 -0.000064548 0.000103492 18 6 -0.000105235 0.000143848 -0.000080454 19 6 -0.000034028 0.000024096 -0.000366596 20 6 -0.000094270 0.000040192 0.000019214 21 6 -0.000075717 -0.000010286 0.000197221 22 6 -0.000181420 0.000067184 0.000080427 23 6 0.000012617 0.000004056 0.000113622 24 6 0.000088047 0.000004394 -0.000144782 25 6 0.000233957 -0.000101230 -0.000039748 26 6 -0.000004728 0.000065487 0.000011331 27 6 -0.000044486 0.000040768 -0.000001839 28 6 0.000284641 -0.000113834 -0.000196421 29 6 -0.000175379 0.000085439 0.000117002 30 6 0.000001292 0.000039211 -0.000063299 31 6 0.000095764 -0.000151521 -0.000108822 32 1 0.000000073 -0.000002004 0.000014784 33 1 -0.000047507 -0.000058635 0.000069435 34 1 -0.000011658 0.000106767 -0.000112262 35 1 0.000048887 -0.000143187 0.000023185 36 1 -0.000024253 -0.000036834 0.000007909 37 1 0.000043724 -0.000024571 0.000009712 38 1 -0.000049669 0.000016910 0.000003141 39 1 0.000030449 0.000003654 -0.000049800 40 1 0.000028397 -0.000011045 0.000001497 41 1 0.000005204 -0.000011694 0.000015363 42 1 0.000015684 -0.000003506 -0.000014289 43 1 0.000014949 -0.000008800 0.000007351 44 1 0.000041286 -0.000091578 0.000009229 45 1 -0.000106190 0.000040351 -0.000040995 46 1 0.000009863 0.000009395 0.000015853 47 1 0.000055859 0.000061632 -0.000004126 48 1 -0.000004943 -0.000003110 -0.000044408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366596 RMS 0.000103090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000252407 RMS 0.000065808 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= -1.74D-05 DEPred=-1.70D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.59D-02 DXNew= 7.1352D-01 1.0773D-01 Trust test= 1.02D+00 RLast= 3.59D-02 DXMaxT set to 4.24D-01 ITU= 1 0 1 1 -1 1 0 Eigenvalues --- 0.00109 0.00370 0.00403 0.00752 0.00812 Eigenvalues --- 0.01059 0.01233 0.01308 0.01509 0.01601 Eigenvalues --- 0.01689 0.01735 0.01804 0.01893 0.02032 Eigenvalues --- 0.02049 0.02062 0.02124 0.02133 0.02154 Eigenvalues --- 0.02159 0.02173 0.02174 0.02201 0.02208 Eigenvalues --- 0.02211 0.02217 0.02230 0.02236 0.02245 Eigenvalues --- 0.02256 0.02259 0.02320 0.02401 0.02436 Eigenvalues --- 0.02488 0.02593 0.03978 0.04423 0.04709 Eigenvalues --- 0.04998 0.05401 0.05433 0.05601 0.05641 Eigenvalues --- 0.05909 0.07069 0.08172 0.09526 0.12629 Eigenvalues --- 0.15741 0.15972 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16009 0.16063 0.16309 0.17697 Eigenvalues --- 0.18614 0.18910 0.21003 0.21611 0.22035 Eigenvalues --- 0.22379 0.22917 0.23326 0.23484 0.23704 Eigenvalues --- 0.23933 0.24363 0.24609 0.24918 0.24980 Eigenvalues --- 0.24997 0.24999 0.25132 0.25303 0.25602 Eigenvalues --- 0.26593 0.28397 0.29552 0.29571 0.30147 Eigenvalues --- 0.30648 0.32860 0.33793 0.34420 0.34456 Eigenvalues --- 0.34516 0.34590 0.34677 0.35033 0.35284 Eigenvalues --- 0.35392 0.35423 0.35440 0.35505 0.35538 Eigenvalues --- 0.35682 0.35724 0.35932 0.36129 0.36616 Eigenvalues --- 0.38524 0.39138 0.41442 0.41927 0.42275 Eigenvalues --- 0.43098 0.43157 0.44336 0.45151 0.46375 Eigenvalues --- 0.46461 0.46666 0.46749 0.46933 0.47215 Eigenvalues --- 0.47729 0.48041 0.49002 0.49463 0.51179 Eigenvalues --- 0.52160 0.53103 0.53583 0.55446 0.58507 Eigenvalues --- 0.63022 0.64621 1.22416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-2.83238058D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.77923 -0.12190 0.20716 -0.56758 -0.10745 RFO-DIIS coefs: -0.02688 -0.16259 Iteration 1 RMS(Cart)= 0.02574679 RMS(Int)= 0.00014532 Iteration 2 RMS(Cart)= 0.00023419 RMS(Int)= 0.00000394 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29451 0.00013 -0.00174 0.00103 -0.00071 3.29381 R2 3.23643 -0.00006 0.00074 -0.00054 0.00020 3.23663 R3 2.56929 0.00005 0.00065 -0.00020 0.00045 2.56974 R4 2.54609 -0.00017 -0.00045 -0.00005 -0.00050 2.54559 R5 2.66325 -0.00014 -0.00023 -0.00027 -0.00049 2.66276 R6 1.84089 -0.00014 0.00022 -0.00031 -0.00008 1.84081 R7 2.56835 0.00006 -0.00075 0.00055 -0.00020 2.56816 R8 2.55010 0.00006 0.00053 -0.00022 0.00031 2.55041 R9 2.73371 0.00001 -0.00133 0.00075 -0.00058 2.73313 R10 2.50588 0.00003 0.00023 -0.00001 0.00022 2.50610 R11 2.56848 0.00004 -0.00041 0.00026 -0.00016 2.56832 R12 2.50010 0.00006 -0.00110 0.00078 -0.00032 2.49978 R13 2.46940 0.00000 0.00011 0.00007 0.00019 2.46958 R14 2.60601 0.00004 -0.00049 0.00041 -0.00008 2.60593 R15 2.20922 0.00009 -0.00037 0.00025 -0.00013 2.20909 R16 2.04358 0.00001 -0.00003 0.00009 0.00006 2.04365 R17 2.04499 -0.00004 0.00039 -0.00029 0.00010 2.04509 R18 2.92822 0.00019 -0.00187 0.00174 -0.00013 2.92810 R19 2.06454 -0.00009 0.00091 -0.00071 0.00020 2.06474 R20 2.06434 -0.00005 0.00082 -0.00059 0.00023 2.06457 R21 2.95191 0.00023 -0.00161 0.00219 0.00058 2.95250 R22 2.87209 0.00014 -0.00034 0.00049 0.00015 2.87224 R23 2.88897 -0.00003 0.00015 -0.00019 -0.00004 2.88893 R24 2.83477 0.00010 -0.00123 0.00128 0.00005 2.83482 R25 2.06788 -0.00012 0.00064 -0.00067 -0.00003 2.06784 R26 2.06469 0.00000 -0.00002 0.00001 -0.00001 2.06468 R27 2.06438 -0.00008 0.00040 -0.00045 -0.00005 2.06433 R28 2.06552 0.00004 -0.00020 0.00025 0.00005 2.06557 R29 2.59873 -0.00001 0.00025 -0.00020 0.00005 2.59878 R30 2.04172 0.00003 -0.00008 0.00012 0.00005 2.04177 R31 2.76591 -0.00004 0.00008 -0.00016 -0.00008 2.76584 R32 2.69143 -0.00017 0.00108 -0.00097 0.00010 2.69153 R33 2.65321 0.00013 -0.00075 0.00069 -0.00006 2.65316 R34 2.65162 0.00024 -0.00114 0.00115 0.00001 2.65163 R35 2.61453 -0.00014 0.00033 -0.00051 -0.00017 2.61436 R36 2.05153 -0.00004 0.00040 -0.00031 0.00009 2.05162 R37 2.65358 0.00021 -0.00090 0.00095 0.00005 2.65363 R38 2.04981 0.00001 0.00009 0.00001 0.00010 2.04991 R39 2.65118 0.00011 -0.00064 0.00057 -0.00007 2.65111 R40 2.61738 -0.00015 0.00043 -0.00057 -0.00014 2.61723 R41 2.04995 0.00004 -0.00005 0.00017 0.00011 2.05006 R42 2.04945 0.00000 0.00009 -0.00005 0.00004 2.04949 R43 2.63768 0.00004 -0.00035 0.00025 -0.00010 2.63757 R44 2.63835 -0.00001 0.00003 -0.00009 -0.00005 2.63830 R45 2.62013 0.00007 -0.00010 0.00023 0.00013 2.62026 R46 2.04566 0.00002 -0.00020 0.00015 -0.00006 2.04560 R47 2.62020 0.00009 -0.00037 0.00038 0.00001 2.62021 R48 2.62856 -0.00009 0.00039 -0.00038 0.00001 2.62857 R49 2.04790 0.00001 -0.00009 0.00008 -0.00001 2.04789 R50 2.61813 -0.00000 -0.00025 0.00009 -0.00016 2.61797 R51 2.04852 -0.00002 0.00018 -0.00015 0.00004 2.04855 A1 1.55943 0.00008 -0.00055 0.00086 0.00031 1.55974 A2 1.85807 -0.00009 0.00254 -0.00236 0.00018 1.85825 A3 1.91441 -0.00010 0.00071 -0.00099 -0.00028 1.91413 A4 2.10851 0.00013 0.00273 -0.00005 0.00267 2.11118 A5 2.25710 -0.00003 -0.00304 0.00097 -0.00209 2.25501 A6 1.77552 0.00020 -0.00164 0.00209 0.00046 1.77598 A7 1.77901 0.00016 -0.00103 0.00150 0.00047 1.77949 A8 1.95513 -0.00008 0.00029 -0.00030 0.00000 1.95513 A9 2.02306 -0.00022 0.00172 -0.00229 -0.00057 2.02249 A10 2.11385 0.00010 -0.00097 0.00111 0.00014 2.11400 A11 2.14624 0.00012 -0.00075 0.00117 0.00043 2.14667 A12 1.93271 -0.00004 0.00024 -0.00031 -0.00007 1.93265 A13 2.14099 -0.00007 0.00054 -0.00085 -0.00031 2.14068 A14 2.20939 0.00011 -0.00074 0.00114 0.00039 2.20978 A15 1.95952 0.00006 0.00137 0.00006 0.00143 1.96095 A16 1.89708 -0.00002 -0.00281 0.00085 -0.00196 1.89512 A17 1.86451 0.00005 0.00171 0.00021 0.00192 1.86643 A18 1.93250 -0.00001 -0.00057 0.00007 -0.00050 1.93200 A19 1.91427 -0.00005 -0.00126 0.00020 -0.00107 1.91321 A20 1.89366 -0.00002 0.00166 -0.00144 0.00022 1.89389 A21 1.91394 0.00008 -0.00123 0.00137 0.00014 1.91408 A22 1.92898 -0.00005 -0.00011 0.00054 0.00042 1.92940 A23 1.86497 -0.00004 0.00082 -0.00133 -0.00051 1.86446 A24 1.90966 -0.00003 -0.00122 0.00085 -0.00037 1.90929 A25 1.91478 -0.00001 0.00165 -0.00076 0.00090 1.91568 A26 1.93110 0.00006 0.00015 -0.00071 -0.00056 1.93053 A27 1.93837 -0.00008 0.00069 -0.00071 -0.00003 1.93834 A28 1.93155 -0.00007 -0.00216 0.00232 0.00016 1.93170 A29 1.88129 0.00007 -0.00015 -0.00043 -0.00058 1.88072 A30 1.92084 0.00015 -0.00204 0.00193 -0.00011 1.92074 A31 1.90412 -0.00003 0.00188 -0.00162 0.00026 1.90438 A32 1.88630 -0.00004 0.00195 -0.00164 0.00030 1.88660 A33 1.92414 -0.00003 -0.00050 -0.00000 -0.00050 1.92363 A34 1.93383 -0.00003 0.00068 -0.00058 0.00009 1.93392 A35 1.93180 0.00003 0.00017 0.00020 0.00037 1.93217 A36 1.89401 0.00002 -0.00028 0.00024 -0.00003 1.89397 A37 1.89054 0.00001 -0.00061 0.00040 -0.00022 1.89032 A38 1.88833 -0.00000 0.00052 -0.00024 0.00029 1.88862 A39 1.98679 -0.00004 0.00069 -0.00076 -0.00008 1.98671 A40 2.13559 0.00004 0.00281 -0.00102 0.00178 2.13737 A41 2.16073 0.00000 -0.00344 0.00178 -0.00167 2.15907 A42 1.93278 -0.00011 0.00057 -0.00095 -0.00039 1.93239 A43 2.10231 0.00005 -0.00057 0.00054 -0.00003 2.10228 A44 2.24797 0.00006 0.00002 0.00040 0.00042 2.24839 A45 1.99063 0.00016 -0.00099 0.00114 0.00015 1.99077 A46 2.08930 -0.00009 0.00008 -0.00033 -0.00025 2.08905 A47 2.20322 -0.00007 0.00092 -0.00082 0.00010 2.20331 A48 2.11558 -0.00004 0.00075 -0.00063 0.00012 2.11570 A49 2.09755 -0.00006 0.00004 -0.00021 -0.00018 2.09737 A50 2.07006 0.00010 -0.00078 0.00084 0.00006 2.07011 A51 2.11164 -0.00007 0.00043 -0.00050 -0.00007 2.11157 A52 2.09627 0.00006 -0.00044 0.00060 0.00016 2.09644 A53 2.07522 0.00000 0.00001 -0.00010 -0.00009 2.07513 A54 2.09277 -0.00006 0.00081 -0.00067 0.00014 2.09291 A55 2.10083 -0.00002 0.00053 -0.00052 0.00001 2.10084 A56 2.08957 0.00008 -0.00134 0.00119 -0.00015 2.08943 A57 2.09659 -0.00002 0.00071 -0.00046 0.00025 2.09683 A58 2.09875 -0.00013 0.00097 -0.00104 -0.00007 2.09868 A59 2.08785 0.00015 -0.00168 0.00150 -0.00018 2.08767 A60 2.09345 -0.00010 0.00121 -0.00106 0.00015 2.09360 A61 2.08962 0.00009 -0.00133 0.00118 -0.00014 2.08948 A62 2.10011 0.00001 0.00011 -0.00012 -0.00001 2.10010 A63 2.11059 -0.00002 0.00001 -0.00010 -0.00009 2.11050 A64 2.08043 0.00004 -0.00065 0.00066 0.00001 2.08044 A65 2.09214 -0.00002 0.00064 -0.00056 0.00008 2.09222 A66 2.10408 -0.00001 -0.00049 0.00025 -0.00024 2.10383 A67 2.13612 0.00008 0.00002 0.00023 0.00024 2.13636 A68 2.04247 -0.00007 0.00045 -0.00044 0.00001 2.04247 A69 2.09287 0.00004 -0.00032 0.00033 0.00001 2.09288 A70 2.08920 -0.00003 -0.00010 -0.00017 -0.00027 2.08893 A71 2.10110 -0.00001 0.00042 -0.00016 0.00026 2.10136 A72 2.06975 0.00004 0.00012 0.00008 0.00020 2.06995 A73 2.07480 0.00004 -0.00040 0.00032 -0.00007 2.07472 A74 2.13863 -0.00007 0.00028 -0.00040 -0.00012 2.13851 A75 2.06203 0.00004 -0.00016 0.00026 0.00009 2.06212 A76 2.10078 -0.00004 -0.00004 -0.00017 -0.00021 2.10057 A77 2.12038 -0.00000 0.00021 -0.00009 0.00012 2.12049 A78 2.08122 -0.00001 0.00009 -0.00016 -0.00007 2.08114 A79 2.12001 0.00000 0.00022 -0.00006 0.00015 2.12016 A80 2.08196 0.00001 -0.00031 0.00023 -0.00008 2.08188 A81 2.08072 0.00000 0.00017 -0.00015 0.00002 2.08074 A82 2.05321 -0.00007 0.00017 -0.00030 -0.00013 2.05308 A83 2.14915 0.00007 -0.00033 0.00042 0.00008 2.14923 A84 3.14367 -0.00025 0.00531 -0.01572 -0.01041 3.13326 A85 3.14332 -0.00006 -0.00215 -0.00028 -0.00242 3.14090 D1 0.00094 -0.00004 -0.00167 0.00020 -0.00147 -0.00053 D2 3.12995 0.00001 0.00122 0.00039 0.00162 3.13157 D3 0.00336 0.00004 0.00116 0.00028 0.00144 0.00480 D4 -3.12243 0.00003 -0.00002 0.00108 0.00106 -3.12137 D5 1.22720 -0.00002 0.01424 -0.00557 0.00868 1.23588 D6 -0.87954 -0.00000 0.01664 -0.00786 0.00878 -0.87076 D7 -2.98175 -0.00002 0.01603 -0.00649 0.00953 -2.97222 D8 0.00832 -0.00000 -0.00030 -0.00071 -0.00102 0.00730 D9 3.07219 -0.00000 0.00412 -0.00164 0.00252 3.07471 D10 -0.01036 0.00000 0.00082 0.00025 0.00107 -0.00929 D11 -3.13828 0.00001 -0.00146 0.00161 0.00015 -3.13813 D12 -3.06563 -0.00001 -0.00451 0.00135 -0.00314 -3.06877 D13 0.08963 0.00000 -0.00679 0.00271 -0.00406 0.08557 D14 -1.55477 0.00007 0.01234 0.00117 0.01350 -1.54127 D15 2.58446 0.00005 0.01413 0.00044 0.01457 2.59903 D16 0.54433 0.00007 0.01270 0.00158 0.01429 0.55862 D17 1.49217 0.00007 0.01804 -0.00007 0.01797 1.51014 D18 -0.65178 0.00005 0.01983 -0.00079 0.01903 -0.63275 D19 -2.69191 0.00007 0.01840 0.00035 0.01875 -2.67316 D20 -0.00401 -0.00000 -0.00031 0.00101 0.00070 -0.00331 D21 3.12959 -0.00000 0.00060 -0.00031 0.00029 3.12988 D22 -0.00187 0.00000 0.00079 -0.00088 -0.00010 -0.00197 D23 -3.13530 0.00000 -0.00014 0.00046 0.00032 -3.13498 D24 0.00723 -0.00000 -0.00094 0.00035 -0.00058 0.00664 D25 3.13448 -0.00002 0.00147 -0.00110 0.00038 3.13486 D26 -0.00498 0.00002 0.00168 -0.00063 0.00106 -0.00393 D27 -3.13379 -0.00003 -0.00131 -0.00079 -0.00210 -3.13589 D28 0.00773 0.00001 -0.00078 0.00087 0.00009 0.00782 D29 3.13984 -0.00001 -0.00029 -0.00043 -0.00072 3.13912 D30 0.99934 0.00004 0.01626 0.00099 0.01725 1.01660 D31 3.11775 0.00001 0.01456 0.00306 0.01763 3.13538 D32 -1.04388 0.00005 0.01502 0.00225 0.01726 -1.02662 D33 3.12319 0.00004 0.01319 0.00218 0.01537 3.13856 D34 -1.04158 0.00002 0.01149 0.00425 0.01575 -1.02584 D35 1.07997 0.00006 0.01195 0.00344 0.01538 1.09535 D36 -1.07067 -0.00002 0.01409 0.00056 0.01466 -1.05602 D37 1.04774 -0.00005 0.01239 0.00263 0.01503 1.06277 D38 -3.11389 -0.00001 0.01285 0.00182 0.01466 -3.09923 D39 -1.01972 -0.00001 0.00420 -0.00045 0.00374 -1.01598 D40 1.11919 0.00009 0.00055 0.00314 0.00369 1.12288 D41 -3.10465 0.00004 0.00159 0.00221 0.00380 -3.10084 D42 -3.12902 -0.00005 0.00659 -0.00305 0.00354 -3.12548 D43 -0.99011 0.00004 0.00294 0.00055 0.00349 -0.98662 D44 1.06924 -0.00001 0.00399 -0.00039 0.00360 1.07284 D45 1.04248 -0.00005 0.00523 -0.00221 0.00302 1.04550 D46 -3.10179 0.00004 0.00159 0.00138 0.00297 -3.09882 D47 -1.04244 -0.00001 0.00263 0.00045 0.00308 -1.03936 D48 -0.02637 -0.00001 0.00940 -0.00086 0.00854 -0.01783 D49 -3.13224 -0.00001 0.01046 -0.00224 0.00822 -3.12402 D50 2.04731 0.00005 0.00930 -0.00040 0.00891 2.05622 D51 -1.05855 0.00005 0.01036 -0.00178 0.00858 -1.04997 D52 -2.12723 0.00004 0.00895 -0.00028 0.00867 -2.11856 D53 1.05009 0.00004 0.01001 -0.00166 0.00834 1.05843 D54 1.01526 -0.00001 -0.00556 0.00407 -0.00149 1.01377 D55 3.11223 -0.00002 -0.00579 0.00400 -0.00180 3.11043 D56 -1.07608 -0.00002 -0.00458 0.00345 -0.00113 -1.07721 D57 -1.12984 0.00003 -0.00185 0.00026 -0.00159 -1.13143 D58 0.96713 0.00002 -0.00209 0.00019 -0.00190 0.96523 D59 3.06202 0.00001 -0.00088 -0.00036 -0.00124 3.06078 D60 3.08648 0.00001 -0.00415 0.00210 -0.00205 3.08443 D61 -1.09974 -0.00000 -0.00438 0.00202 -0.00236 -1.10210 D62 0.99515 -0.00000 -0.00317 0.00148 -0.00170 0.99345 D63 2.31207 -0.00005 -0.01557 -0.00384 -0.01942 2.29265 D64 -0.84337 0.00001 -0.01235 -0.00365 -0.01601 -0.85938 D65 -1.82202 -0.00009 -0.01760 -0.00183 -0.01942 -1.84145 D66 1.30573 -0.00003 -0.01438 -0.00164 -0.01602 1.28971 D67 0.25578 -0.00006 -0.01533 -0.00366 -0.01899 0.23679 D68 -2.89966 -0.00001 -0.01211 -0.00347 -0.01558 -2.91524 D69 -0.00692 -0.00004 -0.00049 -0.00070 -0.00119 -0.00811 D70 -3.13830 -0.00002 -0.00100 0.00069 -0.00032 -3.13862 D71 3.11720 -0.00002 0.00081 -0.00159 -0.00078 3.11642 D72 -0.01419 -0.00000 0.00029 -0.00020 0.00010 -0.01409 D73 3.00691 0.00001 0.00454 -0.00133 0.00320 3.01011 D74 -0.13731 0.00000 0.00464 -0.00172 0.00292 -0.13439 D75 -0.14541 -0.00002 0.00507 -0.00279 0.00228 -0.14313 D76 2.99355 -0.00002 0.00518 -0.00318 0.00200 2.99555 D77 3.13427 -0.00001 0.00001 -0.00036 -0.00035 3.13392 D78 -0.01831 -0.00000 -0.00048 0.00009 -0.00039 -0.01871 D79 -0.00473 -0.00000 -0.00009 0.00003 -0.00006 -0.00480 D80 3.12587 0.00000 -0.00059 0.00047 -0.00011 3.12576 D81 -3.13543 0.00000 0.00014 0.00022 0.00037 -3.13506 D82 -0.00068 0.00000 0.00032 -0.00003 0.00030 -0.00039 D83 0.00360 0.00000 0.00025 -0.00016 0.00009 0.00369 D84 3.13835 -0.00000 0.00043 -0.00041 0.00002 3.13837 D85 0.00253 -0.00000 -0.00021 0.00009 -0.00012 0.00241 D86 3.13903 0.00000 -0.00007 0.00028 0.00020 3.13923 D87 -3.12820 -0.00000 0.00027 -0.00035 -0.00008 -3.12828 D88 0.00830 0.00000 0.00041 -0.00017 0.00024 0.00855 D89 3.14090 0.00001 0.00043 0.00016 0.00059 3.14149 D90 0.00087 0.00000 0.00038 -0.00009 0.00028 0.00116 D91 0.00436 0.00000 0.00029 -0.00001 0.00027 0.00464 D92 -3.13566 -0.00000 0.00023 -0.00027 -0.00004 -3.13570 D93 3.14118 -0.00001 -0.00028 -0.00029 -0.00057 3.14061 D94 0.00157 -0.00000 -0.00049 0.00003 -0.00046 0.00110 D95 -0.00199 -0.00000 -0.00023 -0.00003 -0.00026 -0.00224 D96 3.14159 -0.00000 -0.00043 0.00028 -0.00015 3.14144 D97 -0.00029 0.00000 -0.00009 0.00016 0.00008 -0.00021 D98 -3.13499 0.00000 -0.00026 0.00041 0.00015 -3.13484 D99 3.13931 -0.00000 0.00012 -0.00016 -0.00003 3.13928 D100 0.00461 -0.00000 -0.00006 0.00009 0.00004 0.00464 D101 -3.10828 -0.00000 -0.00158 0.00016 -0.00143 -3.10971 D102 0.02617 0.00000 -0.00143 0.00034 -0.00109 0.02508 D103 -0.00055 -0.00000 -0.00259 0.00148 -0.00111 -0.00166 D104 3.13390 0.00000 -0.00243 0.00166 -0.00078 3.13312 D105 -0.01816 0.00005 0.00198 0.00147 0.00344 -0.01471 D106 3.10808 -0.00001 0.00227 -0.00103 0.00124 3.10933 D107 -3.12522 0.00005 0.00301 0.00012 0.00313 -3.12208 D108 0.00102 -0.00001 0.00331 -0.00238 0.00093 0.00196 D109 3.14051 0.00000 0.00103 -0.00061 0.00042 3.14093 D110 0.00004 0.00001 0.00028 0.00029 0.00056 0.00060 D111 0.00611 -0.00001 0.00087 -0.00079 0.00008 0.00619 D112 -3.13436 0.00001 0.00011 0.00011 0.00022 -3.13414 D113 -3.14041 0.00000 0.00075 -0.00036 0.00039 -3.14002 D114 -0.00018 0.00000 -0.00031 0.00028 -0.00003 -0.00021 D115 0.00005 -0.00001 0.00150 -0.00125 0.00025 0.00030 D116 3.14028 -0.00001 0.00045 -0.00062 -0.00017 3.14012 D117 0.00038 -0.00000 -0.00085 0.00040 -0.00045 -0.00007 D118 3.13921 -0.00001 -0.00106 0.00024 -0.00082 3.13839 D119 -3.13983 -0.00000 0.00021 -0.00024 -0.00003 -3.13986 D120 -0.00101 -0.00001 0.00000 -0.00040 -0.00040 -0.00141 D121 3.12551 -0.00004 -0.00130 -0.00101 -0.00232 3.12320 D122 -0.00095 0.00001 -0.00160 0.00145 -0.00015 -0.00110 D123 -0.01337 -0.00004 -0.00110 -0.00086 -0.00196 -0.01533 D124 -3.13984 0.00002 -0.00139 0.00160 0.00021 -3.13963 Item Value Threshold Converged? Maximum Force 0.000252 0.000002 NO RMS Force 0.000066 0.000001 NO Maximum Displacement 0.121698 0.000006 NO RMS Displacement 0.025782 0.000004 NO Predicted change in Energy=-1.244237D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.919510 8.072324 6.725898 2 9 0 -1.975218 10.830918 2.893200 3 9 0 2.364925 9.458521 -0.064452 4 8 0 1.134404 8.397693 4.441377 5 7 0 1.121606 11.222523 5.012753 6 7 0 2.241013 10.977183 5.743264 7 7 0 2.585830 12.696664 4.292813 8 7 0 -0.469749 7.337964 6.511587 9 7 0 3.641309 4.076527 12.058729 10 6 0 3.078201 11.890191 5.269705 11 6 0 1.351871 12.239930 4.156407 12 6 0 -0.051201 10.386536 5.144914 13 6 0 -0.017566 9.168488 4.187771 14 6 0 -1.307338 8.311072 4.393690 15 6 0 -1.302638 7.084046 3.481839 16 6 0 -1.438056 7.886542 5.826537 17 6 0 -2.159371 7.364186 8.087603 18 6 0 -0.854604 7.037405 7.801233 19 6 0 2.880339 4.581459 11.328982 20 6 0 0.101812 6.412911 8.716357 21 6 0 -0.200979 6.235721 10.075808 22 6 0 0.703170 5.636650 10.934640 23 6 0 1.945853 5.198715 10.449009 24 6 0 2.261319 5.374233 9.093344 25 6 0 1.347650 5.974142 8.242762 26 6 0 0.081991 9.648168 2.748962 27 6 0 1.189141 9.317418 1.966066 28 6 0 1.284651 9.793458 0.667268 29 6 0 0.312819 10.600511 0.095654 30 6 0 -0.795383 10.938658 0.865310 31 6 0 -0.888974 10.462338 2.162850 32 1 0 4.084917 11.978702 5.654708 33 1 0 0.597893 12.611286 3.474645 34 1 0 0.993687 7.966100 5.303250 35 1 0 -2.168549 8.938772 4.145286 36 1 0 -2.708928 7.215746 9.005942 37 1 0 -1.151798 6.579385 10.471428 38 1 0 0.459744 5.506726 11.983726 39 1 0 3.220930 5.036668 8.716404 40 1 0 1.590346 6.103509 7.193670 41 1 0 1.971896 8.694899 2.380237 42 1 0 0.424054 10.954038 -0.922698 43 1 0 -1.585721 11.568732 0.473476 44 1 0 -0.937461 10.998312 4.960326 45 1 0 -0.079217 10.038831 6.180250 46 1 0 -0.417459 6.473437 3.675081 47 1 0 -2.190759 6.471056 3.651605 48 1 0 -1.290249 7.383714 2.430741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815714 0.000000 3 F 8.715254 5.428446 0.000000 4 O 4.664667 4.241130 4.789785 0.000000 5 N 5.402707 3.773086 5.516843 2.882065 0.000000 6 N 6.002898 5.091254 6.004270 3.094069 1.359011 7 N 7.590335 5.122800 5.433242 4.539809 2.198944 8 N 2.566426 5.249751 7.468362 2.825261 4.457434 9 N 9.351461 12.695436 13.325409 9.109396 10.346977 10 C 7.257352 5.683914 5.905507 4.081914 2.083284 11 C 6.497378 3.827601 5.155402 3.858923 1.349617 12 C 4.010273 2.994918 5.816904 2.419942 1.446311 13 C 4.008110 2.876106 4.882805 1.409069 2.489451 14 C 2.845223 3.007849 5.888734 2.443743 3.841816 15 C 3.756978 3.852000 5.627196 2.930112 5.034645 16 C 1.743007 4.190746 7.185926 2.966056 4.282859 17 C 1.712750 6.247717 9.555705 5.021161 5.925055 18 C 2.547791 6.303594 8.837204 4.134630 5.403355 19 C 8.186133 11.566961 12.404101 8.065422 9.332289 20 C 3.980448 7.598815 9.565565 4.825045 6.155407 21 C 4.688862 8.709399 10.945099 6.180953 7.228552 22 C 6.063813 9.940771 11.762149 7.069072 8.151430 23 C 6.766901 10.207191 11.351406 6.854455 8.155889 24 C 6.302816 9.282534 10.027829 5.661452 7.221680 25 C 4.991183 7.952832 9.065625 4.513269 6.166811 26 C 5.225736 2.377354 3.628092 2.352771 2.946887 27 C 6.409935 3.628143 2.350613 2.641223 3.593924 28 C 7.572600 4.081402 1.347067 4.026740 4.577341 29 C 7.797424 3.621390 2.353915 4.940924 5.021842 30 C 6.861069 2.348607 3.611483 4.792581 4.577850 31 C 5.536844 1.359848 4.068954 3.680829 3.569630 32 H 8.091307 6.757853 6.482166 4.795971 3.124921 33 H 6.598860 3.182560 5.058413 4.356235 2.137455 34 H 4.165132 4.778067 5.737582 0.974114 3.271856 35 H 2.823869 2.277127 6.208415 3.360050 4.097943 36 H 2.444723 7.139566 10.632312 6.083045 6.831750 37 H 4.402575 8.728293 11.474386 6.700334 7.518260 38 H 6.756213 10.812665 12.822051 8.105546 9.038964 39 H 7.133185 9.720236 9.868585 5.824597 7.509261 40 H 4.943061 7.318175 8.033456 3.611963 5.583943 41 H 6.572536 4.517236 2.591157 2.244554 3.747268 42 H 8.830895 4.509184 2.596178 5.984380 5.982327 43 H 7.286744 2.559520 4.511093 5.761840 5.296651 44 H 3.950592 2.319046 6.206859 3.365286 2.071901 45 H 3.497449 3.876457 6.731040 2.681397 2.050891 46 H 4.257250 4.693143 5.535025 2.588097 5.168356 47 H 3.542091 4.430578 6.594565 3.923312 5.949867 48 H 4.645110 3.544893 4.887854 3.309041 5.217306 6 7 8 9 10 6 N 0.000000 7 N 2.275813 0.000000 8 N 4.602442 6.555546 0.000000 9 N 9.458592 11.650332 7.636004 0.000000 10 C 1.326169 1.359098 5.903642 10.366353 0.000000 11 C 2.214322 1.322825 5.735368 11.590054 2.083739 12 C 2.441543 3.607866 3.367012 10.062389 3.474148 13 C 3.285136 4.385969 2.992559 10.063171 4.261692 14 C 4.638997 5.865181 2.476688 10.058494 5.728040 15 C 5.729575 6.875997 3.152388 10.346537 6.744424 16 C 4.805678 6.456101 1.306847 8.896987 6.061010 17 C 6.157358 8.084101 2.310701 7.760569 7.473783 18 C 5.416635 7.494852 1.378998 6.863403 6.739816 19 C 8.515531 10.744811 6.482955 1.169000 9.495870 20 C 5.852183 8.076115 2.458336 5.399831 7.123124 21 C 6.871370 9.107861 3.740435 4.832935 8.113241 22 C 7.605040 9.874313 4.881967 3.511442 8.765787 23 C 7.458005 9.722528 5.090660 2.593275 8.537169 24 C 6.528130 8.761757 4.240335 3.518795 7.599027 25 C 5.663568 7.894776 2.856557 4.839774 6.843501 26 C 3.923456 4.236274 4.449585 11.418568 4.511994 27 C 4.257756 4.334027 5.227993 11.633654 4.593663 28 C 5.299205 4.823509 6.577494 12.961578 5.366147 29 C 5.979575 5.213116 7.240223 14.026988 6.006781 30 C 5.745923 5.125521 6.704586 13.858777 5.942118 31 C 4.783436 4.647926 5.371124 12.618655 5.237346 32 H 2.100206 2.148835 6.558634 10.180994 1.081452 33 H 3.242958 2.151414 6.178253 12.481626 3.145497 34 H 3.288777 5.092557 1.999069 8.232567 4.443514 35 H 5.113990 6.061982 3.323836 10.955293 6.124016 36 H 7.021067 8.960385 3.354201 7.713606 8.324708 37 H 7.294335 9.463945 4.089129 5.635396 8.553097 38 H 8.487767 10.740838 5.844801 3.489046 9.627202 39 H 6.714873 8.868317 4.876300 3.502817 7.672736 40 H 5.126377 7.271564 2.496620 5.655431 6.277025 41 H 4.073229 4.477609 4.987079 10.853087 4.447789 42 H 6.909191 5.908601 8.315255 15.038894 6.801965 43 H 6.539457 5.767269 7.456780 14.753747 6.697710 44 H 3.273551 3.967814 4.002913 10.920785 4.125131 45 H 2.540656 4.210578 2.748996 9.162308 3.771726 46 H 5.623930 6.937571 2.965789 9.617916 6.641061 47 H 6.657389 7.873064 3.448608 10.508402 7.729632 48 H 6.029564 6.835110 4.162765 11.311759 6.888498 11 12 13 14 15 11 C 0.000000 12 C 2.526029 0.000000 13 C 3.363048 1.549482 0.000000 14 C 4.750118 2.539640 1.562394 0.000000 15 C 5.838202 3.903634 2.548461 1.528754 0.000000 16 C 5.433692 2.939038 2.519272 1.500121 2.481924 17 C 7.180251 4.715761 4.801201 3.907372 4.693137 18 C 6.724549 4.349502 4.277763 3.665862 4.342819 19 C 10.603500 8.974159 8.968589 8.918796 9.237851 20 C 7.503995 5.344934 5.302410 4.926883 5.461052 21 C 8.573283 6.447125 6.580558 6.149601 6.738972 22 C 9.485175 7.526713 7.649417 7.347020 7.852545 23 C 9.461943 7.683432 7.669238 7.545655 7.915089 24 C 8.505188 6.786827 6.607142 6.591440 6.863981 25 C 7.480535 5.569799 5.339533 5.227386 5.560783 26 C 3.211032 2.510680 1.519926 2.534401 3.004834 27 C 3.655838 3.575827 2.532646 3.624706 3.673484 28 C 4.261905 4.710154 3.805299 4.775153 4.685807 29 C 4.500782 5.066885 4.348019 5.132207 5.142128 30 C 4.139484 4.378773 3.844118 4.428969 4.686316 31 C 3.486473 3.098438 2.556111 3.127238 3.650165 32 H 3.127729 4.461206 5.184552 6.642145 7.596366 33 H 1.082215 2.856683 3.569341 4.792326 5.844866 34 H 4.439501 2.641093 1.926828 2.498204 3.060828 35 H 4.826087 2.752897 2.163632 1.094256 2.151737 36 H 8.077778 5.659059 5.854178 4.943385 5.701816 37 H 8.842489 6.639086 6.890158 6.321537 7.009408 38 H 10.363342 8.416826 8.626311 8.282245 8.824739 39 H 8.727768 7.216888 6.933132 7.064899 7.214922 40 H 6.851095 5.023584 4.584202 4.594540 4.807131 41 H 4.013285 3.820733 2.729364 3.867130 3.811948 42 H 5.320871 6.112597 5.431400 6.184413 6.112139 43 H 4.758564 5.057141 4.692149 5.104696 5.407660 44 H 2.725608 1.092611 2.188904 2.771127 4.200090 45 H 3.314935 1.092522 2.175148 2.772224 4.184368 46 H 6.051004 4.196058 2.772376 2.164529 1.092579 47 H 6.788590 4.705174 3.505193 2.171815 1.092399 48 H 5.791507 4.233074 2.809323 2.171049 1.093051 16 17 18 19 20 16 C 0.000000 17 C 2.430139 0.000000 18 C 2.227302 1.375213 0.000000 19 C 7.736214 6.606722 5.694426 0.000000 20 C 3.590800 2.532431 1.463618 4.230867 0.000000 21 C 4.723545 3.010265 2.498723 3.715043 1.403990 22 C 5.978259 4.391371 3.769219 2.451326 2.425900 23 C 6.327915 5.207530 4.270136 1.424297 2.806571 24 C 5.537969 4.951154 3.760940 2.451480 2.425786 25 C 4.153983 3.775645 2.485036 3.716645 1.403183 26 C 3.858152 6.224257 5.763570 10.349833 6.788010 27 C 4.883933 7.245748 6.589729 10.627966 7.428652 28 C 6.137386 8.533699 7.941391 11.974276 8.809939 29 C 6.578314 8.969771 8.569396 13.000339 9.586295 30 C 5.860222 8.173055 7.958034 12.783322 9.106387 31 C 4.512074 6.805524 6.597174 11.524341 7.767108 32 H 6.875939 8.136577 7.309094 9.400404 7.497790 33 H 5.656827 7.510922 7.203976 11.462037 8.132743 34 H 2.488681 4.249317 3.243235 7.164125 3.854495 35 H 2.113626 4.245147 4.325228 9.802190 5.694665 36 H 3.489082 1.080459 2.218478 6.601204 2.937459 37 H 4.833799 2.704392 2.725445 4.580964 2.163221 38 H 6.868490 5.048732 4.643677 2.672842 3.409544 39 H 6.178938 5.895793 4.631465 2.673721 3.409244 40 H 3.770873 4.055713 2.686834 4.591461 2.151752 41 H 4.915099 7.170230 6.334318 9.890687 6.989356 42 H 7.643896 10.037263 9.647899 14.026644 10.660068 43 H 6.498891 8.716778 8.646587 13.660515 9.867894 44 H 3.268643 4.947707 4.875080 9.813836 6.017787 45 H 2.569806 3.888285 3.498195 8.065439 4.428533 46 H 2.768979 4.826805 4.187396 8.546183 5.068310 47 H 2.701942 4.525124 4.396075 9.393015 5.559764 48 H 3.436002 5.723272 5.399250 10.218861 6.510703 21 22 23 24 25 21 C 0.000000 22 C 1.383459 0.000000 23 C 2.413202 1.404239 0.000000 24 C 2.787527 2.426327 1.402909 0.000000 25 C 2.413863 2.788452 2.413847 1.384980 0.000000 26 C 8.087493 9.136928 9.086382 7.954066 6.729205 27 C 8.786195 9.706675 9.460267 8.215617 7.113335 28 C 10.167852 11.092163 10.827340 9.564631 8.484058 29 C 10.904993 11.927947 11.791445 10.586268 9.426004 30 C 10.358775 11.478168 11.502548 10.392631 9.146901 31 C 8.997363 10.137380 10.217749 9.156686 7.881099 32 H 8.420028 8.918269 8.574913 7.666077 7.088399 33 H 9.212024 10.213136 10.266692 9.311912 8.206629 34 H 5.215242 6.101089 5.919786 4.763347 3.568461 35 H 6.808004 8.077506 8.405549 7.537436 6.159708 36 H 2.897391 4.225616 5.274263 5.301147 4.310435 37 H 1.085669 2.131717 3.391488 3.873096 3.403015 38 H 2.146657 1.084766 2.158413 3.408450 3.873198 39 H 3.872360 3.408764 2.157314 1.084845 2.147643 40 H 3.396034 3.872969 3.397391 2.142617 1.084542 41 H 8.366048 9.172805 8.793694 7.495091 6.493181 42 H 11.984170 12.998037 12.835705 11.611669 10.471774 43 H 11.070831 12.241918 12.351534 11.290423 10.013286 44 H 7.028004 8.193382 8.489668 7.677518 6.421713 45 H 5.445535 6.526526 6.763869 5.976846 4.776149 46 H 6.408797 7.393051 7.286718 6.143425 4.922257 47 H 6.729413 7.881222 8.058233 7.115936 5.817731 48 H 7.807141 8.907426 8.918475 7.812933 6.536436 26 27 28 29 30 26 C 0.000000 27 C 1.395744 0.000000 28 C 2.408516 1.386582 0.000000 29 C 2.828477 2.431606 1.386555 0.000000 30 C 2.446077 2.788981 2.382697 1.390980 0.000000 31 C 1.396128 2.380783 2.721913 2.395141 1.385370 32 H 5.467923 5.392035 6.123018 6.857932 6.916456 33 H 3.094001 3.670824 4.036478 3.942343 3.398166 34 H 3.191384 3.605699 4.991616 5.875608 5.633133 35 H 2.741877 4.020753 4.975106 5.031708 4.079628 36 H 7.270192 8.316959 9.598268 9.999041 9.153775 37 H 8.400961 9.236775 10.601325 11.223692 10.554989 38 H 10.127937 10.742761 12.129252 12.934238 12.437862 39 H 8.168797 8.247428 9.548027 10.664465 10.611500 40 H 5.881766 6.149636 7.503539 8.499232 8.313754 41 H 2.148586 1.082485 2.147883 3.406350 3.871343 42 H 3.911954 3.407174 2.148387 1.083695 2.164309 43 H 3.412867 3.872479 3.380560 2.164406 1.084048 44 H 2.784296 4.038989 4.981947 5.038500 4.097914 45 H 3.457216 4.459654 5.684480 6.123030 5.437938 46 H 3.344557 3.686479 4.792354 5.511656 5.289219 47 H 4.009263 4.729328 5.658895 5.997090 5.447015 48 H 2.666844 3.178445 3.942945 4.286053 3.915749 31 32 33 34 35 31 C 0.000000 32 H 6.263548 0.000000 33 H 2.923963 4.160791 0.000000 34 H 4.431448 5.077421 5.007815 0.000000 35 H 2.808668 7.115151 4.646538 3.505240 0.000000 36 H 7.789768 8.948343 8.404889 5.289831 5.185249 37 H 9.174904 8.931775 9.402140 5.765080 6.827926 38 H 11.082722 9.751145 11.085952 7.138793 8.951425 39 H 9.448718 7.636249 9.577641 5.019144 8.072672 40 H 7.103208 6.565758 7.560905 2.720098 5.608980 41 H 3.369819 5.096115 4.292285 3.167341 4.507567 42 H 3.389162 7.596982 4.702479 6.929263 6.038820 43 H 2.136246 7.692164 3.855140 6.554313 4.553961 44 H 2.848770 5.164069 2.676984 3.611265 2.534082 45 H 4.120020 4.623777 3.794246 2.493284 3.117133 46 H 4.291911 7.382294 6.224493 2.621128 3.060276 47 H 4.454364 8.586658 6.746134 3.886359 2.516711 48 H 3.116201 7.771763 5.655292 3.715756 2.475738 36 37 38 39 40 36 H 0.000000 37 H 2.230977 0.000000 38 H 4.672091 2.456565 0.000000 39 H 6.324194 4.957907 4.303544 0.000000 40 H 4.796369 4.299943 4.957725 2.472989 0.000000 41 H 8.246088 8.927499 10.231229 7.422247 5.479965 42 H 11.062020 12.306380 14.008935 11.651183 9.526978 43 H 9.644327 11.182169 13.168815 11.563633 9.225891 44 H 5.814887 7.067185 9.024292 8.181781 5.944471 45 H 4.782229 5.615372 7.383142 6.507279 4.393315 46 H 5.849780 6.836725 8.410564 6.380996 4.067997 47 H 5.430652 6.899359 8.796553 7.549572 5.194043 48 H 6.728605 8.082002 9.891667 8.085105 5.711589 41 42 43 44 45 41 H 0.000000 42 H 4.290560 0.000000 43 H 4.954926 2.523162 0.000000 44 H 4.519616 6.038679 4.569184 0.000000 45 H 4.522534 7.179328 6.097329 1.773528 0.000000 46 H 3.510062 6.474836 6.130020 4.732521 4.370619 47 H 4.887694 6.917992 6.037621 4.876428 4.856096 48 H 3.516155 5.189567 4.629532 4.425899 4.751322 46 47 48 46 H 0.000000 47 H 1.773457 0.000000 48 H 1.771651 1.770415 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): 0.2374783 0.0710661 0.0647021 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 3122.1953011250 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-12668.chk" B after Tr= -0.025326 0.005206 -0.002614 Rot= 1.000000 -0.000073 -0.000175 0.000672 Ang= -0.08 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 2826 2379. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 592. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 1105 592. Error on total polarization charges = 0.00863 SCF Done: E(RM06L) = -1795.28575603 A.U. after 10 cycles NFock= 10 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 -0.000142352 -0.000008669 0.000128479 2 9 -0.000008100 -0.000084538 -0.000045428 3 9 0.000033800 -0.000012355 0.000003616 4 8 -0.000122796 -0.000341707 0.000289906 5 7 0.000047289 0.000197768 0.000015971 6 7 0.000007850 -0.000113297 -0.000073154 7 7 0.000010889 0.000060366 -0.000091603 8 7 0.000225495 -0.000005698 -0.000127894 9 7 0.000341502 -0.000193780 -0.000087237 10 6 0.000038788 -0.000053858 0.000135196 11 6 -0.000046404 0.000096648 -0.000139782 12 6 -0.000155430 0.000084730 0.000209795 13 6 0.000231522 0.000082320 -0.000008322 14 6 -0.000386344 -0.000183779 -0.000113561 15 6 0.000086945 0.000058780 -0.000047743 16 6 0.000281956 0.000050305 0.000037750 17 6 -0.000060626 0.000073285 0.000036558 18 6 -0.000086267 0.000072499 -0.000149973 19 6 -0.000691611 0.000389322 0.000240677 20 6 -0.000081256 0.000010260 -0.000015061 21 6 -0.000093129 0.000047797 0.000183751 22 6 -0.000100094 -0.000039800 0.000292147 23 6 0.000298626 -0.000116212 -0.000290123 24 6 0.000127916 -0.000021122 -0.000150931 25 6 0.000205449 -0.000078336 -0.000091837 26 6 -0.000073606 0.000147489 0.000063216 27 6 -0.000048073 0.000032270 -0.000087211 28 6 0.000117047 -0.000054043 -0.000036094 29 6 -0.000197735 0.000076472 0.000107269 30 6 -0.000000037 0.000039342 -0.000113033 31 6 0.000067685 -0.000160633 -0.000043365 32 1 -0.000042967 -0.000010248 -0.000003871 33 1 -0.000037848 -0.000021127 0.000149066 34 1 0.000063999 0.000119923 -0.000081599 35 1 -0.000008164 -0.000040351 -0.000013830 36 1 -0.000010124 -0.000018001 -0.000008080 37 1 0.000077669 -0.000041483 -0.000006138 38 1 -0.000045883 0.000021639 -0.000027369 39 1 -0.000007896 0.000013096 -0.000047887 40 1 0.000007852 0.000007119 0.000005081 41 1 0.000022711 -0.000023812 -0.000035415 42 1 0.000000803 0.000004604 -0.000021898 43 1 0.000036299 -0.000008262 0.000002315 44 1 0.000193696 -0.000167900 0.000118202 45 1 -0.000102983 0.000049977 -0.000055617 46 1 -0.000012068 -0.000034408 0.000005550 47 1 0.000046863 0.000078482 -0.000004760 48 1 -0.000010859 0.000018926 -0.000005729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000691611 RMS 0.000133140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000676454 RMS 0.000093246 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= -9.00D-06 DEPred=-1.24D-05 R= 7.24D-01 TightC=F SS= 1.41D+00 RLast= 8.29D-02 DXNew= 7.1352D-01 2.4879D-01 Trust test= 7.24D-01 RLast= 8.29D-02 DXMaxT set to 4.24D-01 ITU= 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00033 0.00369 0.00393 0.00761 0.00875 Eigenvalues --- 0.01096 0.01240 0.01308 0.01588 0.01597 Eigenvalues --- 0.01694 0.01766 0.01805 0.01903 0.02041 Eigenvalues --- 0.02049 0.02062 0.02124 0.02133 0.02155 Eigenvalues --- 0.02173 0.02174 0.02192 0.02203 0.02208 Eigenvalues --- 0.02210 0.02218 0.02230 0.02236 0.02245 Eigenvalues --- 0.02256 0.02260 0.02322 0.02435 0.02487 Eigenvalues --- 0.02567 0.03157 0.04330 0.04520 0.04998 Eigenvalues --- 0.05352 0.05435 0.05604 0.05650 0.05890 Eigenvalues --- 0.06780 0.07175 0.08147 0.09545 0.12630 Eigenvalues --- 0.15717 0.15971 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16007 0.16038 0.16067 0.16357 0.17858 Eigenvalues --- 0.18649 0.19528 0.21032 0.21852 0.22031 Eigenvalues --- 0.22386 0.22964 0.23338 0.23478 0.23734 Eigenvalues --- 0.23912 0.24499 0.24827 0.24968 0.24992 Eigenvalues --- 0.24999 0.25086 0.25302 0.25581 0.26309 Eigenvalues --- 0.26675 0.28679 0.29547 0.29599 0.30191 Eigenvalues --- 0.31095 0.33202 0.33778 0.34433 0.34462 Eigenvalues --- 0.34526 0.34603 0.34756 0.35093 0.35374 Eigenvalues --- 0.35391 0.35414 0.35451 0.35517 0.35544 Eigenvalues --- 0.35680 0.35896 0.35962 0.36227 0.36720 Eigenvalues --- 0.38832 0.39512 0.41449 0.42253 0.42275 Eigenvalues --- 0.43015 0.43136 0.44759 0.45188 0.46364 Eigenvalues --- 0.46671 0.46686 0.46924 0.47086 0.47400 Eigenvalues --- 0.47923 0.48235 0.49403 0.51002 0.51412 Eigenvalues --- 0.52141 0.53416 0.54192 0.57138 0.59013 Eigenvalues --- 0.63003 0.65353 1.23526 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-5.46932770D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.04531 1.11939 -0.24584 -0.48712 -0.30958 RFO-DIIS coefs: -0.03129 0.02769 -0.11856 Iteration 1 RMS(Cart)= 0.02684642 RMS(Int)= 0.00018207 Iteration 2 RMS(Cart)= 0.00028378 RMS(Int)= 0.00000514 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000514 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29381 0.00018 -0.00160 0.00084 -0.00077 3.29304 R2 3.23663 -0.00010 0.00079 -0.00053 0.00025 3.23688 R3 2.56974 -0.00004 0.00084 -0.00033 0.00051 2.57025 R4 2.54559 0.00003 -0.00084 0.00030 -0.00053 2.54505 R5 2.66276 0.00011 -0.00065 0.00023 -0.00042 2.66233 R6 1.84081 -0.00013 0.00004 -0.00016 -0.00011 1.84070 R7 2.56816 -0.00003 -0.00047 0.00012 -0.00035 2.56781 R8 2.55041 0.00002 0.00053 -0.00012 0.00041 2.55082 R9 2.73313 0.00009 -0.00164 0.00092 -0.00071 2.73242 R10 2.50610 -0.00002 0.00029 -0.00007 0.00021 2.50631 R11 2.56832 0.00014 -0.00050 0.00037 -0.00014 2.56819 R12 2.49978 0.00004 -0.00094 0.00043 -0.00051 2.49926 R13 2.46958 -0.00004 0.00006 0.00010 0.00016 2.46974 R14 2.60593 -0.00001 -0.00046 0.00030 -0.00017 2.60576 R15 2.20909 0.00025 -0.00043 0.00030 -0.00012 2.20897 R16 2.04365 -0.00004 0.00011 -0.00010 0.00001 2.04366 R17 2.04509 -0.00008 0.00045 -0.00035 0.00010 2.04519 R18 2.92810 0.00024 -0.00175 0.00157 -0.00017 2.92792 R19 2.06474 -0.00027 0.00084 -0.00075 0.00009 2.06482 R20 2.06457 -0.00007 0.00087 -0.00058 0.00029 2.06486 R21 2.95250 -0.00001 -0.00131 0.00151 0.00020 2.95270 R22 2.87224 0.00018 -0.00012 0.00031 0.00019 2.87244 R23 2.88893 -0.00007 0.00009 -0.00019 -0.00010 2.88883 R24 2.83482 -0.00013 -0.00100 0.00071 -0.00029 2.83453 R25 2.06784 -0.00001 0.00075 -0.00060 0.00015 2.06799 R26 2.06468 0.00001 -0.00004 0.00002 -0.00002 2.06466 R27 2.06433 -0.00008 0.00036 -0.00038 -0.00002 2.06431 R28 2.06557 0.00001 -0.00014 0.00015 0.00001 2.06557 R29 2.59878 0.00007 0.00019 -0.00007 0.00012 2.59890 R30 2.04177 0.00000 -0.00002 0.00005 0.00002 2.04180 R31 2.76584 0.00001 -0.00000 -0.00002 -0.00003 2.76581 R32 2.69153 -0.00022 0.00108 -0.00091 0.00016 2.69169 R33 2.65316 0.00018 -0.00075 0.00065 -0.00010 2.65306 R34 2.65163 0.00022 -0.00105 0.00096 -0.00009 2.65154 R35 2.61436 -0.00006 0.00019 -0.00030 -0.00011 2.61425 R36 2.05162 -0.00008 0.00045 -0.00036 0.00009 2.05171 R37 2.65363 0.00016 -0.00080 0.00075 -0.00005 2.65357 R38 2.04991 -0.00002 0.00015 -0.00006 0.00009 2.05000 R39 2.65111 0.00017 -0.00062 0.00053 -0.00008 2.65103 R40 2.61723 -0.00007 0.00029 -0.00036 -0.00007 2.61717 R41 2.05006 0.00000 0.00002 0.00006 0.00009 2.05014 R42 2.04949 -0.00000 0.00010 -0.00005 0.00004 2.04953 R43 2.63757 0.00011 -0.00031 0.00022 -0.00009 2.63748 R44 2.63830 -0.00006 -0.00002 -0.00008 -0.00010 2.63820 R45 2.62026 0.00003 0.00003 0.00008 0.00011 2.62037 R46 2.04560 0.00002 -0.00025 0.00017 -0.00007 2.04553 R47 2.62021 0.00010 -0.00029 0.00030 0.00001 2.62022 R48 2.62857 -0.00013 0.00036 -0.00035 0.00001 2.62858 R49 2.04789 0.00002 -0.00008 0.00007 -0.00001 2.04788 R50 2.61797 0.00004 -0.00029 0.00013 -0.00016 2.61781 R51 2.04855 -0.00003 0.00020 -0.00015 0.00005 2.04860 A1 1.55974 -0.00006 -0.00032 0.00040 0.00008 1.55982 A2 1.85825 0.00002 0.00227 -0.00158 0.00070 1.85894 A3 1.91413 0.00007 -0.00002 0.00001 -0.00002 1.91411 A4 2.11118 -0.00010 0.00344 -0.00082 0.00260 2.11378 A5 2.25501 0.00003 -0.00298 0.00071 -0.00230 2.25271 A6 1.77598 -0.00002 -0.00031 0.00029 -0.00002 1.77596 A7 1.77949 -0.00003 0.00003 0.00010 0.00013 1.77962 A8 1.95513 -0.00019 0.00034 -0.00047 -0.00012 1.95500 A9 2.02249 0.00001 0.00025 -0.00030 -0.00006 2.02243 A10 2.11400 -0.00002 -0.00019 0.00005 -0.00014 2.11386 A11 2.14667 0.00001 -0.00006 0.00025 0.00019 2.14686 A12 1.93265 -0.00003 0.00008 -0.00010 -0.00002 1.93262 A13 2.14068 -0.00007 0.00029 -0.00059 -0.00031 2.14037 A14 2.20978 0.00010 -0.00031 0.00066 0.00034 2.21012 A15 1.96095 0.00003 0.00106 0.00057 0.00163 1.96258 A16 1.89512 -0.00005 -0.00291 0.00075 -0.00216 1.89296 A17 1.86643 0.00006 0.00218 -0.00021 0.00198 1.86841 A18 1.93200 0.00009 -0.00090 0.00070 -0.00020 1.93180 A19 1.91321 -0.00009 -0.00095 -0.00050 -0.00146 1.91175 A20 1.89389 -0.00005 0.00164 -0.00141 0.00024 1.89413 A21 1.91408 -0.00008 -0.00090 0.00056 -0.00034 1.91374 A22 1.92940 -0.00002 0.00016 -0.00002 0.00014 1.92954 A23 1.86446 0.00008 0.00086 -0.00078 0.00007 1.86453 A24 1.90929 -0.00005 -0.00107 0.00035 -0.00072 1.90857 A25 1.91568 0.00021 0.00155 0.00037 0.00192 1.91759 A26 1.93053 -0.00013 -0.00053 -0.00049 -0.00102 1.92952 A27 1.93834 0.00002 0.00045 -0.00043 0.00001 1.93834 A28 1.93170 -0.00039 -0.00142 0.00050 -0.00093 1.93078 A29 1.88072 0.00013 -0.00062 0.00019 -0.00043 1.88028 A30 1.92074 0.00029 -0.00190 0.00185 -0.00005 1.92069 A31 1.90438 -0.00010 0.00176 -0.00116 0.00060 1.90498 A32 1.88660 0.00004 0.00188 -0.00104 0.00084 1.88744 A33 1.92363 0.00005 -0.00087 0.00047 -0.00041 1.92323 A34 1.93392 -0.00006 0.00078 -0.00069 0.00009 1.93401 A35 1.93217 -0.00002 0.00030 -0.00003 0.00027 1.93245 A36 1.89397 0.00001 -0.00017 0.00011 -0.00006 1.89392 A37 1.89032 0.00001 -0.00067 0.00045 -0.00023 1.89009 A38 1.88862 0.00002 0.00062 -0.00029 0.00033 1.88895 A39 1.98671 0.00013 0.00046 -0.00027 0.00019 1.98691 A40 2.13737 0.00001 0.00292 -0.00089 0.00202 2.13938 A41 2.15907 -0.00014 -0.00335 0.00117 -0.00218 2.15688 A42 1.93239 -0.00002 0.00028 -0.00050 -0.00022 1.93217 A43 2.10228 0.00000 -0.00036 0.00023 -0.00013 2.10215 A44 2.24839 0.00002 0.00007 0.00028 0.00035 2.24874 A45 1.99077 0.00014 -0.00075 0.00082 0.00007 1.99084 A46 2.08905 -0.00007 -0.00002 -0.00023 -0.00025 2.08880 A47 2.20331 -0.00007 0.00077 -0.00060 0.00017 2.20349 A48 2.11570 -0.00004 0.00065 -0.00046 0.00020 2.11589 A49 2.09737 -0.00005 0.00002 -0.00020 -0.00018 2.09719 A50 2.07011 0.00009 -0.00067 0.00065 -0.00002 2.07009 A51 2.11157 -0.00002 0.00036 -0.00034 0.00002 2.11158 A52 2.09644 0.00004 -0.00040 0.00049 0.00009 2.09653 A53 2.07513 -0.00002 0.00003 -0.00014 -0.00011 2.07502 A54 2.09291 -0.00011 0.00082 -0.00067 0.00015 2.09305 A55 2.10084 -0.00000 0.00053 -0.00044 0.00010 2.10094 A56 2.08943 0.00011 -0.00135 0.00111 -0.00024 2.08918 A57 2.09683 -0.00025 0.00070 -0.00067 0.00003 2.09686 A58 2.09868 0.00006 0.00097 -0.00070 0.00026 2.09895 A59 2.08767 0.00018 -0.00167 0.00138 -0.00029 2.08738 A60 2.09360 -0.00010 0.00123 -0.00096 0.00027 2.09387 A61 2.08948 0.00010 -0.00134 0.00108 -0.00026 2.08922 A62 2.10010 0.00000 0.00011 -0.00012 -0.00001 2.10009 A63 2.11050 -0.00004 -0.00007 -0.00005 -0.00012 2.11038 A64 2.08044 0.00002 -0.00061 0.00049 -0.00011 2.08033 A65 2.09222 0.00002 0.00068 -0.00045 0.00023 2.09245 A66 2.10383 0.00011 -0.00020 0.00008 -0.00012 2.10371 A67 2.13636 0.00000 -0.00019 0.00037 0.00018 2.13655 A68 2.04247 -0.00011 0.00041 -0.00041 -0.00000 2.04247 A69 2.09288 0.00005 -0.00027 0.00027 0.00001 2.09289 A70 2.08893 0.00002 -0.00029 0.00008 -0.00021 2.08872 A71 2.10136 -0.00007 0.00056 -0.00035 0.00021 2.10156 A72 2.06995 -0.00001 0.00030 -0.00010 0.00019 2.07014 A73 2.07472 0.00005 -0.00042 0.00033 -0.00008 2.07464 A74 2.13851 -0.00005 0.00012 -0.00023 -0.00011 2.13840 A75 2.06212 0.00002 -0.00005 0.00013 0.00008 2.06221 A76 2.10057 -0.00001 -0.00024 0.00001 -0.00022 2.10034 A77 2.12049 -0.00001 0.00028 -0.00014 0.00014 2.12063 A78 2.08114 -0.00002 0.00003 -0.00012 -0.00009 2.08106 A79 2.12016 -0.00001 0.00033 -0.00016 0.00017 2.12033 A80 2.08188 0.00003 -0.00036 0.00028 -0.00009 2.08179 A81 2.08074 -0.00006 0.00009 -0.00011 -0.00002 2.08072 A82 2.05308 -0.00004 0.00019 -0.00028 -0.00009 2.05299 A83 2.14923 0.00010 -0.00025 0.00036 0.00011 2.14934 A84 3.13326 0.00068 0.00385 0.00180 0.00566 3.13892 A85 3.14090 0.00011 0.00035 0.00023 0.00058 3.14148 D1 -0.00053 0.00002 0.00053 -0.00130 -0.00077 -0.00130 D2 3.13157 0.00007 0.00286 0.00024 0.00312 3.13469 D3 0.00480 -0.00002 -0.00102 0.00162 0.00060 0.00540 D4 -3.12137 0.00000 -0.00052 0.00122 0.00070 -3.12066 D5 1.23588 -0.00018 0.01232 -0.00419 0.00813 1.24401 D6 -0.87076 -0.00005 0.01414 -0.00497 0.00917 -0.86160 D7 -2.97222 0.00008 0.01417 -0.00389 0.01027 -2.96195 D8 0.00730 0.00001 -0.00121 0.00029 -0.00092 0.00638 D9 3.07471 -0.00001 0.00366 -0.00104 0.00267 3.07738 D10 -0.00929 -0.00000 0.00153 -0.00048 0.00105 -0.00824 D11 -3.13813 0.00004 -0.00158 0.00198 0.00039 -3.13774 D12 -3.06877 0.00002 -0.00431 0.00109 -0.00319 -3.07196 D13 0.08557 0.00007 -0.00743 0.00355 -0.00385 0.08172 D14 -1.54127 0.00015 0.01276 0.00401 0.01676 -1.52450 D15 2.59903 0.00005 0.01524 0.00223 0.01746 2.61649 D16 0.55862 0.00010 0.01363 0.00360 0.01724 0.57585 D17 1.51014 0.00013 0.01896 0.00233 0.02129 1.53143 D18 -0.63275 0.00003 0.02144 0.00055 0.02199 -0.61076 D19 -2.67316 0.00008 0.01983 0.00192 0.02176 -2.65140 D20 -0.00331 -0.00001 0.00055 -0.00003 0.00053 -0.00278 D21 3.12988 0.00000 0.00058 -0.00018 0.00040 3.13028 D22 -0.00197 0.00001 0.00032 -0.00025 0.00007 -0.00190 D23 -3.13498 -0.00000 0.00029 -0.00009 0.00020 -3.13478 D24 0.00664 -0.00001 -0.00110 0.00042 -0.00067 0.00598 D25 3.13486 -0.00005 0.00218 -0.00217 0.00002 3.13488 D26 -0.00393 -0.00001 0.00012 0.00060 0.00072 -0.00320 D27 -3.13589 -0.00007 -0.00230 -0.00095 -0.00324 -3.13913 D28 0.00782 0.00000 -0.00095 0.00070 -0.00025 0.00757 D29 3.13912 0.00001 -0.00019 -0.00027 -0.00046 3.13867 D30 1.01660 0.00012 0.02069 0.00011 0.02080 1.03740 D31 3.13538 0.00001 0.01963 0.00067 0.02030 -3.12751 D32 -1.02662 -0.00005 0.01927 0.00052 0.01979 -1.00682 D33 3.13856 0.00015 0.01705 0.00197 0.01901 -3.12561 D34 -1.02584 0.00004 0.01599 0.00252 0.01851 -1.00733 D35 1.09535 -0.00002 0.01563 0.00238 0.01801 1.11336 D36 -1.05602 0.00009 0.01791 0.00034 0.01826 -1.03776 D37 1.06277 -0.00002 0.01685 0.00090 0.01775 1.08052 D38 -3.09923 -0.00009 0.01650 0.00075 0.01725 -3.08198 D39 -1.01598 -0.00010 0.00423 -0.00060 0.00364 -1.01235 D40 1.12288 0.00002 0.00112 0.00181 0.00293 1.12581 D41 -3.10084 -0.00007 0.00221 0.00095 0.00316 -3.09768 D42 -3.12548 0.00005 0.00595 -0.00151 0.00444 -3.12104 D43 -0.98662 0.00017 0.00284 0.00090 0.00374 -0.98288 D44 1.07284 0.00008 0.00393 0.00004 0.00397 1.07681 D45 1.04550 -0.00010 0.00506 -0.00188 0.00318 1.04868 D46 -3.09882 0.00002 0.00195 0.00052 0.00247 -3.09635 D47 -1.03936 -0.00007 0.00304 -0.00034 0.00270 -1.03665 D48 -0.01783 -0.00008 0.00414 -0.00164 0.00250 -0.01533 D49 -3.12402 -0.00014 0.00358 -0.00314 0.00044 -3.12358 D50 2.05622 -0.00001 0.00440 -0.00123 0.00317 2.05939 D51 -1.04997 -0.00008 0.00383 -0.00272 0.00111 -1.04886 D52 -2.11856 -0.00002 0.00373 -0.00086 0.00287 -2.11569 D53 1.05843 -0.00009 0.00316 -0.00236 0.00081 1.05924 D54 1.01377 -0.00011 -0.00563 0.00380 -0.00183 1.01193 D55 3.11043 -0.00011 -0.00590 0.00379 -0.00211 3.10832 D56 -1.07721 -0.00014 -0.00442 0.00295 -0.00146 -1.07867 D57 -1.13143 0.00016 -0.00280 0.00217 -0.00063 -1.13206 D58 0.96523 0.00016 -0.00307 0.00217 -0.00091 0.96433 D59 3.06078 0.00013 -0.00159 0.00133 -0.00025 3.06053 D60 3.08443 -0.00000 -0.00503 0.00304 -0.00198 3.08244 D61 -1.10210 0.00000 -0.00530 0.00304 -0.00226 -1.10436 D62 0.99345 -0.00003 -0.00381 0.00220 -0.00161 0.99184 D63 2.29265 -0.00003 -0.01951 -0.00056 -0.02007 2.27258 D64 -0.85938 0.00003 -0.01691 0.00113 -0.01578 -0.87516 D65 -1.84145 -0.00006 -0.02123 0.00050 -0.02073 -1.86218 D66 1.28971 -0.00000 -0.01863 0.00219 -0.01644 1.27327 D67 0.23679 0.00001 -0.01907 -0.00046 -0.01953 0.21726 D68 -2.91524 0.00007 -0.01647 0.00123 -0.01524 -2.93048 D69 -0.00811 0.00001 0.00134 -0.00167 -0.00033 -0.00844 D70 -3.13862 0.00000 0.00052 -0.00063 -0.00011 -3.13873 D71 3.11642 -0.00001 0.00077 -0.00123 -0.00046 3.11596 D72 -0.01409 -0.00002 -0.00005 -0.00019 -0.00024 -0.01433 D73 3.01011 -0.00003 0.00440 -0.00154 0.00286 3.01298 D74 -0.13439 -0.00002 0.00429 -0.00150 0.00279 -0.13160 D75 -0.14313 -0.00001 0.00526 -0.00263 0.00263 -0.14050 D76 2.99555 -0.00000 0.00515 -0.00259 0.00256 2.99811 D77 3.13392 0.00000 -0.00030 0.00006 -0.00024 3.13369 D78 -0.01871 0.00001 -0.00080 0.00047 -0.00033 -0.01904 D79 -0.00480 -0.00000 -0.00019 0.00003 -0.00016 -0.00496 D80 3.12576 -0.00000 -0.00069 0.00043 -0.00026 3.12550 D81 -3.13506 -0.00001 0.00039 -0.00015 0.00024 -3.13482 D82 -0.00039 -0.00000 0.00049 -0.00023 0.00027 -0.00012 D83 0.00369 0.00000 0.00029 -0.00012 0.00017 0.00386 D84 3.13837 0.00001 0.00039 -0.00019 0.00020 3.13856 D85 0.00241 0.00001 -0.00015 0.00013 -0.00002 0.00239 D86 3.13923 0.00000 0.00001 0.00016 0.00018 3.13941 D87 -3.12828 0.00000 0.00035 -0.00028 0.00007 -3.12820 D88 0.00855 -0.00000 0.00051 -0.00025 0.00027 0.00881 D89 3.14149 -0.00001 0.00053 -0.00013 0.00040 -3.14129 D90 0.00116 -0.00001 0.00039 -0.00019 0.00020 0.00135 D91 0.00464 -0.00000 0.00036 -0.00016 0.00021 0.00484 D92 -3.13570 -0.00000 0.00022 -0.00022 0.00000 -3.13570 D93 3.14061 0.00001 -0.00043 0.00004 -0.00039 3.14021 D94 0.00110 0.00000 -0.00060 0.00020 -0.00040 0.00071 D95 -0.00224 0.00000 -0.00029 0.00010 -0.00019 -0.00243 D96 3.14144 0.00000 -0.00046 0.00027 -0.00019 3.14125 D97 -0.00021 -0.00000 -0.00005 0.00005 0.00000 -0.00021 D98 -3.13484 -0.00001 -0.00015 0.00012 -0.00002 -3.13487 D99 3.13928 -0.00000 0.00012 -0.00011 0.00001 3.13928 D100 0.00464 -0.00000 0.00002 -0.00004 -0.00002 0.00463 D101 -3.10971 -0.00002 -0.00231 0.00010 -0.00222 -3.11192 D102 0.02508 -0.00002 -0.00261 0.00048 -0.00214 0.02294 D103 -0.00166 0.00004 -0.00179 0.00153 -0.00026 -0.00192 D104 3.13312 0.00004 -0.00209 0.00191 -0.00018 3.13294 D105 -0.01471 -0.00001 0.00115 0.00189 0.00304 -0.01167 D106 3.10933 0.00002 0.00300 -0.00072 0.00228 3.11161 D107 -3.12208 -0.00008 0.00061 0.00044 0.00105 -3.12103 D108 0.00196 -0.00004 0.00246 -0.00217 0.00029 0.00225 D109 3.14093 -0.00001 0.00070 -0.00048 0.00022 3.14114 D110 0.00060 -0.00002 0.00011 -0.00007 0.00004 0.00064 D111 0.00619 -0.00001 0.00100 -0.00086 0.00014 0.00633 D112 -3.13414 -0.00001 0.00041 -0.00045 -0.00004 -3.13418 D113 -3.14002 -0.00002 0.00044 -0.00045 -0.00002 -3.14004 D114 -0.00021 0.00000 -0.00009 0.00002 -0.00007 -0.00028 D115 0.00030 -0.00001 0.00103 -0.00087 0.00016 0.00047 D116 3.14012 0.00000 0.00050 -0.00039 0.00011 3.14022 D117 -0.00007 0.00001 -0.00041 0.00028 -0.00013 -0.00020 D118 3.13839 0.00002 -0.00016 -0.00005 -0.00021 3.13817 D119 -3.13986 -0.00001 0.00013 -0.00021 -0.00008 -3.13994 D120 -0.00141 0.00000 0.00038 -0.00054 -0.00016 -0.00156 D121 3.12320 0.00005 0.00045 -0.00129 -0.00084 3.12236 D122 -0.00110 0.00002 -0.00137 0.00128 -0.00010 -0.00120 D123 -0.01533 0.00004 0.00021 -0.00097 -0.00076 -0.01609 D124 -3.13963 0.00001 -0.00162 0.00160 -0.00002 -3.13964 Item Value Threshold Converged? Maximum Force 0.000676 0.000002 NO RMS Force 0.000093 0.000001 NO Maximum Displacement 0.131262 0.000006 NO RMS Displacement 0.026891 0.000004 NO Predicted change in Energy=-1.466024D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.905999 8.104364 6.737036 2 9 0 -1.963571 10.831235 2.893810 3 9 0 2.375365 9.445033 -0.059054 4 8 0 1.143416 8.399593 4.449954 5 7 0 1.112515 11.240079 5.002877 6 7 0 2.252880 11.002739 5.702620 7 7 0 2.534271 12.749505 4.271214 8 7 0 -0.468920 7.331802 6.514232 9 7 0 3.624103 4.028385 12.048075 10 6 0 3.063408 11.936662 5.223186 11 6 0 1.305119 12.274714 4.157604 12 6 0 -0.045592 10.386941 5.150080 13 6 0 -0.008578 9.168902 4.193201 14 6 0 -1.298171 8.310619 4.397439 15 6 0 -1.288223 7.079895 3.490714 16 6 0 -1.432448 7.891710 5.831452 17 6 0 -2.150300 7.390187 8.098227 18 6 0 -0.851949 7.042604 7.806921 19 6 0 2.863371 4.543635 11.325432 20 6 0 0.099569 6.407474 8.719807 21 6 0 -0.200032 6.237342 10.080814 22 6 0 0.699359 5.627946 10.937276 23 6 0 1.934021 5.172066 10.447795 24 6 0 2.246217 5.340633 9.090538 25 6 0 1.337447 5.951015 8.242220 26 6 0 0.092573 9.645824 2.753477 27 6 0 1.199661 9.311790 1.971977 28 6 0 1.295562 9.783074 0.671413 29 6 0 0.324083 10.588471 0.096860 30 6 0 -0.783966 10.930053 0.865226 31 6 0 -0.877787 10.458479 2.164394 32 1 0 4.077607 12.035969 5.585247 33 1 0 0.528568 12.643639 3.500209 34 1 0 0.998400 7.961878 5.307950 35 1 0 -2.158964 8.936737 4.143315 36 1 0 -2.697923 7.253743 9.019590 37 1 0 -1.144463 6.594784 10.479649 38 1 0 0.458481 5.503405 11.987651 39 1 0 3.199758 4.989355 8.710604 40 1 0 1.577581 6.075031 7.191869 41 1 0 1.981926 8.690415 2.388685 42 1 0 0.435670 10.938095 -0.922794 43 1 0 -1.573993 11.559217 0.471243 44 1 0 -0.941861 10.987246 4.976190 45 1 0 -0.056964 10.037973 6.185471 46 1 0 -0.401984 6.472484 3.689060 47 1 0 -2.175149 6.465305 3.660861 48 1 0 -1.273449 7.374962 2.438342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.805661 0.000000 3 F 8.710743 5.428381 0.000000 4 O 4.660007 4.241207 4.789760 0.000000 5 N 5.384094 3.752016 5.517257 2.893966 0.000000 6 N 6.007048 5.069249 5.969786 3.094584 1.358824 7 N 7.566647 5.080117 5.449405 4.570357 2.198883 8 N 2.566290 5.252377 7.467516 2.828613 4.478812 9 N 9.352164 12.700450 13.322237 9.110033 10.389967 10 C 7.253417 5.649644 5.880789 4.098184 2.083206 11 C 6.463652 3.790137 5.189675 3.889497 1.349835 12 C 3.988798 2.994461 5.820937 2.419395 1.445934 13 C 3.999923 2.876416 4.882735 1.408846 2.490421 14 C 2.846290 3.009512 5.885754 2.443772 3.841835 15 C 3.768998 3.858100 5.622865 2.928245 5.035605 16 C 1.742600 4.189587 7.184032 2.966742 4.286601 17 C 1.712884 6.241925 9.552239 5.017704 5.920204 18 C 2.547766 6.303022 8.835202 4.134263 5.416695 19 C 8.186440 11.572620 12.404370 8.068386 9.374570 20 C 3.980485 7.600556 9.564226 4.825950 6.180267 21 C 4.689230 8.710163 10.942526 6.179544 7.248145 22 C 6.064097 9.942976 11.760036 7.068562 8.178254 23 C 6.767119 10.211763 11.351076 6.856827 8.194070 24 C 6.302580 9.288082 10.028849 5.666429 7.266204 25 C 4.990924 7.957308 9.066234 4.518236 6.206298 26 C 5.218838 2.377523 3.627918 2.352743 2.939682 27 C 6.404694 3.628294 2.350558 2.641143 3.593361 28 C 7.567229 4.081621 1.346785 4.026729 4.573614 29 C 7.790773 3.621494 2.353618 4.940842 5.011508 30 C 6.853152 2.348698 3.611226 4.792526 4.562117 31 C 5.528522 1.360118 4.068636 3.680770 3.553757 32 H 8.096596 6.722429 6.439621 4.808492 3.124798 33 H 6.548153 3.140587 5.129337 4.392264 2.137518 34 H 4.160159 4.778552 5.735898 0.974054 3.294342 35 H 2.824588 2.277842 6.203097 3.359801 4.092286 36 H 2.444771 7.131823 10.628348 6.078686 6.822338 37 H 4.403293 8.727165 11.470718 6.696935 7.527798 38 H 6.756750 10.814345 12.819282 8.103944 9.062244 39 H 7.132918 9.727416 9.871150 5.831929 7.561440 40 H 4.942424 7.323561 8.035500 3.620798 5.629004 41 H 6.568365 4.517212 2.591461 2.244217 3.753752 42 H 8.824385 4.509350 2.595707 5.984256 5.971841 43 H 7.278078 2.559406 4.510922 5.761743 5.277773 44 H 3.907611 2.324767 6.223833 3.364707 2.070047 45 H 3.487129 3.885801 6.727697 2.671558 2.052138 46 H 4.268874 4.697838 5.531553 2.584758 5.172020 47 H 3.561391 4.437846 6.589668 3.921353 5.950479 48 H 4.655751 3.553806 4.882215 3.307218 5.216205 6 7 8 9 10 6 N 0.000000 7 N 2.275806 0.000000 8 N 4.641410 6.588003 0.000000 9 N 9.528203 11.735639 7.634711 0.000000 10 C 1.326282 1.359025 5.945492 10.461086 0.000000 11 C 2.214328 1.322554 5.756153 11.646423 2.083585 12 C 2.442843 3.606911 3.372535 10.073739 3.474602 13 C 3.279557 4.392366 2.995670 10.065800 4.261274 14 C 4.643379 5.865769 2.475187 10.054776 5.731789 15 C 5.728931 6.882232 3.142671 10.328170 6.747321 16 C 4.824597 6.462768 1.306932 8.896088 6.078186 17 C 6.178790 8.081677 2.310732 7.761877 7.491264 18 C 5.454422 7.519071 1.378909 6.863522 6.779197 19 C 8.585379 10.826200 6.482722 1.168934 9.588236 20 C 5.903950 8.120290 2.458073 5.399978 7.182104 21 C 6.920575 9.145279 3.740408 4.834626 8.168772 22 C 7.661818 9.925719 4.881734 3.513772 8.833994 23 C 7.524301 9.794286 5.090334 2.593314 8.621590 24 C 6.598293 8.843090 4.239585 3.516758 7.689721 25 C 5.727783 7.963714 2.855780 4.838371 6.922534 26 C 3.899434 4.230632 4.451208 11.420020 4.491465 27 C 4.229217 4.345752 5.228441 11.632714 4.575354 28 C 5.264702 4.826249 6.577284 12.960208 5.336840 29 C 5.942762 5.194250 7.239986 14.026987 5.966635 30 C 5.712101 5.091351 6.705068 13.860743 5.899776 31 C 4.755665 4.618402 5.372558 12.621421 5.203293 32 H 2.100230 2.148884 6.607806 10.300252 1.081457 33 H 3.242903 2.151395 6.188289 12.524813 3.145454 34 H 3.313053 5.133721 2.001285 8.233830 4.479994 35 H 5.115092 6.048141 3.324652 10.955410 6.118728 36 H 7.040434 8.951331 3.354305 7.716389 8.338785 37 H 7.334303 9.484636 4.089509 5.637871 8.594896 38 H 8.541906 10.786949 5.844777 3.492921 9.691771 39 H 6.790090 8.964986 4.875480 3.498892 7.774686 40 H 5.191935 7.348066 2.495362 5.653295 6.359411 41 H 4.049990 4.508349 4.987246 10.850580 4.443210 42 H 6.870410 5.887533 8.314625 15.038405 6.758344 43 H 6.505531 5.721399 7.457208 14.756581 6.650483 44 H 3.276326 3.960560 3.993935 10.921782 4.123660 45 H 2.549372 4.210853 2.757019 9.167089 3.777265 46 H 5.623695 6.954243 2.953728 9.594589 6.649792 47 H 6.660670 7.876696 3.435660 10.484047 7.734280 48 H 6.020903 6.836949 4.154758 11.293031 6.882790 11 12 13 14 15 11 C 0.000000 12 C 2.524503 0.000000 13 C 3.372408 1.549390 0.000000 14 C 4.748546 2.539003 1.562502 0.000000 15 C 5.844340 3.903100 2.548516 1.528703 0.000000 16 C 5.432013 2.934930 2.518431 1.499969 2.481714 17 C 7.164288 4.701265 4.795834 3.907575 4.697726 18 C 6.733902 4.346678 4.276844 3.664907 4.338361 19 C 10.657181 8.985614 8.972731 8.916596 9.222319 20 C 7.529380 5.347914 5.303522 4.925292 5.451746 21 C 8.590679 6.446329 6.579870 6.148588 6.732271 22 C 9.513697 7.529583 7.649974 7.345497 7.842827 23 C 9.508398 7.692826 7.672570 7.543499 7.900864 24 C 8.561600 6.800355 6.612386 6.588526 6.846556 25 C 7.528234 5.581359 5.344262 5.224610 5.544847 26 C 3.217593 2.512379 1.520030 2.533683 3.005679 27 C 3.683342 3.578679 2.532606 3.622757 3.671169 28 C 4.285077 4.714002 3.805388 4.772719 4.683117 29 C 4.505051 5.070730 4.348085 5.129844 5.140805 30 C 4.124577 4.381797 3.844255 4.427457 4.687343 31 C 3.469391 3.100321 2.556285 3.126743 3.652727 32 H 3.127596 4.461998 5.182158 6.647413 7.598807 33 H 1.082268 2.853843 3.583652 4.787176 5.852868 34 H 4.474140 2.644952 1.927064 2.494973 3.051048 35 H 4.810630 2.753727 2.163458 1.094335 2.152194 36 H 8.054403 5.641356 5.847601 4.943740 5.708410 37 H 8.844790 6.632667 6.887361 6.321470 7.007226 38 H 10.386388 8.417564 8.625976 8.281158 8.816702 39 H 8.797495 7.234885 6.940386 7.061554 7.194414 40 H 6.907754 5.039460 4.591290 4.590930 4.787602 41 H 4.053929 3.822870 2.728980 3.865019 3.808165 42 H 5.324747 6.116795 5.431464 6.181805 6.110365 43 H 4.731858 5.059818 4.692239 5.103380 5.409547 44 H 2.715985 1.092658 2.188713 2.761565 4.194520 45 H 3.312179 1.092676 2.174113 2.778741 4.186639 46 H 6.066269 4.193396 2.771209 2.164184 1.092570 47 H 6.790306 4.704468 3.505261 2.171825 1.092386 48 H 5.797624 4.234758 2.810276 2.171204 1.093055 16 17 18 19 20 16 C 0.000000 17 C 2.430042 0.000000 18 C 2.227205 1.375277 0.000000 19 C 7.736116 6.607163 5.694591 0.000000 20 C 3.590631 2.532587 1.463604 4.231049 0.000000 21 C 4.723649 3.010523 2.498806 3.715126 1.403939 22 C 5.978183 4.391612 3.769209 2.451396 2.425816 23 C 6.327733 5.207898 4.270217 1.424382 2.806668 24 C 5.537347 4.951233 3.760719 2.451701 2.425631 25 C 4.153362 3.775755 2.484855 3.716902 1.403134 26 C 3.857011 6.219704 5.762480 10.353167 6.788524 27 C 4.882640 7.241942 6.588238 10.629692 7.428221 28 C 6.135577 8.529797 7.939613 11.975720 8.809184 29 C 6.575976 8.965124 8.567454 13.002648 9.585737 30 C 5.857940 8.167853 7.956382 12.786920 9.106525 31 C 4.510351 6.800300 6.595983 11.528499 7.767839 32 H 6.899000 8.166098 7.360030 9.516257 7.571671 33 H 5.644564 7.477757 7.198971 11.501977 8.143586 34 H 2.487570 4.245796 3.242485 7.167467 3.855494 35 H 2.114170 4.246554 4.326435 9.803367 5.695825 36 H 3.488933 1.080471 2.218731 6.602241 2.938027 37 H 4.834323 2.704726 2.725725 4.580972 2.163272 38 H 6.868653 5.049089 4.643798 2.672675 3.409540 39 H 6.178229 5.895940 4.631285 2.673789 3.409152 40 H 3.769792 4.055639 2.686466 4.591816 2.151658 41 H 4.914115 7.166920 6.332726 9.891318 6.988433 42 H 7.641345 10.032632 9.645763 14.028609 10.659233 43 H 6.496344 8.711132 8.644844 13.664627 9.868135 44 H 3.248767 4.913885 4.856061 9.813908 6.006127 45 H 2.573661 3.879621 3.497619 8.070645 4.430337 46 H 2.768737 4.831101 4.181422 8.526265 5.056105 47 H 2.701426 4.532796 4.390210 9.371507 5.547127 48 H 3.435914 5.727425 5.395347 10.203434 6.502155 21 22 23 24 25 21 C 0.000000 22 C 1.383400 0.000000 23 C 2.413228 1.404210 0.000000 24 C 2.787269 2.426059 1.402864 0.000000 25 C 2.413763 2.788343 2.413964 1.384945 0.000000 26 C 8.086608 9.137073 9.088892 7.958090 6.732579 27 C 8.784338 9.705545 9.461294 8.218228 7.115458 28 C 10.165916 11.090920 10.828050 9.566645 8.485491 29 C 10.903501 11.927374 11.792845 10.588703 9.427607 30 C 10.358068 11.478623 11.505107 10.396123 9.149385 31 C 8.997059 10.138290 10.220918 9.160962 7.884445 32 H 8.493078 9.006638 8.680581 7.776154 7.182941 33 H 9.212809 10.225414 10.298963 9.356067 8.242097 34 H 5.214450 6.101309 5.922537 4.768222 3.573298 35 H 6.810143 8.079358 8.406649 7.537413 6.159582 36 H 2.898056 4.226378 5.275230 5.301844 4.311104 37 H 1.085718 2.131638 3.391490 3.872885 3.402999 38 H 2.146702 1.084813 2.158277 3.408190 3.873137 39 H 3.872146 3.408498 2.157152 1.084890 2.147644 40 H 3.395917 3.872885 3.397565 2.142746 1.084565 41 H 8.363454 9.170720 8.793767 7.497048 6.494886 42 H 11.982511 12.997249 12.836761 11.613633 10.472900 43 H 11.070410 12.242793 12.354491 11.294116 10.015813 44 H 7.012067 8.182313 8.486782 7.679579 6.420733 45 H 5.444168 6.526869 6.768196 5.984067 4.783077 46 H 6.399266 7.379895 7.268322 6.121276 4.901920 47 H 6.720777 7.868303 8.038670 7.091879 5.795832 48 H 7.800883 8.898086 8.904603 7.796041 6.521457 26 27 28 29 30 26 C 0.000000 27 C 1.395695 0.000000 28 C 2.408529 1.386641 0.000000 29 C 2.828391 2.431586 1.386558 0.000000 30 C 2.446029 2.788987 2.382763 1.390984 0.000000 31 C 1.396076 2.380695 2.721876 2.395012 1.385287 32 H 5.441710 5.362783 6.079562 6.804894 6.865605 33 H 3.120031 3.726536 4.095509 3.980994 3.406208 34 H 3.190851 3.604370 4.990245 5.874449 5.632468 35 H 2.739319 4.016930 4.970326 5.026683 4.075511 36 H 7.264508 8.312374 9.593617 9.993399 9.147247 37 H 8.398382 9.233499 10.598132 11.220893 10.552802 38 H 10.127363 10.740897 12.127387 12.933169 12.437866 39 H 8.174635 8.251844 9.551665 10.668467 10.616586 40 H 5.886861 6.153593 7.506362 8.501855 8.317124 41 H 2.148380 1.082447 2.148028 3.406394 3.871313 42 H 3.911860 3.407088 2.148250 1.083690 2.164392 43 H 3.412786 3.872504 3.380694 2.164533 1.084072 44 H 2.794623 4.051982 4.998719 5.056629 4.114392 45 H 3.457560 4.456454 5.683233 6.125310 5.443284 46 H 3.345144 3.684467 4.790393 5.511118 5.290545 47 H 4.010188 4.726960 5.655990 5.995728 5.448389 48 H 2.668734 3.175700 3.939652 4.285007 3.918285 31 32 33 34 35 31 C 0.000000 32 H 6.224680 0.000000 33 H 2.921842 4.160808 0.000000 34 H 4.431145 5.114354 5.040590 0.000000 35 H 2.805930 7.111907 4.623584 3.503666 0.000000 36 H 7.783119 8.976201 8.362104 5.285880 5.186618 37 H 9.172934 8.990643 9.386173 5.762575 6.831038 38 H 11.083084 9.836830 11.091642 7.138207 8.953904 39 H 9.454658 7.758430 9.636987 5.025925 8.072042 40 H 7.107669 6.660641 7.607587 2.728514 5.607567 41 H 3.369617 5.079627 4.356112 3.165470 4.504039 42 H 3.389090 7.538145 4.741357 6.927965 6.033491 43 H 2.136138 7.636813 3.843354 6.553762 4.550133 44 H 2.861800 5.163896 2.661638 3.609367 2.525789 45 H 4.125487 4.631083 3.787212 2.488776 3.130739 46 H 4.294084 7.390171 6.243776 2.607716 3.060371 47 H 4.457354 8.592584 6.745940 3.876087 2.518134 48 H 3.120845 7.762847 5.668667 3.706808 2.475926 36 37 38 39 40 36 H 0.000000 37 H 2.231420 0.000000 38 H 4.672896 2.456544 0.000000 39 H 6.324995 4.957739 4.303241 0.000000 40 H 4.796859 4.299902 4.957687 2.473198 0.000000 41 H 8.242203 8.923546 10.228297 7.426145 5.484005 42 H 11.056439 12.303530 14.007710 11.654614 9.528961 43 H 9.637145 11.180263 13.169338 11.568875 9.229059 44 H 5.776840 7.044347 9.010774 8.189844 5.948670 45 H 4.770622 5.610540 7.381957 6.516984 4.403349 46 H 5.856300 6.832154 8.399174 6.355165 4.043058 47 H 5.441590 6.897459 8.786164 7.521167 5.167525 48 H 6.734734 8.080095 9.883906 8.064861 5.693348 41 42 43 44 45 41 H 0.000000 42 H 4.290555 0.000000 43 H 4.954914 2.523465 0.000000 44 H 4.529806 6.057889 4.584898 0.000000 45 H 4.515371 7.181945 6.104749 1.773844 0.000000 46 H 3.506169 6.473989 6.132113 4.725595 4.366214 47 H 4.883730 6.916077 6.040116 4.868166 4.860486 48 H 3.511460 5.187893 4.633335 4.427101 4.755254 46 47 48 46 H 0.000000 47 H 1.773403 0.000000 48 H 1.771500 1.770619 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): 0.2377882 0.0707745 0.0647126 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.8725163984 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.75D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-12668.chk" B after Tr= -0.020341 0.006153 -0.004966 Rot= 1.000000 -0.000130 -0.000113 0.000569 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= 39748800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 483. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 3483 3404. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1142. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1107 594. Error on total polarization charges = 0.00863 SCF Done: E(RM06L) = -1795.28576892 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000218008 -0.000075468 0.000143202 2 9 0.000146769 -0.000062215 -0.000045167 3 9 0.000219385 -0.000075372 -0.000093773 4 8 -0.000001622 -0.000510802 0.000274403 5 7 0.000078922 0.000586879 -0.000113709 6 7 0.000038360 -0.000174971 -0.000039534 7 7 0.000171373 0.000200035 -0.000148014 8 7 0.000238924 -0.000000678 -0.000103380 9 7 0.000288349 -0.000210459 0.000172283 10 6 0.000021835 -0.000163814 0.000209241 11 6 -0.000219059 -0.000107951 -0.000180822 12 6 -0.000276444 -0.000053205 0.000236925 13 6 0.000190033 0.000163868 -0.000128120 14 6 -0.000600626 -0.000242578 -0.000153371 15 6 0.000133602 0.000089159 -0.000049900 16 6 0.000458736 0.000099176 0.000037603 17 6 -0.000053412 0.000124895 -0.000003553 18 6 -0.000115674 0.000055760 -0.000128121 19 6 -0.000508598 0.000402101 -0.000281238 20 6 -0.000114352 0.000006499 -0.000015948 21 6 -0.000172511 0.000106331 0.000223764 22 6 -0.000083849 -0.000068086 0.000371494 23 6 0.000097753 -0.000065955 -0.000054763 24 6 0.000320928 -0.000094729 -0.000179923 25 6 0.000204239 -0.000091539 -0.000088326 26 6 -0.000125024 0.000183125 0.000144526 27 6 -0.000017176 0.000090885 -0.000104559 28 6 -0.000064830 0.000003740 0.000115606 29 6 -0.000222987 0.000067855 0.000098639 30 6 0.000001970 0.000050703 -0.000151901 31 6 0.000001485 -0.000166917 0.000026784 32 1 -0.000055072 -0.000009145 -0.000012807 33 1 -0.000019215 -0.000031241 0.000227053 34 1 0.000075392 0.000156158 -0.000023882 35 1 0.000025076 -0.000099722 0.000027880 36 1 -0.000001512 -0.000014034 -0.000014457 37 1 0.000100213 -0.000063456 -0.000031832 38 1 -0.000064720 0.000039880 -0.000059081 39 1 -0.000030180 0.000021906 -0.000050771 40 1 0.000015389 -0.000002800 0.000017632 41 1 0.000043844 -0.000051549 -0.000063378 42 1 -0.000013871 0.000014505 -0.000026772 43 1 0.000059284 -0.000011479 -0.000003863 44 1 0.000202130 -0.000164549 0.000127429 45 1 -0.000139272 0.000085848 -0.000098381 46 1 -0.000032180 -0.000068478 -0.000001295 47 1 0.000041636 0.000099898 -0.000013819 48 1 -0.000025430 0.000031986 0.000009997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000600626 RMS 0.000162769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000474778 RMS 0.000103472 Search for a local minimum. Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -1.29D-05 DEPred=-1.47D-05 R= 8.79D-01 TightC=F SS= 1.41D+00 RLast= 8.99D-02 DXNew= 7.1352D-01 2.6958D-01 Trust test= 8.79D-01 RLast= 8.99D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00060 0.00390 0.00393 0.00645 0.00916 Eigenvalues --- 0.01116 0.01217 0.01278 0.01558 0.01595 Eigenvalues --- 0.01741 0.01779 0.01817 0.01916 0.02041 Eigenvalues --- 0.02049 0.02120 0.02124 0.02133 0.02158 Eigenvalues --- 0.02174 0.02175 0.02189 0.02202 0.02209 Eigenvalues --- 0.02217 0.02230 0.02235 0.02243 0.02254 Eigenvalues --- 0.02258 0.02297 0.02333 0.02448 0.02501 Eigenvalues --- 0.02625 0.03122 0.04331 0.04502 0.04996 Eigenvalues --- 0.05384 0.05415 0.05620 0.05675 0.05899 Eigenvalues --- 0.06863 0.07500 0.08064 0.09561 0.12617 Eigenvalues --- 0.15617 0.15977 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16006 Eigenvalues --- 0.16012 0.16056 0.16079 0.16338 0.17894 Eigenvalues --- 0.18715 0.19333 0.21094 0.21952 0.22177 Eigenvalues --- 0.22474 0.23032 0.23221 0.23546 0.23748 Eigenvalues --- 0.23870 0.24455 0.24808 0.24989 0.24995 Eigenvalues --- 0.25000 0.25069 0.25333 0.25800 0.26424 Eigenvalues --- 0.26804 0.28266 0.29206 0.29609 0.30125 Eigenvalues --- 0.31128 0.33592 0.34103 0.34413 0.34471 Eigenvalues --- 0.34528 0.34584 0.34772 0.35000 0.35327 Eigenvalues --- 0.35397 0.35414 0.35451 0.35501 0.35531 Eigenvalues --- 0.35678 0.35825 0.35935 0.36346 0.37228 Eigenvalues --- 0.38418 0.39816 0.41454 0.42260 0.42315 Eigenvalues --- 0.42868 0.43102 0.44778 0.45180 0.46272 Eigenvalues --- 0.46675 0.46694 0.46917 0.47140 0.47446 Eigenvalues --- 0.47957 0.48427 0.48980 0.50821 0.51781 Eigenvalues --- 0.52364 0.53443 0.54291 0.58289 0.62485 Eigenvalues --- 0.63161 0.67300 1.24589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.81873563D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.50704 -0.26769 0.69788 -0.39666 -0.38066 RFO-DIIS coefs: -0.15954 0.00461 0.05273 -0.05771 Iteration 1 RMS(Cart)= 0.03337533 RMS(Int)= 0.00032078 Iteration 2 RMS(Cart)= 0.00049230 RMS(Int)= 0.00000538 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29304 0.00022 -0.00130 0.00055 -0.00075 3.29229 R2 3.23688 -0.00013 0.00064 -0.00036 0.00027 3.23715 R3 2.57025 -0.00016 0.00091 -0.00030 0.00062 2.57087 R4 2.54505 0.00025 -0.00107 0.00039 -0.00068 2.54437 R5 2.66233 0.00030 -0.00091 0.00042 -0.00049 2.66184 R6 1.84070 -0.00010 -0.00017 -0.00007 -0.00023 1.84046 R7 2.56781 0.00000 -0.00036 -0.00003 -0.00039 2.56742 R8 2.55082 -0.00012 0.00060 -0.00014 0.00047 2.55129 R9 2.73242 0.00021 -0.00158 0.00070 -0.00088 2.73154 R10 2.50631 -0.00007 0.00034 -0.00010 0.00024 2.50655 R11 2.56819 0.00023 -0.00042 0.00035 -0.00007 2.56811 R12 2.49926 0.00022 -0.00082 0.00029 -0.00053 2.49874 R13 2.46974 -0.00001 0.00011 0.00010 0.00022 2.46996 R14 2.60576 0.00002 -0.00036 0.00018 -0.00018 2.60558 R15 2.20897 0.00039 -0.00035 0.00025 -0.00010 2.20887 R16 2.04366 -0.00005 0.00013 -0.00013 0.00000 2.04366 R17 2.04519 -0.00014 0.00035 -0.00032 0.00003 2.04522 R18 2.92792 0.00024 -0.00107 0.00102 -0.00004 2.92788 R19 2.06482 -0.00028 0.00057 -0.00056 0.00001 2.06484 R20 2.06486 -0.00012 0.00071 -0.00043 0.00028 2.06514 R21 2.95270 0.00009 -0.00030 0.00104 0.00073 2.95343 R22 2.87244 0.00012 0.00019 0.00005 0.00024 2.87268 R23 2.88883 -0.00010 -0.00002 -0.00020 -0.00022 2.88861 R24 2.83453 -0.00011 -0.00059 0.00035 -0.00024 2.83429 R25 2.06799 -0.00008 0.00048 -0.00037 0.00011 2.06810 R26 2.06466 0.00001 -0.00004 0.00001 -0.00003 2.06462 R27 2.06431 -0.00009 0.00016 -0.00024 -0.00008 2.06423 R28 2.06557 -0.00000 -0.00004 0.00005 0.00001 2.06559 R29 2.59890 0.00006 0.00015 -0.00002 0.00013 2.59903 R30 2.04180 -0.00001 0.00003 -0.00001 0.00003 2.04182 R31 2.76581 0.00004 -0.00007 0.00007 -0.00000 2.76581 R32 2.69169 -0.00030 0.00070 -0.00064 0.00006 2.69175 R33 2.65306 0.00021 -0.00047 0.00043 -0.00004 2.65302 R34 2.65154 0.00029 -0.00059 0.00063 0.00004 2.65158 R35 2.61425 -0.00001 -0.00006 -0.00010 -0.00015 2.61410 R36 2.05171 -0.00012 0.00034 -0.00028 0.00006 2.05177 R37 2.65357 0.00021 -0.00042 0.00047 0.00005 2.65362 R38 2.05000 -0.00005 0.00018 -0.00009 0.00009 2.05009 R39 2.65103 0.00019 -0.00039 0.00036 -0.00003 2.65099 R40 2.61717 -0.00004 0.00003 -0.00015 -0.00012 2.61705 R41 2.05014 -0.00002 0.00012 -0.00001 0.00010 2.05025 R42 2.04953 -0.00002 0.00010 -0.00005 0.00004 2.04957 R43 2.63748 0.00015 -0.00022 0.00017 -0.00005 2.63743 R44 2.63820 -0.00012 -0.00009 -0.00016 -0.00025 2.63795 R45 2.62037 -0.00001 0.00016 -0.00000 0.00016 2.62053 R46 2.04553 0.00004 -0.00020 0.00014 -0.00006 2.04547 R47 2.62022 0.00012 -0.00011 0.00021 0.00010 2.62032 R48 2.62858 -0.00015 0.00018 -0.00025 -0.00007 2.62851 R49 2.04788 0.00003 -0.00004 0.00006 0.00001 2.04789 R50 2.61781 0.00008 -0.00029 0.00013 -0.00017 2.61765 R51 2.04860 -0.00005 0.00015 -0.00012 0.00003 2.04863 A1 1.55982 -0.00007 0.00003 0.00012 0.00015 1.55997 A2 1.85894 0.00000 0.00163 -0.00078 0.00085 1.85979 A3 1.91411 0.00014 -0.00040 0.00032 -0.00009 1.91401 A4 2.11378 -0.00026 0.00400 -0.00095 0.00303 2.11680 A5 2.25271 0.00012 -0.00316 0.00050 -0.00268 2.25004 A6 1.77596 -0.00003 0.00048 -0.00027 0.00021 1.77617 A7 1.77962 -0.00009 0.00066 -0.00031 0.00035 1.77997 A8 1.95500 -0.00020 0.00015 -0.00033 -0.00017 1.95483 A9 2.02243 0.00003 -0.00065 0.00030 -0.00035 2.02208 A10 2.11386 -0.00002 0.00019 -0.00021 -0.00002 2.11384 A11 2.14686 -0.00000 0.00045 -0.00009 0.00037 2.14723 A12 1.93262 -0.00004 -0.00007 -0.00004 -0.00011 1.93252 A13 2.14037 -0.00009 -0.00019 -0.00043 -0.00062 2.13974 A14 2.21012 0.00013 0.00029 0.00045 0.00074 2.21086 A15 1.96258 -0.00007 0.00152 0.00035 0.00187 1.96445 A16 1.89296 -0.00001 -0.00308 0.00038 -0.00269 1.89027 A17 1.86841 0.00009 0.00285 -0.00008 0.00278 1.87119 A18 1.93180 0.00012 -0.00097 0.00074 -0.00023 1.93158 A19 1.91175 -0.00005 -0.00128 -0.00049 -0.00178 1.90997 A20 1.89413 -0.00008 0.00107 -0.00098 0.00009 1.89422 A21 1.91374 -0.00000 -0.00036 0.00029 -0.00008 1.91366 A22 1.92954 -0.00013 0.00023 -0.00022 0.00001 1.92955 A23 1.86453 0.00010 0.00036 -0.00019 0.00016 1.86470 A24 1.90857 -0.00003 -0.00099 0.00009 -0.00091 1.90766 A25 1.91759 0.00006 0.00168 0.00038 0.00206 1.91965 A26 1.92952 -0.00000 -0.00086 -0.00033 -0.00119 1.92833 A27 1.93834 0.00002 0.00013 -0.00030 -0.00017 1.93818 A28 1.93078 -0.00047 -0.00102 -0.00033 -0.00135 1.92943 A29 1.88028 0.00019 -0.00074 0.00040 -0.00034 1.87994 A30 1.92069 0.00037 -0.00101 0.00138 0.00036 1.92105 A31 1.90498 -0.00014 0.00132 -0.00072 0.00060 1.90558 A32 1.88744 0.00004 0.00141 -0.00047 0.00094 1.88838 A33 1.92323 0.00011 -0.00098 0.00063 -0.00036 1.92287 A34 1.93401 -0.00009 0.00056 -0.00056 -0.00000 1.93400 A35 1.93245 -0.00005 0.00046 -0.00021 0.00024 1.93269 A36 1.89392 -0.00001 -0.00007 0.00004 -0.00003 1.89389 A37 1.89009 0.00001 -0.00057 0.00037 -0.00021 1.88988 A38 1.88895 0.00003 0.00061 -0.00025 0.00036 1.88931 A39 1.98691 0.00012 0.00023 -0.00006 0.00016 1.98706 A40 2.13938 -0.00008 0.00299 -0.00068 0.00230 2.14168 A41 2.15688 -0.00005 -0.00318 0.00075 -0.00245 2.15444 A42 1.93217 0.00001 -0.00018 -0.00015 -0.00033 1.93184 A43 2.10215 -0.00001 -0.00015 0.00006 -0.00009 2.10205 A44 2.24874 -0.00000 0.00032 0.00008 0.00040 2.24914 A45 1.99084 0.00013 -0.00022 0.00042 0.00019 1.99104 A46 2.08880 -0.00006 -0.00026 -0.00007 -0.00033 2.08847 A47 2.20349 -0.00007 0.00048 -0.00034 0.00014 2.20363 A48 2.11589 -0.00005 0.00046 -0.00028 0.00018 2.11607 A49 2.09719 -0.00005 -0.00014 -0.00010 -0.00024 2.09696 A50 2.07009 0.00009 -0.00032 0.00038 0.00006 2.07015 A51 2.11158 -0.00004 0.00017 -0.00020 -0.00003 2.11155 A52 2.09653 0.00004 -0.00013 0.00025 0.00012 2.09665 A53 2.07502 0.00000 -0.00004 -0.00005 -0.00009 2.07493 A54 2.09305 -0.00013 0.00056 -0.00047 0.00009 2.09314 A55 2.10094 -0.00002 0.00037 -0.00030 0.00006 2.10101 A56 2.08918 0.00015 -0.00092 0.00077 -0.00015 2.08903 A57 2.09686 -0.00016 0.00041 -0.00039 0.00002 2.09688 A58 2.09895 -0.00009 0.00071 -0.00056 0.00014 2.09909 A59 2.08738 0.00025 -0.00111 0.00095 -0.00016 2.08722 A60 2.09387 -0.00017 0.00087 -0.00070 0.00018 2.09405 A61 2.08922 0.00015 -0.00093 0.00073 -0.00019 2.08903 A62 2.10009 0.00002 0.00005 -0.00004 0.00002 2.10011 A63 2.11038 -0.00000 -0.00017 0.00004 -0.00013 2.11025 A64 2.08033 0.00002 -0.00039 0.00025 -0.00014 2.08018 A65 2.09245 -0.00001 0.00056 -0.00028 0.00028 2.09273 A66 2.10371 0.00017 -0.00015 0.00023 0.00007 2.10378 A67 2.13655 -0.00005 -0.00001 0.00008 0.00006 2.13661 A68 2.04247 -0.00012 0.00021 -0.00027 -0.00006 2.04241 A69 2.09289 0.00004 -0.00010 0.00015 0.00005 2.09294 A70 2.08872 0.00005 -0.00043 0.00021 -0.00023 2.08849 A71 2.10156 -0.00010 0.00053 -0.00035 0.00018 2.10174 A72 2.07014 -0.00004 0.00041 -0.00016 0.00025 2.07039 A73 2.07464 0.00008 -0.00029 0.00026 -0.00004 2.07461 A74 2.13840 -0.00003 -0.00011 -0.00010 -0.00022 2.13818 A75 2.06221 0.00001 0.00011 0.00005 0.00016 2.06236 A76 2.10034 0.00001 -0.00041 0.00008 -0.00033 2.10001 A77 2.12063 -0.00002 0.00030 -0.00013 0.00017 2.12081 A78 2.08106 -0.00002 -0.00007 -0.00010 -0.00017 2.08089 A79 2.12033 -0.00002 0.00037 -0.00014 0.00023 2.12056 A80 2.08179 0.00005 -0.00030 0.00024 -0.00006 2.08173 A81 2.08072 -0.00012 0.00004 -0.00025 -0.00022 2.08050 A82 2.05299 -0.00000 0.00000 -0.00005 -0.00005 2.05294 A83 2.14934 0.00012 -0.00004 0.00028 0.00024 2.14958 A84 3.13892 0.00017 0.00497 -0.00296 0.00201 3.14093 A85 3.14148 0.00007 0.00019 0.00138 0.00157 3.14305 D1 -0.00130 0.00005 0.00022 0.00081 0.00103 -0.00027 D2 3.13469 0.00009 0.00425 0.00142 0.00570 3.14039 D3 0.00540 -0.00004 -0.00059 -0.00052 -0.00111 0.00429 D4 -3.12066 -0.00001 0.00024 -0.00006 0.00018 -3.12048 D5 1.24401 -0.00017 0.01145 -0.00384 0.00761 1.25162 D6 -0.86160 -0.00005 0.01277 -0.00399 0.00878 -0.85282 D7 -2.96195 -0.00003 0.01346 -0.00334 0.01012 -2.95183 D8 0.00638 0.00001 -0.00165 0.00037 -0.00128 0.00510 D9 3.07738 -0.00003 0.00361 -0.00144 0.00222 3.07960 D10 -0.00824 -0.00001 0.00184 -0.00059 0.00126 -0.00698 D11 -3.13774 0.00006 -0.00085 0.00167 0.00081 -3.13693 D12 -3.07196 0.00006 -0.00442 0.00149 -0.00290 -3.07486 D13 0.08172 0.00012 -0.00711 0.00374 -0.00335 0.07837 D14 -1.52450 0.00017 0.01828 0.00550 0.02376 -1.50074 D15 2.61649 0.00007 0.02067 0.00405 0.02471 2.64120 D16 0.57585 0.00012 0.01946 0.00505 0.02452 0.60037 D17 1.53143 0.00011 0.02491 0.00327 0.02819 1.55962 D18 -0.61076 0.00001 0.02730 0.00183 0.02913 -0.58162 D19 -2.65140 0.00007 0.02610 0.00283 0.02894 -2.62246 D20 -0.00278 -0.00001 0.00101 -0.00005 0.00096 -0.00181 D21 3.13028 0.00000 0.00055 -0.00006 0.00049 3.13076 D22 -0.00190 0.00000 0.00003 -0.00028 -0.00025 -0.00216 D23 -3.13478 -0.00001 0.00050 -0.00027 0.00023 -3.13455 D24 0.00598 0.00000 -0.00112 0.00050 -0.00061 0.00537 D25 3.13488 -0.00007 0.00170 -0.00187 -0.00015 3.13473 D26 -0.00320 -0.00004 0.00021 -0.00086 -0.00064 -0.00385 D27 -3.13913 -0.00008 -0.00392 -0.00147 -0.00537 3.13868 D28 0.00757 0.00001 -0.00069 0.00045 -0.00024 0.00733 D29 3.13867 0.00003 -0.00048 0.00078 0.00030 3.13897 D30 1.03740 0.00014 0.02714 -0.00009 0.02704 1.06444 D31 -3.12751 -0.00004 0.02657 -0.00013 0.02644 -3.10107 D32 -1.00682 -0.00002 0.02594 -0.00025 0.02568 -0.98114 D33 -3.12561 0.00016 0.02355 0.00117 0.02472 -3.10088 D34 -1.00733 -0.00002 0.02298 0.00114 0.02411 -0.98321 D35 1.11336 -0.00000 0.02235 0.00102 0.02336 1.13672 D36 -1.03776 0.00010 0.02346 0.00011 0.02357 -1.01419 D37 1.08052 -0.00007 0.02288 0.00007 0.02296 1.10348 D38 -3.08198 -0.00006 0.02225 -0.00005 0.02221 -3.05977 D39 -1.01235 -0.00012 0.00638 -0.00071 0.00567 -1.00668 D40 1.12581 0.00003 0.00446 0.00061 0.00508 1.13089 D41 -3.09768 -0.00007 0.00515 0.00010 0.00525 -3.09243 D42 -3.12104 -0.00002 0.00733 -0.00098 0.00634 -3.11470 D43 -0.98288 0.00013 0.00541 0.00034 0.00575 -0.97713 D44 1.07681 0.00003 0.00610 -0.00017 0.00593 1.08274 D45 1.04868 -0.00007 0.00643 -0.00130 0.00513 1.05381 D46 -3.09635 0.00008 0.00451 0.00003 0.00454 -3.09181 D47 -1.03665 -0.00003 0.00520 -0.00049 0.00471 -1.03194 D48 -0.01533 -0.00006 0.00618 -0.00047 0.00570 -0.00963 D49 -3.12358 -0.00010 0.00487 -0.00166 0.00321 -3.12038 D50 2.05939 0.00003 0.00686 -0.00004 0.00683 2.06622 D51 -1.04886 -0.00000 0.00555 -0.00123 0.00433 -1.04453 D52 -2.11569 0.00003 0.00617 0.00010 0.00627 -2.10942 D53 1.05924 -0.00001 0.00486 -0.00108 0.00377 1.06301 D54 1.01193 -0.00013 -0.00461 0.00314 -0.00147 1.01047 D55 3.10832 -0.00013 -0.00498 0.00324 -0.00174 3.10658 D56 -1.07867 -0.00019 -0.00355 0.00242 -0.00113 -1.07980 D57 -1.13206 0.00020 -0.00270 0.00281 0.00011 -1.13195 D58 0.96433 0.00021 -0.00307 0.00291 -0.00016 0.96417 D59 3.06053 0.00015 -0.00164 0.00208 0.00045 3.06097 D60 3.08244 0.00002 -0.00461 0.00300 -0.00162 3.08083 D61 -1.10436 0.00003 -0.00498 0.00309 -0.00189 -1.10625 D62 0.99184 -0.00003 -0.00355 0.00227 -0.00128 0.99056 D63 2.27258 0.00003 -0.02659 0.00207 -0.02452 2.24805 D64 -0.87516 0.00008 -0.02213 0.00273 -0.01940 -0.89456 D65 -1.86218 -0.00002 -0.02783 0.00242 -0.02541 -1.88758 D66 1.27327 0.00003 -0.02337 0.00308 -0.02028 1.25298 D67 0.21726 0.00004 -0.02596 0.00206 -0.02390 0.19336 D68 -2.93048 0.00009 -0.02150 0.00272 -0.01878 -2.94926 D69 -0.00844 0.00003 0.00085 0.00017 0.00101 -0.00743 D70 -3.13873 -0.00000 0.00063 -0.00020 0.00043 -3.13830 D71 3.11596 -0.00000 -0.00007 -0.00035 -0.00042 3.11554 D72 -0.01433 -0.00003 -0.00029 -0.00071 -0.00100 -0.01533 D73 3.01298 -0.00005 0.00438 -0.00189 0.00250 3.01547 D74 -0.13160 -0.00002 0.00414 -0.00135 0.00280 -0.12881 D75 -0.14050 -0.00001 0.00462 -0.00150 0.00311 -0.13739 D76 2.99811 0.00001 0.00438 -0.00096 0.00341 3.00152 D77 3.13369 0.00002 -0.00049 0.00057 0.00008 3.13377 D78 -0.01904 0.00002 -0.00086 0.00083 -0.00003 -0.01907 D79 -0.00496 -0.00000 -0.00025 0.00004 -0.00021 -0.00517 D80 3.12550 0.00000 -0.00062 0.00030 -0.00032 3.12517 D81 -3.13482 -0.00002 0.00053 -0.00069 -0.00017 -3.13499 D82 -0.00012 -0.00001 0.00055 -0.00054 0.00001 -0.00010 D83 0.00386 -0.00000 0.00029 -0.00017 0.00012 0.00399 D84 3.13856 0.00001 0.00032 -0.00001 0.00031 3.13887 D85 0.00239 0.00001 -0.00010 0.00020 0.00010 0.00249 D86 3.13941 -0.00000 0.00018 0.00002 0.00020 3.13960 D87 -3.12820 0.00000 0.00027 -0.00005 0.00022 -3.12799 D88 0.00881 -0.00001 0.00054 -0.00024 0.00031 0.00912 D89 -3.14129 -0.00002 0.00071 -0.00042 0.00029 -3.14100 D90 0.00135 -0.00001 0.00041 -0.00032 0.00009 0.00144 D91 0.00484 -0.00001 0.00044 -0.00024 0.00020 0.00505 D92 -3.13570 -0.00000 0.00013 -0.00014 -0.00000 -3.13570 D93 3.14021 0.00001 -0.00067 0.00029 -0.00038 3.13983 D94 0.00071 0.00001 -0.00072 0.00029 -0.00043 0.00028 D95 -0.00243 0.00001 -0.00037 0.00020 -0.00017 -0.00260 D96 3.14125 0.00000 -0.00042 0.00019 -0.00022 3.14102 D97 -0.00021 0.00000 0.00002 0.00005 0.00007 -0.00015 D98 -3.13487 -0.00001 -0.00001 -0.00011 -0.00011 -3.13498 D99 3.13928 0.00000 0.00006 0.00005 0.00012 3.13940 D100 0.00463 -0.00001 0.00004 -0.00010 -0.00006 0.00456 D101 -3.11192 -0.00002 -0.00275 -0.00032 -0.00307 -3.11499 D102 0.02294 -0.00000 -0.00288 0.00025 -0.00262 0.02032 D103 -0.00192 0.00002 -0.00151 0.00081 -0.00071 -0.00263 D104 3.13294 0.00003 -0.00164 0.00138 -0.00026 3.13268 D105 -0.01167 0.00003 0.00287 0.00191 0.00478 -0.00690 D106 3.11161 0.00002 0.00302 0.00002 0.00304 3.11464 D107 -3.12103 -0.00001 0.00161 0.00075 0.00236 -3.11867 D108 0.00225 -0.00002 0.00176 -0.00113 0.00062 0.00287 D109 3.14114 -0.00000 0.00062 -0.00019 0.00042 3.14157 D110 0.00064 -0.00001 0.00037 -0.00015 0.00022 0.00086 D111 0.00633 -0.00002 0.00075 -0.00077 -0.00003 0.00631 D112 -3.13418 -0.00003 0.00050 -0.00073 -0.00023 -3.13441 D113 -3.14004 -0.00000 0.00039 -0.00020 0.00019 -3.13985 D114 -0.00028 -0.00000 -0.00005 -0.00012 -0.00017 -0.00045 D115 0.00047 0.00000 0.00064 -0.00024 0.00040 0.00086 D116 3.14022 0.00000 0.00020 -0.00016 0.00004 3.14026 D117 -0.00020 -0.00000 -0.00043 -0.00006 -0.00049 -0.00069 D118 3.13817 -0.00001 -0.00036 -0.00038 -0.00074 3.13743 D119 -3.13994 -0.00000 0.00001 -0.00013 -0.00012 -3.14006 D120 -0.00156 -0.00001 0.00009 -0.00046 -0.00037 -0.00193 D121 3.12236 0.00000 -0.00064 -0.00110 -0.00174 3.12062 D122 -0.00120 0.00001 -0.00079 0.00077 -0.00002 -0.00122 D123 -0.01609 0.00000 -0.00072 -0.00078 -0.00150 -0.01758 D124 -3.13964 0.00002 -0.00087 0.00109 0.00022 -3.13942 Item Value Threshold Converged? Maximum Force 0.000475 0.000002 NO RMS Force 0.000103 0.000001 NO Maximum Displacement 0.174893 0.000006 NO RMS Displacement 0.033466 0.000004 NO Predicted change in Energy=-6.008500D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.888922 8.140351 6.748082 2 9 0 -1.944547 10.837993 2.899974 3 9 0 2.384180 9.427596 -0.056176 4 8 0 1.155436 8.399350 4.458116 5 7 0 1.100962 11.259367 4.991172 6 7 0 2.268211 11.030695 5.647740 7 7 0 2.467408 12.812845 4.246758 8 7 0 -0.467972 7.321565 6.516204 9 7 0 3.598754 3.975265 12.042353 10 6 0 3.044205 11.990639 5.162252 11 6 0 1.244741 12.316287 4.163544 12 6 0 -0.037519 10.384338 5.157209 13 6 0 0.003490 9.167471 4.199039 14 6 0 -1.286060 8.307737 4.400387 15 6 0 -1.269046 7.073121 3.499272 16 6 0 -1.425066 7.895401 5.835722 17 6 0 -2.138381 7.421552 8.109876 18 6 0 -0.848630 7.047570 7.812798 19 6 0 2.842334 4.501876 11.323469 20 6 0 0.096659 6.400538 8.723793 21 6 0 -0.198611 6.241493 10.087061 22 6 0 0.694884 5.620903 10.941525 23 6 0 1.919239 5.142263 10.447824 24 6 0 2.227069 5.299822 9.088269 25 6 0 1.324292 5.921490 8.241849 26 6 0 0.106173 9.643280 2.758924 27 6 0 1.211259 9.303788 1.976992 28 6 0 1.306928 9.771051 0.674870 29 6 0 0.337024 10.577850 0.099499 30 6 0 -0.768645 10.925456 0.868526 31 6 0 -0.862013 10.457701 2.169012 32 1 0 4.067855 12.102442 5.492698 33 1 0 0.439026 12.683250 3.541048 34 1 0 1.006352 7.954671 5.311682 35 1 0 -2.146378 8.931707 4.139211 36 1 0 -2.683250 7.300940 9.035091 37 1 0 -1.134758 6.616574 10.489298 38 1 0 0.457462 5.504861 11.993705 39 1 0 3.172783 4.931121 8.705135 40 1 0 1.560897 6.037164 7.189724 41 1 0 1.991901 8.681001 2.394550 42 1 0 0.448455 10.924099 -0.921331 43 1 0 -1.557039 11.556515 0.474260 44 1 0 -0.946348 10.969789 4.998498 45 1 0 -0.027046 10.032884 6.191927 46 1 0 -0.381942 6.469232 3.704299 47 1 0 -2.154875 6.456813 3.668634 48 1 0 -1.250291 7.363294 2.445596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.793439 0.000000 3 F 8.704053 5.428252 0.000000 4 O 4.654875 4.240835 4.790192 0.000000 5 N 5.360426 3.718304 5.520666 2.909779 0.000000 6 N 6.013390 5.033357 5.926047 3.094746 1.358618 7 N 7.535191 5.017890 5.475590 4.609218 2.198778 8 N 2.566159 5.255726 7.467686 2.834220 4.504837 9 N 9.352389 12.704657 13.325821 9.113889 10.441085 10 C 7.248556 5.597691 5.851224 4.118327 2.083320 11 C 6.419147 3.735441 5.239169 3.929013 1.350082 12 C 3.961926 2.989593 5.827466 2.419101 1.445469 13 C 3.989818 2.876293 4.882848 1.408585 2.491575 14 C 2.847606 3.014471 5.880961 2.443897 3.841747 15 C 3.783880 3.871656 5.615232 2.925129 5.036602 16 C 1.742204 4.188953 7.181396 2.968292 4.290728 17 C 1.713028 6.233195 9.547889 5.014048 5.911724 18 C 2.547661 6.301125 8.833818 4.134910 5.431548 19 C 8.186572 11.576522 12.408423 8.072731 9.423059 20 C 3.980461 7.600947 9.564711 4.828277 6.208808 21 C 4.689586 8.708061 10.941084 6.178576 7.268840 22 C 6.064342 9.942392 11.759850 7.068696 8.207549 23 C 6.767202 10.214706 11.354043 6.860657 8.237936 24 C 6.302257 9.293476 10.034146 5.673956 7.319186 25 C 4.990576 7.961968 9.070467 4.526029 6.253776 26 C 5.209873 2.377538 3.627758 2.352779 2.929893 27 C 6.397529 3.628332 2.350499 2.641421 3.594681 28 C 7.559647 4.081856 1.346425 4.027092 4.570336 29 C 7.781503 3.621588 2.353330 4.940972 4.997653 30 C 6.842629 2.348867 3.610950 4.792542 4.539068 31 C 5.517822 1.360444 4.068212 3.680612 3.529946 32 H 8.103758 6.668585 6.385888 4.823426 3.124861 33 H 6.480605 3.081781 5.227134 4.439151 2.137396 34 H 4.155825 4.778879 5.734267 0.973930 3.321550 35 H 2.825567 2.282623 6.194605 3.359625 4.085223 36 H 2.444856 7.120118 10.623213 6.073773 6.807546 37 H 4.404053 8.722040 11.466988 6.693164 7.535474 38 H 6.757266 10.812395 12.817946 8.102489 9.086468 39 H 7.132564 9.735404 9.879310 5.842556 7.624477 40 H 4.941592 7.330624 8.042133 3.634006 5.684767 41 H 6.562619 4.517044 2.591785 2.244394 3.766190 42 H 8.815172 4.509573 2.595196 5.984366 5.957841 43 H 7.266700 2.559399 4.510750 5.761625 5.249358 44 H 3.852319 2.327568 6.246640 3.364026 2.067701 45 H 3.475820 3.893836 6.724520 2.659473 2.053892 46 H 4.282780 4.709007 5.526710 2.580141 5.176914 47 H 3.585544 4.453068 6.580485 3.918532 5.950975 48 H 4.669081 3.572391 4.871303 3.303206 5.214185 6 7 8 9 10 6 N 0.000000 7 N 2.275630 0.000000 8 N 4.690263 6.627292 0.000000 9 N 9.614599 11.838668 7.633761 0.000000 10 C 1.326408 1.358988 5.997402 10.577785 0.000000 11 C 2.214289 1.322275 5.780627 11.712799 2.083635 12 C 2.444338 3.605721 3.378274 10.084835 3.475234 13 C 3.270979 4.400219 2.999817 10.069881 4.259578 14 C 4.647928 5.865844 2.473558 10.051436 5.735451 15 C 5.726298 6.889431 3.131345 10.309045 6.749194 16 C 4.848268 6.469731 1.307047 8.895420 6.099092 17 C 6.205327 8.074839 2.310855 7.762473 7.511607 18 C 5.501587 7.546599 1.378814 6.863485 6.827407 19 C 8.670005 10.922116 6.482173 1.168882 9.699635 20 C 5.967922 8.172024 2.457752 5.399950 7.254090 21 C 6.980633 9.186918 3.740338 4.835177 8.235428 22 C 7.730806 9.984276 4.881388 3.514599 8.915875 23 C 7.605012 9.878843 5.089771 2.593295 8.723707 24 C 6.684447 8.941113 4.238656 3.516047 7.800535 25 C 5.807268 8.047251 2.854868 4.837850 7.019729 26 C 3.865823 4.223178 4.453893 11.423947 4.462972 27 C 4.192105 4.363855 5.230055 11.636356 4.552444 28 C 5.219215 4.832971 6.578103 12.963922 5.299180 29 C 5.892159 5.170445 7.240547 14.030851 5.912384 30 C 5.663432 5.044475 6.706318 13.864838 5.840251 31 C 4.714676 4.576983 5.374821 12.625501 5.154408 32 H 2.100333 2.149062 6.669189 10.448399 1.081459 33 H 3.242685 2.151547 6.198538 12.573189 3.145627 34 H 3.341728 5.183686 2.006323 8.237606 4.523739 35 H 5.115662 6.030076 3.325613 10.955935 6.111123 36 H 7.064148 8.935240 3.354500 7.717987 8.354394 37 H 7.382774 9.504667 4.089877 5.638672 8.644173 38 H 8.607260 10.837975 5.844643 3.494245 9.768588 39 H 6.882638 9.082745 4.874499 3.497447 7.899705 40 H 5.273837 7.442625 2.493918 5.652636 6.461789 41 H 4.022518 4.552902 4.988695 10.853848 4.440859 42 H 6.817300 5.861116 8.314748 15.042200 6.699658 43 H 6.455534 5.657409 7.458281 14.760702 6.583098 44 H 3.280033 3.951671 3.980178 10.917748 4.122313 45 H 2.561243 4.211195 2.766012 9.168896 3.784919 46 H 5.622029 6.975277 2.939504 9.570211 6.659583 47 H 6.663404 7.880284 3.420833 10.458561 7.738512 48 H 6.006947 6.838353 4.145312 11.273407 6.872790 11 12 13 14 15 11 C 0.000000 12 C 2.522694 0.000000 13 C 3.384820 1.549367 0.000000 14 C 4.746527 2.538485 1.562889 0.000000 15 C 5.852450 3.902508 2.548592 1.528586 0.000000 16 C 5.428470 2.929245 2.517472 1.499844 2.481831 17 C 7.139852 4.680809 4.788580 3.907952 4.704765 18 C 6.742302 4.340977 4.275435 3.663866 4.334040 19 C 10.718295 8.995536 8.976877 8.913881 9.205042 20 C 7.557119 5.348756 5.304526 4.923531 5.441795 21 C 8.606651 6.441472 6.578069 6.147371 6.725801 22 C 9.543141 7.528947 7.649659 7.343685 7.832821 23 C 9.561053 7.700575 7.675917 7.540933 7.885160 24 C 8.628363 6.814242 6.618729 6.585276 6.826733 25 C 7.585007 5.593438 5.350255 5.221585 5.526635 26 C 3.227113 2.514276 1.520154 2.533059 3.007501 27 C 3.722536 3.583408 2.532742 3.619608 3.666760 28 C 4.318905 4.719642 3.805657 4.769104 4.678859 29 C 4.512491 5.075250 4.348177 5.126934 5.140141 30 C 4.104300 4.384080 3.844349 4.426535 4.691665 31 C 3.445418 3.100724 2.556325 3.127490 3.659324 32 H 3.127675 4.463018 5.177516 6.652619 7.599364 33 H 1.082284 2.850275 3.603242 4.781161 5.864538 34 H 4.516497 2.648926 1.927327 2.492041 3.039637 35 H 4.791206 2.755674 2.163584 1.094394 2.152575 36 H 8.019651 5.616512 5.838657 4.944316 5.718143 37 H 8.841036 6.620511 6.882590 6.321216 7.006207 38 H 10.408014 8.413797 8.624246 8.279762 8.808840 39 H 8.881670 7.254749 6.949531 7.057880 7.170705 40 H 6.977471 5.058060 4.600928 4.587054 4.764579 41 H 4.111312 3.827817 2.728848 3.861054 3.799929 42 H 5.331811 6.121778 5.431568 6.178558 6.109139 43 H 4.694469 5.060923 4.692202 5.103181 5.416130 44 H 2.703901 1.092664 2.188534 2.749484 4.187581 45 H 3.308430 1.092827 2.172895 2.787627 4.189648 46 H 6.086465 4.190182 2.770165 2.163809 1.092552 47 H 6.792331 4.703669 3.505358 2.171687 1.092343 48 H 5.805916 4.236787 2.810975 2.171280 1.093062 16 17 18 19 20 16 C 0.000000 17 C 2.430047 0.000000 18 C 2.227089 1.375345 0.000000 19 C 7.735766 6.607512 5.694610 0.000000 20 C 3.590434 2.532739 1.463603 4.231071 0.000000 21 C 4.723715 3.010732 2.498911 3.715147 1.403916 22 C 5.978022 4.391806 3.769184 2.451458 2.425704 23 C 6.327371 5.208208 4.270206 1.424414 2.806659 24 C 5.536621 4.951378 3.760502 2.451813 2.425503 25 C 4.152679 3.775938 2.484700 3.717006 1.403153 26 C 3.855705 6.213436 5.761163 10.357222 6.789339 27 C 4.880939 7.237069 6.587131 10.633691 7.429032 28 C 6.133209 8.524648 7.938123 11.979747 8.809669 29 C 6.573032 8.958571 8.565258 13.006596 9.585727 30 C 5.855353 8.160311 7.954075 12.790910 9.106528 31 C 4.508567 6.792730 6.594050 11.532481 7.768190 32 H 6.927412 8.202300 7.423370 9.657556 7.663033 33 H 5.627066 7.429851 7.187962 11.544559 8.151720 34 H 2.487956 4.243048 3.243359 7.171765 3.858157 35 H 2.114798 4.248155 4.327744 9.804296 5.697054 36 H 3.488893 1.080487 2.219015 6.603296 2.938626 37 H 4.834816 2.704977 2.726038 4.580944 2.163347 38 H 6.868722 5.049379 4.643900 2.672604 3.409508 39 H 6.177434 5.896188 4.631132 2.673783 3.409116 40 H 3.768599 4.055597 2.686068 4.592062 2.151604 41 H 4.912687 7.163127 6.331992 9.895146 6.989404 42 H 7.638119 10.026079 9.643388 14.032488 10.659024 43 H 6.493570 8.702788 8.642139 13.668494 9.867806 44 H 3.222108 4.867402 4.828420 9.807817 5.986964 45 H 2.578794 3.867212 3.494900 8.072058 4.429400 46 H 2.768579 4.837468 4.175169 8.504010 5.042727 47 H 2.701560 4.544846 4.385130 9.348282 5.534185 48 H 3.436079 5.733774 5.391462 10.185966 6.492836 21 22 23 24 25 21 C 0.000000 22 C 1.383320 0.000000 23 C 2.413243 1.404236 0.000000 24 C 2.787158 2.425952 1.402846 0.000000 25 C 2.413802 2.788324 2.414018 1.384884 0.000000 26 C 8.084964 9.136797 9.092060 7.963946 6.737804 27 C 8.782858 9.705315 9.464382 8.223981 7.120475 28 C 10.164338 11.090651 10.831031 9.572033 8.489912 29 C 10.901481 11.926815 11.795628 10.593764 9.431557 30 C 10.355957 11.478044 11.507954 10.401261 9.153467 31 C 8.995110 10.137826 10.223892 9.166365 7.889011 32 H 8.582635 9.114658 8.809876 7.911527 7.299941 33 H 9.206145 10.232755 10.332525 9.406581 8.282671 34 H 5.214515 6.102345 5.926463 4.775037 3.580614 35 H 6.812340 8.081192 8.407599 7.537294 6.159432 36 H 2.898707 4.227151 5.276230 5.302691 4.311903 37 H 1.085749 2.131539 3.391490 3.872802 3.403100 38 H 2.146707 1.084859 2.158243 3.408095 3.873163 39 H 3.872091 3.408404 2.157063 1.084945 2.147646 40 H 3.395906 3.872888 3.397716 2.142879 1.084588 41 H 8.362073 9.170454 8.796770 7.502902 6.500116 42 H 11.980409 12.996614 12.839413 11.618435 10.476501 43 H 11.068004 12.241988 12.357148 11.298974 10.019532 44 H 6.986370 8.162340 8.477429 7.677586 6.415642 45 H 5.438396 6.522687 6.768963 5.989299 4.788722 46 H 6.389454 7.365911 7.247855 6.096030 4.878587 47 H 6.713385 7.855878 8.017722 7.064878 5.771090 48 H 7.794642 8.888219 8.889013 7.776570 6.504139 26 27 28 29 30 26 C 0.000000 27 C 1.395668 0.000000 28 C 2.408614 1.386726 0.000000 29 C 2.828295 2.431564 1.386611 0.000000 30 C 2.445994 2.789001 2.382889 1.390948 0.000000 31 C 1.395944 2.380513 2.721811 2.394788 1.385199 32 H 5.405176 5.324734 6.022422 6.732762 6.794115 33 H 3.156570 3.803075 4.177217 4.035763 3.419165 34 H 3.190344 3.603090 4.988948 5.873323 5.631857 35 H 2.735966 4.010905 4.963011 5.019596 4.070695 36 H 7.256563 8.306345 9.587297 9.985239 9.137593 37 H 8.394019 9.229533 10.594129 11.216318 10.547975 38 H 10.125764 10.739395 12.125923 12.931429 12.436068 39 H 8.183273 8.260490 9.559890 10.676331 10.624469 40 H 5.895107 6.161628 7.513304 8.508054 8.323443 41 H 2.148190 1.082414 2.148185 3.406452 3.871297 42 H 3.911768 3.406986 2.148105 1.083697 2.164469 43 H 3.412687 3.872526 3.380893 2.164649 1.084088 44 H 2.807690 4.069439 5.020756 5.079454 4.134031 45 H 3.457607 4.453162 5.682073 6.127578 5.448417 46 H 3.347622 3.681927 4.788709 5.512916 5.296139 47 H 4.011668 4.722053 5.650742 5.994267 5.452615 48 H 2.671423 3.169280 3.933464 4.284520 3.925319 31 32 33 34 35 31 C 0.000000 32 H 6.168926 0.000000 33 H 2.920317 4.161090 0.000000 34 H 4.430837 5.158447 5.080991 0.000000 35 H 2.803557 7.106488 4.595235 3.502712 0.000000 36 H 7.773357 9.010016 8.300746 5.282453 5.188186 37 H 9.168196 9.062447 9.357326 5.760432 6.834240 38 H 11.081346 9.941132 11.089501 7.138087 8.956357 39 H 9.462746 7.908777 9.707560 5.034958 8.071296 40 H 7.114716 6.778815 7.664326 2.740693 5.606059 41 H 3.369325 5.061064 4.443408 3.163624 4.498004 42 H 3.388964 7.458439 4.796617 6.926702 6.025933 43 H 2.136033 7.557922 3.828707 6.553236 4.546295 44 H 2.876688 5.164240 2.641850 3.605837 2.516391 45 H 4.130554 4.641142 3.777409 2.482280 3.149254 46 H 4.300635 7.398116 6.270141 2.591827 3.060420 47 H 4.464019 8.597832 6.746342 3.864783 2.519249 48 H 3.130913 7.747711 5.688211 3.695485 2.476130 36 37 38 39 40 36 H 0.000000 37 H 2.231794 0.000000 38 H 4.673689 2.456483 0.000000 39 H 6.325981 4.957710 4.303119 0.000000 40 H 4.797426 4.299937 4.957736 2.473455 0.000000 41 H 8.237620 8.919798 10.226736 7.435022 5.492661 42 H 11.048312 12.298935 14.005941 11.662187 9.534615 43 H 9.626323 11.175076 13.167321 11.576457 9.234837 44 H 5.724628 7.009627 8.987160 8.195847 5.951348 45 H 4.754212 5.600501 7.375525 6.525573 4.413949 46 H 5.865586 6.828225 8.387423 6.325362 4.013663 47 H 5.458076 6.898379 8.777091 7.488526 5.136258 48 H 6.743789 8.079114 9.876061 8.041198 5.671697 41 42 43 44 45 41 H 0.000000 42 H 4.290546 0.000000 43 H 4.954904 2.523813 0.000000 44 H 4.544492 6.082101 4.602816 0.000000 45 H 4.508193 7.184623 6.111795 1.774029 0.000000 46 H 3.498927 6.475481 6.139581 4.716834 4.360488 47 H 4.875044 6.913881 6.047181 4.857574 4.866513 48 H 3.500109 5.186644 4.643637 4.429051 4.760045 46 47 48 46 H 0.000000 47 H 1.773336 0.000000 48 H 1.771358 1.770819 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): 0.2383717 0.0704101 0.0647265 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.6219880627 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-12668.chk" B after Tr= -0.022398 0.006814 -0.005275 Rot= 1.000000 -0.000129 -0.000091 0.000644 Ang= -0.08 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 1.50D-15 for 2764 2698. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 4.27D-15 for 1681 128. Error on total polarization charges = 0.00863 SCF Done: E(RM06L) = -1795.28577592 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000260810 0.000010741 0.000192311 2 9 0.000268789 -0.000082747 -0.000071999 3 9 0.000444141 -0.000151816 -0.000218576 4 8 0.000106213 -0.000677003 0.000266062 5 7 0.000185932 0.001080738 -0.000183463 6 7 0.000141494 -0.000356617 0.000029264 7 7 0.000370739 0.000408729 -0.000276368 8 7 0.000292617 0.000112742 -0.000081233 9 7 0.000332251 -0.000204221 0.000314365 10 6 -0.000197595 -0.000266805 0.000257861 11 6 -0.000350844 -0.000384535 -0.000191941 12 6 -0.000386020 -0.000255376 0.000288470 13 6 0.000060893 0.000305332 -0.000267738 14 6 -0.000755259 -0.000313640 -0.000217916 15 6 0.000184598 0.000120756 -0.000047067 16 6 0.000602018 0.000003476 0.000019764 17 6 -0.000072890 0.000063994 -0.000120386 18 6 -0.000110256 0.000078408 -0.000075701 19 6 -0.000522622 0.000359249 -0.000531475 20 6 -0.000115124 0.000012499 -0.000024284 21 6 -0.000224057 0.000152733 0.000214110 22 6 -0.000022233 -0.000107761 0.000458919 23 6 0.000009049 0.000001320 0.000038709 24 6 0.000461046 -0.000159235 -0.000180632 25 6 0.000151330 -0.000080433 -0.000086256 26 6 -0.000139188 0.000171001 0.000225833 27 6 0.000009799 0.000123875 -0.000115362 28 6 -0.000333827 0.000089655 0.000317597 29 6 -0.000191948 0.000039855 0.000063196 30 6 -0.000005040 0.000057718 -0.000164809 31 6 -0.000044050 -0.000119733 0.000108159 32 1 -0.000069341 -0.000003820 -0.000022515 33 1 -0.000022020 -0.000045974 0.000276785 34 1 0.000067649 0.000182710 0.000045976 35 1 0.000049920 -0.000100471 0.000065169 36 1 0.000001812 -0.000021808 -0.000029530 37 1 0.000108237 -0.000087275 -0.000054725 38 1 -0.000071690 0.000054497 -0.000089508 39 1 -0.000058012 0.000032267 -0.000044781 40 1 0.000011520 -0.000011432 0.000028194 41 1 0.000063519 -0.000079835 -0.000088012 42 1 -0.000035198 0.000024279 -0.000026552 43 1 0.000079096 -0.000011911 -0.000013351 44 1 0.000211913 -0.000132272 0.000144005 45 1 -0.000156136 0.000121956 -0.000123647 46 1 -0.000058582 -0.000105501 -0.000012583 47 1 0.000024000 0.000105632 -0.000023792 48 1 -0.000035836 0.000046057 0.000029454 ------------------------------------------------------------------- Cartesian Forces: Max 0.001080738 RMS 0.000227176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000604946 RMS 0.000133644 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= -7.00D-06 DEPred=-6.01D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 7.1352D-01 3.4941D-01 Trust test= 1.17D+00 RLast= 1.16D-01 DXMaxT set to 4.24D-01 ITU= 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00036 0.00391 0.00469 0.00717 0.00920 Eigenvalues --- 0.01105 0.01205 0.01283 0.01573 0.01628 Eigenvalues --- 0.01753 0.01773 0.01822 0.01909 0.02049 Eigenvalues --- 0.02072 0.02120 0.02131 0.02133 0.02162 Eigenvalues --- 0.02175 0.02175 0.02190 0.02209 0.02213 Eigenvalues --- 0.02219 0.02230 0.02236 0.02249 0.02252 Eigenvalues --- 0.02259 0.02269 0.02322 0.02443 0.02493 Eigenvalues --- 0.02623 0.03184 0.04351 0.04560 0.04993 Eigenvalues --- 0.05378 0.05421 0.05626 0.05681 0.05910 Eigenvalues --- 0.06971 0.07417 0.08044 0.09593 0.12639 Eigenvalues --- 0.15656 0.15973 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16021 0.16056 0.16094 0.16358 0.17814 Eigenvalues --- 0.18863 0.19326 0.21093 0.21995 0.22197 Eigenvalues --- 0.22495 0.23168 0.23363 0.23522 0.23741 Eigenvalues --- 0.24324 0.24425 0.24782 0.24994 0.24998 Eigenvalues --- 0.25001 0.25047 0.25366 0.25789 0.26446 Eigenvalues --- 0.26687 0.28088 0.29456 0.29672 0.30190 Eigenvalues --- 0.31109 0.33614 0.34292 0.34415 0.34478 Eigenvalues --- 0.34553 0.34590 0.34827 0.35063 0.35323 Eigenvalues --- 0.35397 0.35427 0.35463 0.35502 0.35531 Eigenvalues --- 0.35678 0.35800 0.35936 0.36385 0.37647 Eigenvalues --- 0.38373 0.40351 0.41459 0.42249 0.42303 Eigenvalues --- 0.42950 0.43105 0.45110 0.45205 0.46218 Eigenvalues --- 0.46681 0.46696 0.46912 0.47168 0.47509 Eigenvalues --- 0.47980 0.48531 0.48848 0.50741 0.51866 Eigenvalues --- 0.52605 0.53479 0.54262 0.58525 0.62945 Eigenvalues --- 0.65364 0.70821 1.25141 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.60107036D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.36703 -0.33797 -0.04705 0.41615 -0.30227 RFO-DIIS coefs: -0.23482 -0.01864 0.04721 0.17362 -0.06326 Iteration 1 RMS(Cart)= 0.01565657 RMS(Int)= 0.00010014 Iteration 2 RMS(Cart)= 0.00015522 RMS(Int)= 0.00000195 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29229 0.00025 -0.00001 0.00016 0.00015 3.29244 R2 3.23715 -0.00016 0.00008 -0.00008 0.00000 3.23715 R3 2.57087 -0.00028 0.00034 -0.00017 0.00016 2.57103 R4 2.54437 0.00051 -0.00054 0.00036 -0.00018 2.54419 R5 2.66184 0.00047 -0.00047 0.00036 -0.00011 2.66173 R6 1.84046 -0.00005 -0.00029 0.00005 -0.00024 1.84022 R7 2.56742 0.00000 0.00022 -0.00031 -0.00009 2.56732 R8 2.55129 -0.00028 0.00006 -0.00001 0.00005 2.55133 R9 2.73154 0.00033 -0.00060 0.00035 -0.00024 2.73130 R10 2.50655 -0.00011 0.00014 -0.00012 0.00002 2.50657 R11 2.56811 0.00033 -0.00008 0.00027 0.00020 2.56831 R12 2.49874 0.00035 0.00011 -0.00014 -0.00003 2.49871 R13 2.46996 -0.00000 -0.00004 0.00013 0.00009 2.47005 R14 2.60558 0.00003 -0.00007 0.00004 -0.00003 2.60555 R15 2.20887 0.00050 -0.00006 0.00014 0.00008 2.20895 R16 2.04366 -0.00007 0.00015 -0.00019 -0.00003 2.04363 R17 2.04522 -0.00016 0.00005 -0.00018 -0.00013 2.04510 R18 2.92788 0.00024 -0.00007 0.00047 0.00039 2.92827 R19 2.06484 -0.00027 -0.00006 -0.00016 -0.00023 2.06461 R20 2.06514 -0.00016 0.00019 -0.00023 -0.00004 2.06511 R21 2.95343 0.00007 0.00021 0.00068 0.00089 2.95432 R22 2.87268 0.00001 0.00055 -0.00055 -0.00000 2.87267 R23 2.88861 -0.00011 -0.00012 -0.00013 -0.00025 2.88835 R24 2.83429 -0.00015 -0.00014 0.00019 0.00005 2.83435 R25 2.06810 -0.00011 0.00002 -0.00004 -0.00002 2.06809 R26 2.06462 0.00001 -0.00000 -0.00003 -0.00003 2.06459 R27 2.06423 -0.00008 -0.00010 -0.00001 -0.00011 2.06412 R28 2.06559 -0.00002 0.00005 -0.00005 0.00000 2.06559 R29 2.59903 0.00006 0.00005 -0.00004 0.00001 2.59903 R30 2.04182 -0.00002 0.00007 -0.00007 0.00000 2.04183 R31 2.76581 0.00007 -0.00012 0.00018 0.00006 2.76587 R32 2.69175 -0.00033 -0.00005 -0.00018 -0.00023 2.69153 R33 2.65302 0.00022 0.00004 0.00009 0.00012 2.65314 R34 2.65158 0.00029 0.00014 0.00011 0.00026 2.65183 R35 2.61410 0.00006 -0.00020 0.00016 -0.00005 2.61405 R36 2.05177 -0.00014 0.00004 -0.00013 -0.00009 2.05168 R37 2.65362 0.00021 0.00016 0.00004 0.00020 2.65382 R38 2.05009 -0.00008 0.00008 -0.00010 -0.00002 2.05006 R39 2.65099 0.00019 0.00006 0.00006 0.00012 2.65112 R40 2.61705 0.00001 -0.00019 0.00011 -0.00007 2.61698 R41 2.05025 -0.00005 0.00011 -0.00009 0.00002 2.05027 R42 2.04957 -0.00003 0.00004 -0.00005 -0.00001 2.04956 R43 2.63743 0.00015 0.00009 -0.00002 0.00008 2.63751 R44 2.63795 -0.00017 -0.00010 -0.00022 -0.00032 2.63763 R45 2.62053 -0.00006 0.00018 -0.00011 0.00007 2.62060 R46 2.04547 0.00006 -0.00008 0.00012 0.00004 2.04551 R47 2.62032 0.00011 0.00010 0.00008 0.00019 2.62050 R48 2.62851 -0.00016 -0.00010 -0.00006 -0.00016 2.62835 R49 2.04789 0.00003 0.00002 0.00002 0.00005 2.04794 R50 2.61765 0.00011 -0.00009 0.00009 -0.00000 2.61765 R51 2.04863 -0.00006 0.00001 -0.00005 -0.00004 2.04859 A1 1.55997 -0.00012 0.00015 -0.00012 0.00004 1.56001 A2 1.85979 -0.00004 0.00028 -0.00007 0.00021 1.86000 A3 1.91401 0.00028 -0.00080 0.00088 0.00008 1.91410 A4 2.11680 -0.00036 0.00172 -0.00101 0.00071 2.11752 A5 2.25004 0.00007 -0.00085 -0.00004 -0.00089 2.24915 A6 1.77617 -0.00018 0.00157 -0.00148 0.00009 1.77627 A7 1.77997 -0.00025 0.00134 -0.00121 0.00014 1.78011 A8 1.95483 -0.00022 -0.00025 0.00009 -0.00016 1.95467 A9 2.02208 0.00018 -0.00183 0.00164 -0.00019 2.02189 A10 2.11384 -0.00009 0.00089 -0.00082 0.00007 2.11390 A11 2.14723 -0.00009 0.00093 -0.00081 0.00013 2.14736 A12 1.93252 -0.00003 -0.00028 0.00016 -0.00012 1.93240 A13 2.13974 -0.00013 -0.00051 -0.00025 -0.00076 2.13899 A14 2.21086 0.00016 0.00080 0.00007 0.00087 2.21173 A15 1.96445 -0.00022 -0.00000 0.00022 0.00022 1.96467 A16 1.89027 -0.00001 -0.00097 -0.00026 -0.00123 1.88905 A17 1.87119 0.00015 0.00176 -0.00004 0.00172 1.87291 A18 1.93158 0.00017 -0.00054 0.00060 0.00006 1.93164 A19 1.90997 0.00002 -0.00012 -0.00025 -0.00038 1.90959 A20 1.89422 -0.00011 -0.00006 -0.00031 -0.00037 1.89384 A21 1.91366 0.00006 0.00026 0.00025 0.00052 1.91418 A22 1.92955 -0.00023 -0.00072 0.00027 -0.00045 1.92910 A23 1.86470 0.00012 0.00066 -0.00061 0.00005 1.86475 A24 1.90766 0.00000 -0.00060 0.00030 -0.00030 1.90736 A25 1.91965 -0.00005 0.00029 0.00028 0.00057 1.92022 A26 1.92833 0.00011 0.00014 -0.00051 -0.00037 1.92796 A27 1.93818 0.00005 -0.00025 -0.00010 -0.00035 1.93782 A28 1.92943 -0.00060 -0.00126 0.00000 -0.00125 1.92817 A29 1.87994 0.00024 0.00020 0.00002 0.00022 1.88016 A30 1.92105 0.00043 0.00031 0.00070 0.00101 1.92206 A31 1.90558 -0.00019 0.00048 -0.00041 0.00007 1.90565 A32 1.88838 0.00008 0.00056 -0.00024 0.00032 1.88870 A33 1.92287 0.00018 -0.00040 0.00061 0.00021 1.92308 A34 1.93400 -0.00010 -0.00000 -0.00020 -0.00020 1.93380 A35 1.93269 -0.00009 0.00026 -0.00040 -0.00014 1.93254 A36 1.89389 -0.00003 0.00007 -0.00002 0.00004 1.89393 A37 1.88988 0.00001 -0.00009 0.00017 0.00008 1.88996 A38 1.88931 0.00003 0.00017 -0.00016 0.00001 1.88932 A39 1.98706 0.00016 0.00006 -0.00004 0.00002 1.98708 A40 2.14168 -0.00013 0.00103 -0.00060 0.00041 2.14210 A41 2.15444 -0.00003 -0.00107 0.00064 -0.00043 2.15401 A42 1.93184 0.00008 -0.00039 0.00027 -0.00012 1.93172 A43 2.10205 -0.00004 0.00015 -0.00009 0.00006 2.10211 A44 2.24914 -0.00004 0.00022 -0.00017 0.00005 2.24919 A45 1.99104 0.00010 0.00044 -0.00021 0.00023 1.99127 A46 2.08847 -0.00005 -0.00036 0.00016 -0.00020 2.08826 A47 2.20363 -0.00005 -0.00008 0.00005 -0.00002 2.20361 A48 2.11607 -0.00003 0.00001 -0.00001 -0.00000 2.11607 A49 2.09696 -0.00005 -0.00020 0.00005 -0.00015 2.09680 A50 2.07015 0.00008 0.00019 -0.00004 0.00015 2.07031 A51 2.11155 -0.00005 -0.00010 0.00002 -0.00008 2.11148 A52 2.09665 0.00003 0.00013 -0.00009 0.00003 2.09668 A53 2.07493 0.00002 -0.00002 0.00007 0.00004 2.07498 A54 2.09314 -0.00014 -0.00002 -0.00013 -0.00015 2.09299 A55 2.10101 -0.00003 0.00000 -0.00007 -0.00007 2.10094 A56 2.08903 0.00018 0.00002 0.00020 0.00022 2.08925 A57 2.09688 -0.00012 -0.00012 -0.00003 -0.00015 2.09673 A58 2.09909 -0.00017 0.00006 -0.00022 -0.00016 2.09893 A59 2.08722 0.00028 0.00006 0.00025 0.00031 2.08752 A60 2.09405 -0.00021 0.00002 -0.00023 -0.00021 2.09383 A61 2.08903 0.00017 0.00000 0.00016 0.00016 2.08919 A62 2.10011 0.00004 -0.00002 0.00007 0.00005 2.10016 A63 2.11025 0.00003 -0.00015 0.00013 -0.00002 2.11023 A64 2.08018 0.00000 -0.00000 -0.00008 -0.00008 2.08010 A65 2.09273 -0.00003 0.00015 -0.00005 0.00010 2.09284 A66 2.10378 0.00017 0.00034 0.00000 0.00034 2.10412 A67 2.13661 -0.00005 -0.00013 -0.00005 -0.00018 2.13643 A68 2.04241 -0.00012 -0.00019 0.00005 -0.00013 2.04228 A69 2.09294 0.00003 0.00014 -0.00006 0.00008 2.09302 A70 2.08849 0.00009 -0.00022 0.00023 0.00001 2.08850 A71 2.10174 -0.00012 0.00009 -0.00017 -0.00009 2.10165 A72 2.07039 -0.00009 0.00024 -0.00016 0.00007 2.07047 A73 2.07461 0.00009 -0.00001 0.00012 0.00011 2.07472 A74 2.13818 0.00000 -0.00022 0.00004 -0.00018 2.13800 A75 2.06236 -0.00002 0.00014 -0.00001 0.00013 2.06249 A76 2.10001 0.00005 -0.00027 0.00010 -0.00016 2.09985 A77 2.12081 -0.00003 0.00013 -0.00009 0.00004 2.12084 A78 2.08089 -0.00003 -0.00010 -0.00007 -0.00017 2.08072 A79 2.12056 -0.00004 0.00015 -0.00007 0.00009 2.12065 A80 2.08173 0.00007 -0.00006 0.00014 0.00008 2.08181 A81 2.08050 -0.00017 -0.00015 -0.00026 -0.00041 2.08009 A82 2.05294 0.00004 -0.00008 0.00020 0.00012 2.05306 A83 2.14958 0.00013 0.00023 0.00005 0.00028 2.14986 A84 3.14093 -0.00001 0.00393 -0.00391 0.00002 3.14095 A85 3.14305 -0.00004 0.00053 -0.00059 -0.00006 3.14299 D1 -0.00027 -0.00002 0.00097 -0.00051 0.00046 0.00018 D2 3.14039 0.00004 0.00428 -0.00096 0.00333 -3.13947 D3 0.00429 0.00002 -0.00121 0.00074 -0.00047 0.00382 D4 -3.12048 0.00001 0.00006 0.00018 0.00024 -3.12025 D5 1.25162 -0.00016 0.00096 -0.00305 -0.00209 1.24953 D6 -0.85282 -0.00005 0.00200 -0.00376 -0.00176 -0.85458 D7 -2.95183 -0.00012 0.00184 -0.00293 -0.00110 -2.95292 D8 0.00510 0.00004 -0.00094 0.00118 0.00025 0.00535 D9 3.07960 -0.00005 0.00014 -0.00127 -0.00113 3.07847 D10 -0.00698 -0.00003 0.00102 -0.00128 -0.00027 -0.00725 D11 -3.13693 0.00005 0.00002 0.00045 0.00047 -3.13646 D12 -3.07486 0.00009 -0.00030 0.00145 0.00116 -3.07371 D13 0.07837 0.00017 -0.00129 0.00318 0.00189 0.08027 D14 -1.50074 0.00016 0.00837 0.00522 0.01359 -1.48715 D15 2.64120 0.00009 0.00974 0.00450 0.01423 2.65544 D16 0.60037 0.00015 0.00938 0.00502 0.01440 0.61477 D17 1.55962 0.00005 0.00969 0.00228 0.01198 1.57160 D18 -0.58162 -0.00002 0.01107 0.00156 0.01263 -0.56900 D19 -2.62246 0.00004 0.01070 0.00208 0.01279 -2.60966 D20 -0.00181 -0.00004 0.00061 -0.00077 -0.00016 -0.00197 D21 3.13076 -0.00001 0.00011 -0.00017 -0.00006 3.13070 D22 -0.00216 0.00002 -0.00004 0.00005 0.00001 -0.00215 D23 -3.13455 -0.00001 0.00047 -0.00056 -0.00009 -3.13464 D24 0.00537 0.00000 -0.00058 0.00073 0.00016 0.00552 D25 3.13473 -0.00008 0.00046 -0.00109 -0.00063 3.13410 D26 -0.00385 0.00001 -0.00044 0.00013 -0.00031 -0.00416 D27 3.13868 -0.00005 -0.00381 0.00058 -0.00321 3.13548 D28 0.00733 0.00001 -0.00052 0.00046 -0.00006 0.00727 D29 3.13897 0.00003 -0.00010 0.00074 0.00064 3.13961 D30 1.06444 0.00020 0.01714 -0.00009 0.01705 1.08148 D31 -3.10107 -0.00005 0.01603 0.00060 0.01663 -3.08445 D32 -0.98114 0.00005 0.01600 0.00034 0.01634 -0.96480 D33 -3.10088 0.00016 0.01550 0.00016 0.01566 -3.08522 D34 -0.98321 -0.00009 0.01439 0.00085 0.01524 -0.96797 D35 1.13672 0.00002 0.01437 0.00059 0.01495 1.15168 D36 -1.01419 0.00014 0.01501 -0.00002 0.01500 -0.99920 D37 1.10348 -0.00011 0.01390 0.00067 0.01458 1.11806 D38 -3.05977 -0.00001 0.01388 0.00041 0.01429 -3.04548 D39 -1.00668 -0.00014 0.00340 -0.00038 0.00302 -1.00365 D40 1.13089 0.00001 0.00275 0.00045 0.00320 1.13409 D41 -3.09243 -0.00009 0.00284 0.00017 0.00301 -3.08942 D42 -3.11470 -0.00007 0.00392 -0.00106 0.00286 -3.11183 D43 -0.97713 0.00008 0.00327 -0.00024 0.00303 -0.97409 D44 1.08274 -0.00002 0.00336 -0.00051 0.00285 1.08558 D45 1.05381 -0.00008 0.00386 -0.00128 0.00258 1.05639 D46 -3.09181 0.00008 0.00321 -0.00045 0.00276 -3.08905 D47 -1.03194 -0.00003 0.00329 -0.00073 0.00257 -1.02937 D48 -0.00963 -0.00006 0.00324 -0.00019 0.00305 -0.00658 D49 -3.12038 -0.00007 0.00222 -0.00056 0.00165 -3.11872 D50 2.06622 0.00005 0.00409 -0.00009 0.00401 2.07023 D51 -1.04453 0.00004 0.00307 -0.00046 0.00261 -1.04192 D52 -2.10942 0.00009 0.00362 0.00014 0.00376 -2.10566 D53 1.06301 0.00008 0.00260 -0.00023 0.00237 1.06538 D54 1.01047 -0.00018 -0.00153 0.00257 0.00104 1.01150 D55 3.10658 -0.00016 -0.00171 0.00281 0.00110 3.10768 D56 -1.07980 -0.00025 -0.00133 0.00222 0.00089 -1.07891 D57 -1.13195 0.00026 0.00002 0.00215 0.00217 -1.12978 D58 0.96417 0.00028 -0.00016 0.00239 0.00223 0.96640 D59 3.06097 0.00019 0.00022 0.00180 0.00202 3.06300 D60 3.08083 0.00003 -0.00113 0.00227 0.00114 3.08197 D61 -1.10625 0.00005 -0.00132 0.00252 0.00120 -1.10504 D62 0.99056 -0.00004 -0.00093 0.00192 0.00099 0.99155 D63 2.24805 0.00007 -0.01056 0.00331 -0.00725 2.24080 D64 -0.89456 0.00014 -0.00691 0.00281 -0.00410 -0.89866 D65 -1.88758 0.00001 -0.01152 0.00366 -0.00786 -1.89544 D66 1.25298 0.00008 -0.00787 0.00317 -0.00471 1.24828 D67 0.19336 0.00008 -0.01042 0.00343 -0.00700 0.18636 D68 -2.94926 0.00015 -0.00678 0.00293 -0.00384 -2.95310 D69 -0.00743 -0.00002 0.00124 -0.00084 0.00040 -0.00703 D70 -3.13830 -0.00005 0.00079 -0.00114 -0.00035 -3.13865 D71 3.11554 -0.00000 -0.00016 -0.00022 -0.00038 3.11516 D72 -0.01533 -0.00003 -0.00061 -0.00052 -0.00113 -0.01646 D73 3.01547 -0.00004 0.00065 -0.00102 -0.00036 3.01511 D74 -0.12881 -0.00002 0.00067 -0.00040 0.00027 -0.12854 D75 -0.13739 -0.00002 0.00114 -0.00070 0.00043 -0.13695 D76 3.00152 0.00001 0.00115 -0.00008 0.00106 3.00258 D77 3.13377 0.00003 -0.00018 0.00085 0.00066 3.13444 D78 -0.01907 0.00004 -0.00022 0.00091 0.00069 -0.01838 D79 -0.00517 0.00001 -0.00020 0.00024 0.00004 -0.00513 D80 3.12517 0.00001 -0.00023 0.00030 0.00007 3.12524 D81 -3.13499 -0.00004 0.00011 -0.00093 -0.00081 -3.13580 D82 -0.00010 -0.00002 0.00016 -0.00069 -0.00053 -0.00064 D83 0.00399 -0.00001 0.00013 -0.00032 -0.00020 0.00379 D84 3.13887 0.00000 0.00017 -0.00009 0.00008 3.13895 D85 0.00249 0.00001 0.00008 0.00008 0.00016 0.00265 D86 3.13960 -0.00000 0.00017 -0.00016 0.00001 3.13962 D87 -3.12799 -0.00000 0.00011 0.00002 0.00013 -3.12786 D88 0.00912 -0.00001 0.00020 -0.00022 -0.00001 0.00911 D89 -3.14100 -0.00002 0.00026 -0.00044 -0.00017 -3.14117 D90 0.00144 -0.00001 0.00011 -0.00031 -0.00020 0.00124 D91 0.00505 -0.00001 0.00017 -0.00020 -0.00003 0.00502 D92 -3.13570 -0.00000 0.00002 -0.00008 -0.00006 -3.13576 D93 3.13983 0.00001 -0.00033 0.00035 0.00002 3.13985 D94 0.00028 0.00001 -0.00028 0.00024 -0.00005 0.00023 D95 -0.00260 0.00001 -0.00018 0.00023 0.00005 -0.00255 D96 3.14102 0.00001 -0.00013 0.00011 -0.00002 3.14101 D97 -0.00015 0.00000 0.00006 0.00009 0.00015 0.00000 D98 -3.13498 -0.00001 0.00001 -0.00015 -0.00013 -3.13511 D99 3.13940 0.00001 0.00001 0.00021 0.00022 3.13962 D100 0.00456 -0.00001 -0.00004 -0.00003 -0.00006 0.00450 D101 -3.11499 -0.00002 -0.00142 -0.00023 -0.00166 -3.11665 D102 0.02032 0.00002 -0.00122 0.00013 -0.00109 0.01923 D103 -0.00263 -0.00000 -0.00046 0.00012 -0.00033 -0.00296 D104 3.13268 0.00003 -0.00025 0.00048 0.00023 3.13291 D105 -0.00690 0.00005 0.00142 0.00100 0.00241 -0.00449 D106 3.11464 0.00002 0.00123 0.00029 0.00152 3.11617 D107 -3.11867 0.00003 0.00042 0.00063 0.00105 -3.11761 D108 0.00287 -0.00000 0.00024 -0.00007 0.00017 0.00304 D109 3.14157 0.00000 0.00015 0.00003 0.00018 -3.14143 D110 0.00086 -0.00000 0.00036 -0.00025 0.00011 0.00097 D111 0.00631 -0.00003 -0.00005 -0.00033 -0.00038 0.00592 D112 -3.13441 -0.00004 0.00016 -0.00061 -0.00045 -3.13486 D113 -3.13985 0.00001 0.00019 0.00003 0.00022 -3.13963 D114 -0.00045 -0.00000 0.00011 -0.00021 -0.00010 -0.00055 D115 0.00086 0.00001 -0.00002 0.00031 0.00029 0.00115 D116 3.14026 0.00000 -0.00010 0.00007 -0.00004 3.14022 D117 -0.00069 -0.00002 -0.00020 -0.00025 -0.00045 -0.00114 D118 3.13743 -0.00003 -0.00008 -0.00050 -0.00058 3.13686 D119 -3.14006 -0.00000 -0.00012 -0.00000 -0.00012 -3.14018 D120 -0.00193 -0.00001 0.00000 -0.00025 -0.00025 -0.00218 D121 3.12062 -0.00002 -0.00009 -0.00056 -0.00065 3.11997 D122 -0.00122 0.00001 0.00009 0.00014 0.00023 -0.00099 D123 -0.01758 -0.00001 -0.00021 -0.00032 -0.00053 -0.01811 D124 -3.13942 0.00002 -0.00003 0.00038 0.00035 -3.13907 Item Value Threshold Converged? Maximum Force 0.000605 0.000002 NO RMS Force 0.000134 0.000001 NO Maximum Displacement 0.107723 0.000006 NO RMS Displacement 0.015676 0.000004 NO Predicted change in Energy=-7.281517D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.884210 8.149058 6.749669 2 9 0 -1.931605 10.845503 2.908976 3 9 0 2.386994 9.421619 -0.055309 4 8 0 1.159733 8.392881 4.459971 5 7 0 1.096755 11.264144 4.986026 6 7 0 2.279171 11.037064 5.615340 7 7 0 2.435291 12.836884 4.231655 8 7 0 -0.468385 7.315354 6.516194 9 7 0 3.589604 3.964583 12.045175 10 6 0 3.037534 12.008729 5.125293 11 6 0 1.215036 12.331621 4.167922 12 6 0 -0.031274 10.378126 5.163601 13 6 0 0.009344 9.163627 4.202080 14 6 0 -1.281820 8.304744 4.400344 15 6 0 -1.263337 7.070531 3.498933 16 6 0 -1.423058 7.893379 5.835769 17 6 0 -2.135820 7.429537 8.112265 18 6 0 -0.848872 7.046936 7.813988 19 6 0 2.834533 4.492712 11.325916 20 6 0 0.094222 6.397080 8.725301 21 6 0 -0.199730 6.243576 10.089555 22 6 0 0.691999 5.621004 10.944383 23 6 0 1.913236 5.134938 10.449919 24 6 0 2.219817 5.286802 9.089367 25 6 0 1.318705 5.910364 8.242631 26 6 0 0.113423 9.642373 2.763040 27 6 0 1.216295 9.299792 1.979259 28 6 0 1.312117 9.768268 0.677543 29 6 0 0.344363 10.579483 0.104525 30 6 0 -0.758752 10.930581 0.875481 31 6 0 -0.852104 10.461301 2.175418 32 1 0 4.066951 12.124775 5.435693 33 1 0 0.393086 12.698999 3.567400 34 1 0 1.010108 7.947408 5.312885 35 1 0 -2.141119 8.929341 4.137355 36 1 0 -2.680051 7.314229 9.038532 37 1 0 -1.133298 6.624539 10.492133 38 1 0 0.455644 5.509278 11.997257 39 1 0 3.163106 4.912348 8.705812 40 1 0 1.554052 6.021899 7.189783 41 1 0 1.994948 8.673194 2.394883 42 1 0 0.455838 10.926578 -0.916039 43 1 0 -1.545026 11.565523 0.483280 44 1 0 -0.946564 10.956242 5.016359 45 1 0 -0.007079 10.024053 6.197175 46 1 0 -0.377756 6.465324 3.706541 47 1 0 -2.150549 6.455479 3.665217 48 1 0 -1.240855 7.361201 2.445465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.788443 0.000000 3 F 8.701306 5.428142 0.000000 4 O 4.653562 4.239965 4.790848 0.000000 5 N 5.353716 3.695992 5.520387 2.919734 0.000000 6 N 6.023935 5.009165 5.897249 3.095113 1.358569 7 N 7.524174 4.978439 5.481280 4.629075 2.198696 8 N 2.566278 5.254996 7.468213 2.835470 4.514867 9 N 9.352137 12.700430 13.328436 9.113145 10.456073 10 C 7.252772 5.563946 5.827090 4.128334 2.083369 11 C 6.400240 3.700654 5.260920 3.949939 1.350108 12 C 3.952669 2.985470 5.830948 2.419667 1.445341 13 C 3.986504 2.875431 4.883148 1.408528 2.491828 14 C 2.848020 3.016928 5.878814 2.443871 3.841705 15 C 3.789160 3.878794 5.611165 2.922922 5.036652 16 C 1.742283 4.188051 7.180308 2.968692 4.293434 17 C 1.713029 6.227740 9.546387 5.012779 5.909917 18 C 2.547557 6.297663 8.833787 4.134670 5.437617 19 C 8.186264 11.572333 12.410749 8.072018 9.437498 20 C 3.980403 7.597504 9.565759 4.828206 6.218967 21 C 4.689577 8.702748 10.941177 6.177367 7.275505 22 C 6.064318 9.937124 11.760565 7.067508 8.216500 23 C 6.766998 10.210738 11.356051 6.860134 8.251541 24 C 6.302205 9.291431 10.037418 5.674752 7.336708 25 C 4.990509 7.960401 9.073366 4.527326 6.270382 26 C 5.206631 2.377174 3.627802 2.352779 2.922114 27 C 6.394931 3.628067 2.350499 2.641897 3.593552 28 C 7.556568 4.081845 1.346328 4.027613 4.565857 29 C 7.777441 3.621566 2.353410 4.941251 4.986372 30 C 6.838167 2.349027 3.610963 4.792606 4.522251 31 C 5.513591 1.360530 4.068026 3.680356 3.513136 32 H 8.114893 6.633514 6.346685 4.830216 3.124892 33 H 6.447439 3.045186 5.276449 4.463976 2.136928 34 H 4.155806 4.778222 5.734685 0.973805 3.333929 35 H 2.825811 2.285714 6.190685 3.359687 4.081100 36 H 2.444896 7.113475 10.621393 6.072121 6.803594 37 H 4.404077 8.715394 11.465803 6.691189 7.537658 38 H 6.757236 10.806068 12.817990 8.100715 9.093232 39 H 7.132518 9.734562 9.883982 5.844209 7.645386 40 H 4.941324 7.330912 8.046319 3.637158 5.704980 41 H 6.560874 4.516750 2.591771 2.245161 3.772770 42 H 8.810994 4.509678 2.595212 5.984695 5.946352 43 H 7.261767 2.559662 4.510785 5.761548 5.229202 44 H 3.826110 2.328868 6.260151 3.364056 2.066610 45 H 3.478324 3.897542 6.722207 2.653309 2.055032 46 H 4.286946 4.715562 5.525852 2.578178 5.180727 47 H 3.594484 4.460062 6.574922 3.917030 5.950864 48 H 4.674132 3.582225 4.864204 3.299306 5.210742 6 7 8 9 10 6 N 0.000000 7 N 2.275590 0.000000 8 N 4.712933 6.643625 0.000000 9 N 9.647797 11.878604 7.633123 0.000000 10 C 1.326421 1.359091 6.021117 10.625338 0.000000 11 C 2.214335 1.322261 5.788888 11.734436 2.083823 12 C 2.444673 3.605268 3.376559 10.079699 3.475330 13 C 3.264841 4.402148 2.999911 10.067892 4.256391 14 C 4.649995 5.863930 2.473336 10.050433 5.736016 15 C 5.723804 6.889670 3.129817 10.307094 6.747469 16 C 4.861877 6.472888 1.307093 8.894882 6.110463 17 C 6.224230 8.074255 2.311021 7.762355 7.526924 18 C 5.526286 7.559255 1.378799 6.863228 6.852199 19 C 8.703313 10.959614 6.481512 1.168924 9.745739 20 C 5.997942 8.194176 2.457622 5.399657 7.287917 21 C 7.010070 9.204892 3.740292 4.835008 8.268056 22 C 7.762185 10.008431 4.881205 3.514482 8.953567 23 C 7.638204 9.912584 5.089256 2.593218 8.767250 24 C 6.718475 8.980397 4.238239 3.515875 7.846454 25 C 5.840223 8.081545 2.854518 4.837600 7.061318 26 C 3.843338 4.213407 4.454176 11.422747 4.441881 27 C 4.167602 4.366951 5.230672 11.636997 4.533517 28 C 5.189111 4.828006 6.578512 12.965059 5.270599 29 C 5.858493 5.147916 7.240483 14.030951 5.874013 30 C 5.630860 5.009971 6.706104 13.863455 5.799578 31 C 4.687158 4.547358 5.374621 12.623319 5.121092 32 H 2.100367 2.149214 6.698305 10.511985 1.081440 33 H 3.242438 2.151940 6.198480 12.584928 3.145888 34 H 3.353800 5.206456 2.008330 8.236529 4.543124 35 H 5.115263 6.018415 3.325939 10.955529 6.105498 36 H 7.083193 8.931545 3.354646 7.718069 8.369142 37 H 7.409348 9.514286 4.089917 5.638537 8.671119 38 H 8.637739 10.858977 5.844466 3.494292 9.804739 39 H 6.916972 9.129406 4.874073 3.497356 7.949496 40 H 5.306275 7.481385 2.493392 5.652508 6.504227 41 H 4.004998 4.572084 4.989685 10.855509 4.434853 42 H 6.782010 5.836631 8.314639 15.042703 6.658371 43 H 6.421977 5.613341 7.457824 14.758594 6.537934 44 H 3.281872 3.948356 3.966639 10.902493 4.122213 45 H 2.567424 4.211942 2.766157 9.157095 3.789134 46 H 5.621706 6.984680 2.936821 9.566946 6.663813 47 H 6.664558 7.878649 3.420107 10.458375 7.738644 48 H 5.995887 6.832835 4.143628 11.270527 6.861895 11 12 13 14 15 11 C 0.000000 12 C 2.522065 0.000000 13 C 3.389845 1.549575 0.000000 14 C 4.743844 2.538768 1.563360 0.000000 15 C 5.853968 3.902471 2.548565 1.528451 0.000000 16 C 5.425795 2.926233 2.516793 1.499872 2.482618 17 C 7.128570 4.670964 4.785222 3.908153 4.708816 18 C 6.743991 4.334726 4.273500 3.663672 4.334978 19 C 10.738163 8.990277 8.974864 8.912884 9.203225 20 C 7.566023 5.343237 5.302878 4.923203 5.441638 21 C 8.609970 6.433343 6.575163 6.147068 6.726917 22 C 9.551249 7.521354 7.646885 7.343219 7.833211 23 C 9.578268 7.695278 7.674023 7.540120 7.883739 24 C 8.652149 6.811801 6.618273 6.584555 6.824002 25 C 7.605691 5.591401 5.350159 5.221011 5.524093 26 C 3.227894 2.514948 1.520153 2.533125 3.008551 27 C 3.739282 3.585982 2.533023 3.618336 3.664368 28 C 4.331622 4.722430 3.805938 4.767563 4.676643 29 C 4.509906 5.076997 4.348199 5.125716 5.139985 30 C 4.086431 4.384336 3.844263 4.426430 4.694368 31 C 3.426549 3.099986 2.556052 3.128209 3.663075 32 H 3.127850 4.463213 5.172463 6.653867 7.596604 33 H 1.082218 2.848577 3.612331 4.775834 5.867544 34 H 4.535886 2.648614 1.927332 2.492661 3.037744 35 H 4.779145 2.757464 2.164156 1.094385 2.152500 36 H 8.004297 5.605227 5.834757 4.944589 5.723078 37 H 8.836351 6.610380 6.878762 6.321000 7.008614 38 H 10.412470 8.404857 8.620803 8.279281 8.809876 39 H 8.912521 7.254382 6.950050 7.057108 7.166781 40 H 7.004225 5.059188 4.602494 4.586341 4.760219 41 H 4.139567 3.831210 2.729305 3.859383 3.795244 42 H 5.328901 6.123733 5.431620 6.177168 6.108735 43 H 4.667058 5.060312 4.691976 5.103464 5.420189 44 H 2.698894 1.092545 2.188671 2.742684 4.183500 45 H 3.307009 1.092807 2.172788 2.794565 4.193088 46 H 6.096171 4.189641 2.770603 2.163830 1.092535 47 H 6.790355 4.703578 3.505343 2.171378 1.092284 48 H 5.805457 4.237120 2.810237 2.171060 1.093064 16 17 18 19 20 16 C 0.000000 17 C 2.430147 0.000000 18 C 2.226995 1.375350 0.000000 19 C 7.735200 6.607337 5.694310 0.000000 20 C 3.590326 2.532759 1.463636 4.230735 0.000000 21 C 4.723671 3.010751 2.498995 3.714952 1.403980 22 C 5.977883 4.391838 3.769209 2.451340 2.425686 23 C 6.326945 5.208135 4.270025 1.424294 2.806443 24 C 5.536305 4.951526 3.760520 2.451654 2.425575 25 C 4.152421 3.776059 2.484737 3.716735 1.403289 26 C 3.855051 6.210471 5.759721 10.355979 6.788288 27 C 4.880252 7.235213 6.586679 10.634224 7.429258 28 C 6.132185 8.522501 7.937529 11.980696 8.809914 29 C 6.571612 8.955298 8.563791 13.006511 9.585032 30 C 5.854089 8.156266 7.951962 12.789427 9.104937 31 C 4.507591 6.788643 6.591765 11.530262 7.766233 32 H 6.942980 8.227008 7.456947 9.719154 7.707826 33 H 5.615858 7.403945 7.177868 11.554150 8.149076 34 H 2.489302 4.242828 3.243790 7.170773 3.858361 35 H 2.115051 4.248453 4.327931 9.803887 5.697223 36 H 3.489002 1.080488 2.219047 6.603311 2.938685 37 H 4.834836 2.704967 2.726129 4.580782 2.163386 38 H 6.868580 5.049380 4.643909 2.672680 3.409474 39 H 6.177102 5.896368 4.631175 2.673761 3.409231 40 H 3.768153 4.055561 2.685959 4.591910 2.151669 41 H 4.912288 7.162289 6.332356 9.896701 6.990540 42 H 7.636587 10.022787 9.641954 14.032757 10.658450 43 H 6.492199 8.698093 8.639533 13.666306 9.865639 44 H 3.206183 4.841137 4.808217 9.792059 5.968705 45 H 2.583676 3.864016 3.490835 8.060674 4.422286 46 H 2.768684 4.840548 4.175086 8.500875 5.041366 47 H 2.703350 4.552499 4.388221 9.348251 5.535961 48 H 3.436652 5.737444 5.391981 10.183292 6.492173 21 22 23 24 25 21 C 0.000000 22 C 1.383295 0.000000 23 C 2.413207 1.404342 0.000000 24 C 2.787472 2.426315 1.402910 0.000000 25 C 2.414084 2.788539 2.413891 1.384844 0.000000 26 C 8.082556 9.134579 9.090897 7.964315 6.738436 27 C 8.781941 9.704732 9.464873 8.225861 7.122398 28 C 10.163419 11.090191 10.831824 9.574248 8.491998 29 C 10.899401 11.925178 11.795406 10.595148 9.432856 30 C 10.352762 11.475150 11.506470 10.401540 9.153869 31 C 8.991571 10.134469 10.221771 9.165959 7.888885 32 H 8.628528 9.167060 8.867850 7.969888 7.351915 33 H 9.195783 10.227768 10.339001 9.421769 8.294584 34 H 5.213763 6.101403 5.925770 4.775357 3.581647 35 H 6.812563 8.081292 8.407363 7.537126 6.159375 36 H 2.898782 4.227292 5.276325 5.302994 4.312116 37 H 1.085703 2.131506 3.391469 3.873070 3.403325 38 H 2.146634 1.084846 2.158463 3.408464 3.873365 39 H 3.872412 3.408778 2.157227 1.084954 2.147647 40 H 3.396111 3.873096 3.397675 2.142902 1.084582 41 H 8.362274 9.171014 8.798269 7.505620 6.502822 42 H 11.978454 12.995172 12.839475 11.620105 10.477986 43 H 11.064061 12.238310 12.354994 11.298721 10.019446 44 H 6.964503 8.141936 8.461065 7.665371 6.403215 45 H 5.429525 6.512413 6.758468 5.980417 4.781634 46 H 6.389345 7.365026 7.245117 6.091889 4.874636 47 H 6.717344 7.858923 8.018127 7.063094 5.769367 48 H 7.795200 8.887959 8.886834 7.773083 6.501032 26 27 28 29 30 26 C 0.000000 27 C 1.395708 0.000000 28 C 2.408737 1.386764 0.000000 29 C 2.828287 2.431563 1.386711 0.000000 30 C 2.446027 2.789016 2.382992 1.390865 0.000000 31 C 1.395773 2.380305 2.721723 2.394598 1.385199 32 H 5.379199 5.296575 5.981825 6.683333 6.746039 33 H 3.173038 3.841155 4.217236 4.060324 3.420594 34 H 3.190402 3.603404 4.989302 5.873504 5.631940 35 H 2.734980 4.008347 4.959732 5.016404 4.068872 36 H 7.252968 8.304054 9.584667 9.981254 9.132623 37 H 8.390502 9.227491 10.591943 11.212826 10.543353 38 H 10.122764 10.738104 12.124705 12.928899 12.432183 39 H 8.184757 8.263550 9.563431 10.679132 10.626108 40 H 5.897398 6.165081 7.516853 8.510922 8.325541 41 H 2.148251 1.082436 2.148185 3.406479 3.871335 42 H 3.911784 3.406975 2.148116 1.083722 2.164437 43 H 3.412662 3.872516 3.380995 2.164607 1.084066 44 H 2.815541 4.079922 5.033711 5.092597 4.145214 45 H 3.457381 4.451069 5.680849 6.128001 5.450434 46 H 3.350387 3.682216 4.789565 5.515639 5.300809 47 H 4.011956 4.718921 5.647196 5.992539 5.454014 48 H 2.671829 3.164344 3.929018 4.283719 3.929089 31 32 33 34 35 31 C 0.000000 32 H 6.131365 0.000000 33 H 2.914688 4.161434 0.000000 34 H 4.430709 5.177815 5.099515 0.000000 35 H 2.803151 7.101875 4.577922 3.503755 0.000000 36 H 7.768383 9.035697 8.268809 5.281916 5.188504 37 H 9.163381 9.102899 9.337068 5.759235 6.834546 38 H 11.077059 9.993020 11.079643 7.136717 8.956454 39 H 9.463552 7.970553 9.731815 5.035766 8.071049 40 H 7.116300 6.829099 7.684606 2.743393 5.605785 41 H 3.369152 5.045110 4.488637 3.164081 4.495428 42 H 3.388850 7.404075 4.821477 6.926916 6.022452 43 H 2.136066 7.505561 3.814819 6.553209 4.545002 44 H 2.885278 5.164944 2.632745 3.601330 2.511561 45 H 4.132769 4.646569 3.772425 2.475700 3.161548 46 H 4.305481 7.400998 6.282696 2.589031 3.060462 47 H 4.466774 8.598419 6.742492 3.863990 2.518531 48 H 3.136027 7.733428 5.693908 3.692231 2.476293 36 37 38 39 40 36 H 0.000000 37 H 2.231832 0.000000 38 H 4.673808 2.456408 0.000000 39 H 6.326312 4.957986 4.303520 0.000000 40 H 4.797460 4.300063 4.957932 2.473560 0.000000 41 H 8.236533 8.918990 10.226701 7.438843 5.496801 42 H 11.044290 12.295499 14.003584 11.665345 9.537626 43 H 9.620504 11.169600 13.162539 11.577619 9.236516 44 H 5.696236 6.984456 8.964850 8.187191 5.943450 45 H 4.749867 5.592113 7.364662 6.517120 4.409040 46 H 5.869526 6.829382 8.387166 6.319980 4.007678 47 H 5.467206 6.904359 8.781254 7.484904 5.131728 48 H 6.748483 8.081034 9.876460 8.036399 5.666903 41 42 43 44 45 41 H 0.000000 42 H 4.290548 0.000000 43 H 4.954917 2.523846 0.000000 44 H 4.553782 6.095979 4.612828 0.000000 45 H 4.504482 7.185169 6.114736 1.773679 0.000000 46 H 3.496407 6.478110 6.145238 4.712484 4.359496 47 H 4.870026 6.911721 6.050118 4.850983 4.872371 48 H 3.492034 5.185594 4.649624 4.429494 4.763225 46 47 48 46 H 0.000000 47 H 1.773302 0.000000 48 H 1.771398 1.770783 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): 0.2388078 0.0702960 0.0647338 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.9397067459 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-12668.chk" B after Tr= -0.002409 0.000743 -0.000011 Rot= 1.000000 0.000022 0.000056 0.000117 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= 40230732. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2610. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2920 2736. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2914. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2390 1187. Error on total polarization charges = 0.00863 SCF Done: E(RM06L) = -1795.28578888 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000224790 0.000043302 0.000164694 2 9 0.000243609 -0.000038344 -0.000074275 3 9 0.000483239 -0.000166832 -0.000254870 4 8 0.000166390 -0.000574521 0.000195567 5 7 0.000264542 0.001111977 -0.000084452 6 7 0.000180539 -0.000390079 0.000093192 7 7 0.000402534 0.000452603 -0.000308977 8 7 0.000245057 0.000165159 -0.000067796 9 7 0.000274847 -0.000167452 0.000261348 10 6 -0.000350491 -0.000270185 0.000159961 11 6 -0.000318629 -0.000443567 -0.000094312 12 6 -0.000338882 -0.000360226 0.000191451 13 6 -0.000093578 0.000328705 -0.000278387 14 6 -0.000609286 -0.000280221 -0.000200969 15 6 0.000163230 0.000103332 -0.000009033 16 6 0.000556321 -0.000016261 0.000003023 17 6 -0.000079237 0.000022067 -0.000171831 18 6 -0.000054493 0.000049201 -0.000026109 19 6 -0.000403960 0.000281768 -0.000419923 20 6 -0.000061332 0.000006810 -0.000027784 21 6 -0.000183161 0.000137925 0.000122100 22 6 0.000050006 -0.000116352 0.000375060 23 6 -0.000042087 0.000018670 0.000034429 24 6 0.000397475 -0.000151327 -0.000116097 25 6 0.000047818 -0.000028982 -0.000054521 26 6 -0.000110209 0.000060902 0.000187379 27 6 0.000035551 0.000096423 -0.000083351 28 6 -0.000468730 0.000149143 0.000401401 29 6 -0.000077492 0.000005857 0.000008266 30 6 -0.000023189 0.000038063 -0.000110296 31 6 -0.000083871 -0.000091663 0.000094941 32 1 -0.000063147 0.000004875 -0.000022159 33 1 -0.000012649 -0.000005067 0.000245624 34 1 0.000020935 0.000143153 0.000090797 35 1 0.000056039 -0.000066530 0.000077644 36 1 0.000001998 -0.000018457 -0.000032162 37 1 0.000081264 -0.000074122 -0.000047318 38 1 -0.000050273 0.000042036 -0.000082237 39 1 -0.000064080 0.000027956 -0.000025564 40 1 0.000006367 -0.000012215 0.000023079 41 1 0.000058827 -0.000070581 -0.000082860 42 1 -0.000043560 0.000024051 -0.000014327 43 1 0.000067868 -0.000006747 -0.000019774 44 1 0.000170434 -0.000076515 0.000090004 45 1 -0.000123448 0.000098787 -0.000104511 46 1 -0.000061606 -0.000101290 -0.000019269 47 1 -0.000003152 0.000070260 -0.000021767 48 1 -0.000029556 0.000044507 0.000034970 ------------------------------------------------------------------- Cartesian Forces: Max 0.001111977 RMS 0.000214405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000568282 RMS 0.000120582 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 2 3 4 5 6 7 8 9 10 11 DE= -1.30D-05 DEPred=-7.28D-06 R= 1.78D+00 TightC=F SS= 1.41D+00 RLast= 6.07D-02 DXNew= 7.1352D-01 1.8195D-01 Trust test= 1.78D+00 RLast= 6.07D-02 DXMaxT set to 4.24D-01 ITU= 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00029 0.00374 0.00434 0.00644 0.00869 Eigenvalues --- 0.00925 0.01186 0.01285 0.01529 0.01606 Eigenvalues --- 0.01701 0.01793 0.01819 0.01905 0.02049 Eigenvalues --- 0.02050 0.02124 0.02133 0.02146 0.02171 Eigenvalues --- 0.02174 0.02189 0.02201 0.02209 0.02216 Eigenvalues --- 0.02228 0.02230 0.02241 0.02244 0.02254 Eigenvalues --- 0.02258 0.02265 0.02399 0.02440 0.02476 Eigenvalues --- 0.02534 0.03284 0.04353 0.04536 0.05045 Eigenvalues --- 0.05405 0.05526 0.05602 0.05644 0.05919 Eigenvalues --- 0.07113 0.07560 0.07941 0.09572 0.12599 Eigenvalues --- 0.15702 0.15851 0.15980 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16008 0.16028 0.16128 0.16288 0.17504 Eigenvalues --- 0.18804 0.19103 0.20371 0.21937 0.22046 Eigenvalues --- 0.22399 0.22903 0.23443 0.23501 0.23787 Eigenvalues --- 0.23983 0.24550 0.24774 0.24941 0.24994 Eigenvalues --- 0.25000 0.25022 0.25126 0.25838 0.26029 Eigenvalues --- 0.26760 0.28183 0.29495 0.29559 0.29999 Eigenvalues --- 0.30923 0.33491 0.34391 0.34410 0.34490 Eigenvalues --- 0.34560 0.34702 0.34888 0.35230 0.35309 Eigenvalues --- 0.35396 0.35437 0.35489 0.35530 0.35631 Eigenvalues --- 0.35698 0.35757 0.35938 0.36406 0.37473 Eigenvalues --- 0.38115 0.41038 0.41466 0.41838 0.42273 Eigenvalues --- 0.43151 0.43544 0.44761 0.45180 0.46024 Eigenvalues --- 0.46670 0.46698 0.46926 0.47199 0.47251 Eigenvalues --- 0.47682 0.48063 0.49036 0.50292 0.51894 Eigenvalues --- 0.52735 0.53239 0.53651 0.56397 0.58819 Eigenvalues --- 0.63214 0.68378 1.22413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-7.70275792D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.10993 -1.01814 -0.61289 -0.96350 RFO-DIIS coefs: 0.55628 1.00400 0.09387 -0.02395 0.07426 Iteration 1 RMS(Cart)= 0.02773135 RMS(Int)= 0.00036144 Iteration 2 RMS(Cart)= 0.00056684 RMS(Int)= 0.00001090 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00001090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29244 0.00019 0.00193 -0.00073 0.00120 3.29364 R2 3.23715 -0.00015 -0.00089 0.00049 -0.00040 3.23676 R3 2.57103 -0.00024 -0.00060 0.00042 -0.00018 2.57085 R4 2.54419 0.00057 0.00072 -0.00002 0.00070 2.54489 R5 2.66173 0.00044 0.00086 -0.00032 0.00054 2.66228 R6 1.84022 0.00001 -0.00054 0.00020 -0.00034 1.83989 R7 2.56732 -0.00002 0.00013 -0.00004 0.00009 2.56741 R8 2.55133 -0.00028 -0.00051 -0.00011 -0.00062 2.55072 R9 2.73130 0.00037 0.00125 -0.00064 0.00061 2.73191 R10 2.50657 -0.00010 -0.00026 0.00005 -0.00020 2.50637 R11 2.56831 0.00027 0.00107 -0.00022 0.00085 2.56916 R12 2.49871 0.00030 0.00094 -0.00022 0.00071 2.49942 R13 2.47005 -0.00001 0.00012 0.00002 0.00014 2.47018 R14 2.60555 0.00002 0.00032 -0.00019 0.00013 2.60568 R15 2.20895 0.00041 0.00070 -0.00026 0.00044 2.20939 R16 2.04363 -0.00006 -0.00026 0.00012 -0.00014 2.04348 R17 2.04510 -0.00013 -0.00084 0.00029 -0.00054 2.04455 R18 2.92827 0.00019 0.00255 -0.00115 0.00140 2.92967 R19 2.06461 -0.00020 -0.00156 0.00079 -0.00077 2.06384 R20 2.06511 -0.00013 -0.00096 0.00047 -0.00049 2.06462 R21 2.95432 -0.00001 0.00271 -0.00049 0.00222 2.95654 R22 2.87267 -0.00004 0.00035 -0.00106 -0.00071 2.87196 R23 2.88835 -0.00009 -0.00074 -0.00002 -0.00076 2.88759 R24 2.83435 -0.00018 0.00051 -0.00027 0.00024 2.83459 R25 2.06809 -0.00010 -0.00084 0.00068 -0.00017 2.06792 R26 2.06459 0.00000 0.00000 -0.00011 -0.00011 2.06448 R27 2.06412 -0.00004 -0.00066 0.00049 -0.00017 2.06395 R28 2.06559 -0.00002 0.00010 -0.00018 -0.00008 2.06552 R29 2.59903 0.00006 -0.00002 -0.00007 -0.00009 2.59894 R30 2.04183 -0.00003 -0.00000 -0.00007 -0.00007 2.04175 R31 2.76587 0.00007 0.00019 0.00013 0.00032 2.76619 R32 2.69153 -0.00023 -0.00173 0.00095 -0.00078 2.69075 R33 2.65314 0.00015 0.00112 -0.00073 0.00039 2.65353 R34 2.65183 0.00018 0.00169 -0.00102 0.00067 2.65250 R35 2.61405 0.00010 -0.00023 0.00045 0.00022 2.61427 R36 2.05168 -0.00011 -0.00074 0.00035 -0.00039 2.05129 R37 2.65382 0.00011 0.00130 -0.00086 0.00044 2.65426 R38 2.05006 -0.00007 -0.00026 -0.00000 -0.00026 2.04980 R39 2.65112 0.00013 0.00098 -0.00058 0.00041 2.65152 R40 2.61698 0.00005 -0.00041 0.00045 0.00005 2.61702 R41 2.05027 -0.00006 -0.00003 -0.00014 -0.00018 2.05009 R42 2.04956 -0.00002 -0.00012 0.00002 -0.00011 2.04946 R43 2.63751 0.00011 0.00059 -0.00031 0.00028 2.63779 R44 2.63763 -0.00010 -0.00073 -0.00013 -0.00086 2.63677 R45 2.62060 -0.00009 0.00008 -0.00020 -0.00012 2.62049 R46 2.04551 0.00005 0.00034 -0.00010 0.00024 2.04575 R47 2.62050 0.00004 0.00070 -0.00029 0.00042 2.62092 R48 2.62835 -0.00011 -0.00078 0.00036 -0.00042 2.62794 R49 2.04794 0.00002 0.00020 -0.00007 0.00013 2.04807 R50 2.61765 0.00009 0.00033 -0.00011 0.00022 2.61787 R51 2.04859 -0.00005 -0.00033 0.00015 -0.00018 2.04841 A1 1.56001 -0.00013 0.00006 -0.00027 -0.00022 1.55979 A2 1.86000 -0.00009 -0.00128 0.00046 -0.00082 1.85919 A3 1.91410 0.00029 0.00058 0.00012 0.00071 1.91481 A4 2.11752 -0.00030 -0.00201 0.00131 -0.00069 2.11683 A5 2.24915 0.00001 0.00072 -0.00159 -0.00085 2.24830 A6 1.77627 -0.00026 0.00003 -0.00056 -0.00053 1.77574 A7 1.78011 -0.00032 -0.00008 -0.00051 -0.00059 1.77952 A8 1.95467 -0.00018 -0.00115 0.00082 -0.00032 1.95435 A9 2.02189 0.00028 -0.00020 0.00067 0.00048 2.02236 A10 2.11390 -0.00013 0.00004 -0.00006 -0.00002 2.11388 A11 2.14736 -0.00015 0.00016 -0.00062 -0.00046 2.14690 A12 1.93240 0.00001 -0.00036 0.00029 -0.00008 1.93232 A13 2.13899 -0.00010 -0.00203 -0.00008 -0.00210 2.13688 A14 2.21173 0.00010 0.00231 -0.00019 0.00213 2.21385 A15 1.96467 -0.00008 -0.00045 -0.00003 -0.00047 1.96419 A16 1.88905 -0.00005 -0.00005 -0.00207 -0.00213 1.88691 A17 1.87291 0.00009 0.00204 0.00109 0.00312 1.87604 A18 1.93164 0.00014 0.00146 -0.00058 0.00088 1.93252 A19 1.90959 -0.00003 -0.00040 0.00030 -0.00008 1.90951 A20 1.89384 -0.00007 -0.00270 0.00139 -0.00131 1.89253 A21 1.91418 0.00003 0.00142 -0.00007 0.00134 1.91552 A22 1.92910 -0.00021 -0.00249 0.00038 -0.00210 1.92700 A23 1.86475 0.00009 0.00047 -0.00047 -0.00000 1.86475 A24 1.90736 -0.00001 -0.00040 0.00009 -0.00032 1.90704 A25 1.92022 -0.00000 0.00062 0.00028 0.00089 1.92112 A26 1.92796 0.00011 0.00043 -0.00021 0.00021 1.92817 A27 1.93782 0.00009 -0.00115 0.00052 -0.00062 1.93720 A28 1.92817 -0.00055 -0.00415 0.00056 -0.00358 1.92459 A29 1.88016 0.00020 0.00218 -0.00097 0.00121 1.88137 A30 1.92206 0.00034 0.00440 -0.00129 0.00311 1.92517 A31 1.90565 -0.00016 -0.00104 0.00073 -0.00031 1.90534 A32 1.88870 0.00009 -0.00026 0.00046 0.00019 1.88889 A33 1.92308 0.00018 0.00178 -0.00007 0.00171 1.92479 A34 1.93380 -0.00008 -0.00152 0.00075 -0.00077 1.93303 A35 1.93254 -0.00009 -0.00072 -0.00041 -0.00113 1.93141 A36 1.89393 -0.00004 0.00017 -0.00009 0.00008 1.89401 A37 1.88996 0.00000 0.00098 -0.00039 0.00059 1.89055 A38 1.88932 0.00003 -0.00066 0.00021 -0.00045 1.88887 A39 1.98708 0.00016 0.00011 -0.00010 0.00001 1.98709 A40 2.14210 -0.00014 -0.00157 0.00029 -0.00128 2.14082 A41 2.15401 -0.00003 0.00144 -0.00018 0.00126 2.15527 A42 1.93172 0.00010 -0.00037 0.00062 0.00025 1.93197 A43 2.10211 -0.00006 0.00028 -0.00018 0.00010 2.10222 A44 2.24919 -0.00005 0.00007 -0.00044 -0.00037 2.24882 A45 1.99127 0.00004 0.00135 -0.00106 0.00029 1.99156 A46 2.08826 -0.00002 -0.00056 0.00044 -0.00012 2.08814 A47 2.20361 -0.00002 -0.00077 0.00063 -0.00015 2.20346 A48 2.11607 -0.00002 -0.00060 0.00042 -0.00018 2.11590 A49 2.09680 -0.00003 -0.00047 0.00034 -0.00013 2.09667 A50 2.07031 0.00004 0.00107 -0.00076 0.00031 2.07061 A51 2.11148 -0.00002 -0.00053 0.00040 -0.00014 2.11134 A52 2.09668 0.00001 0.00053 -0.00064 -0.00012 2.09656 A53 2.07498 0.00001 0.00001 0.00024 0.00025 2.07523 A54 2.09299 -0.00011 -0.00129 0.00067 -0.00062 2.09237 A55 2.10094 -0.00003 -0.00074 0.00044 -0.00029 2.10064 A56 2.08925 0.00013 0.00203 -0.00112 0.00091 2.09016 A57 2.09673 -0.00008 -0.00124 0.00074 -0.00050 2.09623 A58 2.09893 -0.00013 -0.00132 0.00064 -0.00068 2.09825 A59 2.08752 0.00021 0.00256 -0.00138 0.00118 2.08870 A60 2.09383 -0.00016 -0.00185 0.00092 -0.00093 2.09290 A61 2.08919 0.00013 0.00187 -0.00113 0.00074 2.08993 A62 2.10016 0.00003 -0.00002 0.00021 0.00019 2.10035 A63 2.11023 0.00004 0.00005 0.00015 0.00020 2.11043 A64 2.08010 -0.00000 0.00038 -0.00058 -0.00020 2.07990 A65 2.09284 -0.00003 -0.00042 0.00043 0.00001 2.09285 A66 2.10412 0.00007 0.00115 -0.00021 0.00094 2.10506 A67 2.13643 0.00002 -0.00019 -0.00038 -0.00056 2.13587 A68 2.04228 -0.00009 -0.00090 0.00056 -0.00033 2.04194 A69 2.09302 0.00001 0.00050 -0.00046 0.00005 2.09306 A70 2.08850 0.00009 0.00053 0.00007 0.00060 2.08910 A71 2.10165 -0.00011 -0.00102 0.00038 -0.00064 2.10102 A72 2.07047 -0.00011 -0.00027 -0.00001 -0.00028 2.07019 A73 2.07472 0.00006 0.00072 -0.00036 0.00036 2.07508 A74 2.13800 0.00005 -0.00046 0.00037 -0.00008 2.13792 A75 2.06249 -0.00003 0.00025 -0.00016 0.00008 2.06257 A76 2.09985 0.00006 -0.00000 0.00009 0.00008 2.09993 A77 2.12084 -0.00003 -0.00025 0.00007 -0.00017 2.12067 A78 2.08072 -0.00002 -0.00041 0.00000 -0.00041 2.08032 A79 2.12065 -0.00004 -0.00023 0.00014 -0.00010 2.12055 A80 2.08181 0.00006 0.00064 -0.00014 0.00050 2.08231 A81 2.08009 -0.00010 -0.00112 -0.00015 -0.00128 2.07880 A82 2.05306 0.00002 0.00004 0.00052 0.00055 2.05361 A83 2.14986 0.00008 0.00101 -0.00033 0.00069 2.15055 A84 3.14095 -0.00001 0.00367 -0.00405 -0.00038 3.14057 A85 3.14299 -0.00003 -0.00016 0.00085 0.00069 3.14368 D1 0.00018 -0.00005 -0.00005 0.00080 0.00075 0.00094 D2 -3.13947 -0.00001 0.00701 -0.00342 0.00355 -3.13592 D3 0.00382 0.00005 0.00025 -0.00090 -0.00065 0.00317 D4 -3.12025 0.00001 0.00094 -0.00058 0.00037 -3.11988 D5 1.24953 -0.00016 -0.01614 -0.00032 -0.01647 1.23307 D6 -0.85458 -0.00003 -0.01497 -0.00063 -0.01560 -0.87018 D7 -2.95292 -0.00010 -0.01436 -0.00030 -0.01466 -2.96759 D8 0.00535 0.00003 0.00225 -0.00095 0.00130 0.00665 D9 3.07847 -0.00007 -0.00617 -0.00334 -0.00963 3.06884 D10 -0.00725 -0.00002 -0.00231 0.00077 -0.00154 -0.00879 D11 -3.13646 0.00005 0.00333 -0.00110 0.00224 -3.13422 D12 -3.07371 0.00010 0.00727 0.00324 0.01044 -3.06327 D13 0.08027 0.00018 0.01291 0.00137 0.01422 0.09449 D14 -1.48715 0.00018 0.02259 0.00842 0.03103 -1.45612 D15 2.65544 0.00009 0.02108 0.01063 0.03173 2.68717 D16 0.61477 0.00015 0.02324 0.00949 0.03273 0.64749 D17 1.57160 0.00007 0.01224 0.00563 0.01788 1.58948 D18 -0.56900 -0.00002 0.01074 0.00784 0.01858 -0.55042 D19 -2.60966 0.00004 0.01289 0.00671 0.01958 -2.59009 D20 -0.00197 -0.00003 -0.00156 0.00087 -0.00071 -0.00268 D21 3.13070 -0.00001 -0.00058 -0.00017 -0.00075 3.12995 D22 -0.00215 0.00002 0.00026 -0.00044 -0.00017 -0.00232 D23 -3.13464 -0.00000 -0.00075 0.00062 -0.00012 -3.13476 D24 0.00552 -0.00000 0.00124 -0.00021 0.00101 0.00654 D25 3.13410 -0.00008 -0.00472 0.00175 -0.00302 3.13108 D26 -0.00416 0.00004 -0.00017 -0.00047 -0.00063 -0.00479 D27 3.13548 -0.00001 -0.00721 0.00379 -0.00346 3.13202 D28 0.00727 0.00000 0.00038 -0.00026 0.00012 0.00739 D29 3.13961 0.00002 0.00192 0.00044 0.00235 -3.14123 D30 1.08148 0.00017 0.02351 0.00748 0.03100 1.11248 D31 -3.08445 -0.00008 0.02108 0.00797 0.02904 -3.05540 D32 -0.96480 0.00005 0.02173 0.00793 0.02967 -0.93513 D33 -3.08522 0.00014 0.02417 0.00438 0.02856 -3.05667 D34 -0.96797 -0.00010 0.02173 0.00487 0.02660 -0.94137 D35 1.15168 0.00002 0.02239 0.00484 0.02723 1.17890 D36 -0.99920 0.00012 0.02149 0.00594 0.02743 -0.97177 D37 1.11806 -0.00012 0.01906 0.00642 0.02548 1.14353 D38 -3.04548 0.00000 0.01971 0.00639 0.02610 -3.01938 D39 -1.00365 -0.00013 0.00140 0.00149 0.00289 -1.00077 D40 1.13409 -0.00001 0.00334 0.00060 0.00394 1.13802 D41 -3.08942 -0.00010 0.00199 0.00089 0.00288 -3.08654 D42 -3.11183 -0.00003 0.00148 0.00128 0.00275 -3.10909 D43 -0.97409 0.00009 0.00341 0.00038 0.00380 -0.97030 D44 1.08558 -0.00000 0.00206 0.00068 0.00274 1.08832 D45 1.05639 -0.00008 0.00070 0.00101 0.00171 1.05810 D46 -3.08905 0.00003 0.00263 0.00012 0.00276 -3.08630 D47 -1.02937 -0.00006 0.00128 0.00041 0.00170 -1.02767 D48 -0.00658 -0.00005 0.00463 0.00114 0.00577 -0.00081 D49 -3.11872 -0.00005 0.00172 0.00219 0.00390 -3.11482 D50 2.07023 0.00003 0.00695 0.00093 0.00788 2.07810 D51 -1.04192 0.00003 0.00403 0.00198 0.00600 -1.03591 D52 -2.10566 0.00009 0.00711 0.00108 0.00820 -2.09746 D53 1.06538 0.00009 0.00420 0.00213 0.00633 1.07171 D54 1.01150 -0.00016 0.00740 -0.00063 0.00677 1.01827 D55 3.10768 -0.00015 0.00778 -0.00031 0.00748 3.11515 D56 -1.07891 -0.00022 0.00549 0.00017 0.00566 -1.07325 D57 -1.12978 0.00024 0.01040 -0.00081 0.00959 -1.12019 D58 0.96640 0.00026 0.01078 -0.00049 0.01030 0.97670 D59 3.06300 0.00018 0.00849 -0.00001 0.00848 3.07147 D60 3.08197 0.00003 0.00873 -0.00105 0.00768 3.08965 D61 -1.10504 0.00005 0.00911 -0.00072 0.00839 -1.09666 D62 0.99155 -0.00003 0.00682 -0.00025 0.00657 0.99812 D63 2.24080 0.00007 0.00474 0.00207 0.00682 2.24762 D64 -0.89866 0.00012 0.01243 -0.00256 0.00988 -0.88878 D65 -1.89544 0.00005 0.00349 0.00223 0.00572 -1.88972 D66 1.24828 0.00009 0.01118 -0.00239 0.00878 1.25706 D67 0.18636 0.00010 0.00462 0.00265 0.00727 0.19363 D68 -2.95310 0.00014 0.01232 -0.00198 0.01034 -2.94276 D69 -0.00703 -0.00004 -0.00042 0.00086 0.00045 -0.00658 D70 -3.13865 -0.00006 -0.00208 0.00011 -0.00196 -3.14061 D71 3.11516 -0.00000 -0.00118 0.00050 -0.00067 3.11449 D72 -0.01646 -0.00002 -0.00284 -0.00024 -0.00308 -0.01954 D73 3.01511 -0.00003 -0.00568 0.00160 -0.00409 3.01103 D74 -0.12854 -0.00001 -0.00362 0.00158 -0.00205 -0.13058 D75 -0.13695 -0.00002 -0.00393 0.00237 -0.00156 -0.13851 D76 3.00258 0.00000 -0.00187 0.00235 0.00048 3.00307 D77 3.13444 0.00003 0.00222 0.00051 0.00273 3.13717 D78 -0.01838 0.00003 0.00283 0.00019 0.00302 -0.01536 D79 -0.00513 0.00001 0.00019 0.00053 0.00072 -0.00441 D80 3.12524 0.00002 0.00080 0.00021 0.00100 3.12625 D81 -3.13580 -0.00003 -0.00266 -0.00043 -0.00310 -3.13890 D82 -0.00064 -0.00002 -0.00191 -0.00044 -0.00235 -0.00299 D83 0.00379 -0.00001 -0.00066 -0.00045 -0.00111 0.00268 D84 3.13895 -0.00000 0.00010 -0.00046 -0.00036 3.13859 D85 0.00265 0.00000 0.00061 -0.00022 0.00039 0.00304 D86 3.13962 -0.00000 -0.00000 -0.00033 -0.00033 3.13929 D87 -3.12786 -0.00000 -0.00000 0.00011 0.00011 -3.12775 D88 0.00911 -0.00001 -0.00061 -0.00001 -0.00061 0.00850 D89 -3.14117 -0.00002 -0.00117 -0.00033 -0.00150 3.14052 D90 0.00124 -0.00001 -0.00094 -0.00018 -0.00112 0.00012 D91 0.00502 -0.00001 -0.00056 -0.00022 -0.00078 0.00424 D92 -3.13576 -0.00000 -0.00033 -0.00007 -0.00040 -3.13616 D93 3.13985 0.00002 0.00071 0.00041 0.00112 3.14097 D94 0.00023 0.00001 0.00063 0.00018 0.00081 0.00104 D95 -0.00255 0.00001 0.00048 0.00025 0.00074 -0.00182 D96 3.14101 0.00001 0.00041 0.00003 0.00043 3.14144 D97 0.00000 0.00000 0.00032 0.00006 0.00039 0.00039 D98 -3.13511 -0.00001 -0.00044 0.00007 -0.00037 -3.13548 D99 3.13962 0.00000 0.00040 0.00029 0.00069 3.14030 D100 0.00450 -0.00000 -0.00036 0.00030 -0.00006 0.00444 D101 -3.11665 -0.00001 -0.00193 -0.00072 -0.00266 -3.11931 D102 0.01923 0.00002 0.00020 -0.00101 -0.00081 0.01842 D103 -0.00296 -0.00001 0.00084 -0.00173 -0.00089 -0.00385 D104 3.13291 0.00002 0.00297 -0.00202 0.00096 3.13387 D105 -0.00449 0.00005 0.00540 -0.00055 0.00485 0.00036 D106 3.11617 0.00001 0.00101 0.00154 0.00254 3.11871 D107 -3.11761 0.00005 0.00255 0.00047 0.00302 -3.11460 D108 0.00304 0.00001 -0.00185 0.00256 0.00072 0.00375 D109 -3.14143 0.00000 -0.00012 0.00037 0.00025 -3.14119 D110 0.00097 -0.00000 0.00007 -0.00011 -0.00004 0.00093 D111 0.00592 -0.00003 -0.00227 0.00065 -0.00162 0.00430 D112 -3.13486 -0.00003 -0.00208 0.00017 -0.00191 -3.13677 D113 -3.13963 0.00001 0.00013 0.00077 0.00089 -3.13873 D114 -0.00055 -0.00000 -0.00029 0.00000 -0.00029 -0.00084 D115 0.00115 0.00001 -0.00007 0.00125 0.00118 0.00233 D116 3.14022 0.00000 -0.00048 0.00048 0.00000 3.14023 D117 -0.00114 -0.00001 -0.00088 -0.00046 -0.00134 -0.00248 D118 3.13686 -0.00003 -0.00157 -0.00049 -0.00207 3.13479 D119 -3.14018 -0.00000 -0.00046 0.00031 -0.00015 -3.14033 D120 -0.00218 -0.00002 -0.00115 0.00028 -0.00087 -0.00305 D121 3.11997 -0.00004 -0.00245 0.00058 -0.00188 3.11809 D122 -0.00099 0.00000 0.00189 -0.00148 0.00041 -0.00057 D123 -0.01811 -0.00002 -0.00177 0.00061 -0.00117 -0.01928 D124 -3.13907 0.00002 0.00258 -0.00145 0.00113 -3.13794 Item Value Threshold Converged? Maximum Force 0.000568 0.000002 NO RMS Force 0.000121 0.000001 NO Maximum Displacement 0.204551 0.000006 NO RMS Displacement 0.027827 0.000004 NO Predicted change in Energy=-2.544644D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890410 8.134752 6.741511 2 9 0 -1.902188 10.870996 2.933902 3 9 0 2.388043 9.411502 -0.053790 4 8 0 1.158718 8.368948 4.459053 5 7 0 1.094602 11.259262 4.984101 6 7 0 2.303287 11.021329 5.557077 7 7 0 2.395509 12.853774 4.209925 8 7 0 -0.471439 7.306803 6.513333 9 7 0 3.591393 3.992267 12.059259 10 6 0 3.037217 12.007004 5.058183 11 6 0 1.174939 12.344846 4.186003 12 6 0 -0.019138 10.358482 5.179365 13 6 0 0.014920 9.151757 4.206669 14 6 0 -1.282790 8.298759 4.396701 15 6 0 -1.268871 7.070879 3.487278 16 6 0 -1.425909 7.882766 5.830739 17 6 0 -2.142937 7.417822 8.105709 18 6 0 -0.854556 7.037972 7.810340 19 6 0 2.834660 4.513463 11.336321 20 6 0 0.088856 6.392841 8.724945 21 6 0 -0.206418 6.243733 10.089615 22 6 0 0.686953 5.628491 10.948212 23 6 0 1.911114 5.146298 10.456536 24 6 0 2.219164 5.292771 9.095502 25 6 0 1.315936 5.908621 8.245342 26 6 0 0.124083 9.641174 2.772000 27 6 0 1.220789 9.290533 1.982883 28 6 0 1.319062 9.766749 0.684229 29 6 0 0.359647 10.593772 0.119311 30 6 0 -0.736268 10.954084 0.895867 31 6 0 -0.831736 10.476517 2.192753 32 1 0 4.078409 12.119979 5.327450 33 1 0 0.325400 12.722251 3.632449 34 1 0 1.009775 7.928822 5.314653 35 1 0 -2.138487 8.929151 4.136173 36 1 0 -2.688790 7.300850 9.030766 37 1 0 -1.142157 6.622081 10.489048 38 1 0 0.449596 5.520501 12.001107 39 1 0 3.164412 4.920883 8.714549 40 1 0 1.551649 6.016720 7.192274 41 1 0 1.992327 8.650157 2.391036 42 1 0 0.472647 10.946624 -0.899181 43 1 0 -1.514591 11.602798 0.510670 44 1 0 -0.942509 10.928486 5.055888 45 1 0 0.028177 9.996238 6.209028 46 1 0 -0.391379 6.454629 3.696447 47 1 0 -2.163761 6.464236 3.642350 48 1 0 -1.236309 7.369634 2.436381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.791816 0.000000 3 F 8.698751 5.427938 0.000000 4 O 4.654020 4.237390 4.792068 0.000000 5 N 5.360165 3.651686 5.519742 2.938316 0.000000 6 N 6.058853 4.958797 5.837856 3.090440 1.358614 7 N 7.524562 4.902024 5.479833 4.658904 2.198676 8 N 2.566902 5.250033 7.465488 2.829422 4.518071 9 N 9.351599 12.679451 13.324493 9.101449 10.445144 10 C 7.277684 5.495526 5.769778 4.138015 2.082873 11 C 6.386123 3.634377 5.296413 3.985296 1.349781 12 C 3.953413 2.975005 5.837569 2.421661 1.445665 13 C 3.987564 2.872459 4.883717 1.408816 2.492326 14 C 2.847713 3.023216 5.875379 2.443313 3.842084 15 C 3.788303 3.892070 5.602741 2.919336 5.036769 16 C 1.742918 4.189037 7.177113 2.966175 4.297731 17 C 1.712817 6.223340 9.543688 5.010356 5.914622 18 C 2.547553 6.290410 8.831344 4.129878 5.441152 19 C 8.185502 11.552341 12.406646 8.060419 9.427847 20 C 3.980488 7.586455 9.563721 4.821559 6.219926 21 C 4.689304 8.688580 10.938677 6.171172 7.274232 22 C 6.064257 9.920518 11.757931 7.059876 8.212331 23 C 6.766602 10.193304 11.352814 6.849917 8.245154 24 C 6.302847 9.277254 10.035040 5.664280 7.332617 25 C 4.991044 7.949395 9.071669 4.518175 6.270091 26 C 5.207061 2.375805 3.628134 2.352696 2.907491 27 C 6.393928 3.627021 2.350565 2.642837 3.591535 28 C 7.554715 4.081279 1.346698 4.028505 4.557068 29 C 7.775807 3.621419 2.354170 4.941834 4.964798 30 C 6.838166 2.349438 3.611472 4.792723 4.489864 31 C 5.514816 1.360435 4.067947 3.679657 3.480674 32 H 8.151444 6.561750 6.257071 4.832074 3.124392 33 H 6.407249 2.979473 5.366928 4.508763 2.135175 34 H 4.158098 4.775342 5.737434 0.973625 3.347879 35 H 2.825640 2.296095 6.186916 3.360007 4.074465 36 H 2.444736 7.108898 10.618769 6.069984 6.808713 37 H 4.403249 8.701216 11.462749 6.686285 7.537305 38 H 6.756722 10.787626 12.814757 8.093150 9.087781 39 H 7.133212 9.720605 9.881911 5.832770 7.640379 40 H 4.941775 7.323027 8.045468 3.627378 5.706940 41 H 6.559984 4.515980 2.591025 2.247371 3.786466 42 H 8.808913 4.509777 2.596157 5.985465 5.924321 43 H 7.262479 2.560824 4.511202 5.761432 5.190134 44 H 3.800078 2.329616 6.285112 3.364907 2.065039 45 H 3.502402 3.901021 6.718168 2.643598 2.057410 46 H 4.282568 4.729515 5.525627 2.578563 5.191405 47 H 3.594919 4.471002 6.562526 3.915840 5.950588 48 H 4.674997 3.598674 4.848309 3.290287 5.201272 6 7 8 9 10 6 N 0.000000 7 N 2.276220 0.000000 8 N 4.734050 6.655372 0.000000 9 N 9.661537 11.898256 7.632172 0.000000 10 C 1.326312 1.359541 6.043180 10.656368 0.000000 11 C 2.214658 1.322638 5.788688 11.730004 2.083967 12 C 2.444522 3.605110 3.361070 10.044778 3.474711 13 C 3.248927 4.401380 2.993510 10.053590 4.244030 14 C 4.649603 5.857724 2.474349 10.050788 5.731588 15 C 5.714056 6.884169 3.138243 10.323705 6.736132 16 C 4.881841 6.476203 1.307165 8.894030 6.125821 17 C 6.264958 8.082339 2.311253 7.761928 7.561878 18 C 5.560243 7.572943 1.378868 6.862659 6.885604 19 C 8.719767 10.979033 6.480296 1.169158 9.777996 20 C 6.030090 8.212777 2.457739 5.398905 7.325080 21 C 7.047548 9.221357 3.740340 4.834456 8.309739 22 C 7.794843 10.026385 4.881265 3.513890 8.994532 23 C 7.659927 9.932773 5.088535 2.593038 8.802250 24 C 6.733788 9.003818 4.238309 3.515420 7.877187 25 C 5.860155 8.104642 2.854729 4.836950 7.093030 26 C 3.796105 4.189010 4.449889 11.409889 4.394330 27 C 4.116105 4.363069 5.227217 11.628617 4.487327 28 C 5.127116 4.808222 6.575384 12.957601 5.205984 29 C 5.790496 5.097595 7.237292 14.020928 5.793019 30 C 5.565096 4.939619 6.702889 13.849797 5.716005 31 C 4.630752 4.487254 5.370691 12.607835 5.051918 32 H 2.100195 2.149295 6.728603 10.564759 1.081364 33 H 3.241816 2.153167 6.185590 12.565447 3.146149 34 H 3.360884 5.234104 2.004429 8.225018 4.561565 35 H 5.111315 5.997102 3.325952 10.953523 6.091896 36 H 7.129468 8.940111 3.354720 7.717461 8.409308 37 H 7.453107 9.527668 4.089623 5.638083 8.715438 38 H 8.672992 10.875016 5.844214 3.494248 9.847573 39 H 6.922904 9.154977 4.874154 3.497389 7.974854 40 H 5.318359 7.506785 2.493624 5.652124 6.530296 41 H 3.967741 4.597969 4.986790 10.850230 4.412924 42 H 6.711192 5.782525 8.311737 15.033657 6.572033 43 H 6.354567 5.526148 7.454912 14.743174 6.446877 44 H 3.285575 3.945219 3.932257 10.849636 4.123278 45 H 2.579143 4.214996 2.752323 9.108753 3.797624 46 H 5.619423 6.998533 2.944055 9.584484 6.666218 47 H 6.662417 7.869898 3.437502 10.491748 7.731561 48 H 5.966771 6.812588 4.148556 11.283311 6.829500 11 12 13 14 15 11 C 0.000000 12 C 2.521553 0.000000 13 C 3.397335 1.550317 0.000000 14 C 4.738739 2.540047 1.564535 0.000000 15 C 5.854499 3.902990 2.548666 1.528049 0.000000 16 C 5.420307 2.921038 2.514743 1.500000 2.485082 17 C 7.116738 4.660632 4.781777 3.908023 4.713201 18 C 6.739257 4.318071 4.267379 3.664138 4.342995 19 C 10.733698 8.956367 8.960839 8.912922 9.218829 20 C 7.563592 5.320630 5.294516 4.924188 5.453101 21 C 8.601416 6.409117 6.566175 6.147437 6.738236 22 C 9.543324 7.493395 7.636324 7.343876 7.846736 23 C 9.575000 7.664285 7.661599 7.540599 7.898536 24 C 8.655943 6.782887 6.606902 6.586227 6.839608 25 C 7.610723 5.566318 5.340549 5.222852 5.538162 26 C 3.227003 2.516039 1.519776 2.533973 3.009711 27 C 3.766255 3.591021 2.533496 3.616357 3.659027 28 C 4.350837 4.727280 3.806124 4.765194 4.671424 29 C 4.502105 5.079665 4.347958 5.124524 5.138682 30 C 4.051164 4.383763 3.843706 4.427784 4.698762 31 C 3.389756 3.097435 2.554931 3.131049 3.669504 32 H 3.127875 4.462588 5.155427 6.649095 7.581098 33 H 1.081930 2.845885 3.629677 4.768400 5.873737 34 H 4.560965 2.642010 1.926899 2.497068 3.044273 35 H 4.759017 2.760956 2.166030 1.094297 2.151854 36 H 7.990120 5.595484 5.831622 4.944413 5.727068 37 H 8.823114 6.588975 6.870690 6.320421 7.017283 38 H 10.400656 8.376271 8.609775 8.279304 8.822816 39 H 8.920816 7.224956 6.938341 7.059141 7.183373 40 H 7.016036 5.036871 4.593891 4.588789 4.774263 41 H 4.188170 3.839160 2.730982 3.856496 3.785667 42 H 5.320465 6.126703 5.431461 6.175687 6.106989 43 H 4.614356 5.057808 4.691206 5.106040 5.427603 44 H 2.691906 1.092138 2.189659 2.732358 4.177102 45 H 3.305095 1.092550 2.173193 2.807953 4.200951 46 H 6.114546 4.192574 2.774870 2.164668 1.092478 47 H 6.784103 4.703932 3.505407 2.170399 1.092195 48 H 5.798968 4.235408 2.806324 2.169859 1.093024 16 17 18 19 20 16 C 0.000000 17 C 2.430183 0.000000 18 C 2.226868 1.375302 0.000000 19 C 7.734085 6.606710 5.693505 0.000000 20 C 3.590378 2.532773 1.463803 4.229750 0.000000 21 C 4.723517 3.010726 2.499198 3.714332 1.404188 22 C 5.977831 4.392016 3.769499 2.450828 2.425875 23 C 6.326292 5.207834 4.269627 1.423881 2.805870 24 C 5.536543 4.952116 3.761000 2.451004 2.426042 25 C 4.152743 3.776373 2.485095 3.715795 1.403644 26 C 3.853616 6.207344 5.754934 10.343511 6.781626 27 C 4.877788 7.232613 6.583338 10.625995 7.425179 28 C 6.129504 8.519463 7.934248 11.973349 8.806234 29 C 6.569489 8.951656 8.559786 12.996813 9.580088 30 C 5.853338 8.152649 7.947318 12.776392 9.098364 31 C 4.507276 6.785125 6.586456 11.515438 7.758442 32 H 6.964538 8.278535 7.505044 9.773051 7.762707 33 H 5.596444 7.364762 7.152489 11.533873 8.127170 34 H 2.490186 4.241546 3.240031 7.159285 3.851937 35 H 2.115242 4.247512 4.327187 9.801664 5.696556 36 H 3.489078 1.080448 2.218774 6.602546 2.938252 37 H 4.834220 2.704638 2.726014 4.580307 2.163331 38 H 6.868133 5.049275 4.643926 2.672938 3.409450 39 H 6.177391 5.896893 4.631605 2.673652 3.409665 40 H 3.768522 4.055542 2.686035 4.591189 2.151816 41 H 4.909662 7.160764 6.330303 9.891404 6.988353 42 H 7.634368 10.019071 9.638195 14.023986 10.654015 43 H 6.492276 8.694450 8.634725 13.651717 9.858448 44 H 3.179698 4.802832 4.767687 9.739782 5.924336 45 H 2.593113 3.867734 3.477752 8.014131 4.395223 46 H 2.768580 4.841208 4.180783 8.517225 5.051756 47 H 2.710296 4.564136 4.406284 9.380134 5.559869 48 H 3.438157 5.741566 5.397701 10.195069 6.500479 21 22 23 24 25 21 C 0.000000 22 C 1.383410 0.000000 23 C 2.413076 1.404573 0.000000 24 C 2.788554 2.427531 1.403125 0.000000 25 C 2.414789 2.789193 2.413452 1.384869 0.000000 26 C 8.074610 9.125179 9.080169 7.955165 6.731266 27 C 8.777187 9.699106 9.458013 8.219988 7.117919 28 C 10.158740 11.084858 10.825759 9.569544 8.488556 29 C 10.892669 11.917477 11.787292 10.589166 9.428548 30 C 10.343749 11.464604 11.495451 10.393222 9.147842 31 C 8.981532 10.122640 10.209044 9.155717 7.881117 32 H 8.692998 9.232246 8.923952 8.016594 7.397724 33 H 9.162370 10.196693 10.318804 9.414269 8.287672 34 H 5.207582 6.093662 5.915556 4.765103 3.572658 35 H 6.810862 8.079688 8.405727 7.537064 6.159701 36 H 2.898419 4.227177 5.275797 5.303262 4.311963 37 H 1.085496 2.131595 3.391380 3.873953 3.403743 38 H 2.146443 1.084706 2.159111 3.409658 3.873881 39 H 3.873401 3.409951 2.157797 1.084860 2.147707 40 H 3.396604 3.873692 3.397389 2.142885 1.084526 41 H 8.360232 9.168409 8.794084 7.501557 6.499725 42 H 11.972133 12.988041 12.832197 11.615080 10.474489 43 H 11.053827 12.226260 12.342694 11.289673 10.013026 44 H 6.915717 8.091018 8.410937 7.620757 6.361779 45 H 5.403266 6.478508 6.716300 5.937571 4.744841 46 H 6.399320 7.377900 7.260304 6.108572 4.889325 47 H 6.741442 7.886739 8.048273 7.093605 5.796942 48 H 7.803866 8.898415 8.897887 7.784443 6.510956 26 27 28 29 30 26 C 0.000000 27 C 1.395858 0.000000 28 C 2.408844 1.386702 0.000000 29 C 2.828373 2.431646 1.386931 0.000000 30 C 2.446183 2.789100 2.383052 1.390645 0.000000 31 C 1.395319 2.379803 2.721276 2.394223 1.385315 32 H 5.320854 5.230476 5.891620 6.578998 6.646755 33 H 3.205298 3.911455 4.291195 4.107765 3.426723 34 H 3.190875 3.605478 4.991439 5.875050 5.632633 35 H 2.736269 4.006493 4.957028 5.014660 4.070154 36 H 7.249932 8.301584 9.581660 9.977492 9.128803 37 H 8.382786 9.222743 10.586831 11.205409 10.533761 38 H 10.112483 10.731853 12.118511 12.919878 12.420002 39 H 8.175490 8.257532 9.558962 10.673635 10.618220 40 H 5.891811 6.161580 7.514750 8.508648 8.322072 41 H 2.148856 1.082562 2.147848 3.406467 3.871542 42 H 3.911940 3.407147 2.148421 1.083790 2.164192 43 H 3.412746 3.872504 3.380945 2.164270 1.083971 44 H 2.830359 4.099525 5.057245 5.116389 4.165209 45 H 3.456650 4.447544 5.678244 6.127934 5.452663 46 H 3.357732 3.684797 4.792619 5.521996 5.311053 47 H 4.010570 4.711365 5.638007 5.986022 5.453407 48 H 2.668932 3.151641 3.917411 4.279130 3.933383 31 32 33 34 35 31 C 0.000000 32 H 6.052835 0.000000 33 H 2.907750 4.161831 0.000000 34 H 4.430370 5.194466 5.125929 0.000000 35 H 2.806924 7.088746 4.551053 3.507283 0.000000 36 H 7.764788 9.095798 8.223063 5.280457 5.187604 37 H 9.153226 9.171875 9.294017 5.754367 6.831857 38 H 11.063802 10.062757 11.041515 7.128988 8.954008 39 H 9.453470 8.008421 9.733914 5.024882 8.071461 40 H 7.110944 6.863808 7.690266 2.734085 5.607060 41 H 3.369011 5.001393 4.571838 3.167534 4.492991 42 H 3.388580 7.290351 4.869312 6.928736 6.020217 43 H 2.136400 7.399357 3.792657 6.553532 4.547736 44 H 2.900705 5.167496 2.617511 3.588364 2.504712 45 H 4.135286 4.657449 3.762745 2.457164 3.182741 46 H 4.316317 7.398335 6.308799 2.599051 3.060883 47 H 4.469231 8.590208 6.734892 3.874654 2.514023 48 H 3.142571 7.692222 5.702633 3.693513 2.476956 36 37 38 39 40 36 H 0.000000 37 H 2.231454 0.000000 38 H 4.673546 2.456314 0.000000 39 H 6.326470 4.958776 4.304792 0.000000 40 H 4.796912 4.300206 4.958389 2.473698 0.000000 41 H 8.235259 8.917168 10.223904 7.434250 5.493731 42 H 11.040390 12.288248 13.995027 11.661002 9.536239 43 H 9.616524 11.158597 13.148479 11.569126 9.233089 44 H 5.657641 6.935720 8.911808 8.145176 5.908504 45 H 4.754917 5.574333 7.331984 6.470922 4.373134 46 H 5.869340 6.836018 8.399239 6.338563 4.023423 47 H 5.478193 6.924295 8.808467 7.516553 5.158149 48 H 6.752803 8.087840 9.886635 8.048486 5.676409 41 42 43 44 45 41 H 0.000000 42 H 4.290538 0.000000 43 H 4.955032 2.523362 0.000000 44 H 4.572251 6.120935 4.630441 0.000000 45 H 4.499654 7.185223 6.118207 1.772301 0.000000 46 H 3.493778 6.484162 6.157469 4.708207 4.362578 47 H 4.859743 6.904199 6.052575 4.839326 4.885435 48 H 3.473598 5.180865 4.658914 4.428720 4.767687 46 47 48 46 H 0.000000 47 H 1.773233 0.000000 48 H 1.771696 1.770388 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): 0.2394323 0.0703488 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 3123.4392257739 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.73D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-12668.chk" B after Tr= 0.020670 -0.006927 0.007866 Rot= 1.000000 0.000290 0.000347 -0.000391 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= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1487. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 2903 2408. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1487. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2923 2754. Error on total polarization charges = 0.00863 SCF Done: E(RM06L) = -1795.28582554 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000008736 0.000042286 0.000030988 2 9 -0.000041664 0.000042376 -0.000092695 3 9 0.000218244 -0.000072436 -0.000151632 4 8 0.000191785 -0.000046081 -0.000120280 5 7 0.000142537 0.000385532 0.000342019 6 7 0.000156678 -0.000215768 -0.000010557 7 7 0.000135680 0.000125470 -0.000138005 8 7 -0.000060612 0.000189287 0.000005085 9 7 -0.000022433 0.000082443 -0.000051825 10 6 -0.000339626 0.000021330 -0.000096977 11 6 -0.000013192 -0.000251553 0.000104007 12 6 -0.000023813 -0.000280550 -0.000133685 13 6 -0.000261569 0.000138285 -0.000063132 14 6 0.000177371 0.000021519 -0.000012965 15 6 -0.000044269 -0.000011044 0.000079259 16 6 0.000126133 -0.000095008 -0.000027865 17 6 -0.000098301 -0.000100594 -0.000127385 18 6 0.000092492 -0.000024359 0.000074417 19 6 0.000064684 -0.000161485 0.000116557 20 6 0.000092663 0.000001024 -0.000023071 21 6 0.000019700 -0.000004356 -0.000102858 22 6 0.000123810 -0.000021705 -0.000075347 23 6 -0.000086448 0.000070493 -0.000007802 24 6 -0.000027175 0.000001751 0.000059362 25 6 -0.000159488 0.000074738 0.000044211 26 6 0.000048546 -0.000156718 -0.000017472 27 6 0.000078243 -0.000062431 0.000028429 28 6 -0.000424399 0.000169180 0.000277170 29 6 0.000222272 -0.000054452 -0.000107954 30 6 -0.000058234 -0.000029533 0.000090861 31 6 -0.000090460 0.000051557 -0.000021606 32 1 -0.000006116 0.000025758 -0.000002401 33 1 -0.000018393 0.000112813 0.000021281 34 1 -0.000069487 -0.000028162 0.000131759 35 1 0.000015787 0.000058152 0.000043244 36 1 -0.000005545 -0.000002137 -0.000001258 37 1 -0.000019328 0.000003941 0.000019941 38 1 0.000016520 -0.000011636 0.000004324 39 1 -0.000019248 -0.000003365 0.000010939 40 1 0.000019419 -0.000005216 -0.000018132 41 1 0.000002429 0.000013488 -0.000019574 42 1 -0.000032294 0.000001791 0.000022408 43 1 -0.000004786 0.000009058 -0.000021757 44 1 0.000029735 0.000038385 -0.000069491 45 1 0.000002449 -0.000002823 0.000018630 46 1 -0.000014096 -0.000004779 -0.000006228 47 1 -0.000048633 -0.000038356 0.000000089 48 1 0.000003699 0.000003890 -0.000003030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424399 RMS 0.000109140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000276242 RMS 0.000068452 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 2 3 4 5 6 7 8 9 10 11 12 DE= -3.67D-05 DEPred=-2.54D-05 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.18D-01 DXNew= 7.1352D-01 3.5336D-01 Trust test= 1.44D+00 RLast= 1.18D-01 DXMaxT set to 4.24D-01 ITU= 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00011 0.00361 0.00451 0.00618 0.00812 Eigenvalues --- 0.00907 0.01203 0.01322 0.01511 0.01586 Eigenvalues --- 0.01691 0.01781 0.01819 0.01932 0.02041 Eigenvalues --- 0.02051 0.02124 0.02133 0.02153 0.02168 Eigenvalues --- 0.02174 0.02189 0.02197 0.02209 0.02217 Eigenvalues --- 0.02223 0.02230 0.02236 0.02251 0.02256 Eigenvalues --- 0.02258 0.02305 0.02419 0.02472 0.02499 Eigenvalues --- 0.02791 0.03091 0.04356 0.04555 0.05123 Eigenvalues --- 0.05410 0.05478 0.05604 0.05640 0.05919 Eigenvalues --- 0.07131 0.07662 0.07891 0.09555 0.12519 Eigenvalues --- 0.15687 0.15945 0.15991 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16029 0.16046 0.16135 0.16202 0.18238 Eigenvalues --- 0.18321 0.18950 0.20708 0.22030 0.22114 Eigenvalues --- 0.22410 0.22875 0.23420 0.23498 0.23719 Eigenvalues --- 0.23913 0.24524 0.24873 0.24960 0.24994 Eigenvalues --- 0.25000 0.25075 0.25132 0.25921 0.26322 Eigenvalues --- 0.27953 0.29396 0.29500 0.29965 0.30706 Eigenvalues --- 0.31458 0.33481 0.34251 0.34388 0.34475 Eigenvalues --- 0.34529 0.34571 0.34777 0.35227 0.35331 Eigenvalues --- 0.35393 0.35439 0.35474 0.35523 0.35623 Eigenvalues --- 0.35693 0.35933 0.36068 0.36539 0.37286 Eigenvalues --- 0.37818 0.38548 0.41441 0.42078 0.42279 Eigenvalues --- 0.43061 0.43812 0.44341 0.45176 0.46404 Eigenvalues --- 0.46655 0.46705 0.46925 0.47231 0.47366 Eigenvalues --- 0.47875 0.48424 0.49134 0.51187 0.51437 Eigenvalues --- 0.52347 0.53425 0.54978 0.58111 0.61017 Eigenvalues --- 0.64466 0.65906 1.23670 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.01273271D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 0.75976 -1.00606 0.15067 -1.90436 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.18643435 RMS(Int)= 0.01492580 Iteration 2 RMS(Cart)= 0.03359337 RMS(Int)= 0.00039617 Iteration 3 RMS(Cart)= 0.00091485 RMS(Int)= 0.00004137 Iteration 4 RMS(Cart)= 0.00000085 RMS(Int)= 0.00004136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29364 -0.00000 0.00004 -0.00105 -0.00100 3.29264 R2 3.23676 -0.00006 0.00016 0.00004 0.00019 3.23695 R3 2.57085 -0.00001 0.00214 0.00014 0.00228 2.57313 R4 2.54489 0.00028 -0.00132 0.00075 -0.00057 2.54432 R5 2.66228 0.00014 -0.00088 0.00052 -0.00036 2.66192 R6 1.83989 0.00014 -0.00196 0.00060 -0.00136 1.83853 R7 2.56741 -0.00001 -0.00144 -0.00018 -0.00161 2.56580 R8 2.55072 -0.00006 0.00050 -0.00022 0.00029 2.55101 R9 2.73191 0.00015 -0.00234 0.00024 -0.00210 2.72981 R10 2.50637 0.00004 0.00048 0.00019 0.00066 2.50702 R11 2.56916 -0.00005 0.00185 -0.00022 0.00162 2.57078 R12 2.49942 -0.00004 -0.00055 -0.00004 -0.00058 2.49884 R13 2.47018 -0.00009 0.00120 0.00015 0.00137 2.47156 R14 2.60568 0.00001 -0.00046 0.00001 -0.00045 2.60523 R15 2.20939 -0.00008 0.00069 -0.00017 0.00053 2.20992 R16 2.04348 -0.00000 -0.00036 0.00005 -0.00032 2.04317 R17 2.04455 0.00004 -0.00119 0.00016 -0.00103 2.04352 R18 2.92967 -0.00002 0.00348 -0.00076 0.00272 2.93240 R19 2.06384 0.00000 -0.00197 0.00045 -0.00153 2.06232 R20 2.06462 0.00002 -0.00002 0.00022 0.00020 2.06482 R21 2.95654 -0.00014 0.00857 -0.00011 0.00845 2.96500 R22 2.87196 -0.00002 -0.00065 -0.00066 -0.00131 2.87065 R23 2.88759 -0.00000 -0.00279 -0.00004 -0.00283 2.88476 R24 2.83459 -0.00008 -0.00033 -0.00011 -0.00045 2.83414 R25 2.06792 0.00001 0.00010 0.00013 0.00024 2.06816 R26 2.06448 -0.00001 -0.00040 -0.00006 -0.00046 2.06403 R27 2.06395 0.00006 -0.00083 0.00033 -0.00050 2.06345 R28 2.06552 0.00000 -0.00010 -0.00007 -0.00017 2.06535 R29 2.59894 0.00004 0.00030 0.00006 0.00034 2.59928 R30 2.04175 0.00000 -0.00005 -0.00003 -0.00008 2.04167 R31 2.76619 -0.00003 0.00075 -0.00002 0.00073 2.76692 R32 2.69075 0.00010 -0.00177 0.00058 -0.00120 2.68955 R33 2.65353 -0.00006 0.00086 -0.00039 0.00048 2.65401 R34 2.65250 -0.00015 0.00194 -0.00067 0.00127 2.65377 R35 2.61427 0.00004 -0.00017 0.00024 0.00007 2.61433 R36 2.05129 0.00003 -0.00074 0.00018 -0.00056 2.05073 R37 2.65426 -0.00014 0.00141 -0.00061 0.00080 2.65506 R38 2.04980 0.00000 -0.00028 0.00000 -0.00027 2.04952 R39 2.65152 -0.00005 0.00093 -0.00034 0.00059 2.65211 R40 2.61702 0.00004 -0.00044 0.00026 -0.00018 2.61684 R41 2.05009 -0.00002 0.00004 -0.00011 -0.00008 2.05001 R42 2.04946 0.00002 -0.00008 0.00005 -0.00003 2.04943 R43 2.63779 -0.00003 0.00051 -0.00023 0.00029 2.63807 R44 2.63677 0.00020 -0.00323 0.00034 -0.00288 2.63389 R45 2.62049 -0.00008 0.00045 -0.00029 0.00016 2.62064 R46 2.04575 -0.00001 0.00034 -0.00009 0.00026 2.04600 R47 2.62092 -0.00013 0.00154 -0.00047 0.00106 2.62198 R48 2.62794 0.00006 -0.00137 0.00031 -0.00107 2.62687 R49 2.04807 -0.00002 0.00039 -0.00011 0.00028 2.04835 R50 2.61787 -0.00002 -0.00015 -0.00010 -0.00024 2.61762 R51 2.04841 0.00002 -0.00033 0.00010 -0.00024 2.04817 A1 1.55979 -0.00002 0.00008 0.00010 0.00022 1.56001 A2 1.85919 -0.00011 0.00176 -0.00063 0.00113 1.86032 A3 1.91481 0.00007 0.00144 0.00026 0.00168 1.91649 A4 2.11683 0.00016 0.01085 0.00241 0.01317 2.12999 A5 2.24830 -0.00024 -0.01323 -0.00282 -0.01610 2.23220 A6 1.77574 -0.00020 -0.00048 -0.00086 -0.00132 1.77442 A7 1.77952 -0.00017 0.00007 -0.00093 -0.00086 1.77866 A8 1.95435 0.00001 -0.00162 0.00046 -0.00111 1.95324 A9 2.02236 0.00022 -0.00031 0.00107 0.00076 2.02312 A10 2.11388 -0.00009 -0.00015 -0.00041 -0.00056 2.11332 A11 2.14690 -0.00013 0.00045 -0.00066 -0.00021 2.14669 A12 1.93232 0.00008 -0.00072 0.00046 -0.00025 1.93207 A13 2.13688 0.00002 -0.00798 0.00029 -0.00771 2.12917 A14 2.21385 -0.00011 0.00860 -0.00076 0.00781 2.22166 A15 1.96419 0.00024 0.00604 0.00203 0.00800 1.97219 A16 1.88691 -0.00015 -0.01648 -0.00297 -0.01938 1.86753 A17 1.87604 -0.00003 0.01964 0.00138 0.02105 1.89708 A18 1.93252 0.00000 0.00114 -0.00005 0.00108 1.93360 A19 1.90951 -0.00012 -0.00709 -0.00129 -0.00859 1.90092 A20 1.89253 0.00005 -0.00304 0.00094 -0.00200 1.89053 A21 1.91552 -0.00006 0.00332 -0.00074 0.00252 1.91805 A22 1.92700 0.00006 -0.00516 0.00083 -0.00434 1.92266 A23 1.86475 -0.00006 0.00056 -0.00089 -0.00041 1.86434 A24 1.90704 -0.00008 -0.00443 -0.00040 -0.00481 1.90223 A25 1.92112 0.00017 0.01062 0.00151 0.01212 1.93324 A26 1.92817 -0.00002 -0.00462 -0.00031 -0.00491 1.92326 A27 1.93720 0.00009 -0.00249 0.00111 -0.00135 1.93585 A28 1.92459 0.00007 -0.01475 0.00199 -0.01274 1.91186 A29 1.88137 -0.00006 0.00160 -0.00119 0.00042 1.88179 A30 1.92517 -0.00012 0.00954 -0.00145 0.00803 1.93320 A31 1.90534 0.00002 0.00176 -0.00012 0.00160 1.90694 A32 1.88889 0.00000 0.00451 -0.00039 0.00407 1.89297 A33 1.92479 0.00002 0.00259 0.00017 0.00277 1.92756 A34 1.93303 0.00001 -0.00195 0.00021 -0.00174 1.93129 A35 1.93141 -0.00001 -0.00172 -0.00012 -0.00183 1.92958 A36 1.89401 -0.00001 0.00012 -0.00020 -0.00008 1.89393 A37 1.89055 -0.00000 0.00060 -0.00018 0.00042 1.89097 A38 1.88887 -0.00000 0.00039 0.00011 0.00049 1.88936 A39 1.98709 0.00003 0.00070 -0.00011 0.00051 1.98760 A40 2.14082 -0.00012 0.00646 0.00063 0.00692 2.14774 A41 2.15527 0.00010 -0.00711 -0.00049 -0.00777 2.14750 A42 1.93197 0.00002 -0.00084 0.00024 -0.00061 1.93135 A43 2.10222 -0.00002 -0.00004 -0.00036 -0.00040 2.10181 A44 2.24882 -0.00000 0.00077 0.00012 0.00088 2.24970 A45 1.99156 -0.00004 0.00169 -0.00070 0.00098 1.99254 A46 2.08814 0.00002 -0.00186 0.00036 -0.00151 2.08663 A47 2.20346 0.00002 0.00023 0.00033 0.00055 2.20402 A48 2.11590 0.00001 0.00034 0.00018 0.00051 2.11640 A49 2.09667 0.00001 -0.00143 0.00023 -0.00121 2.09546 A50 2.07061 -0.00003 0.00111 -0.00041 0.00070 2.07131 A51 2.11134 0.00001 -0.00050 0.00017 -0.00033 2.11101 A52 2.09656 0.00000 0.00023 -0.00007 0.00017 2.09673 A53 2.07523 -0.00002 0.00027 -0.00010 0.00017 2.07540 A54 2.09237 0.00003 -0.00122 0.00040 -0.00082 2.09155 A55 2.10064 0.00000 -0.00047 0.00013 -0.00034 2.10030 A56 2.09016 -0.00003 0.00169 -0.00053 0.00116 2.09132 A57 2.09623 0.00002 -0.00133 0.00061 -0.00072 2.09551 A58 2.09825 0.00004 -0.00104 0.00013 -0.00091 2.09734 A59 2.08870 -0.00006 0.00236 -0.00073 0.00163 2.09033 A60 2.09290 0.00004 -0.00163 0.00046 -0.00117 2.09174 A61 2.08993 -0.00003 0.00110 -0.00047 0.00063 2.09056 A62 2.10035 -0.00001 0.00053 0.00001 0.00054 2.10089 A63 2.11043 0.00000 -0.00011 0.00011 -0.00000 2.11043 A64 2.07990 0.00001 -0.00111 0.00001 -0.00110 2.07879 A65 2.09285 -0.00002 0.00124 -0.00012 0.00111 2.09396 A66 2.10506 -0.00023 0.00271 -0.00101 0.00164 2.10670 A67 2.13587 0.00024 -0.00116 0.00074 -0.00048 2.13539 A68 2.04194 -0.00001 -0.00115 0.00024 -0.00092 2.04102 A69 2.09306 -0.00002 0.00041 -0.00040 0.00002 2.09308 A70 2.08910 0.00003 0.00043 0.00031 0.00072 2.08982 A71 2.10102 -0.00001 -0.00081 0.00009 -0.00074 2.10028 A72 2.07019 -0.00006 0.00045 -0.00032 0.00013 2.07031 A73 2.07508 -0.00006 0.00081 -0.00036 0.00046 2.07554 A74 2.13792 0.00012 -0.00126 0.00068 -0.00058 2.13734 A75 2.06257 -0.00004 0.00095 -0.00040 0.00054 2.06311 A76 2.09993 0.00005 -0.00129 0.00048 -0.00081 2.09913 A77 2.12067 -0.00001 0.00033 -0.00009 0.00024 2.12092 A78 2.08032 0.00002 -0.00173 0.00014 -0.00159 2.07873 A79 2.12055 -0.00003 0.00077 -0.00019 0.00057 2.12112 A80 2.08231 0.00001 0.00096 0.00005 0.00100 2.08331 A81 2.07880 0.00017 -0.00414 0.00043 -0.00375 2.07506 A82 2.05361 -0.00011 0.00118 -0.00019 0.00094 2.05456 A83 2.15055 -0.00006 0.00276 -0.00027 0.00248 2.15303 A84 3.14057 0.00003 0.01359 -0.01290 0.00070 3.14126 A85 3.14368 -0.00009 0.00507 -0.00405 0.00102 3.14470 D1 0.00094 -0.00008 0.00310 0.00052 0.00362 0.00456 D2 -3.13592 -0.00011 0.03222 -0.00595 0.02644 -3.10948 D3 0.00317 0.00007 -0.00340 -0.00013 -0.00351 -0.00034 D4 -3.11988 0.00003 0.00304 -0.00048 0.00256 -3.11732 D5 1.23307 -0.00009 -0.00986 0.00752 -0.00234 1.23073 D6 -0.87018 0.00002 -0.00321 0.00797 0.00476 -0.86542 D7 -2.96759 0.00005 0.00496 0.00840 0.01335 -2.95423 D8 0.00665 0.00002 -0.00071 -0.00052 -0.00122 0.00543 D9 3.06884 -0.00006 -0.01341 -0.00254 -0.01619 3.05264 D10 -0.00879 -0.00000 0.00038 0.00052 0.00090 -0.00789 D11 -3.13422 0.00002 0.00794 0.00084 0.00877 -3.12545 D12 -3.06327 0.00006 0.01291 0.00242 0.01519 -3.04808 D13 0.09449 0.00008 0.02046 0.00274 0.02306 0.11754 D14 -1.45612 0.00014 0.17316 0.01945 0.19253 -1.26359 D15 2.68717 0.00009 0.17933 0.02028 0.19957 2.88673 D16 0.64749 0.00012 0.18100 0.02000 0.20117 0.84867 D17 1.58948 0.00006 0.15880 0.01723 0.17593 1.76541 D18 -0.55042 0.00001 0.16497 0.01806 0.18296 -0.36746 D19 -2.59009 0.00004 0.16665 0.01778 0.18457 -2.40552 D20 -0.00268 -0.00003 0.00085 0.00037 0.00120 -0.00148 D21 3.12995 -0.00001 -0.00006 -0.00024 -0.00030 3.12966 D22 -0.00232 0.00003 -0.00064 -0.00008 -0.00069 -0.00301 D23 -3.13476 0.00001 0.00029 0.00055 0.00084 -3.13392 D24 0.00654 -0.00001 0.00012 -0.00027 -0.00016 0.00637 D25 3.13108 -0.00004 -0.00800 -0.00059 -0.00873 3.12235 D26 -0.00479 0.00006 -0.00188 -0.00077 -0.00265 -0.00745 D27 3.13202 0.00010 -0.03135 0.00577 -0.02542 3.10659 D28 0.00739 -0.00001 -0.00083 0.00067 -0.00014 0.00725 D29 -3.14123 -0.00004 0.00613 -0.00013 0.00600 -3.13522 D30 1.11248 0.00005 0.19607 0.01676 0.21282 1.32530 D31 -3.05540 0.00003 0.18899 0.01706 0.20603 -2.84937 D32 -0.93513 0.00006 0.18717 0.01739 0.20450 -0.73063 D33 -3.05667 0.00002 0.17989 0.01430 0.19421 -2.86246 D34 -0.94137 0.00000 0.17281 0.01461 0.18741 -0.75396 D35 1.17890 0.00003 0.17099 0.01493 0.18589 1.36479 D36 -0.97177 0.00001 0.17234 0.01461 0.18700 -0.78477 D37 1.14353 -0.00001 0.16525 0.01491 0.18020 1.32373 D38 -3.01938 0.00002 0.16343 0.01523 0.17868 -2.84070 D39 -1.00077 0.00002 0.03099 -0.00003 0.03094 -0.96983 D40 1.13802 -0.00002 0.03118 0.00026 0.03146 1.16948 D41 -3.08654 -0.00002 0.02930 0.00021 0.02952 -3.05702 D42 -3.10909 0.00011 0.03298 0.00063 0.03358 -3.07550 D43 -0.97030 0.00006 0.03317 0.00092 0.03411 -0.93619 D44 1.08832 0.00007 0.03129 0.00087 0.03216 1.12049 D45 1.05810 -0.00004 0.02559 -0.00080 0.02477 1.08287 D46 -3.08630 -0.00008 0.02578 -0.00050 0.02529 -3.06100 D47 -1.02767 -0.00008 0.02390 -0.00056 0.02335 -1.00432 D48 -0.00081 -0.00003 0.03472 0.00442 0.03914 0.03833 D49 -3.11482 -0.00002 0.01883 0.00595 0.02477 -3.09005 D50 2.07810 -0.00004 0.04482 0.00384 0.04868 2.12678 D51 -1.03591 -0.00003 0.02893 0.00538 0.03431 -1.00160 D52 -2.09746 -0.00004 0.04324 0.00412 0.04737 -2.05009 D53 1.07171 -0.00004 0.02735 0.00566 0.03300 1.10471 D54 1.01827 0.00003 0.01033 0.00113 0.01145 1.02972 D55 3.11515 0.00003 0.01091 0.00113 0.01203 3.12718 D56 -1.07325 0.00003 0.00900 0.00132 0.01031 -1.06294 D57 -1.12019 -0.00004 0.02416 -0.00115 0.02303 -1.09716 D58 0.97670 -0.00004 0.02475 -0.00115 0.02361 1.00031 D59 3.07147 -0.00004 0.02284 -0.00096 0.02189 3.09337 D60 3.08965 0.00002 0.01189 0.00026 0.01215 3.10180 D61 -1.09666 0.00002 0.01248 0.00026 0.01273 -1.08392 D62 0.99812 0.00002 0.01057 0.00045 0.01101 1.00914 D63 2.24762 0.00003 -0.08761 0.00044 -0.08716 2.16046 D64 -0.88878 -0.00000 -0.05563 -0.00667 -0.06229 -0.95107 D65 -1.88972 0.00011 -0.09428 0.00220 -0.09211 -1.98184 D66 1.25706 0.00008 -0.06230 -0.00490 -0.06725 1.18982 D67 0.19363 0.00006 -0.08387 0.00098 -0.08286 0.11078 D68 -2.94276 0.00003 -0.05188 -0.00613 -0.05799 -3.00076 D69 -0.00658 -0.00005 0.00315 -0.00027 0.00285 -0.00373 D70 -3.14061 -0.00002 -0.00434 0.00060 -0.00377 3.13881 D71 3.11449 -0.00000 -0.00400 0.00011 -0.00389 3.11059 D72 -0.01954 0.00003 -0.01149 0.00098 -0.01051 -0.03005 D73 3.01103 0.00002 0.00066 0.00312 0.00380 3.01482 D74 -0.13058 -0.00000 0.00687 0.00225 0.00913 -0.12145 D75 -0.13851 -0.00001 0.00855 0.00221 0.01075 -0.12776 D76 3.00307 -0.00003 0.01476 0.00134 0.01608 3.01915 D77 3.13717 -0.00002 0.00699 -0.00058 0.00641 -3.13961 D78 -0.01536 -0.00002 0.00725 -0.00047 0.00679 -0.00857 D79 -0.00441 0.00000 0.00087 0.00028 0.00115 -0.00326 D80 3.12625 0.00000 0.00114 0.00040 0.00153 3.12777 D81 -3.13890 0.00003 -0.00826 0.00088 -0.00738 3.13691 D82 -0.00299 0.00001 -0.00563 0.00038 -0.00525 -0.00824 D83 0.00268 0.00001 -0.00221 0.00003 -0.00218 0.00050 D84 3.13859 -0.00001 0.00042 -0.00047 -0.00006 3.13853 D85 0.00304 -0.00001 0.00135 -0.00043 0.00092 0.00395 D86 3.13929 0.00000 0.00005 0.00003 0.00009 3.13937 D87 -3.12775 -0.00001 0.00109 -0.00055 0.00054 -3.12721 D88 0.00850 -0.00000 -0.00021 -0.00008 -0.00029 0.00821 D89 3.14052 0.00001 -0.00219 0.00023 -0.00196 3.13856 D90 0.00012 0.00001 -0.00227 0.00028 -0.00199 -0.00188 D91 0.00424 -0.00000 -0.00090 -0.00024 -0.00113 0.00310 D92 -3.13616 -0.00000 -0.00098 -0.00019 -0.00116 -3.13733 D93 3.14097 -0.00000 0.00088 0.00007 0.00095 -3.14127 D94 0.00104 0.00000 -0.00001 0.00027 0.00026 0.00130 D95 -0.00182 -0.00000 0.00096 0.00002 0.00098 -0.00084 D96 3.14144 0.00000 0.00007 0.00022 0.00029 -3.14145 D97 0.00039 -0.00001 0.00130 -0.00018 0.00112 0.00151 D98 -3.13548 0.00001 -0.00134 0.00033 -0.00101 -3.13649 D99 3.14030 -0.00001 0.00220 -0.00038 0.00182 -3.14106 D100 0.00444 0.00000 -0.00044 0.00013 -0.00032 0.00412 D101 -3.11931 0.00002 -0.01949 -0.00018 -0.01969 -3.13899 D102 0.01842 0.00000 -0.01331 0.00003 -0.01328 0.00513 D103 -0.00385 0.00002 -0.00443 -0.00163 -0.00607 -0.00992 D104 3.13387 0.00000 0.00175 -0.00142 0.00034 3.13421 D105 0.00036 -0.00002 0.03051 0.00235 0.03283 0.03319 D106 3.11871 -0.00001 0.01896 0.00087 0.01982 3.13853 D107 -3.11460 -0.00001 0.01509 0.00386 0.01894 -3.09566 D108 0.00375 -0.00000 0.00354 0.00238 0.00592 0.00968 D109 -3.14119 -0.00001 0.00215 0.00038 0.00253 -3.13866 D110 0.00093 -0.00001 0.00069 -0.00002 0.00067 0.00160 D111 0.00430 0.00001 -0.00408 0.00017 -0.00391 0.00039 D112 -3.13677 0.00000 -0.00554 -0.00024 -0.00578 3.14064 D113 -3.13873 -0.00001 0.00270 0.00065 0.00336 -3.13537 D114 -0.00084 0.00000 -0.00129 0.00001 -0.00128 -0.00212 D115 0.00233 -0.00000 0.00417 0.00105 0.00522 0.00756 D116 3.14023 0.00001 0.00018 0.00041 0.00059 3.14081 D117 -0.00248 0.00001 -0.00504 -0.00036 -0.00540 -0.00789 D118 3.13479 0.00001 -0.00742 -0.00128 -0.00872 3.12608 D119 -3.14033 0.00000 -0.00100 0.00029 -0.00070 -3.14103 D120 -0.00305 -0.00000 -0.00338 -0.00063 -0.00402 -0.00707 D121 3.11809 -0.00000 -0.01020 -0.00285 -0.01308 3.10501 D122 -0.00057 -0.00001 0.00125 -0.00139 -0.00015 -0.00072 D123 -0.01928 0.00001 -0.00787 -0.00195 -0.00983 -0.02911 D124 -3.13794 -0.00000 0.00358 -0.00049 0.00309 -3.13485 Item Value Threshold Converged? Maximum Force 0.000276 0.000002 NO RMS Force 0.000068 0.000001 NO Maximum Displacement 1.431769 0.000006 NO RMS Displacement 0.208807 0.000004 NO Predicted change in Energy=-2.950858D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.808189 8.284524 6.776850 2 9 0 -1.714408 10.973735 3.019686 3 9 0 2.432007 9.281251 -0.045168 4 8 0 1.221750 8.307825 4.490641 5 7 0 1.033016 11.338195 4.920201 6 7 0 2.367441 11.163111 5.099578 7 7 0 1.941884 13.154969 4.079920 8 7 0 -0.469995 7.255158 6.522082 9 7 0 3.461105 3.797554 12.069517 10 6 0 2.857034 12.280855 4.579027 11 6 0 0.804739 12.520563 4.310101 12 6 0 0.074490 10.307004 5.243643 13 6 0 0.098732 9.121278 4.242935 14 6 0 -1.220001 8.287229 4.407539 15 6 0 -1.200880 7.054198 3.507749 16 6 0 -1.388704 7.893946 5.844953 17 6 0 -2.091936 7.542308 8.144397 18 6 0 -0.846425 7.049154 7.832227 19 6 0 2.726524 4.352797 11.348628 20 6 0 0.063967 6.354359 8.744529 21 6 0 -0.214121 6.257175 10.117728 22 6 0 0.651759 5.601172 10.974368 23 6 0 1.830490 5.025588 10.471069 24 6 0 2.121151 5.117872 9.101165 25 6 0 1.244840 5.774342 8.253391 26 6 0 0.226487 9.624013 2.815156 27 6 0 1.292598 9.219602 2.009738 28 6 0 1.395066 9.691015 0.709568 29 6 0 0.469304 10.565993 0.159557 30 6 0 -0.591244 10.985391 0.954333 31 6 0 -0.689366 10.511028 2.252058 32 1 0 3.920964 12.473089 4.569790 33 1 0 -0.195129 12.865424 4.084863 34 1 0 1.054019 7.851971 5.333618 35 1 0 -2.059744 8.928797 4.122964 36 1 0 -2.627039 7.489900 9.081518 37 1 0 -1.113493 6.707922 10.524679 38 1 0 0.428189 5.533847 12.033498 39 1 0 3.031145 4.673416 8.712315 40 1 0 1.465060 5.842770 7.193681 41 1 0 2.034556 8.536681 2.403885 42 1 0 0.584418 10.912762 -0.860944 43 1 0 -1.337256 11.679057 0.584179 44 1 0 -0.909090 10.779538 5.260498 45 1 0 0.291234 9.929237 6.245744 46 1 0 -0.345422 6.419316 3.748784 47 1 0 -2.113926 6.469298 3.636417 48 1 0 -1.126962 7.346777 2.457303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.748104 0.000000 3 F 8.659853 5.426840 0.000000 4 O 4.633325 4.229871 4.794356 0.000000 5 N 5.246609 3.360525 5.553655 3.066477 0.000000 6 N 6.155213 4.585118 5.478501 3.136251 1.357763 7 N 7.318324 4.387523 5.679988 4.917529 2.198359 8 N 2.567421 5.257675 7.460257 2.845498 4.636405 9 N 9.351431 12.656340 13.337749 9.099264 10.670971 10 C 7.272952 5.003818 5.528241 4.297317 2.081357 11 C 6.089509 3.225516 5.666526 4.237175 1.349935 12 C 3.840702 2.930985 5.880610 2.424857 1.444556 13 C 3.946019 2.866254 4.884424 1.408628 2.499259 14 C 2.852364 3.063966 5.843958 2.443252 3.827180 15 C 3.845018 3.983050 5.548050 2.899447 5.033681 16 C 1.742389 4.192054 7.156534 2.969836 4.310771 17 C 1.712918 6.178987 9.516247 4.991639 5.879586 18 C 2.547249 6.270269 8.819508 4.126475 5.514351 19 C 8.184905 11.529526 12.417527 8.058447 9.643051 20 C 3.980776 7.568030 9.562065 4.822038 6.356348 21 C 4.690501 8.653265 10.928471 6.158814 7.374714 22 C 6.065540 9.886362 11.753401 7.049083 8.349355 23 C 6.766480 10.172013 11.360622 6.849026 8.443762 24 C 6.303056 9.272920 10.054142 5.678174 7.573436 25 C 4.990814 7.948743 9.087016 4.536227 6.489337 26 C 5.167059 2.372900 3.628121 2.351627 2.831982 27 C 6.357372 3.624785 2.350466 2.644095 3.609240 28 C 7.513819 4.080545 1.346396 4.029859 4.535825 29 C 7.728883 3.621490 2.354715 4.942043 4.855697 30 C 6.790525 2.351025 3.611529 4.791845 4.300093 31 C 5.469961 1.361639 4.066026 3.676645 3.281736 32 H 8.227800 6.033930 5.805400 4.964015 3.122662 33 H 5.921108 2.649774 6.066737 4.789980 2.130389 34 H 4.145681 4.771151 5.733500 0.972906 3.510714 35 H 2.831672 2.349096 6.137865 3.359910 4.000744 36 H 2.444533 7.050944 10.587695 6.046348 6.746995 37 H 4.404984 8.653506 11.441777 6.665032 7.580046 38 H 6.758160 10.743925 12.804394 8.075852 9.200830 39 H 7.133298 9.727298 9.913860 5.857079 7.924136 40 H 4.939288 7.338804 8.072117 3.666350 5.962807 41 H 6.529823 4.513665 2.590408 2.251129 3.896589 42 H 8.760897 4.510832 2.596326 5.985929 5.814109 43 H 7.213576 2.563478 4.511418 5.759702 4.953328 44 H 3.482958 2.389035 6.446540 3.352987 2.049311 45 H 3.548743 3.939673 6.676704 2.564220 2.071827 46 H 4.325899 4.811282 5.504440 2.563757 5.240962 47 H 3.693151 4.563981 6.490505 3.903410 5.937803 48 H 4.729099 3.717013 4.761388 3.251849 5.163602 6 7 8 9 10 6 N 0.000000 7 N 2.277784 0.000000 8 N 5.034546 6.825620 0.000000 9 N 10.199391 12.397698 7.627753 0.000000 10 C 1.326660 1.360398 6.332631 11.333082 0.000000 11 C 2.215398 1.322329 5.851691 11.973124 2.083674 12 C 2.451795 3.598933 3.353302 10.021709 3.475680 13 C 3.170167 4.437843 3.000060 10.045047 4.207626 14 C 4.649662 5.813755 2.469609 10.038718 5.709700 15 C 5.670097 6.886491 3.108179 10.278312 6.703152 16 C 5.035042 6.471980 1.307891 8.890797 6.234888 17 C 6.501322 8.018332 2.311937 7.763119 7.723859 18 C 5.892448 7.689958 1.378629 6.861657 7.188157 19 C 9.249862 11.442378 6.475877 1.169438 10.425863 20 C 6.458774 8.457745 2.456792 5.397531 7.763761 21 C 7.477600 9.417168 3.740336 4.833891 8.740361 22 C 8.269939 10.308137 4.880252 3.513519 9.506934 23 C 8.173764 10.341472 5.085048 2.592684 9.402598 24 C 7.253846 9.478396 4.234821 3.514232 8.502917 25 C 6.343943 8.507491 2.851475 4.835528 7.644268 26 C 3.488709 4.124302 4.453971 11.404103 4.133985 27 C 3.805210 4.493812 5.227525 11.631860 4.291850 28 C 4.731254 4.863874 6.572455 12.963404 4.880301 29 C 5.325719 4.923468 7.233646 14.021761 5.307892 30 C 5.095925 4.570897 6.702922 13.843188 5.167906 31 C 4.228197 4.153911 5.374189 12.596811 4.596088 32 H 2.100036 2.149812 7.093572 11.477033 1.081197 33 H 3.239487 2.156545 6.122962 12.623352 3.146683 34 H 3.569804 5.521038 2.022684 8.222207 4.841000 35 H 5.054296 5.820259 3.329284 10.952494 5.968165 36 H 7.368389 8.830858 3.355392 7.721856 8.561585 37 H 7.835645 9.614295 4.090763 5.637705 9.064957 38 H 9.139396 11.119001 5.843403 3.494938 10.343624 39 H 7.457112 9.725344 4.870370 3.496112 8.659533 40 H 5.788401 7.961854 2.488036 5.651626 7.086815 41 H 3.778321 4.913885 4.987446 10.859043 4.407556 42 H 6.226529 5.593062 8.306559 15.036566 6.052251 43 H 5.863430 5.015106 7.455314 14.732798 5.823491 44 H 3.302829 3.894161 3.769038 10.686882 4.111210 45 H 2.673346 4.221467 2.794017 9.031166 3.858935 46 H 5.629198 7.121127 2.899195 9.518292 6.730726 47 H 6.652471 7.832272 3.412791 10.456403 7.705397 48 H 5.810066 6.766520 4.118546 11.226843 6.687231 11 12 13 14 15 11 C 0.000000 12 C 2.510897 0.000000 13 C 3.472477 1.551757 0.000000 14 C 4.693632 2.540526 1.569009 0.000000 15 C 5.877706 3.901364 2.549963 1.526549 0.000000 16 C 5.345329 2.885370 2.507044 1.499764 2.490577 17 C 6.919218 4.555362 4.744848 3.908873 4.746655 18 C 6.713272 4.261741 4.250886 3.660721 4.338982 19 C 10.952010 8.930661 8.951791 8.901322 9.176135 20 C 7.631184 5.280125 5.284070 4.918744 5.432630 21 C 8.602129 6.343589 6.543252 6.143222 6.730583 22 C 9.608009 7.437695 7.616376 7.337687 7.829046 23 C 9.756246 7.635632 7.652667 7.530617 7.860806 24 C 8.915553 6.782064 6.612098 6.575581 6.787603 25 C 7.826540 5.565369 5.347832 5.213504 5.490054 26 C 3.310474 2.527276 1.519084 2.532785 3.020101 27 C 4.052904 3.622757 2.534197 3.596099 3.626355 28 C 4.617215 4.762478 3.806542 4.741748 4.639133 29 C 4.599987 5.105965 4.347241 5.108020 5.131531 30 C 3.945466 4.393357 3.842641 4.427194 4.727142 31 C 3.241315 3.094298 2.552664 3.142126 3.713231 32 H 3.127388 4.465575 5.094206 6.631537 7.531640 33 H 1.081386 2.821520 3.758985 4.702590 5.925786 34 H 4.785967 2.644761 1.926993 2.493641 3.009121 35 H 4.597942 2.776749 2.170360 1.094422 2.151804 36 H 7.736349 5.473904 5.788187 4.945864 5.769806 37 H 8.722808 6.500310 6.837695 6.318620 7.026012 38 H 10.421461 8.307242 8.583186 8.273627 8.812135 39 H 9.268985 7.246434 6.953983 7.047198 7.117982 40 H 7.303696 5.066134 4.617615 4.576846 4.707535 41 H 4.584477 3.878160 2.733363 3.830013 3.726167 42 H 5.419712 6.155725 5.430920 6.156806 6.096006 43 H 4.379358 5.058276 4.689434 5.112370 5.473133 44 H 2.621380 1.091330 2.191110 2.652509 4.127399 45 H 3.274961 1.092654 2.168202 2.891197 4.241329 46 H 6.234033 4.186293 2.782455 2.165166 1.092237 47 H 6.752056 4.701098 3.506667 2.167626 1.091932 48 H 5.825152 4.239118 2.799939 2.167147 1.092934 16 17 18 19 20 16 C 0.000000 17 C 2.430150 0.000000 18 C 2.226432 1.375482 0.000000 19 C 7.730801 6.607393 5.692221 0.000000 20 C 3.590003 2.533634 1.464188 4.228096 0.000000 21 C 4.723904 3.011942 2.500111 3.713376 1.404440 22 C 5.977559 4.393701 3.770181 2.450135 2.425897 23 C 6.323894 5.208907 4.268979 1.423248 2.804849 24 C 5.534311 4.954130 3.761192 2.450082 2.426540 25 C 4.150765 3.777785 2.485138 3.714387 1.404314 26 C 3.844690 6.173280 5.740386 10.337120 6.773072 27 C 4.863704 7.204334 6.571730 10.628114 7.421358 28 C 6.111547 8.488392 7.920604 11.977435 8.801460 29 C 6.551012 8.914050 8.542199 12.995929 9.570993 30 C 5.840474 8.111962 7.928714 12.768722 9.086414 31 C 4.499676 6.745381 6.568677 11.503899 7.745811 32 H 7.126512 8.558352 7.924050 10.645115 8.351271 33 H 5.407229 6.957963 6.949526 11.565602 8.010841 34 H 2.496022 4.230060 3.240254 7.156943 3.854525 35 H 2.118126 4.253858 4.331724 9.800937 5.700591 36 H 3.488851 1.080406 2.219363 6.606197 2.940158 37 H 4.835517 2.705419 2.727098 4.579437 2.163412 38 H 6.867988 5.050748 4.644511 2.673250 3.409284 39 H 6.174840 5.899071 4.631871 2.673151 3.410389 40 H 3.764354 4.055183 2.684411 4.590740 2.151723 41 H 4.896199 7.139341 6.322949 9.899098 6.989243 42 H 7.614165 9.980932 9.620083 14.024814 10.644953 43 H 6.481161 8.650961 8.614587 13.640446 9.844143 44 H 2.982994 4.493958 4.531388 9.570058 5.715550 45 H 2.669313 3.870635 3.479378 7.941458 4.367531 46 H 2.767110 4.861361 4.161995 8.453697 5.012912 47 H 2.726390 4.633974 4.421268 9.348141 5.554209 48 H 3.441522 5.771693 5.390462 10.142432 6.475524 21 22 23 24 25 21 C 0.000000 22 C 1.383445 0.000000 23 C 2.412900 1.404996 0.000000 24 C 2.790144 2.429317 1.403437 0.000000 25 C 2.416080 2.790242 2.412822 1.384773 0.000000 26 C 8.053402 9.106967 9.073662 7.962975 6.740283 27 C 8.762743 9.688566 9.459027 8.234017 7.131291 28 C 10.143678 11.074540 10.827867 9.584349 8.501304 29 C 10.871897 11.901382 11.784575 10.600141 9.437772 30 C 10.318239 11.442726 11.487049 10.399796 9.154370 31 C 8.954880 10.098713 10.197640 9.159444 7.886276 32 H 9.301404 9.946334 9.729360 8.824507 8.099616 33 H 8.947892 10.047480 10.312603 9.515934 8.350663 34 H 5.199929 6.086541 5.914791 4.775823 3.588598 35 H 6.817703 8.084991 8.406390 7.535617 6.158839 36 H 2.900951 4.230921 5.279512 5.307750 4.315134 37 H 1.085197 2.131486 3.391188 3.875251 3.404710 38 H 2.146146 1.084561 2.160083 3.411412 3.874786 39 H 3.874948 3.411611 2.158428 1.084820 2.147914 40 H 3.397267 3.874716 3.397439 2.143462 1.084511 41 H 8.352010 9.164198 8.800504 7.519928 6.516970 42 H 11.951710 12.972746 12.830667 11.626948 10.483827 43 H 11.024826 12.200529 12.331012 11.293750 10.017470 44 H 6.672887 7.867658 8.231846 7.482483 6.216817 45 H 5.360194 6.420437 6.653455 5.886533 4.712024 46 H 6.372360 7.339809 7.201818 6.035373 4.820416 47 H 6.757340 7.889752 8.022168 7.044552 5.751585 48 H 7.791188 8.874198 8.851829 7.723934 6.456983 26 27 28 29 30 26 C 0.000000 27 C 1.396009 0.000000 28 C 2.409060 1.386785 0.000000 29 C 2.828161 2.431821 1.387492 0.000000 30 C 2.446364 2.789400 2.383431 1.390081 0.000000 31 C 1.393794 2.377958 2.719660 2.392509 1.385185 32 H 4.984490 4.903810 5.387153 5.916176 5.970326 33 H 3.506659 4.451011 4.898797 4.597487 3.673098 34 H 3.188666 3.602154 4.988009 5.871858 5.630573 35 H 2.724067 3.973474 4.916092 4.978463 4.052937 36 H 7.208630 8.268343 9.545249 9.932325 9.078219 37 H 8.350800 9.197936 10.560687 11.172543 10.495761 38 H 10.087020 10.714839 12.101582 12.896305 12.389773 39 H 8.194572 8.283411 9.586293 10.697438 10.637153 40 H 5.916362 6.189184 7.540398 8.531077 8.342925 41 H 2.149546 1.082697 2.147590 3.406630 3.871977 42 H 3.911867 3.407217 2.148563 1.083938 2.163951 43 H 3.412588 3.872631 3.381363 2.163994 1.083845 44 H 2.933337 4.224721 5.215839 5.288210 4.322783 45 H 3.444748 4.410222 5.650172 6.121996 5.467473 46 H 3.386565 3.680896 4.792718 5.544480 5.358958 47 H 4.013007 4.670617 5.590968 5.961924 5.468750 48 H 2.673141 3.092258 3.861431 4.265097 3.973087 31 32 33 34 35 31 C 0.000000 32 H 5.520571 0.000000 33 H 3.024339 4.163088 0.000000 34 H 4.427865 5.491588 5.315493 0.000000 35 H 2.807434 6.966386 4.356062 3.510094 0.000000 36 H 7.715136 9.384253 7.731559 5.265743 5.194180 37 H 9.114809 9.697608 8.957089 5.740564 6.841756 38 H 11.031674 10.773091 10.831498 7.117146 8.960583 39 H 9.468624 8.876215 9.946414 5.042602 8.067687 40 H 7.131186 7.541711 7.857394 2.768696 5.601527 41 H 3.367618 4.872883 5.151233 3.164430 4.457834 42 H 3.387432 6.562015 5.374159 6.925429 5.980556 43 H 2.136791 6.645635 3.868684 6.551485 4.539705 44 H 3.028380 5.164747 2.498555 3.525591 2.458298 45 H 4.153262 4.738665 3.677927 2.393502 3.321772 46 H 4.370423 7.451462 6.456613 2.553945 3.062092 47 H 4.503488 8.563678 6.692780 3.850734 2.507748 48 H 3.200953 7.498215 5.828613 3.644871 2.479374 36 37 38 39 40 36 H 0.000000 37 H 2.232716 0.000000 38 H 4.677045 2.455967 0.000000 39 H 6.331188 4.960030 4.306504 0.000000 40 H 4.798149 4.300345 4.959270 2.475129 0.000000 41 H 8.210786 8.899543 10.214053 7.464201 5.524820 42 H 10.994635 12.255447 13.972250 11.686026 9.558103 43 H 9.561242 11.116465 13.113631 11.585704 9.252067 44 H 5.326656 6.658185 8.670590 8.045198 5.809084 45 H 4.744291 5.537094 7.268859 6.419871 4.356107 46 H 5.898303 6.825392 8.367737 6.251881 3.934154 47 H 5.563636 6.964622 8.823174 7.447261 5.084860 48 H 6.793448 8.092642 9.869586 7.972571 5.604810 41 42 43 44 45 41 H 0.000000 42 H 4.290428 0.000000 43 H 4.955297 2.523572 0.000000 44 H 4.675007 6.302409 4.781257 0.000000 45 H 4.442777 7.180410 6.145500 1.770451 0.000000 46 H 3.457786 6.504249 6.217985 4.649143 4.354273 47 H 4.796156 6.873986 6.087771 4.761033 4.956265 48 H 3.378450 5.162929 4.724560 4.437253 4.799236 46 47 48 46 H 0.000000 47 H 1.772774 0.000000 48 H 1.771697 1.770417 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): 0.2451550 0.0686486 0.0649044 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.5580700123 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.69D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-12668.chk" B after Tr= -0.054235 0.012853 -0.002345 Rot= 0.999997 0.000260 0.000616 0.002180 Ang= 0.26 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= 39161307. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 962. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1995 1020. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 962. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2729 376. Error on total polarization charges = 0.00862 SCF Done: E(RM06L) = -1795.28553601 A.U. after 14 cycles NFock= 14 Conv=0.71D-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 0.000018950 0.000127388 0.000003935 2 9 -0.000564062 -0.000910131 0.000302522 3 9 0.000506864 -0.000151836 -0.000367017 4 8 0.000910575 0.000065526 -0.000089790 5 7 -0.000285024 0.001585103 0.001202089 6 7 0.000239699 -0.000643907 -0.000133369 7 7 0.000795495 -0.000264263 0.000315492 8 7 -0.000256643 0.000818287 0.000117463 9 7 -0.000394713 0.000414865 -0.000404822 10 6 -0.000867746 0.000639784 -0.000356389 11 6 0.000125278 -0.000609286 0.000540222 12 6 0.000170642 -0.000514949 -0.000686684 13 6 -0.000995655 -0.000081384 -0.000608539 14 6 0.001267885 0.000403575 0.000089789 15 6 -0.000449921 -0.000118417 0.000279649 16 6 0.000346641 -0.000836623 -0.000190123 17 6 -0.000228348 -0.000458418 -0.000420134 18 6 0.000326277 -0.000130099 0.000378308 19 6 0.000751972 -0.000808579 0.000769199 20 6 0.000301868 0.000012202 -0.000053651 21 6 0.000243478 -0.000187650 -0.000487720 22 6 0.000333492 0.000016382 -0.000621296 23 6 -0.000279423 0.000189338 -0.000050456 24 6 -0.000448223 0.000171312 0.000337606 25 6 -0.000574435 0.000308734 0.000203471 26 6 0.000577134 -0.000735877 -0.000531689 27 6 -0.000225337 -0.000685182 -0.000216096 28 6 -0.001248590 0.000524724 0.000530344 29 6 0.000944532 -0.000404569 -0.000508349 30 6 -0.000198364 -0.000042213 0.000528749 31 6 -0.000049511 0.001552411 0.000363435 32 1 0.000129782 0.000055002 -0.000042515 33 1 0.000149247 0.000255233 -0.001027017 34 1 -0.000296699 -0.000351311 0.000281321 35 1 0.000097667 0.000517708 0.000099721 36 1 0.000014402 0.000037893 0.000055829 37 1 -0.000181282 0.000123389 0.000095581 38 1 0.000099973 -0.000071338 0.000094277 39 1 -0.000011674 -0.000042084 0.000060914 40 1 -0.000006240 -0.000030257 -0.000031446 41 1 -0.000039528 0.000158436 0.000013285 42 1 -0.000067748 -0.000005287 0.000090226 43 1 -0.000060098 0.000041698 -0.000031776 44 1 -0.000594405 0.000288854 -0.000165693 45 1 0.000094505 0.000002499 0.000315186 46 1 -0.000005692 0.000051209 0.000003223 47 1 -0.000153988 -0.000225549 -0.000017072 48 1 0.000036991 -0.000052344 -0.000030189 ------------------------------------------------------------------- Cartesian Forces: Max 0.001585103 RMS 0.000464262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002165655 RMS 0.000359789 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 12 13 DE= 2.90D-04 DEPred=-2.95D-05 R=-9.81D+00 Trust test=-9.81D+00 RLast= 7.84D-01 DXMaxT set to 2.12D-01 ITU= -1 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00176 0.00354 0.00449 0.00563 0.00796 Eigenvalues --- 0.00921 0.01199 0.01306 0.01512 0.01592 Eigenvalues --- 0.01692 0.01781 0.01819 0.01929 0.02041 Eigenvalues --- 0.02050 0.02124 0.02133 0.02152 0.02169 Eigenvalues --- 0.02174 0.02190 0.02198 0.02209 0.02216 Eigenvalues --- 0.02224 0.02230 0.02237 0.02252 0.02256 Eigenvalues --- 0.02258 0.02309 0.02415 0.02480 0.02539 Eigenvalues --- 0.02612 0.03087 0.04305 0.04566 0.05082 Eigenvalues --- 0.05420 0.05585 0.05603 0.05625 0.05937 Eigenvalues --- 0.07180 0.07550 0.07842 0.09605 0.12656 Eigenvalues --- 0.15640 0.15892 0.15996 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16025 0.16038 0.16120 0.16192 0.17713 Eigenvalues --- 0.18412 0.18946 0.20226 0.22019 0.22037 Eigenvalues --- 0.22400 0.22852 0.23395 0.23513 0.23716 Eigenvalues --- 0.24117 0.24524 0.24827 0.24919 0.24992 Eigenvalues --- 0.25001 0.25065 0.25131 0.25921 0.26831 Eigenvalues --- 0.27802 0.28875 0.29508 0.29772 0.30010 Eigenvalues --- 0.30951 0.33466 0.34191 0.34388 0.34474 Eigenvalues --- 0.34526 0.34562 0.34742 0.35227 0.35271 Eigenvalues --- 0.35393 0.35439 0.35471 0.35520 0.35596 Eigenvalues --- 0.35694 0.35757 0.35939 0.36374 0.37027 Eigenvalues --- 0.37536 0.38523 0.41437 0.41922 0.42286 Eigenvalues --- 0.43074 0.43629 0.44276 0.45177 0.46350 Eigenvalues --- 0.46606 0.46708 0.46850 0.47024 0.47256 Eigenvalues --- 0.47767 0.48200 0.49070 0.49582 0.51354 Eigenvalues --- 0.52184 0.53295 0.53828 0.55555 0.58526 Eigenvalues --- 0.63083 0.64946 1.22542 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-8.61781044D-04. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.39281 0.60719 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.15951005 RMS(Int)= 0.01037025 Iteration 2 RMS(Cart)= 0.02009273 RMS(Int)= 0.00013447 Iteration 3 RMS(Cart)= 0.00032111 RMS(Int)= 0.00000507 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29264 -0.00001 0.00061 0.00029 0.00090 3.29353 R2 3.23695 -0.00010 -0.00012 -0.00024 -0.00036 3.23659 R3 2.57313 0.00029 -0.00138 -0.00048 -0.00187 2.57126 R4 2.54432 0.00064 0.00035 0.00068 0.00102 2.54534 R5 2.66192 0.00069 0.00022 0.00064 0.00086 2.66278 R6 1.83853 0.00046 0.00083 0.00053 0.00136 1.83989 R7 2.56580 0.00024 0.00098 0.00045 0.00142 2.56722 R8 2.55101 0.00012 -0.00018 -0.00018 -0.00036 2.55065 R9 2.72981 0.00081 0.00127 0.00106 0.00234 2.73215 R10 2.50702 0.00011 -0.00040 -0.00012 -0.00051 2.50651 R11 2.57078 -0.00095 -0.00098 -0.00058 -0.00157 2.56921 R12 2.49884 0.00024 0.00035 0.00032 0.00068 2.49952 R13 2.47156 -0.00030 -0.00083 -0.00039 -0.00122 2.47033 R14 2.60523 0.00010 0.00027 0.00017 0.00044 2.60567 R15 2.20992 -0.00069 -0.00032 -0.00016 -0.00048 2.20944 R16 2.04317 0.00014 0.00019 0.00011 0.00030 2.04347 R17 2.04352 0.00015 0.00062 0.00025 0.00087 2.04440 R18 2.93240 0.00058 -0.00165 -0.00012 -0.00177 2.93063 R19 2.06232 0.00066 0.00093 0.00048 0.00140 2.06372 R20 2.06482 0.00031 -0.00012 0.00004 -0.00008 2.06474 R21 2.96500 -0.00078 -0.00513 -0.00225 -0.00738 2.95761 R22 2.87065 -0.00042 0.00079 0.00001 0.00081 2.87146 R23 2.88476 0.00013 0.00172 0.00057 0.00229 2.88705 R24 2.83414 -0.00006 0.00027 -0.00001 0.00026 2.83440 R25 2.06816 0.00020 -0.00014 0.00001 -0.00013 2.06803 R26 2.06403 -0.00004 0.00028 0.00007 0.00034 2.06437 R27 2.06345 0.00025 0.00030 0.00024 0.00055 2.06400 R28 2.06535 0.00002 0.00010 0.00004 0.00015 2.06549 R29 2.59928 -0.00005 -0.00021 -0.00005 -0.00025 2.59903 R30 2.04167 0.00004 0.00005 0.00003 0.00008 2.04175 R31 2.76692 -0.00021 -0.00044 -0.00025 -0.00070 2.76622 R32 2.68955 0.00063 0.00073 0.00044 0.00117 2.69072 R33 2.65401 -0.00037 -0.00029 -0.00019 -0.00048 2.65353 R34 2.65377 -0.00071 -0.00077 -0.00052 -0.00129 2.65248 R35 2.61433 0.00010 -0.00004 0.00006 0.00002 2.61435 R36 2.05073 0.00024 0.00034 0.00018 0.00053 2.05125 R37 2.65506 -0.00050 -0.00049 -0.00038 -0.00086 2.65420 R38 2.04952 0.00008 0.00017 0.00006 0.00022 2.04975 R39 2.65211 -0.00032 -0.00036 -0.00019 -0.00055 2.65156 R40 2.61684 0.00011 0.00011 0.00010 0.00021 2.61705 R41 2.05001 -0.00001 0.00005 -0.00003 0.00001 2.05002 R42 2.04943 0.00003 0.00002 0.00003 0.00004 2.04947 R43 2.63807 -0.00033 -0.00017 -0.00014 -0.00032 2.63776 R44 2.63389 0.00015 0.00175 0.00074 0.00249 2.63638 R45 2.62064 -0.00003 -0.00010 -0.00013 -0.00023 2.62041 R46 2.04600 -0.00012 -0.00016 -0.00010 -0.00025 2.04575 R47 2.62198 -0.00030 -0.00064 -0.00040 -0.00104 2.62094 R48 2.62687 0.00066 0.00065 0.00044 0.00109 2.62796 R49 2.04835 -0.00009 -0.00017 -0.00011 -0.00028 2.04806 R50 2.61762 -0.00022 0.00015 0.00001 0.00016 2.61778 R51 2.04817 0.00008 0.00014 0.00007 0.00022 2.04839 A1 1.56001 -0.00001 -0.00013 -0.00010 -0.00024 1.55977 A2 1.86032 -0.00022 -0.00069 -0.00083 -0.00151 1.85881 A3 1.91649 -0.00026 -0.00102 -0.00035 -0.00137 1.91512 A4 2.12999 -0.00110 -0.00800 -0.00339 -0.01137 2.11862 A5 2.23220 0.00133 0.00978 0.00356 0.01335 2.24554 A6 1.77442 -0.00000 0.00080 0.00003 0.00082 1.77524 A7 1.77866 0.00014 0.00052 -0.00012 0.00040 1.77906 A8 1.95324 0.00016 0.00067 0.00023 0.00090 1.95415 A9 2.02312 0.00018 -0.00046 0.00024 -0.00022 2.02290 A10 2.11332 -0.00004 0.00034 0.00003 0.00037 2.11369 A11 2.14669 -0.00013 0.00013 -0.00025 -0.00012 2.14657 A12 1.93207 -0.00006 0.00015 0.00019 0.00034 1.93241 A13 2.12917 0.00072 0.00468 0.00220 0.00688 2.13605 A14 2.22166 -0.00065 -0.00474 -0.00232 -0.00706 2.21460 A15 1.97219 0.00077 -0.00486 -0.00078 -0.00564 1.96655 A16 1.86753 0.00019 0.01177 0.00389 0.01566 1.88319 A17 1.89708 -0.00074 -0.01278 -0.00485 -0.01763 1.87945 A18 1.93360 -0.00061 -0.00066 -0.00049 -0.00116 1.93244 A19 1.90092 0.00022 0.00522 0.00188 0.00709 1.90801 A20 1.89053 0.00013 0.00122 0.00030 0.00152 1.89205 A21 1.91805 0.00017 -0.00153 -0.00007 -0.00159 1.91645 A22 1.92266 -0.00004 0.00263 0.00090 0.00353 1.92620 A23 1.86434 0.00052 0.00025 0.00117 0.00142 1.86576 A24 1.90223 0.00004 0.00292 0.00030 0.00322 1.90545 A25 1.93324 -0.00035 -0.00736 -0.00258 -0.00993 1.92330 A26 1.92326 -0.00033 0.00298 0.00028 0.00325 1.92651 A27 1.93585 0.00045 0.00082 0.00111 0.00193 1.93779 A28 1.91186 0.00069 0.00773 0.00336 0.01110 1.92295 A29 1.88179 -0.00054 -0.00025 -0.00075 -0.00100 1.88079 A30 1.93320 -0.00091 -0.00488 -0.00223 -0.00712 1.92608 A31 1.90694 0.00022 -0.00097 -0.00038 -0.00136 1.90558 A32 1.89297 0.00008 -0.00247 -0.00113 -0.00361 1.88936 A33 1.92756 -0.00010 -0.00168 -0.00043 -0.00212 1.92544 A34 1.93129 0.00016 0.00106 0.00042 0.00148 1.93276 A35 1.92958 0.00007 0.00111 0.00033 0.00144 1.93102 A36 1.89393 -0.00004 0.00005 -0.00007 -0.00002 1.89391 A37 1.89097 -0.00002 -0.00026 -0.00007 -0.00033 1.89064 A38 1.88936 -0.00007 -0.00030 -0.00018 -0.00048 1.88888 A39 1.98760 -0.00004 -0.00031 -0.00006 -0.00038 1.98722 A40 2.14774 -0.00049 -0.00420 -0.00199 -0.00621 2.14153 A41 2.14750 0.00053 0.00472 0.00222 0.00692 2.15442 A42 1.93135 0.00007 0.00037 0.00026 0.00063 1.93198 A43 2.10181 -0.00002 0.00024 0.00002 0.00027 2.10208 A44 2.24970 -0.00005 -0.00053 -0.00022 -0.00075 2.24895 A45 1.99254 -0.00018 -0.00059 -0.00031 -0.00091 1.99163 A46 2.08663 0.00017 0.00092 0.00044 0.00135 2.08798 A47 2.20402 0.00001 -0.00034 -0.00013 -0.00047 2.20355 A48 2.11640 0.00011 -0.00031 -0.00005 -0.00037 2.11604 A49 2.09546 0.00004 0.00074 0.00029 0.00102 2.09648 A50 2.07131 -0.00015 -0.00042 -0.00022 -0.00065 2.07066 A51 2.11101 0.00006 0.00020 0.00010 0.00030 2.11131 A52 2.09673 -0.00003 -0.00010 0.00000 -0.00010 2.09663 A53 2.07540 -0.00003 -0.00010 -0.00010 -0.00020 2.07520 A54 2.09155 0.00022 0.00050 0.00026 0.00076 2.09231 A55 2.10030 0.00003 0.00021 0.00009 0.00029 2.10059 A56 2.09132 -0.00025 -0.00071 -0.00034 -0.00105 2.09027 A57 2.09551 0.00023 0.00044 0.00023 0.00066 2.09617 A58 2.09734 0.00021 0.00055 0.00028 0.00083 2.09818 A59 2.09033 -0.00044 -0.00099 -0.00050 -0.00150 2.08884 A60 2.09174 0.00028 0.00071 0.00034 0.00105 2.09279 A61 2.09056 -0.00021 -0.00038 -0.00018 -0.00056 2.09000 A62 2.10089 -0.00008 -0.00033 -0.00016 -0.00049 2.10040 A63 2.11043 0.00003 0.00000 0.00003 0.00003 2.11046 A64 2.07879 -0.00001 0.00067 0.00030 0.00097 2.07976 A65 2.09396 -0.00002 -0.00068 -0.00034 -0.00101 2.09295 A66 2.10670 0.00161 -0.00100 0.00048 -0.00052 2.10619 A67 2.13539 -0.00217 0.00029 -0.00096 -0.00067 2.13472 A68 2.04102 0.00056 0.00056 0.00045 0.00102 2.04204 A69 2.09308 -0.00046 -0.00001 -0.00037 -0.00038 2.09270 A70 2.08982 0.00020 -0.00044 0.00017 -0.00027 2.08955 A71 2.10028 0.00026 0.00045 0.00020 0.00065 2.10093 A72 2.07031 -0.00013 -0.00008 -0.00027 -0.00034 2.06997 A73 2.07554 -0.00020 -0.00028 -0.00025 -0.00053 2.07501 A74 2.13734 0.00033 0.00035 0.00052 0.00087 2.13821 A75 2.06311 -0.00005 -0.00033 -0.00024 -0.00057 2.06254 A76 2.09913 0.00009 0.00049 0.00042 0.00091 2.10004 A77 2.12092 -0.00004 -0.00015 -0.00017 -0.00032 2.12060 A78 2.07873 -0.00013 0.00096 0.00027 0.00124 2.07997 A79 2.12112 0.00007 -0.00035 -0.00020 -0.00055 2.12057 A80 2.08331 0.00007 -0.00061 -0.00007 -0.00068 2.08263 A81 2.07506 -0.00058 0.00227 0.00055 0.00281 2.07787 A82 2.05456 0.00084 -0.00057 0.00024 -0.00035 2.05421 A83 2.15303 -0.00025 -0.00151 -0.00061 -0.00212 2.15090 A84 3.14126 -0.00002 -0.00042 0.00161 0.00119 3.14245 A85 3.14470 -0.00016 -0.00062 -0.00350 -0.00412 3.14058 D1 0.00456 -0.00026 -0.00220 -0.00361 -0.00581 -0.00125 D2 -3.10948 -0.00041 -0.01605 -0.01060 -0.02663 -3.13610 D3 -0.00034 0.00019 0.00213 0.00330 0.00544 0.00510 D4 -3.11732 0.00010 -0.00156 0.00073 -0.00083 -3.11815 D5 1.23073 0.00020 0.00142 0.00053 0.00195 1.23268 D6 -0.86542 0.00007 -0.00289 -0.00037 -0.00326 -0.86868 D7 -2.95423 0.00018 -0.00811 -0.00191 -0.01002 -2.96425 D8 0.00543 0.00021 0.00074 0.00262 0.00335 0.00878 D9 3.05264 0.00005 0.00983 0.00087 0.01074 3.06339 D10 -0.00789 -0.00020 -0.00055 -0.00228 -0.00282 -0.01071 D11 -3.12545 -0.00059 -0.00532 -0.00523 -0.01056 -3.13602 D12 -3.04808 0.00014 -0.00923 0.00009 -0.00911 -3.05718 D13 0.11754 -0.00025 -0.01400 -0.00286 -0.01685 0.10070 D14 -1.26359 -0.00030 -0.11690 -0.03401 -0.15091 -1.41450 D15 2.88673 -0.00015 -0.12117 -0.03560 -0.15677 2.72996 D16 0.84867 -0.00003 -0.12215 -0.03553 -0.15768 0.69099 D17 1.76541 -0.00061 -0.10682 -0.03642 -0.14323 1.62217 D18 -0.36746 -0.00046 -0.11109 -0.03801 -0.14910 -0.51656 D19 -2.40552 -0.00034 -0.11207 -0.03794 -0.15000 -2.55552 D20 -0.00148 -0.00015 -0.00073 -0.00225 -0.00297 -0.00445 D21 3.12966 -0.00004 0.00018 -0.00054 -0.00036 3.12930 D22 -0.00301 0.00004 0.00042 0.00097 0.00138 -0.00163 D23 -3.13392 -0.00008 -0.00051 -0.00078 -0.00129 -3.13521 D24 0.00637 0.00010 0.00010 0.00082 0.00092 0.00730 D25 3.12235 0.00054 0.00530 0.00405 0.00934 3.13169 D26 -0.00745 0.00025 0.00161 0.00284 0.00445 -0.00300 D27 3.10659 0.00038 0.01544 0.00975 0.02521 3.13180 D28 0.00725 -0.00011 0.00009 -0.00021 -0.00013 0.00712 D29 -3.13522 -0.00025 -0.00364 -0.00329 -0.00694 3.14102 D30 1.32530 -0.00040 -0.12922 -0.04398 -0.17321 1.15210 D31 -2.84937 -0.00032 -0.12510 -0.04273 -0.16783 -3.01720 D32 -0.73063 -0.00092 -0.12417 -0.04382 -0.16799 -0.89862 D33 -2.86246 -0.00006 -0.11792 -0.03988 -0.15780 -3.02026 D34 -0.75396 0.00002 -0.11379 -0.03862 -0.15241 -0.90637 D35 1.36479 -0.00058 -0.11287 -0.03971 -0.15258 1.21221 D36 -0.78477 -0.00012 -0.11354 -0.03863 -0.15218 -0.93695 D37 1.32373 -0.00004 -0.10942 -0.03738 -0.14679 1.17694 D38 -2.84070 -0.00065 -0.10849 -0.03847 -0.14696 -2.98766 D39 -0.96983 0.00005 -0.01879 -0.00861 -0.02740 -0.99723 D40 1.16948 -0.00032 -0.01910 -0.00840 -0.02750 1.14199 D41 -3.05702 -0.00015 -0.01792 -0.00833 -0.02625 -3.08328 D42 -3.07550 -0.00015 -0.02039 -0.00928 -0.02968 -3.10518 D43 -0.93619 -0.00052 -0.02071 -0.00906 -0.02977 -0.96596 D44 1.12049 -0.00035 -0.01953 -0.00900 -0.02853 1.09196 D45 1.08287 0.00047 -0.01504 -0.00645 -0.02150 1.06137 D46 -3.06100 0.00010 -0.01536 -0.00624 -0.02159 -3.08260 D47 -1.00432 0.00027 -0.01418 -0.00617 -0.02035 -1.02467 D48 0.03833 -0.00005 -0.02376 -0.00850 -0.03226 0.00607 D49 -3.09005 -0.00008 -0.01504 -0.00614 -0.02118 -3.11123 D50 2.12678 0.00027 -0.02956 -0.00932 -0.03888 2.08790 D51 -1.00160 0.00024 -0.02083 -0.00696 -0.02780 -1.02940 D52 -2.05009 -0.00013 -0.02876 -0.01045 -0.03920 -2.08930 D53 1.10471 -0.00016 -0.02004 -0.00809 -0.02812 1.07659 D54 1.02972 0.00026 -0.00695 -0.00049 -0.00745 1.02227 D55 3.12718 0.00024 -0.00731 -0.00059 -0.00790 3.11929 D56 -1.06294 0.00031 -0.00626 -0.00033 -0.00659 -1.06953 D57 -1.09716 -0.00031 -0.01398 -0.00399 -0.01797 -1.11513 D58 1.00031 -0.00032 -0.01434 -0.00408 -0.01842 0.98189 D59 3.09337 -0.00026 -0.01329 -0.00383 -0.01711 3.07625 D60 3.10180 0.00000 -0.00738 -0.00098 -0.00836 3.09344 D61 -1.08392 -0.00001 -0.00773 -0.00108 -0.00881 -1.09273 D62 1.00914 0.00005 -0.00669 -0.00082 -0.00750 1.00163 D63 2.16046 -0.00001 0.05292 0.02318 0.07610 2.23656 D64 -0.95107 -0.00017 0.03782 0.01560 0.05342 -0.89765 D65 -1.98184 0.00042 0.05593 0.02537 0.08129 -1.90054 D66 1.18982 0.00027 0.04083 0.01779 0.05862 1.24844 D67 0.11078 0.00020 0.05031 0.02284 0.07316 0.18393 D68 -3.00076 0.00005 0.03521 0.01527 0.05048 -2.95028 D69 -0.00373 -0.00009 -0.00173 -0.00250 -0.00423 -0.00796 D70 3.13881 0.00007 0.00229 0.00083 0.00311 -3.14127 D71 3.11059 0.00001 0.00236 0.00036 0.00272 3.11332 D72 -0.03005 0.00017 0.00638 0.00369 0.01007 -0.01999 D73 3.01482 0.00007 -0.00231 -0.00032 -0.00263 3.01220 D74 -0.12145 -0.00007 -0.00554 -0.00272 -0.00827 -0.12972 D75 -0.12776 -0.00010 -0.00653 -0.00381 -0.01034 -0.13810 D76 3.01915 -0.00023 -0.00976 -0.00621 -0.01598 3.00317 D77 -3.13961 -0.00013 -0.00389 -0.00242 -0.00631 3.13726 D78 -0.00857 -0.00012 -0.00412 -0.00232 -0.00644 -0.01501 D79 -0.00326 0.00001 -0.00070 -0.00005 -0.00075 -0.00401 D80 3.12777 0.00001 -0.00093 0.00005 -0.00088 3.12690 D81 3.13691 0.00016 0.00448 0.00295 0.00743 -3.13884 D82 -0.00824 0.00008 0.00319 0.00178 0.00497 -0.00327 D83 0.00050 0.00003 0.00132 0.00061 0.00194 0.00244 D84 3.13853 -0.00006 0.00003 -0.00056 -0.00053 3.13801 D85 0.00395 -0.00005 -0.00056 -0.00064 -0.00119 0.00276 D86 3.13937 0.00001 -0.00005 0.00004 -0.00002 3.13936 D87 -3.12721 -0.00005 -0.00033 -0.00074 -0.00107 -3.12828 D88 0.00821 -0.00000 0.00017 -0.00007 0.00011 0.00832 D89 3.13856 0.00006 0.00119 0.00084 0.00203 3.14058 D90 -0.00188 0.00005 0.00121 0.00078 0.00199 0.00011 D91 0.00310 0.00001 0.00069 0.00016 0.00085 0.00396 D92 -3.13733 -0.00000 0.00071 0.00011 0.00081 -3.13651 D93 -3.14127 -0.00002 -0.00058 -0.00029 -0.00086 3.14106 D94 0.00130 0.00001 -0.00016 0.00018 0.00003 0.00133 D95 -0.00084 -0.00001 -0.00059 -0.00023 -0.00082 -0.00166 D96 -3.14145 0.00002 -0.00018 0.00024 0.00006 -3.14139 D97 0.00151 -0.00003 -0.00068 -0.00047 -0.00115 0.00036 D98 -3.13649 0.00006 0.00061 0.00071 0.00133 -3.13517 D99 -3.14106 -0.00006 -0.00110 -0.00094 -0.00205 3.14008 D100 0.00412 0.00003 0.00019 0.00024 0.00043 0.00455 D101 -3.13899 0.00012 0.01195 0.00470 0.01666 -3.12234 D102 0.00513 -0.00003 0.00807 0.00242 0.01049 0.01562 D103 -0.00992 0.00013 0.00368 0.00245 0.00613 -0.00379 D104 3.13421 -0.00002 -0.00020 0.00017 -0.00003 3.13417 D105 0.03319 -0.00059 -0.01993 -0.01049 -0.03043 0.00277 D106 3.13853 -0.00006 -0.01203 -0.00429 -0.01632 3.12221 D107 -3.09566 -0.00062 -0.01150 -0.00822 -0.01972 -3.11538 D108 0.00968 -0.00010 -0.00360 -0.00201 -0.00561 0.00407 D109 -3.13866 -0.00009 -0.00154 -0.00130 -0.00284 -3.14149 D110 0.00160 -0.00005 -0.00041 -0.00079 -0.00119 0.00041 D111 0.00039 0.00005 0.00238 0.00099 0.00337 0.00375 D112 3.14064 0.00009 0.00351 0.00151 0.00502 -3.13753 D113 -3.13537 -0.00003 -0.00204 -0.00095 -0.00299 -3.13836 D114 -0.00212 0.00007 0.00078 0.00081 0.00159 -0.00053 D115 0.00756 -0.00006 -0.00317 -0.00147 -0.00464 0.00292 D116 3.14081 0.00004 -0.00036 0.00030 -0.00006 3.14076 D117 -0.00789 0.00010 0.00328 0.00192 0.00520 -0.00268 D118 3.12608 0.00019 0.00529 0.00312 0.00841 3.13449 D119 -3.14103 -0.00000 0.00043 0.00013 0.00056 -3.14047 D120 -0.00707 0.00009 0.00244 0.00133 0.00377 -0.00330 D121 3.10501 0.00048 0.00794 0.00596 0.01389 3.11891 D122 -0.00072 -0.00001 0.00009 -0.00019 -0.00010 -0.00082 D123 -0.02911 0.00039 0.00597 0.00478 0.01075 -0.01836 D124 -3.13485 -0.00011 -0.00188 -0.00136 -0.00324 -3.13809 Item Value Threshold Converged? Maximum Force 0.002166 0.000002 NO RMS Force 0.000360 0.000001 NO Maximum Displacement 1.147948 0.000006 NO RMS Displacement 0.170147 0.000004 NO Predicted change in Energy=-5.754844D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.876520 8.158398 6.747836 2 9 0 -1.871867 10.883240 2.950356 3 9 0 2.394994 9.388606 -0.053433 4 8 0 1.173006 8.360757 4.468246 5 7 0 1.085244 11.280553 4.969794 6 7 0 2.326893 11.047601 5.469399 7 7 0 2.316172 12.918692 4.172394 8 7 0 -0.467498 7.301833 6.518680 9 7 0 3.564841 3.950383 12.063590 10 6 0 3.016121 12.060399 4.960958 11 6 0 1.104725 12.388416 4.199029 12 6 0 -0.001613 10.353095 5.190879 13 6 0 0.032491 9.148473 4.214782 14 6 0 -1.268612 8.298810 4.401190 15 6 0 -1.255308 7.069654 3.493964 16 6 0 -1.416366 7.886840 5.835817 17 6 0 -2.136770 7.433529 8.111939 18 6 0 -0.852748 7.039218 7.816323 19 6 0 2.810685 4.477048 11.341879 20 6 0 0.083992 6.384491 8.730992 21 6 0 -0.212228 6.239252 10.095872 22 6 0 0.675000 5.614967 10.954386 23 6 0 1.893532 5.119280 10.462240 24 6 0 2.202407 5.261428 9.100915 25 6 0 1.305397 5.886587 8.250944 26 6 0 0.143736 9.638276 2.780687 27 6 0 1.234547 9.278079 1.987742 28 6 0 1.331441 9.752817 0.688486 29 6 0 0.376390 10.586842 0.126448 30 6 0 -0.713524 10.956690 0.906981 31 6 0 -0.807303 10.480870 2.204583 32 1 0 4.068324 12.184561 5.177258 33 1 0 0.220226 12.764415 3.702360 34 1 0 1.019737 7.918914 5.322196 35 1 0 -2.121349 8.931678 4.136753 36 1 0 -2.683703 7.323113 9.037163 37 1 0 -1.143777 6.627503 10.495538 38 1 0 0.436949 5.510016 12.007404 39 1 0 3.143178 4.878806 8.719604 40 1 0 1.541354 5.991217 7.197571 41 1 0 2.002440 8.631494 2.392971 42 1 0 0.488071 10.937776 -0.892850 43 1 0 -1.488066 11.611373 0.524300 44 1 0 -0.938940 10.904592 5.091410 45 1 0 0.076863 9.988536 6.217884 46 1 0 -0.382823 6.448578 3.709401 47 1 0 -2.154654 6.468346 3.644137 48 1 0 -1.214445 7.366968 2.442961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.780685 0.000000 3 F 8.692498 5.427963 0.000000 4 O 4.651467 4.235347 4.795342 0.000000 5 N 5.348351 3.602845 5.525189 2.963859 0.000000 6 N 6.087480 4.899202 5.767024 3.090775 1.358516 7 N 7.500490 4.814157 5.506844 4.708410 2.198756 8 N 2.567022 5.247062 7.465999 2.831405 4.543156 9 N 9.351779 12.675699 13.332856 9.102831 10.497702 10 C 7.289840 5.414855 5.715627 4.162593 2.082432 11 C 6.343483 3.561578 5.361630 4.037223 1.349747 12 C 3.937753 2.966285 5.846090 2.423084 1.445792 13 C 3.982331 2.869629 4.884336 1.409083 2.494814 14 C 2.848128 3.024585 5.869695 2.443324 3.841189 15 C 3.794914 3.901166 5.593413 2.917685 5.038644 16 C 1.742863 4.184708 7.173913 2.966428 4.304107 17 C 1.712729 6.213905 9.541095 5.009078 5.920645 18 C 2.547524 6.284325 8.831790 4.130347 5.463284 19 C 8.185467 11.549167 12.415689 8.063003 9.479890 20 C 3.980488 7.581549 9.567212 4.823130 6.254642 21 C 4.689447 8.682132 10.941865 6.171696 7.305808 22 C 6.064437 9.914925 11.763112 7.060976 8.251213 23 C 6.766567 10.189694 11.360369 6.852320 8.293466 24 C 6.302771 9.275444 10.043544 5.668080 7.385397 25 C 4.990880 7.947187 9.078217 4.521930 6.317380 26 C 5.200986 2.375159 3.628048 2.353573 2.894080 27 C 6.388509 3.626703 2.350584 2.645405 3.595111 28 C 7.547505 4.081066 1.346936 4.031069 4.552383 29 C 7.766694 3.621735 2.354334 4.943810 4.943855 30 C 6.828219 2.350007 3.611671 4.793795 4.454986 31 C 5.506059 1.360652 4.067725 3.679766 3.444941 32 H 8.179705 6.475986 6.162591 4.848406 3.123946 33 H 6.330889 2.912246 5.498334 4.570183 2.134594 34 H 4.155793 4.772235 5.740096 0.973626 3.380695 35 H 2.825951 2.297471 6.177685 3.359854 4.061208 36 H 2.444565 7.098084 10.615948 6.068435 6.812473 37 H 4.403556 8.693169 11.464178 6.685799 7.559978 38 H 6.756927 10.781108 12.819563 8.093665 9.123998 39 H 7.133047 9.720501 9.892636 5.837774 7.699256 40 H 4.941310 7.322623 8.052826 3.633128 5.757439 41 H 6.556898 4.515672 2.590793 2.251227 3.807726 42 H 8.799176 4.510267 2.596325 5.987613 5.902940 43 H 7.251430 2.561880 4.511388 5.762163 5.147211 44 H 3.746939 2.335577 6.315277 3.364483 2.062391 45 H 3.514644 3.908296 6.712902 2.629149 2.060066 46 H 4.286501 4.739159 5.524396 2.579318 5.204978 47 H 3.606980 4.478012 6.549751 3.915827 5.950768 48 H 4.681965 3.613007 4.831879 3.284710 5.195151 6 7 8 9 10 6 N 0.000000 7 N 2.276690 0.000000 8 N 4.789613 6.693503 0.000000 9 N 9.766596 12.010859 7.631383 0.000000 10 C 1.326388 1.359570 6.099676 10.794482 0.000000 11 C 2.214795 1.322689 5.807408 11.794231 2.083642 12 C 2.445783 3.604404 3.360105 10.047312 3.474834 13 C 3.231878 4.408123 2.994664 10.054921 4.235344 14 C 4.650224 5.852036 2.473765 10.049053 5.729033 15 C 5.706012 6.886725 3.134240 10.315144 6.730878 16 C 4.912908 6.482156 1.307244 8.893440 6.150684 17 C 6.322090 8.089234 2.311339 7.762488 7.608475 18 C 5.628971 7.608449 1.378863 6.862600 6.952231 19 C 8.825659 11.086362 6.479903 1.169185 9.912899 20 C 6.116633 8.274009 2.457638 5.398833 7.417983 21 C 7.139440 9.278756 3.740393 4.834986 8.406862 22 C 7.894768 10.101152 4.881220 3.514592 9.107449 23 C 7.762812 10.028540 5.088189 2.593052 8.927678 24 C 6.832512 9.106974 4.237875 3.514613 8.001711 25 C 5.951178 8.191871 2.854263 4.836347 7.201843 26 C 3.739191 4.173423 4.450299 11.411765 4.344060 27 C 4.055411 4.381402 5.227992 11.633458 4.444696 28 C 5.052180 4.809374 6.575307 12.963384 5.139757 29 C 5.706477 5.056674 7.236301 14.025126 5.701932 30 C 5.483435 4.867385 6.701468 13.851451 5.618110 31 C 4.561074 4.423952 5.369653 12.608051 4.971025 32 H 2.100144 2.149125 6.798097 10.746012 1.081357 33 H 3.241593 2.153537 6.184207 12.600944 3.145908 34 H 3.393967 5.291556 2.006048 8.226372 4.611717 35 H 5.102934 5.965664 3.326439 10.953576 6.071393 36 H 7.190746 8.942887 3.354813 7.718735 8.458446 37 H 7.539556 9.567260 4.089924 5.638869 8.800721 38 H 8.773953 10.945654 5.844205 3.495614 9.960524 39 H 7.020270 9.273664 4.873613 3.496000 8.106716 40 H 5.400988 7.598812 2.492808 5.651340 6.634179 41 H 3.925207 4.652402 4.988994 10.857015 4.402215 42 H 6.623560 5.737829 8.310473 15.038601 6.474441 43 H 6.271025 5.430461 7.452938 14.743740 6.338238 44 H 3.290744 3.936615 3.903746 10.828498 4.122549 45 H 2.597015 4.217150 2.757749 9.099317 3.809425 46 H 5.620602 7.025761 2.937220 9.571704 6.679203 47 H 6.662239 7.866022 3.435723 10.485226 7.729294 48 H 5.936957 6.802781 4.144111 11.272583 6.801932 11 12 13 14 15 11 C 0.000000 12 C 2.519976 0.000000 13 C 3.412794 1.550820 0.000000 14 C 4.732702 2.539484 1.565101 0.000000 15 C 5.861408 3.902852 2.549410 1.527763 0.000000 16 C 5.412870 2.915456 2.513695 1.499903 2.485560 17 C 7.097116 4.649231 4.778552 3.907950 4.715408 18 C 6.747624 4.312676 4.266580 3.663694 4.341172 19 C 10.794459 8.959451 8.963040 8.911774 9.211063 20 C 7.591291 5.318792 5.295130 4.923550 5.448820 21 C 8.620866 6.405234 6.565871 6.147124 6.735189 22 C 9.575966 7.491708 7.636802 7.343366 7.842200 23 C 9.627583 7.666266 7.663458 7.539555 7.891516 24 C 8.719367 6.787575 6.609989 6.584914 6.831060 25 C 7.663685 5.569737 5.343294 5.221585 5.530435 26 C 3.240133 2.518158 1.519510 2.532770 3.010632 27 C 3.818486 3.597754 2.534056 3.612409 3.653112 28 C 4.395645 4.733805 3.806214 4.760103 4.664905 29 C 4.512433 5.083894 4.347602 5.120013 5.135485 30 C 4.024109 4.384395 3.842881 4.425148 4.700538 31 C 3.357439 3.095711 2.553711 3.130379 3.674181 32 H 3.127524 4.463053 5.141220 6.647122 7.572108 33 H 1.081848 2.842422 3.656892 4.758847 5.886504 34 H 4.609248 2.643036 1.926872 2.495819 3.039655 35 H 4.728686 2.761320 2.166130 1.094354 2.151822 36 H 7.963480 5.582857 5.827950 4.944362 5.729887 37 H 8.825526 6.582096 6.869265 6.320596 7.016408 38 H 10.427321 8.373337 8.609699 8.278938 8.819006 39 H 8.999174 7.232528 6.942611 7.057551 7.173131 40 H 7.078562 5.043168 4.598039 4.587008 4.764562 41 H 4.264059 3.848171 2.732573 3.852713 3.776830 42 H 5.330277 6.131345 5.431120 6.170650 6.102940 43 H 4.563989 5.056655 4.690163 5.104067 5.431417 44 H 2.678552 1.092073 2.190002 2.715729 4.166374 45 H 3.300257 1.092612 2.172578 2.822384 4.208835 46 H 6.142818 4.193489 2.778008 2.164845 1.092419 47 H 6.780758 4.703112 3.506040 2.169977 1.092221 48 H 5.803211 4.235441 2.804987 2.169313 1.093010 16 17 18 19 20 16 C 0.000000 17 C 2.430062 0.000000 18 C 2.226776 1.375348 0.000000 19 C 7.733781 6.606861 5.693418 0.000000 20 C 3.590288 2.532882 1.463820 4.229648 0.000000 21 C 4.723617 3.011005 2.499310 3.714284 1.404185 22 C 5.977873 4.392348 3.769608 2.450747 2.425889 23 C 6.326026 5.207974 4.269554 1.423867 2.805782 24 C 5.536170 4.952228 3.760943 2.450954 2.426066 25 C 4.152330 3.776356 2.484964 3.715720 1.403632 26 C 3.851658 6.203536 5.753757 10.346251 6.782095 27 C 4.875507 7.230071 6.583438 10.631745 7.427520 28 C 6.125956 8.515588 7.933497 11.979846 8.808159 29 C 6.565126 8.945804 8.557487 13.001587 9.580367 30 C 5.849050 8.145533 7.943864 12.778612 9.097043 31 C 4.503977 6.778689 6.583211 11.516332 7.756852 32 H 6.998995 8.347925 7.593166 9.949370 7.883194 33 H 5.569633 7.308772 7.131188 11.565171 8.124600 34 H 2.489866 4.240495 3.240484 7.161741 3.853565 35 H 2.115540 4.248152 4.327816 9.802171 5.697256 36 H 3.488917 1.080447 2.218882 6.603037 2.938518 37 H 4.834587 2.705043 2.726243 4.580232 2.163353 38 H 6.868228 5.049612 4.644022 2.672933 3.409423 39 H 6.176888 5.896925 4.631493 2.673628 3.409668 40 H 3.767741 4.055235 2.685682 4.591209 2.151731 41 H 4.908760 7.160640 6.332471 9.899275 6.992851 42 H 7.629551 10.012780 9.635676 14.029403 10.654296 43 H 6.487642 8.686050 8.630286 13.652761 9.856037 44 H 3.144663 4.754647 4.730085 9.718096 5.892730 45 H 2.606306 3.875006 3.481043 8.006598 4.393735 46 H 2.767392 4.840331 4.175703 8.505301 5.043649 47 H 2.713053 4.570903 4.407719 9.374172 5.558297 48 H 3.438388 5.743903 5.395485 10.185483 6.495424 21 22 23 24 25 21 C 0.000000 22 C 1.383457 0.000000 23 C 2.413045 1.404540 0.000000 24 C 2.788645 2.427616 1.403144 0.000000 25 C 2.414812 2.789226 2.413399 1.384884 0.000000 26 C 8.074156 9.125712 9.082366 7.958657 6.734117 27 C 8.778918 9.702175 9.462927 8.226025 7.122846 28 C 10.160067 11.087896 10.831061 9.576019 8.493479 29 C 10.892080 11.918597 11.790867 10.594123 9.432013 30 C 10.341239 11.463523 11.496741 10.396116 9.149633 31 C 8.978746 10.120934 10.209312 9.157529 7.882222 32 H 8.823978 9.383466 9.087296 8.173525 7.532980 33 H 9.145587 10.193788 10.341374 9.453479 8.316954 34 H 5.208357 6.094964 5.917898 4.768612 3.576244 35 H 6.812121 8.080858 8.406274 7.537143 6.159687 36 H 2.898932 4.227812 5.276249 5.303648 4.312153 37 H 1.085475 2.131601 3.391326 3.874027 3.403765 38 H 2.146433 1.084680 2.159130 3.409738 3.873887 39 H 3.873458 3.409998 2.157828 1.084826 2.147721 40 H 3.396574 3.873731 3.397405 2.142966 1.084535 41 H 8.364344 9.173841 8.801170 7.509584 6.506629 42 H 11.971572 12.989390 12.836210 11.620466 10.478144 43 H 11.049997 12.223847 12.342817 11.291578 10.013872 44 H 6.880272 8.059741 8.386808 7.601941 6.340353 45 H 5.401805 6.474591 6.710030 5.930882 4.740107 46 H 6.392177 7.369105 7.249114 6.095996 4.877656 47 H 6.741690 7.885108 8.043278 7.086400 5.790774 48 H 7.800206 8.892911 8.889345 7.774094 6.501830 26 27 28 29 30 26 C 0.000000 27 C 1.395841 0.000000 28 C 2.408541 1.386662 0.000000 29 C 2.828230 2.431812 1.386941 0.000000 30 C 2.446198 2.789401 2.383051 1.390659 0.000000 31 C 1.395112 2.379680 2.720816 2.393951 1.385269 32 H 5.256379 5.162455 5.792494 6.457071 6.527558 33 H 3.260073 4.015382 4.403176 4.189672 3.457441 34 H 3.191058 3.607223 4.993158 5.876013 5.632619 35 H 2.732912 4.000035 4.948391 5.006077 4.063751 36 H 7.245542 8.298729 9.577330 9.970804 9.120545 37 H 8.381013 9.223046 10.586433 11.202915 10.529359 38 H 10.112409 10.734435 12.121031 12.920331 12.418101 39 H 8.180461 8.265256 9.567510 10.680783 10.623178 40 H 5.896036 6.167651 7.520764 8.513383 8.325378 41 H 2.149119 1.082563 2.147761 3.406545 3.871842 42 H 3.911795 3.407291 2.148493 1.083788 2.164158 43 H 3.412795 3.872796 3.380948 2.164289 1.083960 44 H 2.848716 4.123389 5.085956 5.146056 4.190819 45 H 3.455644 4.442869 5.674837 6.128072 5.455980 46 H 3.363621 3.685929 4.794020 5.526227 5.318458 47 H 4.009563 4.703715 5.628187 5.978489 5.451065 48 H 2.667874 3.139607 3.905380 4.273707 3.936529 31 32 33 34 35 31 C 0.000000 32 H 5.959119 0.000000 33 H 2.917829 4.161660 0.000000 34 H 4.429583 5.245058 5.171263 0.000000 35 H 2.803568 7.069367 4.512376 3.506763 0.000000 36 H 7.757348 9.171827 8.154795 5.279339 5.188231 37 H 9.148858 9.291448 9.255780 5.754303 6.833668 38 H 11.061323 10.217012 11.029371 7.129828 8.955435 39 H 9.457004 8.171791 9.792815 5.029279 8.071156 40 H 7.113586 6.987471 7.735508 2.739550 5.606275 41 H 3.369026 4.964314 4.687410 3.170778 4.487373 42 H 3.388340 7.156738 4.952202 6.929862 6.010857 43 H 2.136545 7.269941 3.787853 6.553101 4.542205 44 H 2.920725 5.168983 2.594622 3.578261 2.490352 45 H 4.138928 4.673028 3.748855 2.444300 3.206274 46 H 4.324817 7.407349 6.344565 2.594257 3.061191 47 H 4.470796 8.587842 6.729333 3.872569 2.512326 48 H 3.149440 7.654621 5.725102 3.685947 2.477846 36 37 38 39 40 36 H 0.000000 37 H 2.232062 0.000000 38 H 4.674198 2.456260 0.000000 39 H 6.326770 4.958818 4.304849 0.000000 40 H 4.796785 4.300160 4.958403 2.473840 0.000000 41 H 8.235112 8.919992 10.228964 7.443805 5.501622 42 H 11.033181 12.285633 13.995705 11.668761 9.541109 43 H 9.606641 11.152716 13.145110 11.573197 9.235588 44 H 5.607153 6.894930 8.878373 8.132502 5.893134 45 H 4.761674 5.575377 7.328393 6.462990 4.368418 46 H 5.868893 6.831012 8.391054 6.324476 4.009859 47 H 5.485913 6.927402 8.807896 7.506932 5.149274 48 H 6.756044 8.086767 9.882001 8.035924 5.665107 41 42 43 44 45 41 H 0.000000 42 H 4.290556 0.000000 43 H 4.955325 2.523324 0.000000 44 H 4.593501 6.152140 4.653984 0.000000 45 H 4.492145 7.185589 6.123683 1.771992 0.000000 46 H 3.491072 6.487840 6.166108 4.698433 4.362923 47 H 4.850366 6.895219 6.052144 4.822119 4.898528 48 H 3.456859 5.174636 4.665951 4.427749 4.773901 46 47 48 46 H 0.000000 47 H 1.773143 0.000000 48 H 1.771696 1.770406 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): 0.2404202 0.0699677 0.0647372 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 3123.5799514892 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-12668.chk" B after Tr= 0.041572 -0.011368 0.002939 Rot= 0.999998 -0.000179 -0.000516 -0.001693 Ang= -0.20 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 935 664. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2244 203. Error on total polarization charges = 0.00863 SCF Done: E(RM06L) = -1795.28585083 A.U. after 12 cycles NFock= 12 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 -0.000046806 -0.000118496 -0.000070778 2 9 0.000000429 0.000277447 -0.000135263 3 9 0.000091881 -0.000044412 -0.000089376 4 8 0.000112487 0.000121474 -0.000284095 5 7 0.000005230 0.000075884 0.000271144 6 7 0.000092558 -0.000039940 0.000120347 7 7 0.000010581 -0.000018284 -0.000054889 8 7 -0.000151969 0.000135681 0.000008833 9 7 -0.000160576 0.000021992 -0.000055163 10 6 -0.000167422 -0.000007146 -0.000268037 11 6 0.000011687 -0.000131379 0.000080864 12 6 0.000104197 -0.000232697 -0.000169176 13 6 -0.000315749 0.000006745 -0.000007845 14 6 0.000283326 0.000199237 0.000106392 15 6 -0.000097149 -0.000045076 0.000085492 16 6 0.000117234 -0.000060859 0.000011925 17 6 -0.000029291 -0.000017437 -0.000055600 18 6 0.000066572 -0.000079907 0.000069803 19 6 0.000317469 -0.000033476 0.000084139 20 6 0.000055083 -0.000021710 -0.000018077 21 6 0.000051656 -0.000008032 -0.000086220 22 6 0.000062164 -0.000011011 -0.000149600 23 6 -0.000139552 -0.000004241 0.000043728 24 6 -0.000079909 0.000014445 0.000068478 25 6 -0.000125552 0.000056218 0.000044776 26 6 0.000112960 -0.000205058 -0.000017672 27 6 0.000087531 0.000005220 0.000147686 28 6 -0.000290287 0.000150741 0.000129618 29 6 0.000225924 -0.000066221 -0.000090736 30 6 -0.000050596 -0.000018469 0.000142454 31 6 -0.000106648 0.000005590 -0.000087080 32 1 0.000008394 0.000033635 0.000010328 33 1 -0.000069941 0.000089732 -0.000022613 34 1 -0.000049318 -0.000037437 0.000075179 35 1 0.000035032 0.000011000 0.000075122 36 1 0.000018627 0.000036481 0.000020881 37 1 -0.000024047 0.000028910 0.000023320 38 1 0.000019133 -0.000014221 0.000020776 39 1 0.000002932 -0.000009273 0.000010231 40 1 0.000024596 0.000005027 -0.000011710 41 1 0.000007355 0.000013012 0.000050593 42 1 -0.000016670 0.000002224 0.000027258 43 1 -0.000013787 0.000010093 -0.000019862 44 1 0.000017581 0.000025818 -0.000057483 45 1 0.000002413 -0.000054133 0.000023144 46 1 0.000019813 0.000007209 -0.000000340 47 1 -0.000031097 -0.000041061 0.000009996 48 1 0.000001520 -0.000013842 -0.000010891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317469 RMS 0.000101942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000689894 RMS 0.000107672 Search for a local minimum. Step number 14 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 DE= -3.15D-04 DEPred=-5.75D-04 R= 5.47D-01 TightC=F SS= 1.41D+00 RLast= 6.39D-01 DXNew= 3.5676D-01 1.9185D+00 Trust test= 5.47D-01 RLast= 6.39D-01 DXMaxT set to 3.57D-01 ITU= 1 -1 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00000 0.00324 0.00413 0.00522 0.00755 Eigenvalues --- 0.00956 0.01176 0.01228 0.01393 0.01626 Eigenvalues --- 0.01704 0.01784 0.01803 0.01895 0.01998 Eigenvalues --- 0.02048 0.02072 0.02126 0.02133 0.02160 Eigenvalues --- 0.02171 0.02174 0.02192 0.02198 0.02209 Eigenvalues --- 0.02217 0.02230 0.02235 0.02239 0.02257 Eigenvalues --- 0.02258 0.02264 0.02417 0.02444 0.02491 Eigenvalues --- 0.02712 0.02976 0.04432 0.04521 0.05044 Eigenvalues --- 0.05428 0.05460 0.05602 0.05637 0.05938 Eigenvalues --- 0.06442 0.07132 0.07912 0.09570 0.12650 Eigenvalues --- 0.15372 0.15928 0.15964 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16003 Eigenvalues --- 0.16016 0.16035 0.16094 0.16234 0.17251 Eigenvalues --- 0.18748 0.19546 0.20484 0.21757 0.22025 Eigenvalues --- 0.22391 0.22884 0.23270 0.23501 0.23637 Eigenvalues --- 0.23765 0.24532 0.24783 0.24942 0.24993 Eigenvalues --- 0.25001 0.25039 0.25280 0.25543 0.26073 Eigenvalues --- 0.27959 0.29446 0.29519 0.29999 0.30865 Eigenvalues --- 0.33005 0.33554 0.34382 0.34459 0.34494 Eigenvalues --- 0.34553 0.34601 0.34804 0.35240 0.35370 Eigenvalues --- 0.35394 0.35445 0.35478 0.35527 0.35629 Eigenvalues --- 0.35704 0.35936 0.36110 0.36578 0.37721 Eigenvalues --- 0.37956 0.40259 0.41443 0.42265 0.42326 Eigenvalues --- 0.43115 0.43910 0.44525 0.45167 0.46497 Eigenvalues --- 0.46657 0.46715 0.46954 0.47234 0.47477 Eigenvalues --- 0.47938 0.48593 0.49194 0.51418 0.51951 Eigenvalues --- 0.52600 0.53459 0.55116 0.58304 0.62725 Eigenvalues --- 0.64923 1.18851 3.84135 Eigenvalue 1 is 6.16D-07 Eigenvector: D16 D15 D14 D30 D31 1 0.36979 0.35665 0.35373 0.20747 0.19734 D33 D19 D34 D36 D18 1 0.19606 0.18994 0.18593 0.18347 0.17680 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-9.94980169D-05. 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: 1.68068 0.15012 -0.21535 -0.61545 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.07196022 RMS(Int)= 0.00228369 Iteration 2 RMS(Cart)= 0.00374905 RMS(Int)= 0.00001268 Iteration 3 RMS(Cart)= 0.00001044 RMS(Int)= 0.00001192 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29353 -0.00002 0.00052 0.00040 0.00091 3.29445 R2 3.23659 -0.00002 -0.00033 -0.00009 -0.00042 3.23617 R3 2.57126 0.00001 0.00051 0.00024 0.00075 2.57201 R4 2.54534 0.00014 0.00065 -0.00039 0.00026 2.54560 R5 2.66278 -0.00003 0.00062 -0.00025 0.00037 2.66315 R6 1.83989 0.00009 -0.00041 -0.00024 -0.00066 1.83923 R7 2.56722 0.00002 -0.00032 0.00008 -0.00023 2.56700 R8 2.55065 -0.00004 -0.00038 0.00038 0.00002 2.55067 R9 2.73215 -0.00010 0.00023 -0.00019 0.00004 2.73219 R10 2.50651 0.00010 0.00007 0.00012 0.00018 2.50669 R11 2.56921 -0.00008 0.00080 -0.00028 0.00050 2.56972 R12 2.49952 -0.00012 0.00042 -0.00025 0.00016 2.49968 R13 2.47033 -0.00010 0.00039 -0.00019 0.00020 2.47053 R14 2.60567 0.00002 0.00001 0.00004 0.00004 2.60571 R15 2.20944 -0.00015 0.00039 -0.00007 0.00031 2.20975 R16 2.04347 0.00001 -0.00015 0.00004 -0.00011 2.04336 R17 2.04440 0.00010 -0.00059 0.00009 -0.00050 2.04389 R18 2.93063 -0.00024 0.00192 0.00053 0.00244 2.93307 R19 2.06372 0.00000 -0.00079 -0.00014 -0.00092 2.06280 R20 2.06474 0.00004 -0.00019 0.00008 -0.00011 2.06463 R21 2.95761 -0.00013 0.00336 -0.00009 0.00327 2.96089 R22 2.87146 -0.00001 -0.00098 0.00044 -0.00053 2.87092 R23 2.88705 0.00002 -0.00126 -0.00001 -0.00127 2.88579 R24 2.83440 -0.00001 -0.00004 0.00001 -0.00003 2.83437 R25 2.06803 -0.00004 0.00001 -0.00012 -0.00012 2.06791 R26 2.06437 0.00001 -0.00021 0.00002 -0.00019 2.06418 R27 2.06400 0.00005 -0.00015 -0.00010 -0.00024 2.06375 R28 2.06549 0.00001 -0.00009 0.00012 0.00003 2.06552 R29 2.59903 0.00000 0.00005 0.00004 0.00009 2.59912 R30 2.04175 0.00000 -0.00006 0.00007 0.00001 2.04176 R31 2.76622 -0.00004 0.00033 -0.00017 0.00015 2.76637 R32 2.69072 0.00012 -0.00068 -0.00005 -0.00072 2.69000 R33 2.65353 -0.00007 0.00031 0.00010 0.00041 2.65393 R34 2.65248 -0.00013 0.00059 0.00016 0.00074 2.65323 R35 2.61435 0.00001 0.00020 -0.00025 -0.00005 2.61431 R36 2.05125 0.00004 -0.00035 0.00004 -0.00031 2.05094 R37 2.65420 -0.00011 0.00035 0.00018 0.00052 2.65472 R38 2.04975 0.00002 -0.00024 0.00011 -0.00013 2.04962 R39 2.65156 -0.00006 0.00036 0.00008 0.00044 2.65200 R40 2.61705 0.00003 0.00002 -0.00022 -0.00020 2.61685 R41 2.05002 0.00000 -0.00016 0.00013 -0.00004 2.04999 R42 2.04947 0.00002 -0.00006 0.00003 -0.00002 2.04945 R43 2.63776 -0.00010 0.00020 -0.00006 0.00013 2.63789 R44 2.63638 0.00034 -0.00123 0.00029 -0.00094 2.63544 R45 2.62041 -0.00005 -0.00010 0.00017 0.00007 2.62048 R46 2.04575 0.00002 0.00019 0.00001 0.00020 2.04595 R47 2.62094 -0.00018 0.00043 0.00001 0.00043 2.62137 R48 2.62796 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-3.13734 D114 -0.00053 -0.00001 -0.00015 0.00021 0.00005 -0.00047 D115 0.00292 0.00001 0.00191 -0.00086 0.00105 0.00397 D116 3.14076 -0.00001 0.00045 -0.00037 0.00008 3.14084 D117 -0.00268 -0.00002 -0.00177 0.00037 -0.00140 -0.00409 D118 3.13449 -0.00004 -0.00279 0.00068 -0.00211 3.13238 D119 -3.14047 0.00000 -0.00029 -0.00012 -0.00042 -3.14089 D120 -0.00330 -0.00002 -0.00131 0.00019 -0.00112 -0.00442 D121 3.11891 -0.00011 -0.00256 0.00095 -0.00162 3.11729 D122 -0.00082 -0.00001 0.00007 0.00059 0.00065 -0.00017 D123 -0.01836 -0.00009 -0.00157 0.00064 -0.00093 -0.01929 D124 -3.13809 0.00002 0.00106 0.00028 0.00134 -3.13675 Item Value Threshold Converged? Maximum Force 0.000690 0.000002 NO RMS Force 0.000108 0.000001 NO Maximum Displacement 0.548199 0.000006 NO RMS Displacement 0.073271 0.000004 NO Predicted change in Energy=-3.446670D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.856315 8.188593 6.752047 2 9 0 -1.802304 10.925051 2.992079 3 9 0 2.402953 9.347264 -0.055446 4 8 0 1.194049 8.331183 4.475837 5 7 0 1.066242 11.303914 4.950336 6 7 0 2.359849 11.082487 5.300752 7 7 0 2.163077 13.016802 4.115298 8 7 0 -0.463807 7.285197 6.522289 9 7 0 3.521760 3.899096 12.076993 10 6 0 2.964925 12.140618 4.777490 11 6 0 0.975069 12.448976 4.241562 12 6 0 0.032943 10.328539 5.217367 13 6 0 0.062410 9.133507 4.227372 14 6 0 -1.247310 8.291676 4.403219 15 6 0 -1.235658 7.064162 3.494877 16 6 0 -1.403344 7.883825 5.838128 17 6 0 -2.127047 7.458712 8.118839 18 6 0 -0.851572 7.038097 7.822252 19 6 0 2.775270 4.437120 11.355424 20 6 0 0.075163 6.372051 8.739070 21 6 0 -0.219484 6.243082 10.106144 22 6 0 0.659039 5.609395 10.966680 23 6 0 1.866834 5.088068 10.473768 24 6 0 2.174194 5.213021 9.110176 25 6 0 1.285672 5.847654 8.258482 26 6 0 0.179615 9.632943 2.797379 27 6 0 1.255902 9.252198 1.994130 28 6 0 1.353662 9.731821 0.696693 29 6 0 0.413500 10.590801 0.146699 30 6 0 -0.660816 10.982302 0.937876 31 6 0 -0.755063 10.500781 2.233303 32 1 0 4.030838 12.285574 4.887164 33 1 0 0.032049 12.819803 3.863384 34 1 0 1.036842 7.888985 5.328490 35 1 0 -2.093849 8.930632 4.133809 36 1 0 -2.674130 7.362950 9.045613 37 1 0 -1.142478 6.651100 10.505524 38 1 0 0.422348 5.517157 12.021123 39 1 0 3.106370 4.810089 8.728730 40 1 0 1.519294 5.939591 7.203419 41 1 0 2.011522 8.585034 2.389228 42 1 0 0.525427 10.944637 -0.871631 43 1 0 -1.421873 11.658233 0.565444 44 1 0 -0.927249 10.845607 5.170160 45 1 0 0.172104 9.955534 6.234805 46 1 0 -0.373959 6.431845 3.720280 47 1 0 -2.144252 6.474006 3.632128 48 1 0 -1.177769 7.363293 2.445175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.768281 0.000000 3 F 8.680114 5.427800 0.000000 4 O 4.648324 4.231764 4.798583 0.000000 5 N 5.323330 3.493832 5.538333 3.013073 0.000000 6 N 6.139157 4.762171 5.630428 3.099879 1.358396 7 N 7.447036 4.621828 5.560411 4.798336 2.198709 8 N 2.567685 5.244282 7.465724 2.833821 4.578446 9 N 9.350651 12.658806 13.346548 9.101604 10.566462 10 C 7.307819 5.233714 5.610340 4.211745 2.082053 11 C 6.255629 3.405488 5.488511 4.130261 1.349756 12 C 3.909274 2.945482 5.863651 2.426410 1.445811 13 C 3.973135 2.865787 4.885322 1.409279 2.498203 14 C 2.848950 3.038749 5.858189 2.442759 3.837374 15 C 3.807891 3.934509 5.572866 2.910516 5.039107 16 C 1.743346 4.184283 7.166852 2.966887 4.310921 17 C 1.712506 6.197147 9.534488 5.006231 5.917946 18 C 2.547151 6.272390 8.830760 4.129786 5.488452 19 C 8.184093 11.532258 12.428036 8.061805 9.544568 20 C 3.980157 7.568527 9.571521 4.823408 6.297620 21 C 4.689121 8.662337 10.943995 6.169165 7.338084 22 C 6.064083 9.894881 11.768609 7.058712 8.293959 23 C 6.765545 10.173918 11.370687 6.851687 8.353800 24 C 6.302446 9.266657 10.057481 5.671042 7.458605 25 C 4.990531 7.940438 9.089389 4.526004 6.384571 26 C 5.190609 2.373912 3.628148 2.353906 2.865916 27 C 6.378037 3.625874 2.350644 2.647823 3.603424 28 C 7.534771 4.080774 1.347074 4.033509 4.543959 29 C 7.751963 3.621837 2.354818 4.945358 4.899952 30 C 6.813929 2.350750 3.612024 4.794385 4.380183 31 C 5.493681 1.361051 4.067191 3.679016 3.368151 32 H 8.227753 6.282349 5.976042 4.884032 3.123535 33 H 6.175364 2.777428 5.747777 4.676863 2.132825 34 H 4.156075 4.768361 5.742787 0.973279 3.435928 35 H 2.826154 2.316517 6.159924 3.359553 4.035512 36 H 2.444447 7.077706 10.608655 6.064911 6.803887 37 H 4.403375 8.669134 11.461827 6.681255 7.575436 38 H 6.756431 10.757231 12.823261 8.089846 9.159540 39 H 7.132684 9.715812 9.911736 5.843130 7.785123 40 H 4.940416 7.322787 8.067479 3.642142 5.835889 41 H 6.548831 4.514906 2.590491 2.255358 3.852938 42 H 8.783646 4.510762 2.596702 5.989375 5.858059 43 H 7.236718 2.563365 4.511694 5.762247 5.054061 44 H 3.644638 2.348631 6.375127 3.362190 2.057274 45 H 3.544142 3.918357 6.701787 2.603240 2.065786 46 H 4.294167 4.770676 5.519693 2.576238 5.227262 47 H 3.630529 4.509811 6.521571 3.912187 5.947517 48 H 4.695507 3.657222 4.796959 3.268933 5.180725 6 7 8 9 10 6 N 0.000000 7 N 2.277190 0.000000 8 N 4.887187 6.748735 0.000000 9 N 9.943268 12.180606 7.629230 0.000000 10 C 1.326485 1.359837 6.194808 11.023407 0.000000 11 C 2.215128 1.322775 5.825521 11.873502 2.083706 12 C 2.447424 3.602608 3.348360 10.028163 3.474715 13 C 3.198264 4.416486 2.993292 10.049015 4.215441 14 C 4.648203 5.834420 2.473325 10.046174 5.718161 15 C 5.686457 6.882605 3.132066 10.310353 6.712705 16 C 4.968082 6.483438 1.307349 8.891465 6.190882 17 C 6.419158 8.082442 2.312022 7.761885 7.681994 18 C 5.747023 7.653400 1.378885 6.861645 7.062007 19 C 8.999585 11.243004 6.477836 1.169349 10.131588 20 C 6.263388 8.360106 2.457324 5.397802 7.571077 21 C 7.291406 9.351477 3.740282 4.834813 8.562474 22 C 8.059171 10.201630 4.880748 3.514696 9.288706 23 C 7.933235 10.167729 5.086595 2.592830 9.131914 24 C 6.999772 9.265416 4.236758 3.513451 8.209082 25 C 6.107823 8.326614 2.853344 4.835079 7.385025 26 C 3.622357 4.137818 4.449816 11.408688 4.238776 27 C 3.937310 4.415266 5.227879 11.638468 4.360141 28 C 4.902455 4.809690 6.574704 12.970449 5.005135 29 C 5.531210 4.969535 7.234973 14.027548 5.509621 30 C 5.307461 4.712703 6.700230 13.847226 5.406508 31 C 4.410250 4.288101 5.368447 12.600464 4.795859 32 H 2.100161 2.149186 6.919482 11.058292 1.081300 33 H 3.240825 2.154890 6.160155 12.618259 3.146211 34 H 3.456816 5.388391 2.010389 8.224130 4.700797 35 H 5.082092 5.900724 3.327061 10.951967 6.025739 36 H 7.293826 8.925953 3.355404 7.718588 8.534749 37 H 7.680699 9.606448 4.090089 5.638986 8.933977 38 H 8.938131 11.035256 5.843664 3.496798 10.139287 39 H 7.186885 9.461697 4.872443 3.494756 8.328803 40 H 5.547618 7.748411 2.491442 5.650240 6.813789 41 H 3.851698 4.758451 4.989892 10.866997 4.388046 42 H 6.440685 5.643158 8.309040 15.042756 6.268500 43 H 6.087368 5.224849 7.451533 14.736332 6.100658 44 H 3.298209 3.921344 3.836607 10.758813 4.120712 45 H 2.632244 4.222280 2.760024 9.057141 3.833824 46 H 5.621394 7.067833 2.930450 9.561699 6.697457 47 H 6.656526 7.848231 3.440198 10.490453 7.715312 48 H 5.873795 6.775894 4.139891 11.263132 6.739766 11 12 13 14 15 11 C 0.000000 12 C 2.517151 0.000000 13 C 3.438820 1.552114 0.000000 14 C 4.716804 2.539822 1.566834 0.000000 15 C 5.868652 3.902881 2.550239 1.527093 0.000000 16 C 5.389478 2.902567 2.510911 1.499885 2.488130 17 C 7.039824 4.617359 4.768875 3.908145 4.725597 18 C 6.740591 4.288916 4.260196 3.663040 4.344465 19 C 10.864511 8.938955 8.956829 8.909092 9.207448 20 C 7.613569 5.296978 5.289728 4.922754 5.449664 21 C 8.621682 6.376113 6.556979 6.146261 6.739112 22 C 9.597237 7.464376 7.628473 7.342195 7.844365 23 C 9.686000 7.645616 7.657609 7.537411 7.888937 24 C 8.803428 6.775503 6.608450 6.583332 6.825350 25 C 7.733665 5.558421 5.342569 5.220374 5.525299 26 C 3.263196 2.522242 1.519228 2.532555 3.014654 27 C 3.917806 3.611564 2.534933 3.604495 3.639727 28 C 4.482450 4.747300 3.806706 4.751569 4.653045 29 C 4.531674 5.091687 4.347283 5.114903 5.134901 30 C 3.967567 4.384376 3.842120 4.426290 4.713865 31 C 3.289669 3.091158 2.552257 3.135441 3.692275 32 H 3.127495 4.463427 5.110702 6.636586 7.545700 33 H 1.081581 2.835431 3.704347 4.736255 5.905106 34 H 4.688150 2.640376 1.926348 2.497127 3.034259 35 H 4.669968 2.766132 2.167802 1.094291 2.151380 36 H 7.890705 5.547832 5.817127 4.944712 5.741877 37 H 8.794122 6.547502 6.857790 6.319858 7.023423 38 H 10.434423 8.342189 8.599424 8.277571 8.822646 39 H 9.112064 7.226957 6.944052 7.055922 7.164305 40 H 7.172229 5.041479 4.602224 4.585578 4.754756 41 H 4.408562 3.866904 2.734709 3.842161 3.752291 42 H 5.348828 6.139871 5.430876 6.164806 6.101303 43 H 4.459198 5.052223 4.689036 5.108101 5.451765 44 H 2.655541 1.091585 2.190790 2.685740 4.147411 45 H 3.291659 1.092556 2.171992 2.852695 4.224812 46 H 6.188495 4.194170 2.783261 2.165207 1.092317 47 H 6.767706 4.702190 3.506654 2.168643 1.092092 48 H 5.807399 4.235983 2.801416 2.168102 1.093025 16 17 18 19 20 16 C 0.000000 17 C 2.430248 0.000000 18 C 2.226310 1.375397 0.000000 19 C 7.731827 6.605923 5.692308 0.000000 20 C 3.589834 2.532833 1.463902 4.228457 0.000000 21 C 4.723296 3.010969 2.499549 3.713590 1.404400 22 C 5.977332 4.392316 3.769690 2.450263 2.425861 23 C 6.324514 5.207372 4.268826 1.423484 2.804973 24 C 5.535185 4.952429 3.760972 2.450399 2.426315 25 C 4.151495 3.776461 2.485007 3.714776 1.404026 26 C 3.848549 6.194021 5.748558 10.342830 6.778497 27 C 4.870355 7.223087 6.581086 10.636131 7.428567 28 C 6.119684 8.507092 7.930498 11.985966 8.809225 29 C 6.559041 8.934169 8.551972 13.003125 9.578161 30 C 5.845031 8.132143 7.936484 12.773856 9.091464 31 C 4.501499 6.765801 6.575397 11.508446 7.749884 32 H 7.057625 8.465333 7.745236 10.247589 8.090383 33 H 5.506709 7.177178 7.062687 11.572610 8.083791 34 H 2.492844 4.240445 3.241754 7.159709 3.854604 35 H 2.115965 4.248307 4.327766 9.800597 5.697314 36 H 3.489150 1.080454 2.218977 6.602399 2.938445 37 H 4.834485 2.705158 2.726599 4.579606 2.163533 38 H 6.867583 5.049443 4.643990 2.673178 3.409289 39 H 6.175836 5.897103 4.631525 2.673622 3.409992 40 H 3.766415 4.054815 2.685270 4.590647 2.151921 41 H 4.903868 7.157150 6.333093 9.908641 6.997662 42 H 7.622965 10.000792 9.630202 14.032478 10.652552 43 H 6.484420 8.671045 8.621610 13.644931 9.848503 44 H 3.073273 4.648148 4.640739 9.645458 5.809876 45 H 2.632750 3.881984 3.475535 7.965558 4.372882 46 H 2.766435 4.845110 4.173947 8.496587 5.039201 47 H 2.720840 4.593530 4.421127 9.380827 5.569296 48 H 3.440053 5.753320 5.396769 10.177501 6.493498 21 22 23 24 25 21 C 0.000000 22 C 1.383432 0.000000 23 C 2.412867 1.404818 0.000000 24 C 2.789744 2.428872 1.403377 0.000000 25 C 2.415722 2.789941 2.412926 1.384779 0.000000 26 C 8.066504 9.119005 9.079071 7.960242 6.736128 27 C 8.777034 9.702212 9.466651 8.233852 7.129791 28 C 10.157946 11.088261 10.836004 9.585380 8.501296 29 C 10.885489 11.914138 11.791548 10.600211 9.437116 30 C 10.330156 11.453692 11.491921 10.397518 9.151213 31 C 8.966408 10.109264 10.201817 9.156000 7.881559 32 H 9.045148 9.638512 9.364676 8.444049 7.768432 33 H 9.071305 10.141001 10.336505 9.485818 8.336625 34 H 5.207046 6.093312 5.916748 4.770272 3.579637 35 H 6.812118 8.080664 8.405200 7.536647 6.159452 36 H 2.898986 4.227939 5.275895 5.304018 4.312277 37 H 1.085312 2.131497 3.391170 3.874969 3.404502 38 H 2.146173 1.084611 2.159853 3.411023 3.874535 39 H 3.874537 3.411267 2.158444 1.084807 2.147700 40 H 3.397244 3.874429 3.397213 2.143016 1.084523 41 H 8.367372 9.179124 8.809625 7.521175 6.516767 42 H 11.965411 12.985695 12.838101 11.627825 10.484091 43 H 11.036057 12.210829 12.335216 11.290921 10.013814 44 H 6.785876 7.970814 8.311704 7.541134 6.278080 45 H 5.378003 6.443343 6.673316 5.896402 4.712747 46 H 6.390521 7.365719 7.241304 6.085195 4.867333 47 H 6.758028 7.899471 8.050943 7.088587 5.793086 48 H 7.801514 8.891910 8.882823 7.764120 6.493091 26 27 28 29 30 26 C 0.000000 27 C 1.395911 0.000000 28 C 2.408536 1.386701 0.000000 29 C 2.828127 2.431975 1.387171 0.000000 30 C 2.446395 2.789756 2.383274 1.390463 0.000000 31 C 1.394615 2.379106 2.720146 2.393232 1.385235 32 H 5.122066 5.027056 5.590078 6.199144 6.269530 33 H 3.363661 4.209481 4.616300 4.350597 3.523502 34 H 3.191042 3.608919 4.994994 5.877017 5.632775 35 H 2.729089 3.987789 4.933660 4.993997 4.059178 36 H 7.234443 8.290828 9.567609 9.957066 9.104315 37 H 8.369875 9.217471 10.579921 11.191406 10.513382 38 H 10.103270 10.732471 12.119136 12.912935 12.404815 39 H 8.185764 8.277162 9.581704 10.692027 10.629455 40 H 5.903285 6.178951 7.532989 8.523722 8.332998 41 H 2.149553 1.082668 2.147690 3.406715 3.872299 42 H 3.911747 3.407423 2.148612 1.083847 2.164002 43 H 3.412932 3.873064 3.381107 2.164106 1.083880 44 H 2.885445 4.170404 5.143441 5.205544 4.242865 45 H 3.452538 4.433128 5.667170 6.125918 5.459438 46 H 3.377161 3.686520 4.797562 5.539629 5.341416 47 H 4.009495 4.686410 5.609416 5.969784 5.457501 48 H 2.667931 3.113545 3.882688 4.269888 3.954292 31 32 33 34 35 31 C 0.000000 32 H 5.756154 0.000000 33 H 2.941865 4.162191 0.000000 34 H 4.428611 5.337488 5.241098 0.000000 35 H 2.805288 7.023885 4.440520 3.509063 0.000000 36 H 7.741859 9.299544 7.997259 5.278734 5.188466 37 H 9.132348 9.490862 9.140592 5.751824 6.833749 38 H 11.046458 10.475020 10.955805 7.127026 8.955042 39 H 9.459663 8.455481 9.862989 5.032313 8.070592 40 H 7.118934 7.207246 7.791345 2.747409 5.605679 41 H 3.368737 4.900134 4.901501 3.173917 4.474044 42 H 3.387813 6.873844 5.116643 6.931094 5.997604 43 H 2.136839 6.985905 3.786758 6.552795 4.541430 44 H 2.962040 5.170708 2.554479 3.553075 2.470244 45 H 4.143544 4.704790 3.721194 2.416569 3.255634 46 H 4.348860 7.418221 6.402447 2.588428 3.061530 47 H 4.483467 8.572116 6.712593 3.872877 2.507836 48 H 3.172918 7.571113 5.766149 3.673467 2.479363 36 37 38 39 40 36 H 0.000000 37 H 2.232493 0.000000 38 H 4.674269 2.455921 0.000000 39 H 6.327060 4.959741 4.306248 0.000000 40 H 4.796294 4.300602 4.959034 2.474097 0.000000 41 H 8.231421 8.919758 10.232827 7.459101 5.515169 42 H 11.018956 12.274202 13.988969 11.681647 9.552209 43 H 9.588059 11.133491 13.128082 11.577621 9.242080 44 H 5.495420 6.790164 8.783478 8.084614 5.847112 45 H 4.766884 5.557558 7.296800 6.426911 4.345220 46 H 5.875110 6.832147 8.388966 6.310892 3.994869 47 H 5.511517 6.948272 8.824865 7.504199 5.144054 48 H 6.767930 8.091828 9.882680 8.022204 5.651722 41 42 43 44 45 41 H 0.000000 42 H 4.290618 0.000000 43 H 4.955698 2.523170 0.000000 44 H 4.634668 6.214766 4.701959 0.000000 45 H 4.477744 7.183634 6.130383 1.770389 0.000000 46 H 3.478282 6.500756 6.194049 4.678630 4.363188 47 H 4.824075 6.884590 6.066514 4.791403 4.925493 48 H 3.415752 5.169924 4.694624 4.428862 4.785725 46 47 48 46 H 0.000000 47 H 1.772988 0.000000 48 H 1.771891 1.770247 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): 0.2426935 0.0694205 0.0647499 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 3125.3300194567 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-12668.chk" B after Tr= -0.005708 0.000082 0.002527 Rot= 1.000000 0.000203 0.000323 0.000419 Ang= 0.06 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39530700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2777. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1659 1383. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2777. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2229 209. Error on total polarization charges = 0.00862 SCF Done: E(RM06L) = -1795.28589355 A.U. after 11 cycles NFock= 11 Conv=0.90D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000088198 -0.000138296 -0.000282835 2 9 -0.000132136 0.000255769 -0.000088905 3 9 0.000015338 -0.000018194 -0.000079206 4 8 0.000269172 0.000608055 -0.000536582 5 7 -0.000085146 -0.000192366 0.000328057 6 7 0.000098275 -0.000043870 0.000302461 7 7 -0.000005697 -0.000227611 0.000056549 8 7 -0.000432113 0.000220146 0.000117895 9 7 -0.000339577 0.000341116 -0.000192175 10 6 -0.000367926 0.000250023 -0.000428126 11 6 0.000225627 -0.000253352 0.000192258 12 6 0.000362908 -0.000284257 -0.000446396 13 6 -0.000610844 -0.000116602 -0.000040178 14 6 0.000919965 0.000507655 0.000252550 15 6 -0.000251444 -0.000127603 0.000144257 16 6 -0.000200394 -0.000096440 -0.000015324 17 6 0.000025091 -0.000133722 -0.000130815 18 6 0.000230982 -0.000198502 0.000244567 19 6 0.000660546 -0.000662839 0.000336083 20 6 0.000175751 -0.000059987 -0.000010110 21 6 0.000205786 -0.000109055 -0.000361559 22 6 0.000221035 0.000007019 -0.000490696 23 6 -0.000191825 0.000173068 0.000106191 24 6 -0.000339285 0.000120193 0.000298059 25 6 -0.000408463 0.000170270 0.000130200 26 6 0.000211526 -0.000432922 -0.000172134 27 6 0.000085164 -0.000102619 0.000215744 28 6 -0.000434012 0.000270281 0.000132256 29 6 0.000518484 -0.000216296 -0.000247427 30 6 -0.000079908 -0.000067477 0.000351864 31 6 -0.000187414 0.000203221 -0.000153391 32 1 0.000053063 0.000042619 0.000033563 33 1 -0.000065981 0.000280058 -0.000193855 34 1 -0.000139223 -0.000261484 0.000159194 35 1 -0.000017738 0.000201890 0.000041721 36 1 0.000048502 0.000066568 0.000027049 37 1 -0.000111180 0.000103410 0.000042750 38 1 0.000100321 -0.000053256 0.000065236 39 1 0.000017605 -0.000019331 0.000076476 40 1 0.000002733 0.000015891 -0.000021172 41 1 -0.000024210 0.000076379 0.000120736 42 1 -0.000013653 0.000000123 0.000059682 43 1 -0.000061942 0.000030121 -0.000023091 44 1 -0.000164303 0.000165110 -0.000065404 45 1 0.000137624 -0.000145231 0.000121443 46 1 0.000055498 0.000052520 -0.000002952 47 1 -0.000089702 -0.000151517 0.000021805 48 1 0.000024925 -0.000048676 0.000003684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000919965 RMS 0.000240772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000747094 RMS 0.000164507 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 10 11 12 13 14 15 DE= -4.27D-05 DEPred=-3.45D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 2.83D-01 DXNew= 6.0000D-01 8.4953D-01 Trust test= 1.24D+00 RLast= 2.83D-01 DXMaxT set to 6.00D-01 ITU= 1 1 -1 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00000 0.00225 0.00341 0.00445 0.00649 Eigenvalues --- 0.00911 0.01032 0.01209 0.01406 0.01615 Eigenvalues --- 0.01665 0.01746 0.01810 0.01925 0.01966 Eigenvalues --- 0.02050 0.02068 0.02127 0.02133 0.02156 Eigenvalues --- 0.02171 0.02174 0.02190 0.02201 0.02209 Eigenvalues --- 0.02217 0.02228 0.02231 0.02238 0.02255 Eigenvalues --- 0.02257 0.02266 0.02419 0.02440 0.02490 Eigenvalues --- 0.02650 0.02960 0.04409 0.04497 0.05032 Eigenvalues --- 0.05367 0.05429 0.05606 0.05626 0.05944 Eigenvalues --- 0.06305 0.07155 0.07833 0.09589 0.12598 Eigenvalues --- 0.15018 0.15810 0.15954 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16019 0.16032 0.16095 0.16158 0.16668 Eigenvalues --- 0.18699 0.19041 0.20006 0.21668 0.22021 Eigenvalues --- 0.22390 0.22867 0.23274 0.23452 0.23631 Eigenvalues --- 0.23757 0.24537 0.24882 0.24921 0.24989 Eigenvalues --- 0.25001 0.25059 0.25231 0.25535 0.26041 Eigenvalues --- 0.27935 0.29421 0.29516 0.29981 0.30838 Eigenvalues --- 0.33067 0.33494 0.34362 0.34436 0.34487 Eigenvalues --- 0.34544 0.34569 0.34818 0.35243 0.35369 Eigenvalues --- 0.35395 0.35446 0.35478 0.35527 0.35630 Eigenvalues --- 0.35700 0.35936 0.36107 0.36562 0.37798 Eigenvalues --- 0.38048 0.40238 0.41440 0.42270 0.42322 Eigenvalues --- 0.43105 0.43881 0.44547 0.45166 0.46490 Eigenvalues --- 0.46635 0.46705 0.46940 0.47215 0.47465 Eigenvalues --- 0.47940 0.48592 0.49222 0.51413 0.51965 Eigenvalues --- 0.52584 0.53457 0.55151 0.58304 0.62762 Eigenvalues --- 0.64815 1.18727 3.33679 Eigenvalue 1 is 2.51D-06 Eigenvector: D16 D14 D15 D19 D17 1 -0.30764 -0.30212 -0.30068 -0.22487 -0.21935 D18 D7 D6 D2 A85 1 -0.21791 -0.21060 -0.19346 0.17686 0.17168 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-3.32937996D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50130 1.10977 0.01768 -0.09215 -0.18403 RFO-DIIS coefs: 0.02845 -0.38102 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02062823 RMS(Int)= 0.00019229 Iteration 2 RMS(Cart)= 0.00029143 RMS(Int)= 0.00001202 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29445 -0.00026 -0.00013 0.00006 -0.00007 3.29438 R2 3.23617 0.00011 0.00000 0.00000 0.00000 3.23617 R3 2.57201 0.00013 0.00011 0.00015 0.00026 2.57228 R4 2.54560 0.00006 0.00019 -0.00018 0.00001 2.54561 R5 2.66315 -0.00016 0.00018 -0.00020 -0.00002 2.66313 R6 1.83923 0.00028 -0.00005 -0.00008 -0.00013 1.83910 R7 2.56700 0.00006 -0.00016 0.00009 -0.00006 2.56693 R8 2.55067 0.00005 -0.00018 0.00018 0.00001 2.55068 R9 2.73219 -0.00026 0.00000 -0.00018 -0.00018 2.73201 R10 2.50669 0.00016 -0.00000 0.00010 0.00009 2.50678 R11 2.56972 -0.00036 0.00031 -0.00020 0.00009 2.56981 R12 2.49968 -0.00026 0.00014 -0.00011 0.00003 2.49971 R13 2.47053 -0.00009 0.00020 -0.00008 0.00013 2.47066 R14 2.60571 0.00001 -0.00004 0.00004 -0.00001 2.60571 R15 2.20975 -0.00049 0.00011 -0.00006 0.00005 2.20980 R16 2.04336 0.00006 -0.00005 0.00005 -0.00000 2.04336 R17 2.04389 0.00022 -0.00019 0.00010 -0.00008 2.04381 R18 2.93307 -0.00038 0.00028 0.00029 0.00057 2.93364 R19 2.06280 0.00023 -0.00013 -0.00006 -0.00019 2.06261 R20 2.06463 0.00018 -0.00004 0.00007 0.00003 2.06466 R21 2.96089 -0.00037 0.00095 -0.00013 0.00083 2.96171 R22 2.87092 -0.00012 -0.00036 0.00022 -0.00014 2.87079 R23 2.88579 0.00012 -0.00033 0.00003 -0.00030 2.88549 R24 2.83437 0.00004 -0.00005 0.00005 0.00000 2.83437 R25 2.06791 0.00012 0.00008 -0.00002 0.00005 2.06797 R26 2.06418 0.00001 -0.00006 0.00001 -0.00005 2.06413 R27 2.06375 0.00016 -0.00002 -0.00003 -0.00005 2.06371 R28 2.06552 -0.00002 -0.00007 0.00006 -0.00001 2.06551 R29 2.59912 -0.00005 0.00002 -0.00000 0.00001 2.59914 R30 2.04176 -0.00001 -0.00004 0.00003 -0.00001 2.04175 R31 2.76637 -0.00004 0.00015 -0.00007 0.00008 2.76645 R32 2.69000 0.00044 -0.00015 0.00004 -0.00011 2.68988 R33 2.65393 -0.00030 0.00004 0.00001 0.00005 2.65398 R34 2.65323 -0.00047 0.00010 0.00002 0.00013 2.65335 R35 2.61431 0.00010 0.00012 -0.00011 0.00001 2.61432 R36 2.05094 0.00015 -0.00010 0.00005 -0.00005 2.05089 R37 2.65472 -0.00037 0.00004 0.00005 0.00009 2.65481 R38 2.04962 0.00005 -0.00009 0.00006 -0.00003 2.04959 R39 2.65200 -0.00027 0.00006 -0.00001 0.00005 2.65205 R40 2.61685 0.00015 0.00007 -0.00008 -0.00002 2.61684 R41 2.04999 -0.00001 -0.00007 0.00006 -0.00001 2.04998 R42 2.04945 0.00002 -0.00002 0.00001 -0.00001 2.04944 R43 2.63789 -0.00027 0.00008 -0.00010 -0.00002 2.63787 R44 2.63544 0.00048 -0.00049 0.00024 -0.00025 2.63519 R45 2.62048 -0.00005 -0.00006 0.00009 0.00004 2.62052 R46 2.04595 -0.00002 0.00002 0.00002 0.00004 2.04599 R47 2.62137 -0.00034 0.00014 -0.00007 0.00007 2.62144 R48 2.62759 0.00027 -0.00012 0.00006 -0.00007 2.62753 R49 2.04817 -0.00006 0.00004 -0.00001 0.00002 2.04820 R50 2.61772 -0.00013 0.00003 -0.00009 -0.00006 2.61766 R51 2.04824 0.00007 -0.00004 0.00002 -0.00002 2.04821 A1 1.55977 0.00003 -0.00005 0.00007 0.00003 1.55980 A2 1.85815 -0.00003 0.00007 -0.00025 -0.00018 1.85797 A3 1.91566 -0.00004 0.00033 -0.00019 0.00010 1.91577 A4 2.12115 0.00027 0.00111 0.00000 0.00103 2.12218 A5 2.24084 -0.00023 -0.00141 0.00009 -0.00139 2.23945 A6 1.77481 -0.00019 -0.00029 0.00027 0.00000 1.77482 A7 1.77881 0.00002 -0.00030 0.00039 0.00008 1.77889 A8 1.95339 0.00026 -0.00006 -0.00004 -0.00009 1.95330 A9 2.02317 0.00014 0.00026 -0.00035 -0.00009 2.02307 A10 2.11365 -0.00006 -0.00010 0.00011 0.00001 2.11366 A11 2.14634 -0.00009 -0.00015 0.00023 0.00008 2.14642 A12 1.93224 0.00006 0.00001 -0.00011 -0.00009 1.93215 A13 2.13337 0.00024 -0.00094 0.00036 -0.00059 2.13278 A14 2.21744 -0.00030 0.00091 -0.00022 0.00067 2.21810 A15 1.96931 0.00015 0.00075 0.00043 0.00117 1.97047 A16 1.87666 -0.00008 -0.00196 0.00008 -0.00186 1.87479 A17 1.88734 -0.00005 0.00187 0.00014 0.00201 1.88935 A18 1.93245 -0.00007 0.00037 -0.00021 0.00016 1.93262 A19 1.90573 -0.00004 -0.00078 -0.00015 -0.00097 1.90475 A20 1.89023 0.00009 -0.00022 -0.00032 -0.00052 1.88971 A21 1.91891 0.00002 0.00026 0.00009 0.00034 1.91925 A22 1.92362 0.00023 -0.00057 0.00000 -0.00056 1.92306 A23 1.86624 -0.00036 0.00046 -0.00053 -0.00010 1.86614 A24 1.90310 -0.00025 -0.00050 -0.00025 -0.00075 1.90235 A25 1.92701 0.00018 0.00117 0.00057 0.00173 1.92874 A26 1.92490 0.00019 -0.00077 0.00012 -0.00064 1.92427 A27 1.93772 0.00010 -0.00016 0.00013 -0.00002 1.93770 A28 1.91817 0.00053 -0.00172 0.00035 -0.00137 1.91680 A29 1.88105 -0.00022 0.00012 -0.00015 -0.00003 1.88102 A30 1.92972 -0.00051 0.00105 -0.00021 0.00084 1.93056 A31 1.90584 0.00018 0.00013 0.00006 0.00018 1.90603 A32 1.89002 -0.00006 0.00060 -0.00020 0.00039 1.89041 A33 1.92686 -0.00011 0.00059 -0.00030 0.00029 1.92715 A34 1.93187 0.00010 -0.00023 0.00005 -0.00018 1.93168 A35 1.93014 0.00007 -0.00040 0.00024 -0.00016 1.92998 A36 1.89396 -0.00000 -0.00004 0.00002 -0.00002 1.89395 A37 1.89106 -0.00002 0.00012 -0.00009 0.00003 1.89109 A38 1.88878 -0.00003 -0.00003 0.00008 0.00004 1.88882 A39 1.98741 -0.00010 0.00007 -0.00003 0.00003 1.98744 A40 2.14205 -0.00018 0.00063 -0.00002 0.00059 2.14264 A41 2.15364 0.00028 -0.00068 0.00004 -0.00066 2.15298 A42 1.93173 0.00007 0.00009 -0.00013 -0.00004 1.93169 A43 2.10221 -0.00001 -0.00011 0.00011 -0.00001 2.10220 A44 2.24903 -0.00005 0.00002 0.00003 0.00005 2.24908 A45 1.99246 -0.00026 -0.00005 0.00012 0.00007 1.99253 A46 2.08742 0.00019 -0.00011 0.00003 -0.00008 2.08734 A47 2.20329 0.00007 0.00016 -0.00015 0.00001 2.20329 A48 2.11601 0.00004 0.00008 -0.00004 0.00004 2.11605 A49 2.09597 0.00012 -0.00010 -0.00000 -0.00010 2.09587 A50 2.07120 -0.00016 0.00002 0.00005 0.00006 2.07126 A51 2.11102 0.00008 0.00000 -0.00003 -0.00003 2.11099 A52 2.09683 -0.00006 -0.00006 0.00008 0.00002 2.09684 A53 2.07529 -0.00002 0.00006 -0.00005 0.00002 2.07530 A54 2.09174 0.00018 -0.00012 0.00004 -0.00008 2.09166 A55 2.10030 0.00003 -0.00005 0.00001 -0.00004 2.10026 A56 2.09114 -0.00022 0.00016 -0.00005 0.00012 2.09125 A57 2.09562 0.00023 -0.00009 0.00001 -0.00008 2.09554 A58 2.09758 0.00013 -0.00013 0.00004 -0.00008 2.09749 A59 2.08999 -0.00036 0.00021 -0.00005 0.00016 2.09015 A60 2.09195 0.00024 -0.00018 0.00006 -0.00012 2.09183 A61 2.09069 -0.00020 0.00009 -0.00002 0.00007 2.09075 A62 2.10055 -0.00003 0.00009 -0.00004 0.00005 2.10060 A63 2.11046 0.00002 0.00007 -0.00006 0.00001 2.11047 A64 2.07951 -0.00002 -0.00017 0.00006 -0.00011 2.07940 A65 2.09320 -0.00000 0.00010 0.00000 0.00010 2.09330 A66 2.10766 -0.00075 0.00063 -0.00042 0.00019 2.10786 A67 2.13362 0.00067 -0.00050 0.00044 -0.00007 2.13355 A68 2.04175 0.00008 -0.00006 -0.00002 -0.00009 2.04166 A69 2.09256 -0.00002 -0.00008 0.00007 -0.00001 2.09254 A70 2.09002 -0.00011 0.00030 -0.00029 0.00000 2.09002 A71 2.10061 0.00012 -0.00021 0.00023 0.00001 2.10062 A72 2.06984 -0.00002 -0.00009 0.00008 -0.00001 2.06983 A73 2.07525 -0.00013 0.00007 -0.00002 0.00004 2.07529 A74 2.13810 0.00015 0.00003 -0.00006 -0.00003 2.13806 A75 2.06281 -0.00006 0.00001 0.00005 0.00005 2.06286 A76 2.09981 0.00005 0.00003 -0.00009 -0.00006 2.09975 A77 2.12055 0.00002 -0.00003 0.00004 0.00001 2.12056 A78 2.07923 0.00008 -0.00021 0.00003 -0.00018 2.07904 A79 2.12068 -0.00004 0.00004 -0.00000 0.00004 2.12071 A80 2.08327 -0.00005 0.00017 -0.00003 0.00014 2.08341 A81 2.07621 0.00044 -0.00073 0.00030 -0.00043 2.07578 A82 2.05482 -0.00021 0.00040 -0.00025 0.00014 2.05496 A83 2.15191 -0.00023 0.00032 -0.00005 0.00027 2.15218 A84 3.14394 -0.00027 0.00100 -0.00034 0.00066 3.14459 A85 3.14505 -0.00019 -0.00316 -0.00326 -0.00642 3.13863 D1 -0.00106 0.00002 -0.00041 0.00019 -0.00022 -0.00128 D2 -3.12883 -0.00007 0.00198 0.00084 0.00282 -3.12601 D3 0.00465 -0.00001 0.00040 -0.00002 0.00038 0.00503 D4 -3.11643 -0.00005 0.00060 -0.00038 0.00022 -3.11621 D5 1.22126 0.00005 -0.00126 0.00056 -0.00070 1.22056 D6 -0.87712 0.00021 -0.00044 0.00081 0.00038 -0.87675 D7 -2.96958 0.00006 0.00053 0.00098 0.00152 -2.96806 D8 0.01072 -0.00007 0.00061 -0.00053 0.00009 0.01081 D9 3.04841 -0.00013 -0.00087 -0.00143 -0.00239 3.04602 D10 -0.01301 0.00007 -0.00046 0.00052 0.00005 -0.01295 D11 -3.13779 0.00000 0.00162 -0.00077 0.00085 -3.13694 D12 -3.04157 0.00009 0.00111 0.00150 0.00256 -3.03901 D13 0.11682 0.00002 0.00318 0.00022 0.00336 0.12018 D14 -1.33700 -0.00007 0.02069 0.00078 0.02145 -1.31555 D15 2.81023 -0.00003 0.02110 0.00071 0.02180 2.83204 D16 0.77271 -0.00006 0.02136 0.00097 0.02236 0.79507 D17 1.67973 -0.00012 0.01894 -0.00031 0.01861 1.69834 D18 -0.45621 -0.00007 0.01935 -0.00039 0.01896 -0.43726 D19 -2.49374 -0.00011 0.01961 -0.00013 0.01951 -2.47423 D20 -0.00550 0.00005 -0.00060 0.00040 -0.00021 -0.00571 D21 3.12816 -0.00002 -0.00008 -0.00027 -0.00034 3.12782 D22 -0.00188 -0.00001 0.00035 -0.00011 0.00025 -0.00163 D23 -3.13537 0.00006 -0.00019 0.00057 0.00038 -3.13499 D24 0.00880 -0.00004 0.00008 -0.00024 -0.00017 0.00863 D25 3.13258 0.00004 -0.00212 0.00113 -0.00103 3.13155 D26 -0.00287 -0.00002 0.00029 -0.00030 -0.00000 -0.00287 D27 3.12480 0.00006 -0.00212 -0.00095 -0.00306 3.12174 D28 0.00664 0.00001 0.00003 0.00028 0.00031 0.00694 D29 3.14159 0.00002 0.00085 0.00012 0.00097 -3.14062 D30 1.22993 -0.00014 0.02210 -0.00042 0.02168 1.25161 D31 -2.94248 -0.00000 0.02125 -0.00052 0.02072 -2.92176 D32 -0.82508 0.00019 0.02072 -0.00017 0.02054 -0.80454 D33 -2.94891 -0.00018 0.02037 -0.00017 0.02020 -2.92871 D34 -0.83814 -0.00005 0.01951 -0.00026 0.01925 -0.81890 D35 1.27926 0.00014 0.01899 0.00009 0.01907 1.29833 D36 -0.86927 -0.00015 0.01982 -0.00078 0.01905 -0.85022 D37 1.24150 -0.00001 0.01897 -0.00088 0.01809 1.25959 D38 -2.92428 0.00018 0.01844 -0.00053 0.01791 -2.90637 D39 -0.98694 0.00023 0.00236 0.00113 0.00349 -0.98346 D40 1.15354 0.00001 0.00239 0.00120 0.00359 1.15713 D41 -3.07344 0.00010 0.00222 0.00107 0.00329 -3.07015 D42 -3.09483 0.00023 0.00272 0.00118 0.00389 -3.09093 D43 -0.95435 0.00001 0.00276 0.00124 0.00400 -0.95035 D44 1.10186 0.00010 0.00258 0.00112 0.00370 1.10556 D45 1.06967 0.00004 0.00208 0.00055 0.00264 1.07230 D46 -3.07303 -0.00018 0.00212 0.00062 0.00274 -3.07029 D47 -1.01683 -0.00009 0.00194 0.00049 0.00244 -1.01439 D48 0.02257 0.00006 0.00300 0.00037 0.00338 0.02595 D49 -3.09961 0.00015 0.00073 0.00061 0.00134 -3.09827 D50 2.10971 -0.00004 0.00421 0.00048 0.00470 2.11441 D51 -1.01247 0.00005 0.00193 0.00072 0.00266 -1.00981 D52 -2.06906 -0.00010 0.00385 0.00062 0.00447 -2.06459 D53 1.09194 -0.00002 0.00157 0.00086 0.00243 1.09437 D54 1.03015 0.00013 0.00216 -0.00053 0.00163 1.03178 D55 3.12757 0.00012 0.00235 -0.00066 0.00168 3.12925 D56 -1.06254 0.00019 0.00188 -0.00037 0.00151 -1.06103 D57 -1.10364 -0.00025 0.00372 -0.00092 0.00281 -1.10083 D58 0.99379 -0.00027 0.00391 -0.00105 0.00286 0.99665 D59 3.08687 -0.00020 0.00344 -0.00076 0.00268 3.08955 D60 3.10176 0.00002 0.00229 -0.00059 0.00170 3.10346 D61 -1.08400 0.00001 0.00248 -0.00072 0.00175 -1.08225 D62 1.00908 0.00008 0.00201 -0.00043 0.00158 1.01066 D63 2.21894 0.00009 -0.00775 -0.00039 -0.00814 2.21080 D64 -0.90752 -0.00001 -0.00513 0.00032 -0.00481 -0.91233 D65 -1.91905 0.00022 -0.00839 -0.00013 -0.00853 -1.92758 D66 1.23768 0.00013 -0.00577 0.00058 -0.00520 1.23248 D67 0.16830 0.00010 -0.00727 -0.00030 -0.00756 0.16074 D68 -2.95816 0.00000 -0.00465 0.00041 -0.00423 -2.96239 D69 -0.00734 0.00000 -0.00033 -0.00013 -0.00047 -0.00781 D70 3.14141 0.00000 -0.00122 0.00004 -0.00119 3.14022 D71 3.11154 0.00005 -0.00055 0.00026 -0.00029 3.11124 D72 -0.02290 0.00004 -0.00144 0.00043 -0.00101 -0.02391 D73 3.01000 -0.00001 0.00051 -0.00108 -0.00057 3.00943 D74 -0.13099 -0.00002 0.00139 -0.00121 0.00017 -0.13082 D75 -0.13911 -0.00001 0.00144 -0.00126 0.00018 -0.13892 D76 3.00309 -0.00002 0.00232 -0.00139 0.00093 3.00402 D77 3.13860 -0.00001 0.00123 -0.00033 0.00090 3.13950 D78 -0.01332 -0.00003 0.00134 -0.00060 0.00074 -0.01258 D79 -0.00359 -0.00000 0.00037 -0.00020 0.00017 -0.00342 D80 3.12767 -0.00002 0.00048 -0.00047 0.00001 3.12768 D81 -3.14036 0.00002 -0.00135 0.00037 -0.00098 -3.14133 D82 -0.00465 0.00002 -0.00102 0.00033 -0.00069 -0.00534 D83 0.00183 0.00001 -0.00050 0.00025 -0.00025 0.00157 D84 3.13753 0.00001 -0.00017 0.00020 0.00003 3.13757 D85 0.00299 -0.00001 0.00003 -0.00007 -0.00004 0.00296 D86 3.13941 -0.00001 -0.00008 0.00000 -0.00008 3.13933 D87 -3.12839 0.00001 -0.00007 0.00019 0.00012 -3.12827 D88 0.00802 0.00001 -0.00018 0.00026 0.00008 0.00810 D89 3.13974 0.00002 -0.00033 0.00038 0.00005 3.13980 D90 -0.00061 0.00002 -0.00032 0.00031 -0.00001 -0.00062 D91 0.00330 0.00001 -0.00022 0.00031 0.00009 0.00340 D92 -3.13705 0.00001 -0.00021 0.00023 0.00003 -3.13702 D93 -3.14147 -0.00001 0.00020 -0.00034 -0.00014 3.14157 D94 0.00197 -0.00001 0.00012 -0.00024 -0.00012 0.00185 D95 -0.00112 -0.00001 0.00019 -0.00027 -0.00007 -0.00120 D96 -3.14086 -0.00001 0.00010 -0.00016 -0.00006 -3.14093 D97 0.00049 -0.00000 0.00022 -0.00001 0.00021 0.00070 D98 -3.13517 0.00000 -0.00011 0.00003 -0.00008 -3.13525 D99 3.14022 -0.00001 0.00031 -0.00012 0.00019 3.14042 D100 0.00456 -0.00000 -0.00002 -0.00007 -0.00009 0.00447 D101 -3.12783 0.00003 -0.00264 0.00034 -0.00231 -3.13014 D102 0.01136 0.00001 -0.00164 -0.00022 -0.00186 0.00950 D103 -0.00466 -0.00004 -0.00050 0.00012 -0.00038 -0.00504 D104 3.13453 -0.00007 0.00051 -0.00044 0.00007 3.13460 D105 0.01027 0.00001 0.00358 -0.00030 0.00327 0.01353 D106 3.12745 -0.00006 0.00294 -0.00074 0.00219 3.12964 D107 -3.11261 0.00010 0.00137 -0.00006 0.00130 -3.11131 D108 0.00457 0.00004 0.00072 -0.00050 0.00023 0.00480 D109 -3.14135 0.00002 0.00014 0.00004 0.00019 -3.14117 D110 0.00052 0.00002 -0.00026 0.00032 0.00006 0.00058 D111 0.00266 0.00005 -0.00087 0.00060 -0.00027 0.00239 D112 -3.13866 0.00005 -0.00128 0.00088 -0.00040 -3.13905 D113 -3.13734 0.00001 0.00040 -0.00010 0.00030 -3.13704 D114 -0.00047 -0.00001 -0.00011 -0.00002 -0.00013 -0.00061 D115 0.00397 0.00001 0.00081 -0.00038 0.00043 0.00440 D116 3.14084 -0.00001 0.00030 -0.00030 -0.00000 3.14084 D117 -0.00409 -0.00001 -0.00058 0.00001 -0.00058 -0.00466 D118 3.13238 -0.00002 -0.00088 0.00013 -0.00075 3.13163 D119 -3.14089 0.00001 -0.00006 -0.00008 -0.00014 -3.14103 D120 -0.00442 -0.00000 -0.00036 0.00005 -0.00031 -0.00474 D121 3.11729 -0.00006 -0.00082 0.00002 -0.00081 3.11648 D122 -0.00017 -0.00001 -0.00018 0.00044 0.00026 0.00009 D123 -0.01929 -0.00005 -0.00053 -0.00011 -0.00064 -0.01993 D124 -3.13675 -0.00000 0.00011 0.00032 0.00043 -3.13632 Item Value Threshold Converged? Maximum Force 0.000747 0.000002 NO RMS Force 0.000165 0.000001 NO Maximum Displacement 0.143634 0.000006 NO RMS Displacement 0.020666 0.000004 NO Predicted change in Energy=-2.056454D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.848786 8.202638 6.754260 2 9 0 -1.783507 10.934650 3.001187 3 9 0 2.406592 9.334982 -0.055676 4 8 0 1.199899 8.322859 4.477308 5 7 0 1.060986 11.309792 4.946385 6 7 0 2.366211 11.093441 5.254168 7 7 0 2.118634 13.045169 4.107377 8 7 0 -0.463984 7.279590 6.522032 9 7 0 3.512792 3.888716 12.079344 10 6 0 2.946978 12.165097 4.730761 11 6 0 0.939430 12.465494 4.259775 12 6 0 0.043334 10.321331 5.224643 13 6 0 0.070980 9.129447 4.230338 14 6 0 -1.241401 8.290328 4.403187 15 6 0 -1.230281 7.062804 3.495116 16 6 0 -1.400124 7.884108 5.838265 17 6 0 -2.122861 7.469873 8.121290 18 6 0 -0.851226 7.038722 7.823316 19 6 0 2.765120 4.424257 11.357109 20 6 0 0.072462 6.368553 8.740268 21 6 0 -0.220261 6.245856 10.108359 22 6 0 0.655872 5.609161 10.969121 23 6 0 1.859213 5.078370 10.475288 24 6 0 2.164664 5.196895 9.110664 25 6 0 1.278487 5.834544 8.258794 26 6 0 0.190026 9.631092 2.801348 27 6 0 1.262875 9.245130 1.996012 28 6 0 1.360774 9.724814 0.698588 29 6 0 0.424063 10.588961 0.150711 30 6 0 -0.646446 10.986138 0.944155 31 6 0 -0.740754 10.504285 2.239421 32 1 0 4.014491 12.317286 4.811156 33 1 0 -0.017804 12.834373 3.917209 34 1 0 1.040415 7.878616 5.328397 35 1 0 -2.085877 8.931240 4.131841 36 1 0 -2.669013 7.380415 9.049237 37 1 0 -1.139661 6.661283 10.508314 38 1 0 0.420748 5.521892 12.024323 39 1 0 3.093412 4.786687 8.728626 40 1 0 1.510418 5.921713 7.202961 41 1 0 2.015531 8.573549 2.389338 42 1 0 0.536008 10.942644 -0.867684 43 1 0 -1.404254 11.666752 0.573669 44 1 0 -0.922475 10.828811 5.192701 45 1 0 0.199473 9.945533 6.238602 46 1 0 -0.371559 6.427581 3.723563 47 1 0 -2.141325 6.475735 3.629138 48 1 0 -1.167649 7.361802 2.445654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.762800 0.000000 3 F 8.676199 5.427732 0.000000 4 O 4.646592 4.230969 4.798796 0.000000 5 N 5.311227 3.466362 5.543568 3.026731 0.000000 6 N 6.148432 4.724542 5.593590 3.104823 1.358363 7 N 7.425050 4.572161 5.583853 4.825053 2.198656 8 N 2.567728 5.243754 7.465325 2.835104 4.588107 9 N 9.350728 12.653415 13.347067 9.099563 10.581249 10 C 7.306608 5.184874 5.586730 4.228395 2.082069 11 C 6.224547 3.367776 5.529537 4.156512 1.349762 12 C 3.897813 2.942324 5.868529 2.426941 1.445717 13 C 3.969155 2.865081 4.885411 1.409269 2.499348 14 C 2.849373 3.041697 5.854964 2.442641 3.835780 15 C 3.813240 3.942235 5.567563 2.908301 5.039146 16 C 1.743310 4.183516 7.164821 2.967293 4.311360 17 C 1.712508 6.191551 9.531912 5.004690 5.912857 18 C 2.547122 6.268998 8.829761 4.129393 5.493207 19 C 8.184028 11.528081 12.429618 8.061058 9.560964 20 C 3.980174 7.565111 9.571650 4.823199 6.307659 21 C 4.689150 8.656814 10.943064 6.167619 7.343774 22 C 6.064141 9.889357 11.768301 7.057178 8.302690 23 C 6.765527 10.169937 11.371876 6.851071 8.368785 24 C 6.302524 9.264750 10.060023 5.671896 7.478424 25 C 4.990578 7.939101 9.091539 4.527419 6.402944 26 C 5.186557 2.373612 3.628144 2.353755 2.859683 27 C 6.374439 3.625645 2.350656 2.647901 3.606701 28 C 7.530510 4.080707 1.347078 4.033619 4.543766 29 C 7.746802 3.621889 2.354885 4.945360 4.891192 30 C 6.808487 2.350945 3.612066 4.794290 4.363247 31 C 5.488639 1.361190 4.067004 3.678708 3.350039 32 H 8.234717 6.229322 5.930053 4.897840 3.123544 33 H 6.125055 2.750592 5.822993 4.706408 2.132449 34 H 4.154992 4.767577 5.742446 0.973211 3.452438 35 H 2.826654 2.320228 6.154720 3.359434 4.027870 36 H 2.444441 7.070758 10.605731 6.062938 6.796050 37 H 4.403386 8.662168 11.459601 6.678878 7.575390 38 H 6.756465 10.750520 12.822230 8.087640 9.165528 39 H 7.132781 9.715212 9.915778 5.844964 7.809417 40 H 4.940305 7.323550 8.071018 3.645697 5.858798 41 H 6.546121 4.514627 2.590521 2.255598 3.864800 42 H 8.778297 4.510917 2.596732 5.989404 5.849256 43 H 7.230938 2.563718 4.511738 5.762086 5.032442 44 H 3.611915 2.356971 6.392156 3.360960 2.055755 45 H 3.549010 3.923190 6.697915 2.595395 2.067179 46 H 4.297977 4.777981 5.518491 2.574818 5.232921 47 H 3.639929 4.517109 6.514344 3.910887 5.946262 48 H 4.700778 3.667852 4.788036 3.264435 5.177557 6 7 8 9 10 6 N 0.000000 7 N 2.277205 0.000000 8 N 4.915583 6.763312 0.000000 9 N 9.990283 12.220335 7.628663 0.000000 10 C 1.326533 1.359886 6.221857 11.082433 0.000000 11 C 2.215186 1.322789 5.829321 11.888186 2.083822 12 C 2.448016 3.602006 3.345561 10.020109 3.474844 13 C 3.189606 4.420507 2.993330 10.045807 4.211527 14 C 4.647201 5.829738 2.472948 10.044896 5.715213 15 C 5.681114 6.883225 3.129924 10.308276 6.708928 16 C 4.982597 6.481835 1.307416 8.891061 6.200866 17 C 6.442236 8.073767 2.312078 7.762181 7.697018 18 C 5.778682 7.661963 1.378881 6.861557 7.090132 19 C 9.048924 11.282583 6.477500 1.169377 10.191279 20 C 6.303868 8.380197 2.457302 5.397675 7.611761 21 C 7.331582 9.365515 3.740288 4.834933 8.601592 22 C 8.103289 10.223377 4.880678 3.514899 9.335235 23 C 7.981117 10.202327 5.086340 2.592797 9.187194 24 C 7.048578 9.307546 4.236558 3.513096 8.267491 25 C 6.153611 8.362609 2.853192 4.834767 7.436853 26 C 3.590344 4.132936 4.449807 11.406002 4.212434 27 C 3.905020 4.430630 5.227834 11.637306 4.340652 28 C 4.861826 4.818604 6.574295 12.969689 4.972871 29 C 5.483768 4.955777 7.234245 14.025898 5.461334 30 C 5.259641 4.678808 6.699590 13.844317 5.351732 31 C 4.369100 4.256930 5.368055 12.596924 4.750205 32 H 2.100210 2.149277 6.954296 11.140874 1.081299 33 H 3.240653 2.155218 6.151406 12.613895 3.146384 34 H 3.478268 5.417262 2.011669 8.222362 4.729279 35 H 5.075020 5.882425 3.327386 10.951482 6.012169 36 H 7.317281 8.912519 3.355456 7.719341 8.548788 37 H 7.716296 9.609500 4.090146 5.639201 8.965083 38 H 8.981202 11.052627 5.843583 3.497288 10.183814 39 H 7.237115 9.513604 4.872237 3.494216 8.393170 40 H 5.592580 7.790776 2.491136 5.649929 6.866973 41 H 3.831460 4.791417 4.990139 10.866723 4.387377 42 H 6.391357 5.628192 8.308179 15.041432 6.216893 43 H 6.037562 5.176665 7.450793 14.732812 6.038459 44 H 3.299889 3.916442 3.817631 10.736032 4.119675 45 H 2.642264 4.222919 2.761840 9.043085 3.840421 46 H 5.622134 7.081020 2.926754 9.557881 6.704195 47 H 6.654458 7.844324 3.439257 10.491315 7.711890 48 H 5.856710 6.772122 4.137482 11.259523 6.724843 11 12 13 14 15 11 C 0.000000 12 C 2.516226 0.000000 13 C 3.447358 1.552416 0.000000 14 C 4.712600 2.539745 1.567272 0.000000 15 C 5.872087 3.902737 2.550460 1.526935 0.000000 16 C 5.380915 2.898303 2.510069 1.499886 2.488721 17 C 7.017489 4.605841 4.765148 3.908249 4.729048 18 C 6.734621 4.281221 4.258061 3.662791 4.344833 19 C 10.879649 8.932565 8.954779 8.908184 9.205220 20 C 7.615716 5.290077 5.287911 4.922370 5.448921 21 C 8.615957 6.366291 6.553706 6.145859 6.739624 22 C 9.597137 7.455117 7.625334 7.341648 7.844196 23 C 9.697845 7.639066 7.655613 7.536637 7.887063 24 C 8.824106 6.772077 6.608030 6.582624 6.822143 25 C 7.750910 5.555441 5.342557 5.219810 5.522243 26 C 3.274515 2.523947 1.519155 2.532295 3.015741 27 C 3.949681 3.615183 2.534997 3.602435 3.636714 28 C 4.513414 4.751490 3.806742 4.749012 4.649778 29 C 4.546579 5.095230 4.347206 5.112830 5.133779 30 C 3.961923 4.386382 3.842004 4.425637 4.716017 31 C 3.278901 3.091896 2.552026 3.135943 3.695971 32 H 3.127617 4.463731 5.104013 6.633795 7.539840 33 H 1.081536 2.833462 3.719195 4.730931 5.912637 34 H 4.710797 2.640415 1.926167 2.496439 3.030269 35 H 4.654009 2.767691 2.168183 1.094320 2.151398 36 H 7.862432 5.534739 5.812785 4.944877 5.746224 37 H 8.778139 6.535488 6.853501 6.319551 7.025267 38 H 10.429326 8.331428 8.595522 8.276998 8.823133 39 H 9.141900 7.225867 6.944729 7.055177 7.159934 40 H 7.197877 5.042093 4.604132 4.584929 4.749909 41 H 4.450142 3.870822 2.734883 3.839714 3.747051 42 H 5.364014 6.143713 5.430815 6.162470 6.099751 43 H 4.440520 5.053438 4.688865 5.108030 5.455407 44 H 2.648731 1.091487 2.191103 2.677488 4.142384 45 H 3.288388 1.092573 2.171550 2.860868 4.228597 46 H 6.201823 4.193646 2.784375 2.165258 1.092291 47 H 6.765054 4.701806 3.506839 2.168355 1.092068 48 H 5.811926 4.236517 2.800690 2.167841 1.093021 16 17 18 19 20 16 C 0.000000 17 C 2.430256 0.000000 18 C 2.226296 1.375404 0.000000 19 C 7.731588 6.605955 5.692194 0.000000 20 C 3.589852 2.532879 1.463942 4.228303 0.000000 21 C 4.723309 3.011071 2.499635 3.713501 1.404427 22 C 5.977306 4.392465 3.769759 2.450195 2.425867 23 C 6.324352 5.207447 4.268772 1.423424 2.804880 24 C 5.535108 4.952590 3.761008 2.450313 2.426373 25 C 4.151461 3.776555 2.485027 3.714639 1.404093 26 C 3.847518 6.190485 5.746716 10.341338 6.777075 27 C 4.868969 7.220373 6.579903 10.636150 7.428106 28 C 6.117764 8.503939 7.929047 11.986332 8.808680 29 C 6.556841 8.930043 8.549820 13.002595 9.576845 30 C 5.843196 8.127435 7.933907 12.772105 9.089461 31 C 4.500197 6.761233 6.572839 11.506090 7.747684 32 H 7.072912 8.492437 7.785342 10.330069 8.146468 33 H 5.486929 7.133262 7.038596 11.568354 8.067024 34 H 2.493236 4.239532 3.241657 7.159089 3.854618 35 H 2.116277 4.248843 4.328161 9.800488 5.697665 36 H 3.489144 1.080449 2.219006 6.602646 2.938539 37 H 4.834511 2.705251 2.726696 4.579525 2.163544 38 H 6.867529 5.049578 4.644045 2.673210 3.409275 39 H 6.175765 5.897274 4.631568 2.673584 3.410070 40 H 3.766250 4.054730 2.685127 4.590598 2.151905 41 H 4.902767 7.155394 6.332622 9.909562 6.997988 42 H 7.620564 9.996568 9.628006 14.032243 10.651287 43 H 6.482622 8.665840 8.618694 13.642580 9.846062 44 H 3.052242 4.615195 4.614107 9.623751 5.785242 45 H 2.639783 3.881578 3.473447 7.954001 4.366835 46 H 2.766113 4.847003 4.172715 8.492531 5.036662 47 H 2.722707 4.600879 4.424075 9.381007 5.570996 48 H 3.440445 5.756471 5.396643 10.173980 6.492040 21 22 23 24 25 21 C 0.000000 22 C 1.383438 0.000000 23 C 2.412855 1.404863 0.000000 24 C 2.789907 2.429049 1.403406 0.000000 25 C 2.415846 2.790039 2.412859 1.384770 0.000000 26 C 8.063533 9.116220 9.077600 7.960450 6.736634 27 C 8.775278 9.700795 9.466553 8.235271 7.131254 28 C 10.156112 11.086900 10.836132 9.587039 8.502805 29 C 10.882668 11.911765 11.790809 10.601171 9.437983 30 C 10.326401 11.450235 11.490107 10.397574 9.151406 31 C 8.962439 10.105468 10.199505 9.155535 7.881412 32 H 9.102513 9.705658 9.440843 8.521009 7.835679 33 H 9.043223 10.118646 10.328949 9.490322 8.338305 34 H 5.206077 6.092295 5.916273 4.770859 3.580800 35 H 6.812531 8.080953 8.405217 7.536651 6.159562 36 H 2.899198 4.228257 5.276160 5.304334 4.312455 37 H 1.085284 2.131489 3.391158 3.875103 3.404596 38 H 2.146144 1.084596 2.159954 3.411198 3.874619 39 H 3.874696 3.411435 2.158508 1.084803 2.147720 40 H 3.397301 3.874519 3.397207 2.143065 1.084516 41 H 8.366613 9.178723 8.810409 7.523314 6.518888 42 H 11.962662 12.983465 12.837585 11.628997 10.485063 43 H 11.031694 12.206718 12.332845 11.290549 10.013635 44 H 6.757239 7.943737 8.289215 7.523253 6.260021 45 H 5.370178 6.433524 6.662846 5.887298 4.705919 46 H 6.389173 7.363663 7.237576 6.080120 4.862372 47 H 6.761926 7.902571 8.051504 7.086896 5.791369 48 H 7.801278 8.890809 8.879808 7.759735 6.489122 26 27 28 29 30 26 C 0.000000 27 C 1.395900 0.000000 28 C 2.408533 1.386719 0.000000 29 C 2.828102 2.432000 1.387208 0.000000 30 C 2.446426 2.789807 2.383312 1.390429 0.000000 31 C 1.394482 2.378917 2.719955 2.393047 1.385204 32 H 5.087386 4.993453 5.538623 6.131723 6.200806 33 H 3.398433 4.267764 4.682879 4.407225 3.556714 34 H 3.190661 3.608551 4.994619 5.876589 5.632387 35 H 2.727589 3.984273 4.929136 4.989713 4.056588 36 H 7.230199 8.287635 9.563929 9.952168 9.098592 37 H 8.365713 9.214539 10.576773 11.187128 10.508129 38 H 10.099605 10.730270 12.116950 12.909603 12.400283 39 H 8.187218 8.279895 9.584813 10.694505 10.630980 40 H 5.905686 6.182127 7.536102 8.526289 8.335054 41 H 2.149562 1.082690 2.147732 3.406774 3.872372 42 H 3.911734 3.407439 2.148617 1.083859 2.163989 43 H 3.412945 3.873099 3.381140 2.164086 1.083867 44 H 2.896680 4.183613 5.160337 5.224208 4.260409 45 H 3.451619 4.429554 5.664723 6.125916 5.461649 46 H 3.380584 3.687057 4.798250 5.542145 5.346131 47 H 4.009578 4.682438 5.604403 5.966514 5.457795 48 H 2.668235 3.107499 3.876724 4.267888 3.957520 31 32 33 34 35 31 C 0.000000 32 H 5.702030 0.000000 33 H 2.960902 4.162442 0.000000 34 H 4.428146 5.367911 5.260306 0.000000 35 H 2.804475 7.010084 4.422380 3.509055 0.000000 36 H 7.736301 9.327554 7.944324 5.277567 5.189017 37 H 9.127014 9.540087 9.099905 5.750319 6.834284 38 H 11.041632 10.541449 10.926574 7.125556 8.955339 39 H 9.460525 8.538435 9.879001 5.033525 8.070489 40 H 7.120707 7.272858 7.804902 2.750338 5.605566 41 H 3.368579 4.886371 4.962204 3.173619 4.470549 42 H 3.387680 6.799905 5.174992 6.930665 5.992935 43 H 2.136888 6.909580 3.803267 6.552391 4.539628 44 H 2.976609 5.170568 2.543146 3.546125 2.465706 45 H 4.146044 4.713510 3.712341 2.409938 3.269565 46 H 4.354136 7.423539 6.419473 2.583537 3.061680 47 H 4.485769 8.568253 6.710038 3.870275 2.507047 48 H 3.178045 7.550298 5.782444 3.667814 2.479819 36 37 38 39 40 36 H 0.000000 37 H 2.232705 0.000000 38 H 4.674598 2.455885 0.000000 39 H 6.327382 4.959870 4.306423 0.000000 40 H 4.796268 4.300609 4.959109 2.474229 0.000000 41 H 8.229385 8.917947 10.231758 7.462488 5.518907 42 H 11.013944 12.269932 13.985767 11.684403 9.554817 43 H 9.581626 11.127529 13.122782 11.578757 9.243825 44 H 5.460284 6.758047 8.754353 8.070773 5.834357 45 H 4.765261 5.550677 7.286435 6.417849 4.340471 46 H 5.877839 6.832089 8.387528 6.304697 3.987975 47 H 5.520360 6.954195 8.829109 7.500676 5.139492 48 H 6.772131 8.093084 9.882266 8.016458 5.646049 41 42 43 44 45 41 H 0.000000 42 H 4.290663 0.000000 43 H 4.955754 2.523182 0.000000 44 H 4.645097 6.234452 4.719079 0.000000 45 H 4.471827 7.183786 6.134004 1.769988 0.000000 46 H 3.476138 6.503001 6.199775 4.672548 4.362050 47 H 4.818441 6.880609 6.068428 4.783262 4.932356 48 H 3.406485 5.167502 4.700309 4.430183 4.788647 46 47 48 46 H 0.000000 47 H 1.772937 0.000000 48 H 1.771887 1.770252 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): 0.2431975 0.0692796 0.0647785 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 3125.8075561647 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.69D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-12668.chk" B after Tr= -0.001782 0.000623 0.000533 Rot= 1.000000 0.000052 0.000089 0.000126 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= 39530700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2542. Iteration 1 A*A^-1 deviation from orthogonality is 1.69D-15 for 2938 2788. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2542. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 2767 2656. Error on total polarization charges = 0.00861 SCF Done: E(RM06L) = -1795.28586639 A.U. after 10 cycles NFock= 10 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 0.000075071 -0.000183705 -0.000314198 2 9 -0.000167139 0.000139359 -0.000044632 3 9 0.000030997 -0.000019604 -0.000091090 4 8 0.000324034 0.000640715 -0.000499723 5 7 -0.000040071 -0.000119857 0.000317268 6 7 0.000120054 -0.000075402 0.000336160 7 7 0.000059972 -0.000172684 0.000111622 8 7 -0.000454213 0.000255876 0.000132651 9 7 -0.000501377 0.000163706 -0.000249793 10 6 -0.000519666 0.000236837 -0.000425399 11 6 0.000257825 -0.000323177 0.000177290 12 6 0.000388719 -0.000315146 -0.000496560 13 6 -0.000675659 -0.000135126 -0.000091313 14 6 0.001009736 0.000540736 0.000283427 15 6 -0.000289312 -0.000138525 0.000162066 16 6 -0.000181377 -0.000106965 -0.000013295 17 6 0.000031961 -0.000112111 -0.000138754 18 6 0.000239361 -0.000242768 0.000255302 19 6 0.000973994 -0.000320297 0.000440995 20 6 0.000197236 -0.000069368 -0.000019339 21 6 0.000238044 -0.000103091 -0.000393912 22 6 0.000225565 -0.000018441 -0.000557952 23 6 -0.000321329 0.000016593 0.000092313 24 6 -0.000391268 0.000107999 0.000319301 25 6 -0.000439834 0.000217016 0.000153892 26 6 0.000236196 -0.000448146 -0.000207386 27 6 0.000073548 -0.000146917 0.000200969 28 6 -0.000488603 0.000292693 0.000156600 29 6 0.000575942 -0.000244815 -0.000282168 30 6 -0.000091694 -0.000077512 0.000376503 31 6 -0.000201834 0.000382566 -0.000076888 32 1 0.000056345 0.000035967 0.000015636 33 1 -0.000003419 0.000329633 -0.000278428 34 1 -0.000136768 -0.000303512 0.000188721 35 1 -0.000004551 0.000221056 0.000060727 36 1 0.000049567 0.000071194 0.000032748 37 1 -0.000125569 0.000117138 0.000048275 38 1 0.000104624 -0.000067601 0.000072246 39 1 0.000014561 -0.000030822 0.000080671 40 1 0.000002952 0.000017238 -0.000026912 41 1 -0.000034544 0.000087135 0.000106654 42 1 -0.000015799 -0.000000626 0.000065181 43 1 -0.000068751 0.000031568 -0.000022476 44 1 -0.000267905 0.000194588 -0.000115999 45 1 0.000148530 -0.000157235 0.000139181 46 1 0.000058278 0.000057289 -0.000003708 47 1 -0.000099950 -0.000168616 0.000020635 48 1 0.000027519 -0.000054831 0.000002895 ------------------------------------------------------------------- Cartesian Forces: Max 0.001009736 RMS 0.000265375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000599633 RMS 0.000165939 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 12 13 14 15 16 DE= 2.72D-05 DEPred=-2.06D-05 R=-1.32D+00 Trust test=-1.32D+00 RLast= 8.14D-02 DXMaxT set to 3.00D-01 ITU= -1 1 1 -1 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00000 0.00231 0.00385 0.00491 0.00618 Eigenvalues --- 0.00907 0.01047 0.01211 0.01451 0.01619 Eigenvalues --- 0.01681 0.01729 0.01820 0.01932 0.02044 Eigenvalues --- 0.02068 0.02104 0.02131 0.02137 0.02169 Eigenvalues --- 0.02174 0.02180 0.02196 0.02209 0.02214 Eigenvalues --- 0.02217 0.02230 0.02238 0.02251 0.02257 Eigenvalues --- 0.02260 0.02310 0.02432 0.02450 0.02491 Eigenvalues --- 0.02681 0.03136 0.04457 0.04498 0.05035 Eigenvalues --- 0.05384 0.05495 0.05607 0.05625 0.05948 Eigenvalues --- 0.06286 0.07165 0.07839 0.09604 0.12689 Eigenvalues --- 0.14823 0.15723 0.15962 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16024 0.16045 0.16094 0.16107 0.16578 Eigenvalues --- 0.18633 0.19050 0.19970 0.21727 0.22021 Eigenvalues --- 0.22390 0.22901 0.23331 0.23429 0.23647 Eigenvalues --- 0.23780 0.24547 0.24905 0.24927 0.24990 Eigenvalues --- 0.25002 0.25060 0.25218 0.25547 0.26086 Eigenvalues --- 0.28030 0.29438 0.29523 0.29995 0.30852 Eigenvalues --- 0.33143 0.33536 0.34354 0.34452 0.34484 Eigenvalues --- 0.34547 0.34615 0.34818 0.35242 0.35370 Eigenvalues --- 0.35395 0.35446 0.35478 0.35527 0.35629 Eigenvalues --- 0.35698 0.35936 0.36109 0.36554 0.37792 Eigenvalues --- 0.38089 0.40349 0.41440 0.42267 0.42307 Eigenvalues --- 0.43101 0.43891 0.44596 0.45167 0.46498 Eigenvalues --- 0.46616 0.46701 0.46933 0.47206 0.47466 Eigenvalues --- 0.47941 0.48587 0.49224 0.51405 0.51963 Eigenvalues --- 0.52598 0.53460 0.55151 0.58305 0.62765 Eigenvalues --- 0.64780 1.18492 2.61412 Eigenvalue 1 is 3.62D-06 Eigenvector: D7 D6 D5 D64 D68 1 0.32572 0.31531 0.29742 -0.22592 -0.20871 D2 D66 D27 D17 D18 1 -0.20356 -0.18677 0.18442 0.17475 0.17092 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.58790071D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.53076 0.00000 0.46924 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.05851633 RMS(Int)= 0.00135180 Iteration 2 RMS(Cart)= 0.00210816 RMS(Int)= 0.00000327 Iteration 3 RMS(Cart)= 0.00000262 RMS(Int)= 0.00000304 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29438 -0.00028 -0.00040 0.00033 -0.00007 3.29431 R2 3.23617 0.00012 0.00020 -0.00012 0.00008 3.23625 R3 2.57228 0.00015 -0.00048 -0.00014 -0.00062 2.57166 R4 2.54561 0.00008 -0.00013 0.00019 0.00007 2.54567 R5 2.66313 -0.00010 -0.00017 0.00015 -0.00002 2.66311 R6 1.83910 0.00033 0.00037 0.00008 0.00045 1.83955 R7 2.56693 0.00004 0.00014 0.00023 0.00036 2.56729 R8 2.55068 0.00012 -0.00001 -0.00003 -0.00004 2.55064 R9 2.73201 -0.00016 0.00007 0.00026 0.00033 2.73234 R10 2.50678 0.00011 -0.00013 -0.00002 -0.00014 2.50664 R11 2.56981 -0.00043 -0.00028 -0.00019 -0.00046 2.56935 R12 2.49971 -0.00025 -0.00009 0.00010 0.00001 2.49972 R13 2.47066 -0.00011 -0.00015 -0.00019 -0.00034 2.47032 R14 2.60571 0.00000 -0.00002 0.00010 0.00008 2.60579 R15 2.20980 -0.00055 -0.00017 -0.00003 -0.00020 2.20961 R16 2.04336 0.00006 0.00005 0.00003 0.00008 2.04344 R17 2.04381 0.00020 0.00028 0.00008 0.00035 2.04416 R18 2.93364 -0.00042 -0.00141 0.00016 -0.00125 2.93239 R19 2.06261 0.00033 0.00052 -0.00003 0.00049 2.06310 R20 2.06466 0.00020 0.00004 -0.00004 -0.00000 2.06466 R21 2.96171 -0.00040 -0.00192 -0.00060 -0.00252 2.95919 R22 2.87079 -0.00018 0.00032 0.00010 0.00042 2.87121 R23 2.88549 0.00014 0.00073 0.00013 0.00086 2.88635 R24 2.83437 0.00003 0.00001 0.00005 0.00006 2.83443 R25 2.06797 0.00012 0.00003 -0.00004 -0.00001 2.06795 R26 2.06413 0.00001 0.00011 0.00003 0.00014 2.06427 R27 2.06371 0.00018 0.00014 0.00004 0.00018 2.06389 R28 2.06551 -0.00002 -0.00001 0.00004 0.00003 2.06554 R29 2.59914 -0.00005 -0.00005 -0.00003 -0.00007 2.59906 R30 2.04175 -0.00000 -0.00000 0.00001 0.00001 2.04176 R31 2.76645 -0.00006 -0.00011 -0.00007 -0.00018 2.76627 R32 2.68988 0.00049 0.00039 0.00006 0.00046 2.69034 R33 2.65398 -0.00033 -0.00021 -0.00001 -0.00022 2.65376 R34 2.65335 -0.00052 -0.00041 -0.00007 -0.00048 2.65287 R35 2.61432 0.00010 0.00002 -0.00001 0.00001 2.61433 R36 2.05089 0.00017 0.00017 0.00003 0.00020 2.05109 R37 2.65481 -0.00041 -0.00029 -0.00005 -0.00034 2.65447 R38 2.04959 0.00005 0.00007 0.00002 0.00009 2.04968 R39 2.65205 -0.00030 -0.00023 -0.00002 -0.00025 2.65180 R40 2.61684 0.00015 0.00010 0.00001 0.00011 2.61694 R41 2.04998 -0.00001 0.00002 -0.00000 0.00002 2.05000 R42 2.04944 0.00003 0.00002 -0.00000 0.00002 2.04945 R43 2.63787 -0.00029 -0.00005 -0.00006 -0.00012 2.63775 R44 2.63519 0.00046 0.00056 0.00037 0.00093 2.63611 R45 2.62052 -0.00005 -0.00005 -0.00001 -0.00007 2.62045 R46 2.04599 -0.00004 -0.00011 0.00002 -0.00009 2.04589 R47 2.62144 -0.00035 -0.00024 -0.00014 -0.00038 2.62106 R48 2.62753 0.00033 0.00020 0.00011 0.00032 2.62785 R49 2.04820 -0.00006 -0.00006 -0.00003 -0.00009 2.04811 R50 2.61766 -0.00015 0.00006 -0.00000 0.00005 2.61771 R51 2.04821 0.00007 0.00008 0.00001 0.00009 2.04831 A1 1.55980 0.00002 -0.00001 -0.00005 -0.00006 1.55974 A2 1.85797 0.00001 0.00039 -0.00047 -0.00008 1.85789 A3 1.91577 -0.00007 -0.00030 -0.00012 -0.00041 1.91536 A4 2.12218 0.00003 -0.00167 -0.00145 -0.00309 2.11909 A5 2.23945 0.00003 0.00286 0.00131 0.00419 2.24365 A6 1.77482 -0.00019 0.00020 0.00006 0.00025 1.77507 A7 1.77889 -0.00000 0.00008 0.00009 0.00017 1.77906 A8 1.95330 0.00028 0.00040 0.00004 0.00043 1.95373 A9 2.02307 0.00021 -0.00008 -0.00003 -0.00011 2.02296 A10 2.11366 -0.00008 0.00001 0.00005 0.00006 2.11372 A11 2.14642 -0.00012 0.00007 -0.00003 0.00004 2.14646 A12 1.93215 0.00005 0.00012 -0.00001 0.00011 1.93226 A13 2.13278 0.00035 0.00154 0.00075 0.00229 2.13507 A14 2.21810 -0.00041 -0.00165 -0.00073 -0.00237 2.21573 A15 1.97047 0.00013 -0.00184 -0.00028 -0.00212 1.96835 A16 1.87479 0.00003 0.00394 0.00134 0.00528 1.88007 A17 1.88935 -0.00012 -0.00465 -0.00131 -0.00596 1.88340 A18 1.93262 -0.00014 -0.00008 -0.00004 -0.00013 1.93249 A19 1.90475 0.00001 0.00153 0.00050 0.00204 1.90679 A20 1.88971 0.00010 0.00110 -0.00024 0.00086 1.89057 A21 1.91925 0.00002 -0.00131 -0.00005 -0.00136 1.91789 A22 1.92306 0.00018 0.00147 0.00001 0.00148 1.92455 A23 1.86614 -0.00024 -0.00018 -0.00023 -0.00040 1.86573 A24 1.90235 -0.00016 0.00146 0.00004 0.00150 1.90385 A25 1.92874 0.00003 -0.00255 -0.00033 -0.00288 1.92586 A26 1.92427 0.00017 0.00105 0.00055 0.00160 1.92587 A27 1.93770 0.00012 0.00004 0.00031 0.00035 1.93805 A28 1.91680 0.00060 0.00289 0.00093 0.00382 1.92062 A29 1.88102 -0.00026 -0.00011 0.00001 -0.00010 1.88092 A30 1.93056 -0.00060 -0.00210 -0.00053 -0.00263 1.92793 A31 1.90603 0.00020 -0.00021 -0.00017 -0.00038 1.90564 A32 1.89041 -0.00006 -0.00049 -0.00057 -0.00106 1.88935 A33 1.92715 -0.00012 -0.00080 -0.00010 -0.00090 1.92625 A34 1.93168 0.00011 0.00051 0.00006 0.00057 1.93225 A35 1.92998 0.00007 0.00049 0.00010 0.00058 1.93056 A36 1.89395 -0.00001 -0.00002 0.00002 0.00000 1.89395 A37 1.89109 -0.00002 -0.00021 -0.00000 -0.00021 1.89088 A38 1.88882 -0.00004 0.00003 -0.00008 -0.00005 1.88877 A39 1.98744 -0.00010 -0.00010 -0.00003 -0.00013 1.98730 A40 2.14264 -0.00020 -0.00052 -0.00102 -0.00154 2.14110 A41 2.15298 0.00030 0.00067 0.00109 0.00177 2.15475 A42 1.93169 0.00007 0.00014 0.00008 0.00022 1.93190 A43 2.10220 -0.00001 -0.00006 0.00009 0.00004 2.10224 A44 2.24908 -0.00005 -0.00006 -0.00017 -0.00023 2.24886 A45 1.99253 -0.00027 -0.00042 -0.00003 -0.00045 1.99208 A46 2.08734 0.00018 0.00030 0.00021 0.00051 2.08785 A47 2.20329 0.00009 0.00012 -0.00018 -0.00006 2.20323 A48 2.11605 0.00005 -0.00001 -0.00010 -0.00011 2.11594 A49 2.09587 0.00012 0.00029 0.00013 0.00042 2.09628 A50 2.07126 -0.00017 -0.00028 -0.00002 -0.00031 2.07096 A51 2.11099 0.00008 0.00015 0.00001 0.00016 2.11115 A52 2.09684 -0.00007 -0.00010 0.00001 -0.00010 2.09675 A53 2.07530 -0.00001 -0.00005 -0.00002 -0.00006 2.07524 A54 2.09166 0.00021 0.00030 0.00003 0.00033 2.09199 A55 2.10026 0.00003 0.00016 0.00000 0.00016 2.10042 A56 2.09125 -0.00024 -0.00046 -0.00003 -0.00050 2.09076 A57 2.09554 0.00026 0.00030 0.00001 0.00030 2.09584 A58 2.09749 0.00014 0.00032 0.00005 0.00037 2.09786 A59 2.09015 -0.00040 -0.00062 -0.00005 -0.00067 2.08948 A60 2.09183 0.00026 0.00045 0.00004 0.00049 2.09232 A61 2.09075 -0.00022 -0.00036 0.00001 -0.00034 2.09041 A62 2.10060 -0.00004 -0.00009 -0.00005 -0.00014 2.10046 A63 2.11047 0.00002 -0.00000 0.00000 -0.00000 2.11047 A64 2.07940 -0.00002 0.00017 0.00011 0.00028 2.07968 A65 2.09330 -0.00000 -0.00017 -0.00011 -0.00028 2.09302 A66 2.10786 -0.00050 -0.00078 -0.00035 -0.00113 2.10673 A67 2.13355 0.00034 0.00055 0.00030 0.00085 2.13439 A68 2.04166 0.00015 0.00018 0.00003 0.00021 2.04187 A69 2.09254 -0.00007 0.00007 -0.00000 0.00007 2.09261 A70 2.09002 -0.00007 -0.00022 -0.00010 -0.00032 2.08970 A71 2.10062 0.00014 0.00014 0.00010 0.00024 2.10086 A72 2.06983 -0.00003 0.00007 -0.00006 0.00000 2.06983 A73 2.07529 -0.00014 -0.00013 -0.00004 -0.00017 2.07512 A74 2.13806 0.00017 0.00007 0.00010 0.00017 2.13823 A75 2.06286 -0.00006 -0.00015 -0.00006 -0.00021 2.06266 A76 2.09975 0.00005 0.00014 0.00010 0.00024 2.09998 A77 2.12056 0.00001 0.00002 -0.00004 -0.00002 2.12054 A78 2.07904 0.00006 0.00043 0.00012 0.00055 2.07959 A79 2.12071 -0.00002 -0.00007 -0.00011 -0.00018 2.12053 A80 2.08341 -0.00004 -0.00037 -0.00000 -0.00037 2.08305 A81 2.07578 0.00034 0.00098 0.00040 0.00138 2.07716 A82 2.05496 -0.00009 -0.00035 -0.00020 -0.00055 2.05441 A83 2.15218 -0.00025 -0.00060 -0.00019 -0.00078 2.15139 A84 3.14459 -0.00033 -0.00100 0.00027 -0.00073 3.14386 A85 3.13863 0.00023 0.00091 -0.00117 -0.00025 3.13838 D1 -0.00128 0.00003 0.00001 0.00079 0.00080 -0.00048 D2 -3.12601 -0.00009 -0.00474 -0.00171 -0.00645 -3.13245 D3 0.00503 -0.00003 0.00003 -0.00059 -0.00056 0.00447 D4 -3.11621 -0.00005 -0.00091 -0.00088 -0.00179 -3.11800 D5 1.22056 0.00013 0.00568 -0.00265 0.00303 1.22360 D6 -0.87675 0.00020 0.00378 -0.00268 0.00110 -0.87564 D7 -2.96806 0.00003 0.00179 -0.00321 -0.00142 -2.96948 D8 0.01081 -0.00005 -0.00095 0.00006 -0.00089 0.00992 D9 3.04602 -0.00009 0.00815 -0.00223 0.00594 3.05195 D10 -0.01295 0.00004 0.00105 -0.00012 0.00093 -0.01202 D11 -3.13694 -0.00004 0.00043 -0.00099 -0.00056 -3.13751 D12 -3.03901 0.00007 -0.00853 0.00259 -0.00592 -3.04494 D13 0.12018 -0.00000 -0.00914 0.00172 -0.00741 0.11277 D14 -1.31555 -0.00013 -0.04643 -0.00909 -0.05552 -1.37107 D15 2.83204 -0.00005 -0.04790 -0.00979 -0.05769 2.77435 D16 0.79507 -0.00012 -0.04884 -0.00954 -0.05838 0.73668 D17 1.69834 -0.00018 -0.03574 -0.01199 -0.04773 1.65061 D18 -0.43726 -0.00009 -0.03721 -0.01269 -0.04990 -0.48716 D19 -2.47423 -0.00016 -0.03815 -0.01244 -0.05060 -2.52482 D20 -0.00571 0.00005 0.00059 0.00002 0.00061 -0.00510 D21 3.12782 -0.00001 0.00070 -0.00038 0.00032 3.12813 D22 -0.00163 -0.00003 0.00000 -0.00009 -0.00009 -0.00172 D23 -3.13499 0.00003 -0.00010 0.00031 0.00021 -3.13478 D24 0.00863 -0.00000 -0.00062 0.00012 -0.00050 0.00813 D25 3.13155 0.00009 0.00007 0.00107 0.00114 3.13269 D26 -0.00287 -0.00002 -0.00006 -0.00074 -0.00080 -0.00367 D27 3.12174 0.00009 0.00472 0.00175 0.00647 3.12821 D28 0.00694 -0.00000 0.00008 0.00027 0.00036 0.00730 D29 -3.14062 -0.00001 -0.00072 0.00012 -0.00060 -3.14123 D30 1.25161 -0.00023 -0.04670 -0.01361 -0.06030 1.19131 D31 -2.92176 -0.00009 -0.04478 -0.01359 -0.05838 -2.98014 D32 -0.80454 0.00004 -0.04415 -0.01309 -0.05724 -0.86177 D33 -2.92871 -0.00021 -0.04296 -0.01210 -0.05507 -2.98377 D34 -0.81890 -0.00007 -0.04105 -0.01209 -0.05314 -0.87204 D35 1.29833 0.00005 -0.04041 -0.01159 -0.05200 1.24633 D36 -0.85022 -0.00017 -0.04070 -0.01211 -0.05281 -0.90303 D37 1.25959 -0.00003 -0.03878 -0.01210 -0.05088 1.20871 D38 -2.90637 0.00010 -0.03815 -0.01159 -0.04974 -2.95611 D39 -0.98346 0.00022 -0.00646 -0.00155 -0.00801 -0.99147 D40 1.15713 -0.00004 -0.00711 -0.00137 -0.00847 1.14866 D41 -3.07015 0.00007 -0.00616 -0.00152 -0.00769 -3.07783 D42 -3.09093 0.00018 -0.00668 -0.00152 -0.00820 -3.09914 D43 -0.95035 -0.00008 -0.00733 -0.00134 -0.00867 -0.95901 D44 1.10556 0.00003 -0.00638 -0.00150 -0.00788 1.09768 D45 1.07230 0.00014 -0.00513 -0.00149 -0.00662 1.06568 D46 -3.07029 -0.00013 -0.00577 -0.00131 -0.00708 -3.07738 D47 -1.01439 -0.00001 -0.00483 -0.00147 -0.00629 -1.02068 D48 0.02595 0.00006 -0.00933 -0.00322 -0.01255 0.01340 D49 -3.09827 0.00015 -0.00608 -0.00202 -0.00811 -3.10638 D50 2.11441 -0.00004 -0.01244 -0.00361 -0.01605 2.09836 D51 -1.00981 0.00005 -0.00919 -0.00241 -0.01160 -1.02141 D52 -2.06459 -0.00011 -0.01159 -0.00341 -0.01500 -2.07959 D53 1.09437 -0.00003 -0.00835 -0.00221 -0.01056 1.08382 D54 1.03178 0.00015 -0.00446 0.00010 -0.00436 1.02741 D55 3.12925 0.00014 -0.00468 0.00010 -0.00458 3.12468 D56 -1.06103 0.00021 -0.00399 0.00010 -0.00389 -1.06492 D57 -1.10083 -0.00028 -0.00671 -0.00094 -0.00765 -1.10848 D58 0.99665 -0.00030 -0.00692 -0.00094 -0.00786 0.98878 D59 3.08955 -0.00022 -0.00624 -0.00094 -0.00718 3.08237 D60 3.10346 0.00003 -0.00470 0.00019 -0.00451 3.09895 D61 -1.08225 0.00001 -0.00492 0.00019 -0.00473 -1.08698 D62 1.01066 0.00009 -0.00423 0.00019 -0.00404 1.00662 D63 2.21080 0.00010 0.01209 0.01137 0.02346 2.23426 D64 -0.91233 -0.00002 0.00689 0.00865 0.01554 -0.89679 D65 -1.92758 0.00026 0.01269 0.01204 0.02473 -1.90285 D66 1.23248 0.00013 0.00749 0.00932 0.01681 1.24929 D67 0.16074 0.00011 0.01089 0.01116 0.02205 0.18278 D68 -2.96239 -0.00001 0.00568 0.00844 0.01412 -2.94827 D69 -0.00781 0.00003 -0.00007 0.00032 0.00025 -0.00756 D70 3.14022 0.00003 0.00080 0.00048 0.00128 3.14150 D71 3.11124 0.00005 0.00097 0.00064 0.00162 3.11286 D72 -0.02391 0.00005 0.00184 0.00081 0.00265 -0.02126 D73 3.00943 -0.00001 0.00130 -0.00214 -0.00084 3.00859 D74 -0.13082 -0.00003 0.00052 -0.00247 -0.00196 -0.13278 D75 -0.13892 -0.00001 0.00039 -0.00231 -0.00193 -0.14085 D76 3.00402 -0.00003 -0.00040 -0.00265 -0.00305 3.00097 D77 3.13950 -0.00003 -0.00105 -0.00049 -0.00154 3.13796 D78 -0.01258 -0.00004 -0.00114 -0.00066 -0.00180 -0.01438 D79 -0.00342 -0.00001 -0.00028 -0.00016 -0.00044 -0.00386 D80 3.12768 -0.00002 -0.00037 -0.00033 -0.00070 3.12699 D81 -3.14133 0.00003 0.00117 0.00059 0.00176 -3.13957 D82 -0.00534 0.00002 0.00097 0.00041 0.00138 -0.00396 D83 0.00157 0.00001 0.00041 0.00026 0.00067 0.00224 D84 3.13757 0.00000 0.00021 0.00008 0.00029 3.13785 D85 0.00296 -0.00000 -0.00009 -0.00008 -0.00017 0.00278 D86 3.13933 -0.00001 0.00001 -0.00007 -0.00006 3.13927 D87 -3.12827 0.00001 -0.00000 0.00009 0.00009 -3.12819 D88 0.00810 0.00001 0.00010 0.00010 0.00020 0.00830 D89 3.13980 -0.00000 0.00037 0.00012 0.00049 3.14029 D90 -0.00062 0.00001 0.00034 0.00022 0.00056 -0.00006 D91 0.00340 -0.00000 0.00026 0.00011 0.00037 0.00377 D92 -3.13702 0.00001 0.00024 0.00021 0.00044 -3.13658 D93 3.14157 0.00001 -0.00024 -0.00002 -0.00026 3.14131 D94 0.00185 0.00001 -0.00024 0.00007 -0.00017 0.00168 D95 -0.00120 0.00000 -0.00022 -0.00011 -0.00033 -0.00153 D96 -3.14093 -0.00000 -0.00022 -0.00002 -0.00024 -3.14116 D97 0.00070 -0.00001 -0.00016 -0.00013 -0.00029 0.00041 D98 -3.13525 -0.00000 0.00004 0.00005 0.00009 -3.13516 D99 3.14042 -0.00001 -0.00016 -0.00022 -0.00038 3.14004 D100 0.00447 0.00000 0.00004 -0.00004 -0.00000 0.00447 D101 -3.13014 0.00005 0.00366 0.00167 0.00533 -3.12481 D102 0.00950 0.00001 0.00287 0.00089 0.00377 0.01327 D103 -0.00504 -0.00003 0.00059 0.00054 0.00113 -0.00391 D104 3.13460 -0.00007 -0.00020 -0.00024 -0.00044 3.13416 D105 0.01353 -0.00005 -0.00505 -0.00260 -0.00765 0.00588 D106 3.12964 -0.00006 -0.00348 -0.00187 -0.00535 3.12429 D107 -3.11131 0.00003 -0.00191 -0.00144 -0.00335 -3.11466 D108 0.00480 0.00003 -0.00034 -0.00071 -0.00105 0.00375 D109 -3.14117 0.00001 -0.00015 -0.00019 -0.00035 -3.14151 D110 0.00058 0.00001 -0.00008 0.00004 -0.00004 0.00054 D111 0.00239 0.00005 0.00064 0.00059 0.00123 0.00362 D112 -3.13905 0.00005 0.00071 0.00083 0.00154 -3.13751 D113 -3.13704 0.00000 -0.00062 -0.00025 -0.00088 -3.13791 D114 -0.00061 -0.00000 0.00004 0.00006 0.00010 -0.00051 D115 0.00440 0.00000 -0.00070 -0.00049 -0.00119 0.00322 D116 3.14084 -0.00000 -0.00004 -0.00017 -0.00021 3.14063 D117 -0.00466 0.00000 0.00093 0.00033 0.00126 -0.00340 D118 3.13163 -0.00000 0.00134 0.00056 0.00190 3.13353 D119 -3.14103 0.00001 0.00026 0.00001 0.00027 -3.14076 D120 -0.00474 0.00001 0.00067 0.00024 0.00091 -0.00382 D121 3.11648 -0.00001 0.00114 0.00101 0.00215 3.11863 D122 0.00009 -0.00002 -0.00043 0.00028 -0.00015 -0.00006 D123 -0.01993 -0.00001 0.00074 0.00078 0.00152 -0.01841 D124 -3.13632 -0.00002 -0.00083 0.00005 -0.00078 -3.13710 Item Value Threshold Converged? Maximum Force 0.000600 0.000002 NO RMS Force 0.000166 0.000001 NO Maximum Displacement 0.411036 0.000006 NO RMS Displacement 0.058934 0.000004 NO Predicted change in Energy=-3.273944D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.871506 8.161975 6.744685 2 9 0 -1.837869 10.905668 2.973517 3 9 0 2.397138 9.372253 -0.055724 4 8 0 1.181601 8.341024 4.467842 5 7 0 1.078179 11.287245 4.964364 6 7 0 2.348646 11.052908 5.384680 7 7 0 2.246058 12.961395 4.147251 8 7 0 -0.466080 7.293225 6.518915 9 7 0 3.549450 3.943339 12.075471 10 6 0 2.998050 12.087986 4.868562 11 6 0 1.043099 12.416989 4.226634 12 6 0 0.016697 10.335802 5.206469 13 6 0 0.046477 9.138505 4.219792 14 6 0 -1.259776 8.293904 4.400113 15 6 0 -1.249685 7.067218 3.490131 16 6 0 -1.411521 7.881661 5.834262 17 6 0 -2.136104 7.437111 8.110914 18 6 0 -0.853909 7.035685 7.816872 19 6 0 2.795861 4.469112 11.352376 20 6 0 0.079078 6.379164 8.734133 21 6 0 -0.217336 6.242578 10.099992 22 6 0 0.666700 5.617292 10.961045 23 6 0 1.881965 5.112012 10.470164 24 6 0 2.191150 5.245177 9.107868 25 6 0 1.297228 5.871408 8.255528 26 6 0 0.160448 9.636071 2.788728 27 6 0 1.243487 9.266183 1.989619 28 6 0 1.341026 9.746140 0.692305 29 6 0 0.394244 10.594959 0.138320 30 6 0 -0.687532 10.974987 0.925147 31 6 0 -0.781964 10.493357 2.220517 32 1 0 4.059570 12.217765 5.028667 33 1 0 0.127797 12.796148 3.792371 34 1 0 1.027007 7.899370 5.321450 35 1 0 -2.108868 8.931324 4.135048 36 1 0 -2.684132 7.331123 9.036014 37 1 0 -1.146202 6.638402 10.498241 38 1 0 0.428591 5.519164 12.014671 39 1 0 3.129256 4.854920 8.727767 40 1 0 1.532845 5.969369 7.201449 41 1 0 2.004918 8.607936 2.388423 42 1 0 0.506293 10.949594 -0.879680 43 1 0 -1.454728 11.641964 0.549080 44 1 0 -0.932066 10.871282 5.135622 45 1 0 0.125581 9.963626 6.227909 46 1 0 -0.383932 6.438246 3.709512 47 1 0 -2.154998 6.473148 3.632636 48 1 0 -1.199592 7.367291 2.440287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.776815 0.000000 3 F 8.687286 5.427978 0.000000 4 O 4.652284 4.234100 4.796208 0.000000 5 N 5.341991 3.551396 5.532461 2.989557 0.000000 6 N 6.120220 4.833456 5.694291 3.091424 1.358553 7 N 7.481347 4.720395 5.528992 4.752228 2.198725 8 N 2.567444 5.244177 7.466341 2.831896 4.555608 9 N 9.351088 12.662654 13.340421 9.100680 10.517033 10 C 7.306509 5.326836 5.655519 4.183275 2.082370 11 C 6.306334 3.486312 5.426088 4.085444 1.349739 12 C 3.928530 2.958080 5.855391 2.425224 1.445892 13 C 3.980366 2.868245 4.884699 1.409258 2.497175 14 C 2.848174 3.031614 5.864328 2.442770 3.839858 15 C 3.797488 3.917467 5.584406 2.913700 5.039935 16 C 1.743273 4.184525 7.170752 2.966884 4.307358 17 C 1.712550 6.205859 9.538817 5.009611 5.920805 18 C 2.547314 6.277183 8.832136 4.130764 5.472251 19 C 8.184565 11.537157 12.423547 8.061908 9.499688 20 C 3.980234 7.572887 9.570453 4.823452 6.268861 21 C 4.689007 8.669324 10.943898 6.171030 7.314486 22 C 6.063992 9.901535 11.767045 7.060137 8.263043 23 C 6.765867 10.178573 11.367031 6.851636 8.312245 24 C 6.302605 9.268464 10.052194 5.668625 7.410393 25 C 4.990759 7.941804 9.085297 4.523156 6.341217 26 C 5.197624 2.374720 3.628125 2.353576 2.881319 27 C 6.384598 3.626393 2.350657 2.646004 3.600156 28 C 7.542300 4.080907 1.347113 4.031680 4.549129 29 C 7.760708 3.621769 2.354623 4.944179 4.923182 30 C 6.822741 2.350298 3.611932 4.793965 4.419334 31 C 5.501784 1.360862 4.067535 3.679483 3.408678 32 H 8.211818 6.381617 6.059014 4.860695 3.123891 33 H 6.259995 2.847505 5.628570 4.627623 2.133912 34 H 4.158480 4.770549 5.741136 0.973450 3.407026 35 H 2.825547 2.306649 6.169366 3.359522 4.049123 36 H 2.444507 7.088540 10.613445 6.068937 6.810597 37 H 4.403082 8.678101 11.463655 6.684558 7.561972 38 H 6.756318 10.765395 12.822477 8.092253 9.132336 39 H 7.132907 9.715724 9.904142 5.838943 7.729485 40 H 4.941099 7.321488 8.061835 3.636033 5.787148 41 H 6.554037 4.515409 2.590728 2.252348 3.830537 42 H 8.792684 4.510449 2.596575 5.988044 5.881659 43 H 7.245902 2.562581 4.511568 5.762215 5.102565 44 H 3.700115 2.344432 6.346713 3.363885 2.059962 45 H 3.534902 3.915820 6.707737 2.616458 2.062997 46 H 4.286203 4.755364 5.524469 2.578085 5.217779 47 H 3.612529 4.492465 6.536876 3.914003 5.949997 48 H 4.685580 3.634810 4.815227 3.275547 5.188954 6 7 8 9 10 6 N 0.000000 7 N 2.276857 0.000000 8 N 4.831603 6.716296 0.000000 9 N 9.836391 12.078114 7.630304 0.000000 10 C 1.326457 1.359641 6.141139 10.889392 0.000000 11 C 2.215003 1.322796 5.812497 11.819001 2.083782 12 C 2.446220 3.603572 3.348561 10.026322 3.474593 13 C 3.212770 4.411112 2.992279 10.048495 4.222810 14 C 4.647816 5.842969 2.473990 10.048243 5.722201 15 C 5.694122 6.884282 3.136662 10.319806 6.719482 16 C 4.939412 6.482868 1.307235 8.892373 6.170093 17 C 6.373330 8.088986 2.311741 7.762067 7.648727 18 C 5.684189 7.628234 1.378924 6.862059 7.003989 19 C 8.897178 11.150560 6.479061 1.169273 10.006396 20 C 6.181720 8.310298 2.457620 5.398265 7.486900 21 C 7.208170 9.308380 3.740300 4.835049 8.477933 22 C 7.966851 10.141894 4.881031 3.514870 9.188222 23 C 7.834169 10.085862 5.087571 2.592935 9.015975 24 C 6.900484 9.173372 4.237694 3.513749 8.089922 25 C 6.016244 8.249008 2.854233 4.835486 7.280808 26 C 3.678941 4.153689 4.449242 11.407722 4.288307 27 C 3.992518 4.394896 5.227782 11.635057 4.396519 28 C 4.974065 4.805579 6.575089 12.966345 5.066665 29 C 5.617267 5.010065 7.235578 14.024798 5.602153 30 C 5.395543 4.788916 6.700346 13.846509 5.511153 31 C 4.486173 4.355735 5.368133 12.600953 4.882980 32 H 2.100213 2.149117 6.852258 10.880431 1.081343 33 H 3.241374 2.154130 6.170000 12.597209 3.146113 34 H 3.419873 5.337502 2.007646 8.223728 4.651303 35 H 5.092360 5.933549 3.326400 10.952026 6.048402 36 H 7.246571 8.939057 3.355142 7.718350 8.501917 37 H 7.605941 9.582419 4.089792 5.639164 8.863750 38 H 8.846792 10.981179 5.843892 3.496668 10.040837 39 H 7.085241 9.352866 4.873480 3.494948 8.199264 40 H 5.459721 7.663239 2.492820 5.650450 6.710191 41 H 3.882473 4.701513 4.989514 10.861995 4.387272 42 H 6.530478 5.687192 8.309858 15.039427 6.367659 43 H 6.180265 5.327621 7.451703 14.736632 6.219654 44 H 3.295162 3.930131 3.864341 10.781553 4.122803 45 H 2.615261 4.220448 2.750598 9.064255 3.822539 46 H 5.618566 7.046981 2.937768 9.575245 6.685863 47 H 6.657828 7.856938 3.443192 10.498673 7.720610 48 H 5.902814 6.788242 4.144723 11.274468 6.767694 11 12 13 14 15 11 C 0.000000 12 C 2.518912 0.000000 13 C 3.426625 1.551753 0.000000 14 C 4.725797 2.539476 1.565938 0.000000 15 C 5.866800 3.902971 2.550033 1.527392 0.000000 16 C 5.401742 2.908047 2.512355 1.499918 2.486858 17 C 7.070654 4.633871 4.774854 3.907952 4.719555 18 C 6.741430 4.296851 4.262807 3.663615 4.344919 19 C 10.817445 8.939462 8.957461 8.911295 9.215829 20 C 7.596197 5.301253 5.290963 4.923665 5.453310 21 C 8.614428 6.384028 6.559934 6.146806 6.740626 22 C 9.577570 7.470073 7.630734 7.343118 7.847890 23 C 9.646142 7.646810 7.658251 7.539263 7.896260 24 C 8.750963 6.772269 6.606883 6.585330 6.835067 25 C 7.690331 5.555838 5.340923 5.222161 5.534052 26 C 3.252714 2.521063 1.519377 2.532787 3.013212 27 C 3.869363 3.605166 2.534326 3.608620 3.647313 28 C 4.440008 4.741226 3.806342 4.756154 4.660068 29 C 4.522733 5.088795 4.347484 5.117960 5.136350 30 C 3.996782 4.385682 3.842671 4.426179 4.708058 31 C 3.325014 3.094930 2.553242 3.133136 3.683628 32 H 3.127626 4.462984 5.122601 6.639820 7.555357 33 H 1.081722 2.839951 3.683430 4.750255 5.899953 34 H 4.648415 2.640104 1.926277 2.496777 3.038015 35 H 4.700334 2.763788 2.166937 1.094313 2.151512 36 H 7.930222 5.566686 5.823989 4.944422 5.734467 37 H 8.804440 6.559417 6.862355 6.319869 7.021980 38 H 10.421666 8.349927 8.602661 8.278360 8.825014 39 H 9.044177 7.219947 6.940783 7.058243 7.176505 40 H 7.117667 5.034322 4.598151 4.587993 4.766721 41 H 4.337396 3.857451 2.733296 3.847563 3.765635 42 H 5.340024 6.136583 5.431031 6.168299 6.103405 43 H 4.512672 5.055929 4.689888 5.106660 5.442437 44 H 2.667724 1.091746 2.190618 2.700231 4.156853 45 H 3.296351 1.092571 2.172468 2.836904 4.216155 46 H 6.168403 4.194321 2.781553 2.165063 1.092365 47 H 6.775684 4.702478 3.506475 2.169238 1.092163 48 H 5.806905 4.235939 2.802949 2.168675 1.093035 16 17 18 19 20 16 C 0.000000 17 C 2.430183 0.000000 18 C 2.226510 1.375364 0.000000 19 C 7.732861 6.606086 5.692795 0.000000 20 C 3.590074 2.532723 1.463849 4.228996 0.000000 21 C 4.723253 3.010815 2.499376 3.713894 1.404311 22 C 5.977480 4.392117 3.769604 2.450466 2.425878 23 C 6.325314 5.207401 4.269132 1.423666 2.805331 24 C 5.535953 4.952132 3.760981 2.450667 2.426201 25 C 4.152224 3.776255 2.485025 3.715213 1.403840 26 C 3.850236 6.199616 5.750926 10.343062 6.779521 27 C 4.873115 7.227545 6.582634 10.634049 7.428270 28 C 6.123113 8.512215 7.932449 11.983350 8.809088 29 C 6.562509 8.940745 8.554909 13.001878 9.579157 30 C 5.847412 8.139421 7.939877 12.774488 9.093378 31 C 4.502938 6.772822 6.578743 11.510136 7.752107 32 H 7.027348 8.410784 7.666180 10.081065 7.978976 33 H 5.539946 7.245298 7.095300 11.559056 8.099449 34 H 2.491929 4.242648 3.242056 7.160139 3.854348 35 H 2.115517 4.247461 4.327146 9.800894 5.696684 36 H 3.489104 1.080453 2.218853 6.602043 2.938144 37 H 4.834128 2.705027 2.726355 4.579873 2.163469 38 H 6.867668 5.049306 4.643938 2.673053 3.409354 39 H 6.176746 5.896798 4.631530 2.673681 3.409831 40 H 3.767672 4.054945 2.685586 4.590879 2.151857 41 H 4.906458 7.160014 6.333476 9.904944 6.996021 42 H 7.626745 10.007527 9.633216 14.030751 10.653485 43 H 6.486516 8.679078 8.625519 13.646557 9.851127 44 H 3.107379 4.700595 4.680492 9.671259 5.843869 45 H 2.617674 3.878686 3.472325 7.973723 4.373979 46 H 2.766577 4.841505 4.177106 8.508933 5.046254 47 H 2.717320 4.580890 4.417817 9.387309 5.570027 48 H 3.439267 5.747864 5.397881 10.187660 6.497991 21 22 23 24 25 21 C 0.000000 22 C 1.383443 0.000000 23 C 2.412939 1.404685 0.000000 24 C 2.789252 2.428308 1.403275 0.000000 25 C 2.415309 2.789617 2.413134 1.384827 0.000000 26 C 8.069268 9.121055 9.079383 7.958343 6.734304 27 C 8.778060 9.702246 9.464906 8.230190 7.126640 28 C 10.159134 11.088242 10.833941 9.581392 8.498106 29 C 10.888165 11.915652 11.790803 10.597256 9.434849 30 C 10.334145 11.456792 11.492787 10.395886 9.149878 31 C 8.970733 10.112936 10.203533 9.155239 7.880787 32 H 8.928220 9.501101 9.211058 8.291433 7.636715 33 H 9.102443 10.159541 10.330343 9.461982 8.321019 34 H 5.208436 6.094483 5.916889 4.768326 3.576934 35 H 6.810859 8.079654 8.405212 7.537026 6.159783 36 H 2.898631 4.227415 5.275461 5.303274 4.311746 37 H 1.085390 2.131541 3.391232 3.874550 3.404173 38 H 2.146287 1.084644 2.159530 3.410453 3.874244 39 H 3.874051 3.410707 2.158189 1.084813 2.147693 40 H 3.396959 3.874109 3.397270 2.142954 1.084525 41 H 8.366697 9.177397 8.806313 7.516234 6.512475 42 H 11.967992 12.986991 12.837009 11.624553 10.481678 43 H 11.041034 12.214997 12.337006 11.290003 10.013087 44 H 6.825005 8.005998 8.339383 7.562161 6.300976 45 H 5.381154 6.448722 6.679804 5.901229 4.714896 46 H 6.395644 7.373094 7.252558 6.098910 4.879945 47 H 6.755323 7.899370 8.056150 7.097540 5.800955 48 H 7.803902 8.896564 8.891637 7.775418 6.502984 26 27 28 29 30 26 C 0.000000 27 C 1.395839 0.000000 28 C 2.408499 1.386685 0.000000 29 C 2.828213 2.431906 1.387007 0.000000 30 C 2.446364 2.789614 2.383134 1.390596 0.000000 31 C 1.394971 2.379438 2.720450 2.393602 1.385232 32 H 5.185135 5.087040 5.683612 6.323259 6.396746 33 H 3.315788 4.117685 4.514962 4.274144 3.493188 34 H 3.190883 3.607789 4.993811 5.876345 5.632632 35 H 2.731124 3.994156 4.941474 5.000708 4.062046 36 H 7.241064 8.295923 9.573488 9.964837 9.113195 37 H 8.374363 9.220223 10.583039 11.196217 10.519528 38 H 10.106377 10.733400 12.120059 12.915595 12.409241 39 H 8.182018 8.271518 9.575513 10.686765 10.625628 40 H 5.899177 6.173807 7.527931 8.519407 8.329361 41 H 2.149273 1.082641 2.147808 3.406684 3.872130 42 H 3.911799 3.407375 2.148539 1.083811 2.164085 43 H 3.412979 3.872964 3.380962 2.164172 1.083917 44 H 2.868318 4.148098 5.116245 5.177691 4.218845 45 H 3.454920 4.438383 5.671641 6.128119 5.459238 46 H 3.371985 3.688327 4.798039 5.535092 5.331687 47 H 4.009682 4.695770 5.619626 5.974797 5.454402 48 H 2.668048 3.126904 3.894753 4.272845 3.946305 31 32 33 34 35 31 C 0.000000 32 H 5.856598 0.000000 33 H 2.932787 4.161946 0.000000 34 H 4.429101 5.284950 5.208176 0.000000 35 H 2.804648 7.046196 4.478500 3.508018 0.000000 36 H 7.750417 9.242057 8.078938 5.281424 5.187585 37 H 9.138603 9.388589 9.192911 5.754307 6.831870 38 H 11.051403 10.337288 10.984134 7.129003 8.953769 39 H 9.456951 8.292184 9.819878 5.029028 8.071436 40 H 7.115793 7.081509 7.758924 2.741382 5.606966 41 H 3.368934 4.921723 4.799560 3.171911 4.480905 42 H 3.388064 7.010179 5.037964 6.930298 6.004996 43 H 2.136729 7.127814 3.788860 6.552979 4.542536 44 H 2.943331 5.171160 2.575412 3.564374 2.479808 45 H 4.142879 4.689946 3.735643 2.428043 3.230863 46 H 4.338141 7.408625 6.379001 2.593063 3.061360 47 H 4.476760 8.577318 6.724359 3.874450 2.509417 48 H 3.161488 7.608258 5.750007 3.679939 2.478951 36 37 38 39 40 36 H 0.000000 37 H 2.232308 0.000000 38 H 4.673825 2.456059 0.000000 39 H 6.326301 4.959328 4.305642 0.000000 40 H 4.796134 4.300435 4.958746 2.473898 0.000000 41 H 8.234556 8.920637 10.231811 7.452285 5.509093 42 H 11.026928 12.279015 13.991422 11.675960 9.547833 43 H 9.598064 11.140764 13.133748 11.574446 9.238937 44 H 5.551172 6.835262 8.821443 8.099040 5.862779 45 H 4.765502 5.559702 7.302854 6.431970 4.345373 46 H 5.870245 6.834322 8.395270 6.327108 4.010923 47 H 5.496599 6.941291 8.822898 7.516806 5.156589 48 H 6.760827 8.091029 9.886120 8.036376 5.664721 41 42 43 44 45 41 H 0.000000 42 H 4.290657 0.000000 43 H 4.955569 2.523160 0.000000 44 H 4.614728 6.185376 4.680117 0.000000 45 H 4.484580 7.185743 6.128890 1.770747 0.000000 46 H 3.487038 6.496572 6.181717 4.688928 4.362365 47 H 4.838417 6.890721 6.059320 4.806049 4.911203 48 H 3.436680 5.173502 4.681302 4.428810 4.779447 46 47 48 46 H 0.000000 47 H 1.773077 0.000000 48 H 1.771823 1.770307 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): 0.2414642 0.0697704 0.0647443 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 3124.5247332002 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.71D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-12668.chk" B after Tr= 0.016647 -0.003223 0.000158 Rot= 1.000000 -0.000082 -0.000111 -0.000617 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= 39770643. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 206. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3038 2836. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 206. Iteration 1 A^-1*A deviation from orthogonality is 3.28D-15 for 1277 227. Error on total polarization charges = 0.00862 SCF Done: E(RM06L) = -1795.28588976 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000076438 -0.000076784 -0.000189153 2 9 0.000055470 0.000359514 -0.000046660 3 9 -0.000006229 -0.000011293 -0.000049003 4 8 0.000138313 0.000401304 -0.000385463 5 7 0.000004693 -0.000316258 0.000285597 6 7 0.000098571 -0.000000135 0.000174142 7 7 -0.000093841 -0.000078064 0.000008216 8 7 -0.000290121 0.000165643 0.000094269 9 7 -0.000348238 0.000042123 -0.000138258 10 6 -0.000313299 0.000117535 -0.000332285 11 6 0.000183257 -0.000132510 0.000064586 12 6 0.000273194 -0.000225747 -0.000345543 13 6 -0.000441479 -0.000083839 0.000048496 14 6 0.000620325 0.000380083 0.000206108 15 6 -0.000166947 -0.000094962 0.000087907 16 6 -0.000186552 -0.000087645 0.000003903 17 6 0.000008723 -0.000089940 -0.000077059 18 6 0.000154809 -0.000145523 0.000153777 19 6 0.000682951 -0.000079953 0.000232804 20 6 0.000126187 -0.000048163 -0.000015068 21 6 0.000143643 -0.000042818 -0.000232565 22 6 0.000135898 -0.000020697 -0.000346817 23 6 -0.000239939 -0.000029555 0.000080086 24 6 -0.000231646 0.000045011 0.000192336 25 6 -0.000275864 0.000132708 0.000095052 26 6 0.000069473 -0.000222966 -0.000056936 27 6 0.000146845 -0.000025780 0.000177779 28 6 -0.000272572 0.000173150 0.000099788 29 6 0.000337737 -0.000120174 -0.000160556 30 6 -0.000038944 -0.000067929 0.000215091 31 6 -0.000121121 0.000074071 -0.000060502 32 1 0.000022137 0.000033153 0.000008852 33 1 -0.000140925 0.000075400 -0.000130847 34 1 -0.000061063 -0.000152240 0.000136559 35 1 -0.000002831 0.000097678 0.000037417 36 1 0.000028642 0.000034220 0.000015723 37 1 -0.000072404 0.000068779 0.000028335 38 1 0.000062742 -0.000041824 0.000042201 39 1 0.000010756 -0.000018649 0.000049050 40 1 0.000015934 0.000014773 -0.000020577 41 1 -0.000020421 0.000051188 0.000070222 42 1 -0.000011223 0.000000962 0.000039729 43 1 -0.000046540 0.000016901 -0.000015053 44 1 -0.000117144 0.000146609 -0.000113598 45 1 0.000103458 -0.000118088 0.000054039 46 1 0.000043341 0.000035033 -0.000005470 47 1 -0.000059097 -0.000099423 0.000018853 48 1 0.000014904 -0.000034879 0.000000498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000682951 RMS 0.000170592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000803839 RMS 0.000158460 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 9 10 11 12 13 14 15 16 17 DE= -2.34D-05 DEPred=-3.27D-05 R= 7.14D-01 TightC=F SS= 1.41D+00 RLast= 2.21D-01 DXNew= 5.0454D-01 6.6161D-01 Trust test= 7.14D-01 RLast= 2.21D-01 DXMaxT set to 5.05D-01 ITU= 1 -1 1 1 -1 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00000 0.00088 0.00269 0.00401 0.00446 Eigenvalues --- 0.00723 0.00961 0.01132 0.01241 0.01510 Eigenvalues --- 0.01676 0.01677 0.01778 0.01862 0.01941 Eigenvalues --- 0.02047 0.02079 0.02113 0.02130 0.02135 Eigenvalues --- 0.02173 0.02174 0.02189 0.02203 0.02208 Eigenvalues --- 0.02214 0.02225 0.02230 0.02238 0.02251 Eigenvalues --- 0.02256 0.02264 0.02423 0.02444 0.02487 Eigenvalues --- 0.02550 0.03266 0.04477 0.04589 0.04935 Eigenvalues --- 0.05347 0.05472 0.05624 0.05688 0.05952 Eigenvalues --- 0.06229 0.07109 0.07684 0.09575 0.12567 Eigenvalues --- 0.14506 0.15556 0.15846 0.15963 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16006 0.16033 0.16064 0.16124 0.16395 Eigenvalues --- 0.17043 0.18543 0.20304 0.21599 0.22017 Eigenvalues --- 0.22382 0.22778 0.22985 0.23378 0.23610 Eigenvalues --- 0.23773 0.24542 0.24619 0.24883 0.24965 Eigenvalues --- 0.25002 0.25007 0.25286 0.25518 0.25998 Eigenvalues --- 0.27992 0.29393 0.29533 0.30000 0.30666 Eigenvalues --- 0.33089 0.33471 0.34223 0.34380 0.34471 Eigenvalues --- 0.34507 0.34552 0.34877 0.35246 0.35361 Eigenvalues --- 0.35394 0.35444 0.35478 0.35526 0.35634 Eigenvalues --- 0.35718 0.35937 0.36119 0.36552 0.37728 Eigenvalues --- 0.38445 0.40520 0.41441 0.42276 0.42466 Eigenvalues --- 0.43193 0.43790 0.44407 0.45169 0.46400 Eigenvalues --- 0.46625 0.46708 0.46918 0.47195 0.47475 Eigenvalues --- 0.47938 0.48531 0.49172 0.51369 0.51910 Eigenvalues --- 0.52559 0.53438 0.55156 0.58297 0.62817 Eigenvalues --- 0.64667 1.15957 1.85355 Eigenvalue 1 is 1.19D-06 Eigenvector: D2 D16 D15 D27 D14 1 -0.25435 0.25123 0.24734 0.23142 0.22852 D107 D11 D105 D1 D121 1 -0.20902 -0.18299 -0.17842 -0.17432 0.15732 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-6.24435426D-05. 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: 0.95721 0.24102 -0.05018 -0.15571 0.02661 RFO-DIIS coefs: 0.18913 -0.20809 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02825524 RMS(Int)= 0.00036029 Iteration 2 RMS(Cart)= 0.00056543 RMS(Int)= 0.00000386 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000386 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00018 0.00035 -0.00016 0.00018 3.29449 R2 3.23625 0.00007 -0.00014 0.00002 -0.00012 3.23613 R3 2.57166 0.00004 0.00021 0.00007 0.00028 2.57193 R4 2.54567 0.00003 0.00016 -0.00003 0.00013 2.54581 R5 2.66311 -0.00012 0.00015 0.00003 0.00018 2.66329 R6 1.83955 0.00020 -0.00025 0.00009 -0.00016 1.83940 R7 2.56729 -0.00003 -0.00008 0.00001 -0.00007 2.56722 R8 2.55064 -0.00002 -0.00011 0.00013 0.00002 2.55066 R9 2.73234 -0.00039 0.00003 -0.00019 -0.00017 2.73217 R10 2.50664 0.00016 0.00003 0.00009 0.00011 2.50675 R11 2.56935 -0.00017 0.00033 -0.00018 0.00014 2.56949 R12 2.49972 -0.00030 0.00016 -0.00013 0.00003 2.49975 R13 2.47032 -0.00007 0.00013 -0.00005 0.00009 2.47040 R14 2.60579 -0.00000 0.00002 0.00001 0.00002 2.60581 R15 2.20961 -0.00033 0.00017 -0.00006 0.00011 2.20972 R16 2.04344 0.00003 -0.00006 0.00001 -0.00005 2.04340 R17 2.04416 0.00020 -0.00025 0.00011 -0.00014 2.04402 R18 2.93239 -0.00059 0.00089 -0.00016 0.00073 2.93312 R19 2.06310 0.00018 -0.00039 0.00002 -0.00037 2.06273 R20 2.06466 0.00010 -0.00011 0.00008 -0.00003 2.06463 R21 2.95919 -0.00021 0.00144 -0.00035 0.00108 2.96028 R22 2.87121 -0.00012 -0.00030 0.00013 -0.00017 2.87104 R23 2.88635 0.00010 -0.00051 0.00008 -0.00043 2.88592 R24 2.83443 0.00004 0.00003 -0.00006 -0.00003 2.83441 R25 2.06795 0.00005 -0.00004 0.00008 0.00005 2.06800 R26 2.06427 0.00001 -0.00008 0.00002 -0.00006 2.06421 R27 2.06389 0.00010 -0.00010 0.00002 -0.00008 2.06381 R28 2.06554 -0.00001 -0.00002 0.00002 0.00000 2.06554 R29 2.59906 -0.00003 0.00001 0.00003 0.00004 2.59910 R30 2.04176 -0.00000 -0.00002 0.00000 -0.00001 2.04174 R31 2.76627 -0.00004 0.00013 -0.00005 0.00008 2.76635 R32 2.69034 0.00029 -0.00034 0.00010 -0.00024 2.69010 R33 2.65376 -0.00020 0.00017 -0.00005 0.00013 2.65389 R34 2.65287 -0.00031 0.00033 -0.00010 0.00023 2.65310 R35 2.61433 0.00006 0.00004 -0.00003 0.00001 2.61434 R36 2.05109 0.00010 -0.00016 0.00005 -0.00011 2.05098 R37 2.65447 -0.00025 0.00022 -0.00007 0.00015 2.65462 R38 2.04968 0.00003 -0.00009 0.00004 -0.00005 2.04963 R39 2.65180 -0.00018 0.00019 -0.00006 0.00013 2.65194 R40 2.61694 0.00010 -0.00003 0.00000 -0.00003 2.61691 R41 2.05000 -0.00000 -0.00005 0.00002 -0.00002 2.04998 R42 2.04945 0.00002 -0.00003 0.00002 -0.00001 2.04944 R43 2.63775 -0.00013 0.00009 -0.00005 0.00004 2.63779 R44 2.63611 0.00028 -0.00048 0.00015 -0.00033 2.63578 R45 2.62045 -0.00005 0.00000 0.00003 0.00003 2.62049 R46 2.04589 -0.00002 0.00010 -0.00004 0.00006 2.04595 R47 2.62106 -0.00024 0.00021 -0.00011 0.00010 2.62116 R48 2.62785 0.00016 -0.00020 0.00009 -0.00010 2.62774 R49 2.04811 -0.00004 0.00006 -0.00002 0.00004 2.04814 R50 2.61771 -0.00007 0.00002 -0.00007 -0.00006 2.61765 R51 2.04831 0.00005 -0.00007 0.00002 -0.00005 2.04825 A1 1.55974 0.00002 -0.00003 0.00001 -0.00002 1.55971 A2 1.85789 0.00001 -0.00027 -0.00002 -0.00029 1.85761 A3 1.91536 0.00007 0.00031 -0.00005 0.00024 1.91560 A4 2.11909 0.00073 0.00090 0.00021 0.00107 2.12016 A5 2.24365 -0.00080 -0.00174 -0.00016 -0.00193 2.24172 A6 1.77507 -0.00027 -0.00021 -0.00004 -0.00025 1.77482 A7 1.77906 -0.00008 -0.00017 0.00006 -0.00011 1.77895 A8 1.95373 0.00017 -0.00024 0.00002 -0.00022 1.95351 A9 2.02296 0.00019 0.00014 0.00003 0.00017 2.02314 A10 2.11372 -0.00007 -0.00002 -0.00009 -0.00011 2.11361 A11 2.14646 -0.00012 -0.00012 0.00006 -0.00006 2.14641 A12 1.93226 0.00009 -0.00007 -0.00000 -0.00007 1.93219 A13 2.13507 -0.00001 -0.00125 0.00043 -0.00082 2.13425 A14 2.21573 -0.00008 0.00130 -0.00043 0.00086 2.21660 A15 1.96835 -0.00020 0.00083 0.00055 0.00138 1.96973 A16 1.88007 -0.00013 -0.00249 -0.00019 -0.00268 1.87739 A17 1.88340 0.00024 0.00301 0.00011 0.00312 1.88651 A18 1.93249 0.00001 0.00025 -0.00022 0.00003 1.93252 A19 1.90679 0.00005 -0.00085 -0.00020 -0.00105 1.90574 A20 1.89057 0.00005 -0.00073 -0.00007 -0.00080 1.88977 A21 1.91789 0.00014 0.00083 -0.00008 0.00075 1.91864 A22 1.92455 0.00010 -0.00110 0.00042 -0.00068 1.92386 A23 1.86573 -0.00028 0.00005 0.00024 0.00029 1.86602 A24 1.90385 -0.00012 -0.00074 -0.00054 -0.00128 1.90257 A25 1.92586 -0.00016 0.00151 0.00033 0.00183 1.92769 A26 1.92587 0.00033 -0.00051 -0.00035 -0.00086 1.92501 A27 1.93805 0.00000 -0.00020 0.00028 0.00009 1.93814 A28 1.92062 0.00049 -0.00221 0.00055 -0.00167 1.91896 A29 1.88092 -0.00016 0.00030 -0.00030 0.00001 1.88093 A30 1.92793 -0.00040 0.00167 -0.00040 0.00127 1.92920 A31 1.90564 0.00015 0.00007 0.00001 0.00007 1.90572 A32 1.88935 -0.00007 0.00037 -0.00016 0.00021 1.88956 A33 1.92625 -0.00007 0.00073 -0.00022 0.00052 1.92677 A34 1.93225 0.00006 -0.00040 0.00005 -0.00035 1.93190 A35 1.93056 0.00005 -0.00047 0.00020 -0.00027 1.93029 A36 1.89395 0.00000 0.00002 -0.00001 0.00001 1.89396 A37 1.89088 -0.00002 0.00021 -0.00010 0.00011 1.89099 A38 1.88877 -0.00002 -0.00009 0.00008 -0.00001 1.88876 A39 1.98730 -0.00006 0.00005 0.00004 0.00009 1.98739 A40 2.14110 -0.00014 0.00017 0.00005 0.00023 2.14132 A41 2.15475 0.00020 -0.00026 -0.00008 -0.00034 2.15441 A42 1.93190 0.00003 -0.00002 -0.00001 -0.00003 1.93188 A43 2.10224 -0.00001 0.00003 0.00001 0.00004 2.10227 A44 2.24886 -0.00003 -0.00002 0.00001 -0.00002 2.24884 A45 1.99208 -0.00017 0.00024 -0.00006 0.00018 1.99226 A46 2.08785 0.00013 -0.00018 0.00013 -0.00006 2.08779 A47 2.20323 0.00004 -0.00005 -0.00007 -0.00012 2.20311 A48 2.11594 0.00001 -0.00002 -0.00003 -0.00004 2.11590 A49 2.09628 0.00009 -0.00017 0.00006 -0.00011 2.09618 A50 2.07096 -0.00010 0.00019 -0.00004 0.00015 2.07111 A51 2.11115 0.00005 -0.00009 0.00002 -0.00007 2.11107 A52 2.09675 -0.00004 0.00002 0.00004 0.00005 2.09680 A53 2.07524 -0.00001 0.00008 -0.00005 0.00002 2.07526 A54 2.09199 0.00012 -0.00026 0.00008 -0.00018 2.09182 A55 2.10042 0.00002 -0.00013 0.00004 -0.00009 2.10033 A56 2.09076 -0.00014 0.00039 -0.00013 0.00026 2.09102 A57 2.09584 0.00017 -0.00023 0.00005 -0.00018 2.09566 A58 2.09786 0.00007 -0.00029 0.00011 -0.00018 2.09768 A59 2.08948 -0.00024 0.00052 -0.00016 0.00036 2.08984 A60 2.09232 0.00016 -0.00039 0.00013 -0.00026 2.09205 A61 2.09041 -0.00013 0.00030 -0.00010 0.00020 2.09062 A62 2.10046 -0.00002 0.00009 -0.00003 0.00006 2.10051 A63 2.11047 0.00001 0.00004 -0.00004 0.00001 2.11047 A64 2.07968 -0.00000 -0.00014 0.00005 -0.00009 2.07959 A65 2.09302 -0.00001 0.00010 -0.00001 0.00009 2.09311 A66 2.10673 -0.00065 0.00054 -0.00008 0.00046 2.10718 A67 2.13439 0.00061 -0.00033 0.00006 -0.00027 2.13412 A68 2.04187 0.00004 -0.00016 0.00002 -0.00015 2.04172 A69 2.09261 0.00000 -0.00001 -0.00002 -0.00004 2.09257 A70 2.08970 -0.00007 0.00022 -0.00012 0.00010 2.08981 A71 2.10086 0.00007 -0.00021 0.00014 -0.00006 2.10080 A72 2.06983 -0.00001 -0.00008 0.00000 -0.00007 2.06976 A73 2.07512 -0.00009 0.00014 -0.00006 0.00008 2.07521 A74 2.13823 0.00010 -0.00007 0.00005 -0.00001 2.13822 A75 2.06266 -0.00005 0.00009 -0.00003 0.00006 2.06271 A76 2.09998 0.00004 -0.00006 0.00001 -0.00005 2.09994 A77 2.12054 0.00002 -0.00003 0.00002 -0.00001 2.12052 A78 2.07959 0.00008 -0.00029 0.00004 -0.00025 2.07934 A79 2.12053 -0.00003 0.00002 -0.00002 0.00000 2.12054 A80 2.08305 -0.00004 0.00027 -0.00002 0.00025 2.08330 A81 2.07716 0.00035 -0.00075 0.00010 -0.00065 2.07651 A82 2.05441 -0.00019 0.00028 -0.00005 0.00022 2.05464 A83 2.15139 -0.00016 0.00044 -0.00006 0.00039 2.15178 A84 3.14386 -0.00027 0.00031 0.00015 0.00046 3.14432 A85 3.13838 0.00025 -0.00040 0.00361 0.00320 3.14158 D1 -0.00048 -0.00001 0.00022 0.00007 0.00029 -0.00019 D2 -3.13245 -0.00010 0.00336 -0.00069 0.00266 -3.12979 D3 0.00447 0.00000 -0.00021 0.00010 -0.00011 0.00436 D4 -3.11800 -0.00001 0.00051 -0.00026 0.00024 -3.11776 D5 1.22360 0.00014 -0.00544 0.00150 -0.00394 1.21966 D6 -0.87564 0.00014 -0.00435 0.00195 -0.00240 -0.87805 D7 -2.96948 -0.00014 -0.00315 0.00199 -0.00116 -2.97064 D8 0.00992 -0.00003 0.00057 0.00037 0.00093 0.01085 D9 3.05195 -0.00017 -0.00534 0.00036 -0.00500 3.04695 D10 -0.01202 0.00003 -0.00065 -0.00027 -0.00092 -0.01295 D11 -3.13751 -0.00003 0.00064 -0.00008 0.00056 -3.13694 D12 -3.04494 0.00005 0.00560 -0.00029 0.00530 -3.03963 D13 0.11277 -0.00000 0.00690 -0.00010 0.00679 0.11956 D14 -1.37107 -0.00012 0.02936 -0.00081 0.02855 -1.34252 D15 2.77435 0.00010 0.03026 -0.00075 0.02950 2.80385 D16 0.73668 -0.00002 0.03086 -0.00063 0.03023 0.76691 D17 1.65061 -0.00019 0.02241 -0.00081 0.02160 1.67221 D18 -0.48716 0.00002 0.02330 -0.00075 0.02255 -0.46461 D19 -2.52482 -0.00010 0.02390 -0.00063 0.02328 -2.50154 D20 -0.00510 0.00003 -0.00033 -0.00036 -0.00069 -0.00579 D21 3.12813 -0.00001 -0.00041 -0.00023 -0.00064 3.12750 D22 -0.00172 -0.00001 -0.00004 0.00021 0.00017 -0.00155 D23 -3.13478 0.00003 0.00004 0.00007 0.00012 -3.13466 D24 0.00813 -0.00001 0.00041 0.00005 0.00046 0.00858 D25 3.13269 0.00005 -0.00099 -0.00015 -0.00114 3.13155 D26 -0.00367 0.00001 -0.00016 -0.00022 -0.00038 -0.00405 D27 3.12821 0.00010 -0.00332 0.00055 -0.00277 3.12545 D28 0.00730 -0.00001 -0.00000 0.00030 0.00029 0.00759 D29 -3.14123 -0.00002 0.00096 0.00006 0.00101 -3.14021 D30 1.19131 0.00013 0.03021 0.00087 0.03108 1.22239 D31 -2.98014 0.00026 0.02890 0.00100 0.02990 -2.95024 D32 -0.86177 0.00049 0.02875 0.00042 0.02917 -0.83261 D33 -2.98377 -0.00017 0.02776 0.00084 0.02860 -2.95517 D34 -0.87204 -0.00004 0.02645 0.00098 0.02742 -0.84461 D35 1.24633 0.00019 0.02629 0.00040 0.02669 1.27302 D36 -0.90303 -0.00008 0.02647 0.00050 0.02697 -0.87606 D37 1.20871 0.00005 0.02516 0.00063 0.02579 1.23450 D38 -2.95611 0.00028 0.02501 0.00005 0.02506 -2.93105 D39 -0.99147 0.00019 0.00395 0.00061 0.00456 -0.98690 D40 1.14866 0.00002 0.00441 0.00068 0.00509 1.15374 D41 -3.07783 0.00011 0.00380 0.00062 0.00442 -3.07341 D42 -3.09914 0.00003 0.00409 0.00079 0.00488 -3.09426 D43 -0.95901 -0.00014 0.00455 0.00085 0.00540 -0.95361 D44 1.09768 -0.00004 0.00393 0.00080 0.00473 1.10241 D45 1.06568 0.00010 0.00302 0.00095 0.00397 1.06966 D46 -3.07738 -0.00007 0.00348 0.00102 0.00450 -3.07288 D47 -1.02068 0.00003 0.00287 0.00096 0.00383 -1.01685 D48 0.01340 0.00014 0.00584 0.00044 0.00628 0.01968 D49 -3.10638 0.00028 0.00378 0.00041 0.00419 -3.10219 D50 2.09836 0.00005 0.00771 0.00068 0.00838 2.10674 D51 -1.02141 0.00019 0.00564 0.00064 0.00629 -1.01513 D52 -2.07959 0.00000 0.00743 -0.00001 0.00742 -2.07218 D53 1.08382 0.00014 0.00536 -0.00004 0.00532 1.08914 D54 1.02741 0.00013 0.00336 -0.00050 0.00286 1.03027 D55 3.12468 0.00012 0.00360 -0.00062 0.00298 3.12765 D56 -1.06492 0.00017 0.00292 -0.00036 0.00256 -1.06235 D57 -1.10848 -0.00022 0.00515 -0.00112 0.00404 -1.10444 D58 0.98878 -0.00023 0.00540 -0.00124 0.00416 0.99294 D59 3.08237 -0.00018 0.00472 -0.00098 0.00374 3.08611 D60 3.09895 0.00002 0.00365 -0.00069 0.00296 3.10191 D61 -1.08698 0.00001 0.00390 -0.00081 0.00309 -1.08389 D62 1.00662 0.00006 0.00322 -0.00055 0.00267 1.00929 D63 2.23426 0.00009 -0.00604 0.00094 -0.00510 2.22915 D64 -0.89679 -0.00001 -0.00261 0.00010 -0.00251 -0.89930 D65 -1.90285 0.00015 -0.00667 0.00140 -0.00527 -1.90811 D66 1.24929 0.00006 -0.00324 0.00057 -0.00267 1.24662 D67 0.18278 0.00005 -0.00537 0.00108 -0.00430 0.17849 D68 -2.94827 -0.00005 -0.00194 0.00024 -0.00170 -2.94997 D69 -0.00756 0.00001 0.00017 -0.00024 -0.00007 -0.00764 D70 3.14150 0.00002 -0.00087 0.00002 -0.00085 3.14065 D71 3.11286 0.00002 -0.00062 0.00016 -0.00047 3.11239 D72 -0.02126 0.00004 -0.00166 0.00042 -0.00125 -0.02251 D73 3.00859 0.00001 -0.00116 -0.00090 -0.00206 3.00653 D74 -0.13278 -0.00000 -0.00026 -0.00107 -0.00133 -0.13410 D75 -0.14085 -0.00000 -0.00007 -0.00117 -0.00124 -0.14209 D76 3.00097 -0.00002 0.00083 -0.00134 -0.00051 3.00046 D77 3.13796 -0.00002 0.00118 -0.00042 0.00076 3.13873 D78 -0.01438 -0.00003 0.00128 -0.00062 0.00066 -0.01372 D79 -0.00386 -0.00001 0.00029 -0.00025 0.00004 -0.00382 D80 3.12699 -0.00001 0.00039 -0.00046 -0.00007 3.12692 D81 -3.13957 0.00003 -0.00133 0.00048 -0.00086 -3.14043 D82 -0.00396 0.00002 -0.00103 0.00040 -0.00062 -0.00459 D83 0.00224 0.00001 -0.00046 0.00032 -0.00014 0.00210 D84 3.13785 0.00001 -0.00015 0.00024 0.00009 3.13795 D85 0.00278 0.00001 0.00014 0.00005 0.00019 0.00297 D86 3.13927 -0.00000 -0.00007 -0.00001 -0.00008 3.13919 D87 -3.12819 0.00001 0.00004 0.00025 0.00029 -3.12789 D88 0.00830 0.00000 -0.00017 0.00020 0.00003 0.00833 D89 3.14029 -0.00001 -0.00050 0.00001 -0.00049 3.13980 D90 -0.00006 -0.00000 -0.00042 0.00010 -0.00032 -0.00038 D91 0.00377 -0.00000 -0.00028 0.00006 -0.00022 0.00355 D92 -3.13658 0.00000 -0.00020 0.00015 -0.00005 -3.13663 D93 3.14131 0.00001 0.00034 0.00005 0.00039 -3.14148 D94 0.00168 0.00001 0.00025 0.00001 0.00026 0.00194 D95 -0.00153 0.00000 0.00026 -0.00004 0.00021 -0.00131 D96 -3.14116 -0.00000 0.00017 -0.00008 0.00009 -3.14107 D97 0.00041 -0.00001 0.00018 -0.00017 0.00001 0.00042 D98 -3.13516 -0.00000 -0.00013 -0.00009 -0.00022 -3.13538 D99 3.14004 -0.00000 0.00027 -0.00013 0.00014 3.14017 D100 0.00447 0.00000 -0.00004 -0.00006 -0.00010 0.00437 D101 -3.12481 0.00004 -0.00255 -0.00002 -0.00258 -3.12738 D102 0.01327 0.00004 -0.00166 -0.00033 -0.00199 0.01128 D103 -0.00391 -0.00009 -0.00060 0.00001 -0.00059 -0.00451 D104 3.13416 -0.00008 0.00029 -0.00030 -0.00001 3.13416 D105 0.00588 0.00011 0.00395 0.00043 0.00438 0.01026 D106 3.12429 -0.00006 0.00247 -0.00007 0.00240 3.12668 D107 -3.11466 0.00025 0.00195 0.00040 0.00235 -3.11231 D108 0.00375 0.00008 0.00047 -0.00010 0.00037 0.00411 D109 -3.14151 0.00004 0.00019 0.00013 0.00032 -3.14119 D110 0.00054 0.00004 0.00004 0.00009 0.00014 0.00068 D111 0.00362 0.00003 -0.00071 0.00043 -0.00027 0.00335 D112 -3.13751 0.00003 -0.00086 0.00040 -0.00045 -3.13797 D113 -3.13791 0.00002 0.00052 -0.00014 0.00039 -3.13753 D114 -0.00051 -0.00002 -0.00012 -0.00014 -0.00026 -0.00076 D115 0.00322 0.00002 0.00067 -0.00010 0.00057 0.00379 D116 3.14063 -0.00002 0.00003 -0.00011 -0.00007 3.14055 D117 -0.00340 -0.00003 -0.00080 0.00001 -0.00078 -0.00419 D118 3.13353 -0.00007 -0.00120 -0.00005 -0.00125 3.13229 D119 -3.14076 0.00001 -0.00015 0.00002 -0.00013 -3.14089 D120 -0.00382 -0.00003 -0.00055 -0.00004 -0.00060 -0.00442 D121 3.11863 -0.00018 -0.00124 -0.00040 -0.00164 3.11699 D122 -0.00006 -0.00002 0.00024 0.00009 0.00033 0.00027 D123 -0.01841 -0.00014 -0.00084 -0.00034 -0.00118 -0.01959 D124 -3.13710 0.00002 0.00063 0.00015 0.00078 -3.13632 Item Value Threshold Converged? Maximum Force 0.000804 0.000002 NO RMS Force 0.000158 0.000001 NO Maximum Displacement 0.208387 0.000006 NO RMS Displacement 0.028353 0.000004 NO Predicted change in Energy=-6.564903D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.864395 8.172183 6.744738 2 9 0 -1.808967 10.923709 2.991637 3 9 0 2.398082 9.356137 -0.058829 4 8 0 1.190139 8.327264 4.468598 5 7 0 1.072426 11.293971 4.958017 6 7 0 2.361811 11.065461 5.319723 7 7 0 2.186726 12.998332 4.128709 8 7 0 -0.464912 7.286474 6.519414 9 7 0 3.533072 3.927198 12.082314 10 6 0 2.977620 12.118937 4.799516 11 6 0 0.994186 12.438080 4.246177 12 6 0 0.032362 10.323707 5.217252 13 6 0 0.058910 9.131428 4.223824 14 6 0 -1.251382 8.291168 4.400051 15 6 0 -1.243487 7.065333 3.489285 16 6 0 -1.406700 7.880133 5.834149 17 6 0 -2.133190 7.445293 8.112063 18 6 0 -0.853909 7.034531 7.818134 19 6 0 2.782856 4.457486 11.358915 20 6 0 0.075400 6.374529 8.736699 21 6 0 -0.220304 6.245305 10.103498 22 6 0 0.660624 5.617491 10.965903 23 6 0 1.871978 5.102441 10.475288 24 6 0 2.180496 5.227965 9.112044 25 6 0 1.289589 5.856725 8.258437 26 6 0 0.174552 9.633802 2.794670 27 6 0 1.251191 9.255914 1.990635 28 6 0 1.348360 9.738239 0.694155 29 6 0 0.407465 10.597327 0.145869 30 6 0 -0.667357 10.986038 0.937872 31 6 0 -0.761350 10.501664 2.232217 32 1 0 4.043351 12.257985 4.918394 33 1 0 0.056936 12.815016 3.859596 34 1 0 1.033829 7.884283 5.321110 35 1 0 -2.097458 8.931965 4.133387 36 1 0 -2.681477 7.344707 9.037603 37 1 0 -1.145915 6.648952 10.501314 38 1 0 0.423149 5.525183 12.020170 39 1 0 3.115520 4.830059 8.732315 40 1 0 1.524408 5.949153 7.203686 41 1 0 2.007740 8.589202 2.384720 42 1 0 0.519088 10.953524 -0.871654 43 1 0 -1.428998 11.662039 0.566737 44 1 0 -0.924926 10.845916 5.168468 45 1 0 0.165693 9.946960 6.234090 46 1 0 -0.382436 6.431153 3.712001 47 1 0 -2.152845 6.476418 3.627041 48 1 0 -1.186909 7.366232 2.440008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.771854 0.000000 3 F 8.682393 5.427881 0.000000 4 O 4.652323 4.232916 4.797427 0.000000 5 N 5.332588 3.508015 5.539072 3.009110 0.000000 6 N 6.141250 4.778647 5.643751 3.097572 1.358514 7 N 7.459835 4.643550 5.553894 4.788276 2.198695 8 N 2.567639 5.242250 7.466828 2.833423 4.567428 9 N 9.350786 12.654207 13.347994 9.100471 10.539437 10 C 7.313679 5.254371 5.618936 4.204923 2.082176 11 C 6.271311 3.424158 5.477442 4.121490 1.349750 12 C 3.918351 2.950230 5.862581 2.426255 1.445804 13 C 3.977546 2.866971 4.885012 1.409352 2.498569 14 C 2.848425 3.037236 5.859553 2.442750 3.837738 15 C 3.801372 3.931220 5.576551 2.911023 5.040040 16 C 1.743370 4.183904 7.168135 2.967866 4.309056 17 C 1.712486 6.198651 9.536626 5.009714 5.919148 18 C 2.547251 6.271596 8.832432 4.131426 5.480316 19 C 8.184195 11.528583 12.430194 8.061538 9.520220 20 C 3.980184 7.566480 9.573200 4.824158 6.282786 21 C 4.688853 8.659670 10.945598 6.170575 7.323670 22 C 6.063864 9.891600 11.770342 7.059619 8.275669 23 C 6.765616 10.170623 11.372702 6.851621 8.331543 24 C 6.302657 9.263731 10.059526 5.669925 7.435065 25 C 4.990813 7.938171 9.091290 4.525078 6.364241 26 C 5.193704 2.374237 3.628174 2.353825 2.870960 27 C 6.380753 3.626032 2.350683 2.646964 3.604301 28 C 7.537201 4.080744 1.347184 4.032655 4.547193 29 C 7.754448 3.621807 2.354785 4.944871 4.907571 30 C 6.816484 2.350555 3.612050 4.794309 4.391268 31 C 5.496556 1.361007 4.067326 3.679365 3.379418 32 H 8.230813 6.304151 5.991693 4.877879 3.123666 33 H 6.197913 2.794994 5.727030 4.668507 2.133383 34 H 4.160018 4.769282 5.742064 0.973367 3.429184 35 H 2.825707 2.313842 6.161532 3.359513 4.038223 36 H 2.444465 7.079848 10.610979 6.068826 6.806725 37 H 4.402871 8.666513 11.463219 6.683378 7.564746 38 H 6.756089 10.753644 12.824929 8.091117 9.141908 39 H 7.132996 9.712802 9.913845 5.840960 7.758976 40 H 4.941061 7.321131 8.069385 3.639760 5.815015 41 H 6.551440 4.515033 2.590655 2.253803 3.848694 42 H 8.785968 4.510625 2.596719 5.988809 5.865761 43 H 7.239279 2.563132 4.511658 5.762389 5.067143 44 H 3.659921 2.350782 6.370751 3.362578 2.057779 45 H 3.548526 3.920054 6.703243 2.605738 2.065179 46 H 4.288216 4.768330 5.523221 2.576948 5.226487 47 H 3.619662 4.505595 6.526052 3.912721 5.948334 48 H 4.689799 3.653340 4.801674 3.269422 5.183831 6 7 8 9 10 6 N 0.000000 7 N 2.277094 0.000000 8 N 4.869329 6.735872 0.000000 9 N 9.902489 12.139108 7.629840 0.000000 10 C 1.326517 1.359717 6.177522 10.975074 0.000000 11 C 2.215170 1.322812 5.816840 11.844243 2.083757 12 C 2.446841 3.602753 3.341810 10.014957 3.474464 13 C 3.200755 4.414702 2.991317 10.045381 4.216100 14 C 4.647328 5.835375 2.473792 10.047507 5.718028 15 C 5.687679 6.883001 3.136361 10.320055 6.713669 16 C 4.961111 6.482067 1.307282 8.891940 6.185482 17 C 6.411538 8.084864 2.311906 7.761856 7.676998 18 C 5.729861 7.643575 1.378937 6.861803 7.045839 19 C 8.961833 11.206127 6.478575 1.169331 10.087689 20 C 6.237647 8.340625 2.457627 5.397968 7.544701 21 C 7.265378 9.332484 3.740257 4.834994 8.535718 22 C 8.028310 10.176100 4.880942 3.514886 9.255355 23 C 7.897937 10.135247 5.087238 2.592867 9.092197 24 C 6.963544 9.231049 4.237614 3.513397 8.168158 25 C 6.075906 8.298316 2.854234 4.835114 7.350433 26 C 3.634507 4.141083 4.448885 11.406371 4.248823 27 C 3.948514 4.410474 5.228149 11.638048 4.366608 28 C 4.917772 4.809078 6.575162 12.970402 5.017589 29 C 5.550440 4.979318 7.234975 14.026359 5.529685 30 C 5.327550 4.730387 6.699356 13.844472 5.429697 31 C 4.427718 4.303624 5.367065 12.597225 4.815235 32 H 2.100180 2.149133 6.899538 10.999280 1.081319 33 H 3.241197 2.154537 6.157251 12.597218 3.146167 34 H 3.447236 5.376290 2.009858 8.223053 4.688569 35 H 5.083726 5.906741 3.326556 10.951530 6.029671 36 H 7.287071 8.930852 3.355269 7.718176 8.531122 37 H 7.658889 9.593290 4.089710 5.639186 8.912619 38 H 8.907811 11.010600 5.843725 3.497004 10.106471 39 H 7.148014 9.422129 4.873437 3.494567 8.283336 40 H 5.516083 7.719137 2.492799 5.650137 6.779240 41 H 3.856354 4.744888 4.990671 10.867577 4.385309 42 H 6.460751 5.653838 8.309235 15.041896 6.290050 43 H 6.108765 5.248503 7.450463 14.732903 6.127272 44 H 3.297531 3.923820 3.834879 10.749124 4.121476 45 H 2.628696 4.222330 2.749048 9.043146 3.831764 46 H 5.620717 7.064140 2.935974 9.574086 6.695038 47 H 6.656320 7.849771 3.445450 10.503323 7.715852 48 H 5.879666 6.778914 4.143573 11.272943 6.745279 11 12 13 14 15 11 C 0.000000 12 C 2.517671 0.000000 13 C 3.436451 1.552138 0.000000 14 C 4.718383 2.539100 1.566511 0.000000 15 C 5.869112 3.902647 2.550398 1.527163 0.000000 16 C 5.390807 2.902157 2.511354 1.499904 2.487755 17 C 7.046523 4.621127 4.771453 3.907957 4.722924 18 C 6.735925 4.285877 4.260197 3.663389 4.346453 19 C 10.838831 8.927361 8.954057 8.910555 9.216472 20 C 7.601027 5.290025 5.288365 4.923451 5.454541 21 C 8.610091 6.369662 6.555778 6.146380 6.742933 22 C 9.580523 7.455882 7.626627 7.342665 7.849949 23 C 9.663537 7.634969 7.655113 7.538692 7.897044 24 C 8.778939 6.763910 6.605517 6.585126 6.834837 25 C 7.713606 5.548274 5.340070 5.222087 5.533716 26 C 3.262307 2.522912 1.519287 2.532430 3.015022 27 C 3.908925 3.610648 2.534593 3.605397 3.642528 28 C 4.475650 4.746897 3.806503 4.752509 4.655626 29 C 4.532674 5.092592 4.347420 5.115486 5.136054 30 C 3.976687 4.386500 3.842463 4.426070 4.713127 31 C 3.299643 3.093878 2.552816 3.134633 3.690671 32 H 3.127574 4.463046 5.112100 6.636153 7.546963 33 H 1.081648 2.837332 3.701552 4.740146 5.906529 34 H 4.679116 2.639036 1.926104 2.497218 3.035198 35 H 4.675877 2.765473 2.167461 1.094338 2.151383 36 H 7.900046 5.552878 5.820187 4.944477 5.738441 37 H 8.787536 6.543201 6.857199 6.319289 7.025058 38 H 10.418695 8.334161 8.597714 8.277738 8.827555 39 H 9.083362 7.213993 6.940542 7.058160 7.175426 40 H 7.150816 5.030789 4.599362 4.588073 4.764858 41 H 4.393879 3.864435 2.733907 3.843470 3.756690 42 H 5.349936 6.140711 5.430993 6.165514 6.102662 43 H 4.473516 5.055096 4.689579 5.107701 5.450267 44 H 2.658684 1.091551 2.190835 2.687709 4.148969 45 H 3.293004 1.092554 2.172019 2.848412 4.221791 46 H 6.185758 4.194020 2.783564 2.165210 1.092335 47 H 6.769678 4.701651 3.506720 2.168754 1.092121 48 H 5.808879 4.236315 2.801782 2.168279 1.093035 16 17 18 19 20 16 C 0.000000 17 C 2.430178 0.000000 18 C 2.226391 1.375384 0.000000 19 C 7.732394 6.605796 5.692481 0.000000 20 C 3.590022 2.532701 1.463891 4.228639 0.000000 21 C 4.723085 3.010799 2.499444 3.713669 1.404379 22 C 5.977313 4.392113 3.769650 2.450294 2.425891 23 C 6.324988 5.207222 4.268946 1.423538 2.805102 24 C 5.535934 4.952211 3.761050 2.450490 2.426298 25 C 4.152267 3.776293 2.485090 3.714926 1.403962 26 C 3.848915 6.195959 5.748837 10.341362 6.777934 27 C 4.871320 7.225252 6.582228 10.636520 7.429282 28 C 6.120658 8.509063 7.931652 11.986711 8.810079 29 C 6.559792 8.935910 8.552674 13.002789 9.578342 30 C 5.845238 8.133546 7.936449 12.772004 9.090622 31 C 4.501424 6.767270 6.575108 11.506089 7.748656 32 H 7.050338 8.456430 7.725032 10.193966 8.058483 33 H 5.513090 7.191249 7.064960 11.555030 8.078759 34 H 2.493874 4.244071 3.243572 7.159407 3.855410 35 H 2.115677 4.247510 4.327128 9.800341 5.696690 36 H 3.489106 1.080445 2.218856 6.601777 2.938054 37 H 4.833864 2.705068 2.726425 4.579655 2.163512 38 H 6.867386 5.049257 4.643933 2.673098 3.409326 39 H 6.176794 5.896873 4.631607 2.673668 3.409946 40 H 3.767719 4.054825 2.685513 4.590718 2.151906 41 H 4.905073 7.159490 6.334668 9.909997 6.999025 42 H 7.623791 10.002471 9.630993 14.032461 10.652910 43 H 6.484516 8.672300 8.621330 13.642448 9.847297 44 H 3.077517 4.657134 4.642460 9.637495 5.807428 45 H 2.627575 3.882009 3.468577 7.952842 4.362736 46 H 2.766256 4.842950 4.176922 8.508215 5.045831 47 H 2.720013 4.588521 4.423119 9.392502 5.575308 48 H 3.439854 5.750992 5.398625 10.186596 6.498093 21 22 23 24 25 21 C 0.000000 22 C 1.383448 0.000000 23 C 2.412885 1.404764 0.000000 24 C 2.789589 2.428690 1.403344 0.000000 25 C 2.415579 2.789839 2.412996 1.384811 0.000000 26 C 8.065778 9.117898 9.077796 7.958921 6.735159 27 C 8.777676 9.702697 9.467104 8.234224 7.130308 28 C 10.158594 11.088840 10.836760 9.586234 8.502233 29 C 10.885245 11.913689 11.791330 10.600282 9.437436 30 C 10.328751 11.451910 11.490311 10.396286 9.150419 31 C 8.964730 10.107147 10.199718 9.154146 7.880173 32 H 9.012013 9.597467 9.316424 8.395125 7.727562 33 H 9.067760 10.132541 10.322091 9.468952 8.323884 34 H 5.208678 6.094367 5.916645 4.768863 3.578308 35 H 6.810585 8.079358 8.404844 7.537078 6.159970 36 H 2.898652 4.227440 5.275287 5.303294 4.311677 37 H 1.085331 2.131510 3.391173 3.874827 3.404380 38 H 2.146216 1.084617 2.159740 3.410836 3.874439 39 H 3.874376 3.411082 2.158365 1.084801 2.147703 40 H 3.397151 3.874326 3.397221 2.142988 1.084520 41 H 8.368845 9.180549 8.810972 7.522277 6.517877 42 H 11.965282 12.985416 12.838169 11.628264 10.484731 43 H 11.034118 12.208429 12.333052 11.289289 10.012724 44 H 6.783556 7.966219 8.304970 7.533712 6.272480 45 H 5.368758 6.432676 6.660972 5.883109 4.700122 46 H 6.396253 7.373541 7.251890 6.097274 4.878085 47 H 6.762589 7.906469 8.061358 7.100826 5.803809 48 H 7.805119 8.897323 8.890853 7.773524 6.501213 26 27 28 29 30 26 C 0.000000 27 C 1.395859 0.000000 28 C 2.408505 1.386702 0.000000 29 C 2.828211 2.431959 1.387059 0.000000 30 C 2.446437 2.789707 2.383173 1.390541 0.000000 31 C 1.394794 2.379196 2.720171 2.393351 1.385201 32 H 5.134603 5.037892 5.608591 6.225307 6.297077 33 H 3.356788 4.193622 4.599386 4.339676 3.522249 34 H 3.190936 3.608418 4.994477 5.876739 5.632735 35 H 2.728876 3.988706 4.934780 4.994834 4.059029 36 H 7.236786 8.293271 9.569834 9.959118 9.106132 37 H 8.369308 9.218135 10.580429 11.190974 10.511839 38 H 10.102099 10.732920 12.119591 12.912239 12.402721 39 H 8.184184 8.277328 9.582542 10.692146 10.628244 40 H 5.902387 6.179418 7.534067 8.524427 8.332735 41 H 2.149379 1.082671 2.147809 3.406744 3.872253 42 H 3.911816 3.407426 2.148573 1.083830 2.164045 43 H 3.413035 3.873027 3.380970 2.164102 1.083889 44 H 2.883226 4.166799 5.139480 5.202265 4.240746 45 H 3.453658 4.434271 5.668611 6.127631 5.461097 46 H 3.377675 3.689323 4.799986 5.540599 5.340781 47 H 4.009824 4.689443 5.612462 5.971234 5.456645 48 H 2.668564 3.117237 3.886130 4.271426 3.953397 31 32 33 34 35 31 C 0.000000 32 H 5.778007 0.000000 33 H 2.944410 4.162072 0.000000 34 H 4.428839 5.324348 5.234737 0.000000 35 H 2.804208 7.027673 4.449096 3.509029 0.000000 36 H 7.743807 9.291476 8.014671 5.282704 5.187660 37 H 9.130676 9.463548 9.142188 5.754288 6.831404 38 H 11.044113 10.434161 10.948550 7.128512 8.953267 39 H 9.457721 8.401247 9.841639 5.029715 8.071611 40 H 7.117974 7.167217 7.776663 2.743991 5.607301 41 H 3.368773 4.901345 4.882459 3.172980 4.475262 42 H 3.387877 6.902659 5.105239 6.930766 5.998620 43 H 2.136831 7.017028 3.792134 6.552940 4.541050 44 H 2.960884 5.171098 2.560186 3.554053 2.471727 45 H 4.145129 4.701928 3.725022 2.416988 3.250388 46 H 4.347689 7.415857 6.400667 2.589714 3.061524 47 H 4.481562 8.572453 6.716773 3.873866 2.507821 48 H 3.170996 7.578078 5.766423 3.674344 2.479547 36 37 38 39 40 36 H 0.000000 37 H 2.232594 0.000000 38 H 4.673872 2.455961 0.000000 39 H 6.326281 4.959592 4.306048 0.000000 40 H 4.795862 4.300546 4.958936 2.474008 0.000000 41 H 8.233978 8.921278 10.234307 7.459912 5.515967 42 H 11.020914 12.273792 13.988396 11.682230 9.553298 43 H 9.589768 11.131352 13.125266 11.576064 9.241686 44 H 5.505829 6.789889 8.779142 8.075688 5.841202 45 H 4.768416 5.550349 7.286777 6.412900 4.332284 46 H 5.872156 6.835576 8.396155 6.324772 4.007523 47 H 5.505230 6.949770 8.830923 7.518642 5.156800 48 H 6.764796 8.093258 9.887429 8.033442 5.661447 41 42 43 44 45 41 H 0.000000 42 H 4.290697 0.000000 43 H 4.955660 2.523093 0.000000 44 H 4.630609 6.211266 4.700647 0.000000 45 H 4.478202 7.185377 6.132163 1.770063 0.000000 46 H 3.483072 6.501882 6.192749 4.680355 4.361453 47 H 4.828839 6.886360 6.064658 4.793359 4.921075 48 H 3.421184 5.171672 4.692730 4.429598 4.783801 46 47 48 46 H 0.000000 47 H 1.773025 0.000000 48 H 1.771868 1.770268 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): 0.2423142 0.0695698 0.0647563 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 3125.2283976628 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-12668.chk" B after Tr= -0.000450 -0.000405 0.001409 Rot= 1.000000 0.000097 0.000148 0.000123 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= 39508923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 989. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1278 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 989. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 2769 2657. Error on total polarization charges = 0.00862 SCF Done: E(RM06L) = -1795.28590338 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000122107 -0.000085054 -0.000238007 2 9 -0.000058673 0.000256334 -0.000039095 3 9 -0.000032605 0.000010458 -0.000035929 4 8 0.000183890 0.000529660 -0.000456672 5 7 -0.000017235 -0.000361847 0.000226659 6 7 0.000081496 0.000038865 0.000257646 7 7 -0.000075929 -0.000135692 0.000085253 8 7 -0.000343928 0.000209040 0.000127419 9 7 -0.000385231 0.000209933 -0.000179331 10 6 -0.000330418 0.000166459 -0.000384542 11 6 0.000242656 -0.000183617 0.000131390 12 6 0.000324179 -0.000206810 -0.000414710 13 6 -0.000575144 -0.000112710 0.000039795 14 6 0.000824220 0.000444113 0.000232771 15 6 -0.000221489 -0.000125387 0.000114043 16 6 -0.000276212 -0.000141095 -0.000007365 17 6 0.000026430 -0.000117198 -0.000086533 18 6 0.000185921 -0.000181828 0.000192484 19 6 0.000746988 -0.000406983 0.000300360 20 6 0.000169202 -0.000050434 -0.000015355 21 6 0.000191901 -0.000089145 -0.000316386 22 6 0.000181641 0.000002146 -0.000459986 23 6 -0.000233623 0.000074755 0.000104515 24 6 -0.000318876 0.000094703 0.000255974 25 6 -0.000360968 0.000162879 0.000124157 26 6 0.000142148 -0.000304914 -0.000113654 27 6 0.000118533 -0.000084447 0.000197139 28 6 -0.000304474 0.000187068 0.000095208 29 6 0.000420433 -0.000165098 -0.000212424 30 6 -0.000046875 -0.000080353 0.000273037 31 6 -0.000112292 0.000214646 -0.000044518 32 1 0.000044501 0.000033056 0.000009624 33 1 -0.000094086 0.000154869 -0.000183625 34 1 -0.000096625 -0.000195606 0.000142956 35 1 0.000001601 0.000153153 0.000032081 36 1 0.000031377 0.000038692 0.000023320 37 1 -0.000108476 0.000088942 0.000034533 38 1 0.000085795 -0.000053470 0.000059625 39 1 0.000018832 -0.000022124 0.000066956 40 1 0.000006326 0.000011890 -0.000027432 41 1 -0.000029902 0.000063372 0.000088969 42 1 -0.000011702 -0.000003509 0.000049746 43 1 -0.000065274 0.000021922 -0.000013551 44 1 -0.000211025 0.000203257 -0.000131775 45 1 0.000164064 -0.000131907 0.000079501 46 1 0.000052141 0.000050866 -0.000004842 47 1 -0.000077742 -0.000138264 0.000018450 48 1 0.000022422 -0.000043589 0.000002121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000824220 RMS 0.000211492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000614073 RMS 0.000155108 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 10 11 12 13 14 15 16 17 18 DE= -1.36D-05 DEPred=-6.56D-06 R= 2.07D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 8.4853D-01 3.2887D-01 Trust test= 2.07D+00 RLast= 1.10D-01 DXMaxT set to 5.05D-01 ITU= 1 1 -1 1 1 -1 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00000 0.00095 0.00259 0.00398 0.00525 Eigenvalues --- 0.00771 0.00981 0.01123 0.01250 0.01556 Eigenvalues --- 0.01617 0.01680 0.01795 0.01931 0.01980 Eigenvalues --- 0.02047 0.02088 0.02120 0.02131 0.02145 Eigenvalues --- 0.02173 0.02177 0.02187 0.02205 0.02209 Eigenvalues --- 0.02217 0.02230 0.02237 0.02246 0.02253 Eigenvalues --- 0.02256 0.02282 0.02423 0.02438 0.02494 Eigenvalues --- 0.02572 0.03211 0.04481 0.04555 0.04938 Eigenvalues --- 0.05372 0.05397 0.05606 0.05623 0.05946 Eigenvalues --- 0.06227 0.07103 0.07810 0.09591 0.12479 Eigenvalues --- 0.14026 0.15662 0.15857 0.15963 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16006 0.16032 0.16051 0.16131 0.16412 Eigenvalues --- 0.17321 0.18493 0.20144 0.21629 0.22016 Eigenvalues --- 0.22385 0.22785 0.23007 0.23402 0.23629 Eigenvalues --- 0.23758 0.24540 0.24614 0.24867 0.24971 Eigenvalues --- 0.25001 0.25002 0.25328 0.25521 0.25926 Eigenvalues --- 0.27986 0.29442 0.29531 0.29984 0.30655 Eigenvalues --- 0.33145 0.33435 0.34139 0.34378 0.34468 Eigenvalues --- 0.34505 0.34551 0.34873 0.35243 0.35364 Eigenvalues --- 0.35394 0.35445 0.35477 0.35526 0.35635 Eigenvalues --- 0.35711 0.35936 0.36120 0.36532 0.37632 Eigenvalues --- 0.38436 0.40619 0.41444 0.42279 0.42532 Eigenvalues --- 0.43213 0.43737 0.44417 0.45169 0.46395 Eigenvalues --- 0.46625 0.46704 0.46916 0.47205 0.47461 Eigenvalues --- 0.47941 0.48538 0.49166 0.51360 0.51942 Eigenvalues --- 0.52548 0.53437 0.55203 0.58291 0.62841 Eigenvalues --- 0.64655 1.11054 1.49035 Eigenvalue 1 is 9.29D-07 Eigenvector: D2 D16 D15 D14 D27 1 0.25743 -0.25102 -0.24182 -0.23471 -0.22424 D7 D6 D1 D31 D107 1 -0.20241 -0.18693 0.16527 -0.16231 0.16025 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.12640298D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.84398 -0.37352 0.06377 -0.77490 0.45706 RFO-DIIS coefs: -0.00767 -0.03010 -0.17861 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00526304 RMS(Int)= 0.00000892 Iteration 2 RMS(Cart)= 0.00001451 RMS(Int)= 0.00000303 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000303 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29449 -0.00024 0.00007 -0.00008 -0.00001 3.29448 R2 3.23613 0.00011 -0.00007 0.00006 -0.00001 3.23612 R3 2.57193 0.00010 -0.00006 0.00007 0.00001 2.57194 R4 2.54581 -0.00001 0.00031 -0.00019 0.00013 2.54593 R5 2.66329 -0.00017 0.00025 -0.00015 0.00010 2.66339 R6 1.83940 0.00023 0.00012 -0.00002 0.00010 1.83949 R7 2.56722 0.00001 0.00012 -0.00001 0.00011 2.56733 R8 2.55066 0.00001 -0.00013 0.00009 -0.00004 2.55062 R9 2.73217 -0.00033 0.00009 -0.00032 -0.00023 2.73195 R10 2.50675 0.00015 0.00002 0.00008 0.00010 2.50685 R11 2.56949 -0.00027 -0.00002 -0.00007 -0.00009 2.56941 R12 2.49975 -0.00029 0.00016 -0.00019 -0.00003 2.49972 R13 2.47040 -0.00008 -0.00002 -0.00005 -0.00007 2.47033 R14 2.60581 -0.00002 0.00007 -0.00006 0.00001 2.60583 R15 2.20972 -0.00045 0.00004 -0.00005 -0.00001 2.20970 R16 2.04340 0.00005 -0.00000 -0.00000 -0.00000 2.04339 R17 2.04402 0.00020 0.00000 0.00003 0.00003 2.04405 R18 2.93312 -0.00053 0.00018 -0.00037 -0.00019 2.93292 R19 2.06273 0.00029 -0.00011 0.00011 -0.00000 2.06273 R20 2.06463 0.00014 -0.00005 0.00002 -0.00003 2.06460 R21 2.96028 -0.00027 -0.00005 -0.00014 -0.00019 2.96009 R22 2.87104 -0.00019 -0.00012 -0.00004 -0.00016 2.87088 R23 2.88592 0.00013 -0.00004 0.00012 0.00008 2.88600 R24 2.83441 0.00006 0.00002 0.00004 0.00006 2.83447 R25 2.06800 0.00008 0.00008 -0.00001 0.00007 2.06807 R26 2.06421 0.00001 -0.00000 0.00004 0.00004 2.06425 R27 2.06381 0.00014 0.00004 -0.00001 0.00003 2.06384 R28 2.06554 -0.00001 -0.00002 0.00001 -0.00000 2.06553 R29 2.59910 -0.00005 -0.00002 0.00002 -0.00000 2.59910 R30 2.04174 0.00000 -0.00003 0.00002 -0.00001 2.04174 R31 2.76635 -0.00006 0.00005 -0.00010 -0.00006 2.76630 R32 2.69010 0.00039 -0.00001 0.00005 0.00003 2.69013 R33 2.65389 -0.00028 -0.00000 -0.00003 -0.00003 2.65386 R34 2.65310 -0.00042 -0.00004 -0.00004 -0.00007 2.65303 R35 2.61434 0.00008 0.00009 -0.00007 0.00002 2.61436 R36 2.05098 0.00014 -0.00003 0.00004 0.00001 2.05099 R37 2.65462 -0.00032 -0.00005 0.00001 -0.00004 2.65458 R38 2.04963 0.00004 -0.00004 0.00004 0.00000 2.04963 R39 2.65194 -0.00025 -0.00001 -0.00002 -0.00003 2.65191 R40 2.61691 0.00012 0.00008 -0.00005 0.00003 2.61694 R41 2.04998 -0.00000 -0.00005 0.00004 -0.00001 2.04997 R42 2.04944 0.00003 -0.00002 0.00004 0.00002 2.04947 R43 2.63779 -0.00020 -0.00002 -0.00003 -0.00005 2.63774 R44 2.63578 0.00032 0.00003 0.00002 0.00005 2.63583 R45 2.62049 -0.00005 -0.00004 0.00004 0.00000 2.62049 R46 2.04595 -0.00003 0.00002 -0.00002 0.00000 2.04595 R47 2.62116 -0.00027 -0.00009 -0.00001 -0.00010 2.62106 R48 2.62774 0.00023 0.00006 0.00003 0.00009 2.62783 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Maximum Force 0.000614 0.000002 NO RMS Force 0.000155 0.000001 NO Maximum Displacement 0.025180 0.000006 NO RMS Displacement 0.005263 0.000004 NO Predicted change in Energy=-3.227264D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.868365 8.163357 6.741180 2 9 0 -1.804928 10.928509 2.995523 3 9 0 2.396294 9.355302 -0.060107 4 8 0 1.189913 8.323016 4.465877 5 7 0 1.074977 11.291161 4.959050 6 7 0 2.366275 11.060823 5.312903 7 7 0 2.185548 12.997394 4.128617 8 7 0 -0.464852 7.287851 6.519353 9 7 0 3.534956 3.937729 12.086934 10 6 0 2.979768 12.115237 4.791731 11 6 0 0.993406 12.437393 4.251047 12 6 0 0.036272 10.319929 5.219435 13 6 0 0.059855 9.129690 4.223648 14 6 0 -1.251850 8.291770 4.399615 15 6 0 -1.247301 7.066946 3.487398 16 6 0 -1.407573 7.878878 5.833171 17 6 0 -2.137217 7.436647 8.108622 18 6 0 -0.855558 7.031853 7.816774 19 6 0 2.784144 4.464714 11.361753 20 6 0 0.074497 6.374325 8.736310 21 6 0 -0.222288 6.244609 10.102813 22 6 0 0.659341 5.619165 10.966241 23 6 0 1.872537 5.107177 10.477035 24 6 0 2.182189 5.233400 9.114129 25 6 0 1.290550 5.859709 8.259457 26 6 0 0.175327 9.634058 2.795273 27 6 0 1.250773 9.255195 1.990147 28 6 0 1.347776 9.738612 0.694059 29 6 0 0.407996 10.599769 0.147249 30 6 0 -0.665403 10.989864 0.940581 31 6 0 -0.759281 10.504444 2.234502 32 1 0 4.046228 12.253311 4.905069 33 1 0 0.054090 12.817297 3.872421 34 1 0 1.033954 7.879989 5.318488 35 1 0 -2.096833 8.934633 4.134302 36 1 0 -2.686970 7.332069 9.032844 37 1 0 -1.149203 6.646257 10.499634 38 1 0 0.421062 5.526499 12.020298 39 1 0 3.118675 4.837933 8.735473 40 1 0 1.526390 5.952733 7.204974 41 1 0 2.006435 8.586845 2.383160 42 1 0 0.519464 10.956784 -0.869996 43 1 0 -1.425898 11.667870 0.570747 44 1 0 -0.921213 10.842157 5.174931 45 1 0 0.172780 9.940796 6.234949 46 1 0 -0.387416 6.430670 3.708726 47 1 0 -2.157812 6.479800 3.625219 48 1 0 -1.190870 7.368841 2.438400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.775658 0.000000 3 F 8.683022 5.427902 0.000000 4 O 4.655332 4.233155 4.796405 0.000000 5 N 5.339391 3.504398 5.539437 3.011032 0.000000 6 N 6.151158 4.773540 5.637281 3.097882 1.358572 7 N 7.465616 4.635524 5.554697 4.791121 2.198685 8 N 2.567605 5.240951 7.466579 2.833121 4.564220 9 N 9.350697 12.650657 13.349055 9.100026 10.532388 10 C 7.322457 5.246713 5.612310 4.206032 2.082145 11 C 6.275462 3.418149 5.482101 4.124666 1.349730 12 C 3.924720 2.950622 5.862915 2.426190 1.445683 13 C 3.980733 2.867308 4.884712 1.409407 2.498649 14 C 2.848252 3.038052 5.859111 2.442861 3.837112 15 C 3.796980 3.932499 5.576482 2.911210 5.040111 16 C 1.743365 4.184541 7.167982 2.968785 4.309387 17 C 1.712478 6.200588 9.537405 5.012487 5.924126 18 C 2.547272 6.271339 8.832792 4.132743 5.480443 19 C 8.184162 11.525364 12.430895 8.061090 9.514002 20 C 3.980153 7.565015 9.573605 4.824743 6.280440 21 C 4.688698 8.657784 10.946156 6.171639 7.321808 22 C 6.063725 9.889090 11.770985 7.060245 8.272281 23 C 6.765575 10.167826 11.373314 6.851396 8.326219 24 C 6.302669 9.261140 10.059947 5.668915 7.428800 25 C 4.990845 7.936228 9.091589 4.524297 6.359232 26 C 5.195883 2.374260 3.628167 2.353536 2.870068 27 C 6.382141 3.626026 2.350698 2.646111 3.604226 28 C 7.538232 4.080702 1.347250 4.031803 4.546974 29 C 7.755680 3.621846 2.354787 4.944244 4.906762 30 C 6.818294 2.350546 3.612085 4.793953 4.389509 31 C 5.499006 1.361014 4.067360 3.679268 3.377364 32 H 8.240790 6.295831 5.981112 4.878385 3.123616 33 H 6.199168 2.791491 5.738999 4.673419 2.133557 34 H 4.163225 4.769580 5.741237 0.973418 3.430302 35 H 2.825941 2.314642 6.161025 3.359571 4.036559 36 H 2.444518 7.082488 10.612013 6.072017 6.813403 37 H 4.402623 8.664834 11.463752 6.684999 7.564402 38 H 6.755919 10.750967 12.825656 8.092028 9.138936 39 H 7.133043 9.709995 9.914166 5.839125 7.751272 40 H 4.941238 7.319529 8.069425 3.637872 5.809197 41 H 6.552508 4.514960 2.590766 2.252560 3.849175 42 H 8.786957 4.510635 2.596759 5.988136 5.864996 43 H 7.241309 2.563173 4.511662 5.762165 5.064927 44 H 3.663401 2.353344 6.373556 3.362392 2.057421 45 H 3.558669 3.921835 6.701832 2.604110 2.065276 46 H 4.284050 4.769544 5.523280 2.577249 5.227453 47 H 3.612266 4.506889 6.526103 3.912980 5.948044 48 H 4.686060 3.654954 4.801699 3.269441 5.183853 6 7 8 9 10 6 N 0.000000 7 N 2.277169 0.000000 8 N 4.868893 6.733432 0.000000 9 N 9.899080 12.133970 7.630186 0.000000 10 C 1.326568 1.359671 6.176872 10.972687 0.000000 11 C 2.215232 1.322797 5.812875 11.836591 2.083689 12 C 2.446748 3.602511 3.336826 10.006788 3.474224 13 C 3.199270 4.414378 2.989640 10.043109 4.214511 14 C 4.646781 5.833698 2.473966 10.048187 5.716576 15 C 5.686955 6.882283 3.139073 10.325406 6.712275 16 C 4.963606 6.481915 1.307243 8.892177 6.187091 17 C 6.421225 8.090033 2.311865 7.761633 7.685994 18 C 5.734298 7.644508 1.378945 6.861814 7.049922 19 C 8.959456 11.201927 6.478805 1.169325 10.086325 20 C 6.239810 8.339808 2.457707 5.398005 7.547077 21 C 7.269100 9.332137 3.740104 4.834803 8.539615 22 C 8.030287 10.174511 4.880895 3.514590 9.257857 23 C 7.896705 10.131925 5.087433 2.592879 9.091840 24 C 6.960034 9.226860 4.237978 3.513731 8.165718 25 C 6.073793 8.295264 2.854643 4.835384 7.349164 26 C 3.629652 4.138940 4.447841 11.404834 4.243464 27 C 3.942759 4.410319 5.227573 11.637785 4.360979 28 C 4.911140 4.808088 6.574640 12.970412 5.010256 29 C 5.543592 4.975901 7.234250 14.025574 5.521039 30 C 5.321025 4.724581 6.698345 13.842572 5.420802 31 C 4.422127 4.298196 5.365921 12.594944 4.807761 32 H 2.100142 2.149108 6.900112 10.999522 1.081317 33 H 3.241355 2.154340 6.152262 12.587350 3.146046 34 H 3.448597 5.378642 2.009757 8.222426 4.690522 35 H 5.082236 5.902952 3.326218 10.951277 6.026636 36 H 7.299100 8.938052 3.355206 7.717601 8.542697 37 H 7.664800 9.594131 4.089330 5.638882 8.918425 38 H 8.910766 11.009373 5.843594 3.496422 10.109927 39 H 7.141740 9.416509 4.873905 3.495132 8.278378 40 H 5.511618 7.715291 2.493523 5.650496 6.775878 41 H 3.851422 4.746751 4.990264 10.868021 4.381569 42 H 6.453664 5.650315 8.308575 15.041355 6.280945 43 H 6.102223 5.241051 7.449435 14.730503 6.117739 44 H 3.297640 3.923236 3.827379 10.737987 4.121314 45 H 2.629839 4.222636 2.743278 9.032539 3.832787 46 H 5.620900 7.065289 2.939452 9.580925 6.695157 47 H 6.655931 7.848389 3.448924 10.510488 7.714508 48 H 5.877651 6.777731 4.145822 11.278306 6.742453 11 12 13 14 15 11 C 0.000000 12 C 2.517446 0.000000 13 C 3.437029 1.552036 0.000000 14 C 4.716931 2.538659 1.566411 0.000000 15 C 5.869040 3.902487 2.550614 1.527205 0.000000 16 C 5.389608 2.901739 2.511660 1.499937 2.487483 17 C 7.049053 4.624367 4.773524 3.907920 4.720629 18 C 6.734459 4.284037 4.260217 3.663525 4.347205 19 C 10.832012 8.919776 8.951887 8.911059 9.221151 20 C 7.597550 5.285608 5.287378 4.923689 5.456918 21 C 8.606489 6.365726 6.554988 6.146326 6.744672 22 C 9.575681 7.450582 7.625335 7.342755 7.852672 23 C 9.657529 7.628041 7.653187 7.539129 7.901210 24 C 8.772702 6.756211 6.603195 6.585810 6.839839 25 C 7.708539 5.541526 5.338084 5.222748 5.538110 26 C 3.263008 2.523156 1.519203 2.532288 3.015455 27 C 3.912070 3.610674 2.534278 3.605113 3.642879 28 C 4.478969 4.747315 3.806248 4.752110 4.655637 29 C 4.534394 5.093482 4.347340 5.115131 5.135897 30 C 3.975697 4.387454 3.842496 4.425895 4.713191 31 C 3.297674 3.094636 2.552966 3.134687 3.691111 32 H 3.127515 4.462795 5.110040 6.634675 7.545172 33 H 1.081665 2.837537 3.704301 4.739600 5.908333 34 H 4.680920 2.637895 1.925953 2.497757 3.036125 35 H 4.672530 2.765266 2.167333 1.094377 2.151382 36 H 7.904119 5.557468 5.822788 4.944432 5.735409 37 H 8.784809 6.540773 6.856913 6.318899 7.025529 38 H 10.413899 8.329272 8.596580 8.277691 8.829881 39 H 9.076268 7.205276 6.937731 7.059047 7.181402 40 H 7.145669 5.023467 4.596965 4.589091 4.770242 41 H 4.397949 3.863881 2.733359 3.843121 3.757158 42 H 5.351814 6.141680 5.430905 6.165116 6.102391 43 H 4.470996 5.056202 4.689723 5.107697 5.450435 44 H 2.657838 1.091550 2.190885 2.686058 4.148050 45 H 3.292764 1.092541 2.171630 2.849088 4.221928 46 H 6.187205 4.193815 2.783865 2.165241 1.092354 47 H 6.768659 4.701289 3.506862 2.168800 1.092138 48 H 5.809214 4.236620 2.802145 2.168383 1.093033 16 17 18 19 20 16 C 0.000000 17 C 2.430149 0.000000 18 C 2.226399 1.375384 0.000000 19 C 7.732543 6.605682 5.692496 0.000000 20 C 3.590046 2.532627 1.463862 4.228682 0.000000 21 C 4.722878 3.010765 2.499351 3.713703 1.404364 22 C 5.977194 4.392034 3.769582 2.450301 2.425882 23 C 6.325103 5.207104 4.268943 1.423556 2.805127 24 C 5.536211 4.952031 3.761047 2.450518 2.426278 25 C 4.152563 3.776118 2.485090 3.714979 1.403924 26 C 3.849033 6.197431 5.748884 10.339855 6.777311 27 C 4.871333 7.226432 6.582512 10.636114 7.429250 28 C 6.120541 8.509991 7.931853 11.986527 8.810077 29 C 6.559669 8.936829 8.552673 13.001926 9.577973 30 C 5.845211 8.134642 7.936249 12.770191 9.089777 31 C 4.501588 6.768705 6.574946 11.503951 7.747681 32 H 7.052728 8.467466 7.731051 10.195286 8.063221 33 H 5.510806 7.190175 7.060931 11.545948 8.072776 34 H 2.495187 4.247084 3.245154 7.158792 3.856045 35 H 2.115621 4.247447 4.326885 9.800008 5.696343 36 H 3.489093 1.080441 2.218789 6.601411 2.937841 37 H 4.833424 2.705148 2.726288 4.579694 2.163493 38 H 6.867178 5.049224 4.643863 2.673055 3.409324 39 H 6.177186 5.896665 4.631612 2.673677 3.409915 40 H 3.768291 4.054700 2.685605 4.590746 2.151911 41 H 4.905023 7.160567 6.335075 9.910193 6.999296 42 H 7.623610 10.003244 9.630978 14.031800 10.652607 43 H 6.484589 8.673452 8.621070 13.640224 9.846279 44 H 3.074223 4.656469 4.637032 9.626953 5.799688 45 H 2.628772 3.888122 3.467217 7.942972 4.357313 46 H 2.766097 4.840751 4.178114 8.514258 5.049073 47 H 2.719436 4.584418 4.423773 9.398801 5.578314 48 H 3.439705 5.749051 5.399343 10.191218 6.500299 21 22 23 24 25 21 C 0.000000 22 C 1.383459 0.000000 23 C 2.412900 1.404741 0.000000 24 C 2.789543 2.428621 1.403328 0.000000 25 C 2.415530 2.789797 2.413020 1.384828 0.000000 26 C 8.065147 9.116927 9.076489 7.957464 6.733999 27 C 8.777749 9.702617 9.466780 8.233681 7.129878 28 C 10.158631 11.088801 10.836613 9.585967 8.502024 29 C 10.884757 11.913026 11.790587 10.599558 9.436896 30 C 10.327647 11.450468 11.488738 10.394833 9.149328 31 C 8.963529 10.105528 10.197858 9.152345 7.878798 32 H 9.018940 9.603161 9.318744 8.394640 7.728119 33 H 9.060596 10.124313 10.313759 9.461491 8.317629 34 H 5.209834 6.094979 5.916276 4.767575 3.577244 35 H 6.809792 8.078627 8.404498 7.537098 6.160067 36 H 2.898630 4.227276 5.274934 5.302804 4.311222 37 H 1.085338 2.131542 3.391193 3.874785 3.404327 38 H 2.146236 1.084619 2.159691 3.410761 3.874398 39 H 3.874325 3.411008 2.158332 1.084796 2.147710 40 H 3.397136 3.874296 3.397229 2.142985 1.084531 41 H 8.369368 9.181017 8.811177 7.522130 6.517717 42 H 11.964837 12.984847 12.837594 11.627749 10.484353 43 H 11.032711 12.206611 12.331136 11.287607 10.011498 44 H 6.775689 7.957203 8.295020 7.523732 6.263465 45 H 5.364536 6.426380 6.651943 5.872562 4.690769 46 H 6.398924 7.377382 7.257343 6.103663 4.883720 47 H 6.764673 7.909972 8.066920 7.107550 5.809637 48 H 7.806746 8.899929 8.894900 7.778368 6.505355 26 27 28 29 30 26 C 0.000000 27 C 1.395832 0.000000 28 C 2.408457 1.386703 0.000000 29 C 2.828209 2.431959 1.387004 0.000000 30 C 2.446410 2.789694 2.383127 1.390588 0.000000 31 C 1.394822 2.379211 2.720138 2.393377 1.385164 32 H 5.127923 5.029914 5.598031 6.213516 6.285930 33 H 3.362731 4.202806 4.610196 4.349666 3.528862 34 H 3.190707 3.607777 4.993827 5.876287 5.632514 35 H 2.728536 3.988311 4.934266 4.994341 4.058673 36 H 7.238729 8.294807 9.571100 9.960446 9.107740 37 H 8.368902 9.218341 10.580494 11.190487 10.510779 38 H 10.101163 10.732917 12.119586 12.911527 12.401165 39 H 8.182425 8.276514 9.582122 10.691311 10.626657 40 H 5.901101 6.178726 7.533711 8.523922 8.331823 41 H 2.149291 1.082672 2.147896 3.406783 3.872241 42 H 3.911807 3.407438 2.148561 1.083823 2.164068 43 H 3.413038 3.873017 3.380904 2.164107 1.083892 44 H 2.885251 4.168791 5.142405 5.206067 4.244641 45 H 3.453327 4.432884 5.667711 6.127778 5.461999 46 H 3.378279 3.689867 4.800165 5.540594 5.340988 47 H 4.010198 4.689854 5.612548 5.971079 5.456670 48 H 2.669281 3.117833 3.886291 4.271375 3.953655 31 32 33 34 35 31 C 0.000000 32 H 5.769175 0.000000 33 H 2.948498 4.161923 0.000000 34 H 4.428818 5.326411 5.237199 0.000000 35 H 2.804031 7.024593 4.446362 3.509473 0.000000 36 H 7.745799 9.305542 8.014432 5.286013 5.187696 37 H 9.129625 9.472630 9.135075 5.756087 6.830236 38 H 11.042415 10.441183 10.939758 7.129432 8.952324 39 H 9.455713 8.397629 9.834185 5.027519 8.071880 40 H 7.116738 7.164945 7.771475 2.741467 5.607897 41 H 3.368749 4.895279 4.891450 3.171989 4.474849 42 H 3.387877 6.889878 5.115526 6.930275 5.998092 43 H 2.136825 7.005230 3.796393 6.552859 4.540888 44 H 2.964185 5.171039 2.559087 3.552144 2.470554 45 H 4.146084 4.703180 3.724230 2.414218 3.252111 46 H 4.348247 7.415630 6.403962 2.590782 3.061544 47 H 4.481935 8.570972 6.716956 3.874928 2.507806 48 H 3.171726 7.574279 5.769924 3.675054 2.479629 36 37 38 39 40 36 H 0.000000 37 H 2.233056 0.000000 38 H 4.673845 2.456015 0.000000 39 H 6.325714 4.959545 4.305963 0.000000 40 H 4.795423 4.300529 4.958907 2.473980 0.000000 41 H 8.235340 8.921944 10.234918 7.459443 5.515332 42 H 11.022070 12.273287 13.987757 11.681664 9.552988 43 H 9.591484 11.129957 13.123258 11.574278 9.240766 44 H 5.506552 6.783069 8.770232 8.065288 5.832522 45 H 4.776175 5.548798 7.281340 6.400791 4.321788 46 H 5.869131 6.836902 8.399606 6.332272 4.014328 47 H 5.499890 6.950007 8.833840 7.526736 5.163894 48 H 6.762128 8.093662 9.889657 8.039329 5.666489 41 42 43 44 45 41 H 0.000000 42 H 4.290771 0.000000 43 H 4.955650 2.523057 0.000000 44 H 4.631581 6.215290 4.704786 0.000000 45 H 4.475685 7.185588 6.133656 1.770003 0.000000 46 H 3.483782 6.501756 6.193030 4.679307 4.360803 47 H 4.829421 6.886083 6.064780 4.791758 4.921468 48 H 3.421892 5.171466 4.693081 4.430038 4.784170 46 47 48 46 H 0.000000 47 H 1.773046 0.000000 48 H 1.771845 1.770285 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): 0.2422961 0.0695999 0.0647498 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 3125.3234675688 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-12668.chk" B after Tr= 0.007702 -0.002180 0.001829 Rot= 1.000000 0.000070 0.000108 -0.000167 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39683307. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3074 758. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3548 3355. Error on total polarization charges = 0.00862 SCF Done: E(RM06L) = -1795.28590800 A.U. after 9 cycles NFock= 9 Conv=0.38D-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 0.000114584 -0.000096420 -0.000231810 2 9 -0.000069857 0.000204157 -0.000018641 3 9 -0.000055335 0.000026431 -0.000017500 4 8 0.000146240 0.000463626 -0.000363463 5 7 0.000031343 -0.000356679 0.000233338 6 7 0.000079468 0.000037709 0.000084491 7 7 -0.000038522 -0.000175765 0.000018218 8 7 -0.000331237 0.000141640 0.000123264 9 7 -0.000379752 0.000153666 -0.000202796 10 6 -0.000307121 0.000191234 -0.000215703 11 6 0.000203494 -0.000088343 0.000194418 12 6 0.000270583 -0.000153303 -0.000329772 13 6 -0.000565569 -0.000143034 0.000039649 14 6 0.000816417 0.000430448 0.000222475 15 6 -0.000203334 -0.000127489 0.000105061 16 6 -0.000277901 -0.000104690 -0.000008024 17 6 0.000045297 -0.000098428 -0.000065028 18 6 0.000162755 -0.000158844 0.000173748 19 6 0.000732118 -0.000296959 0.000349184 20 6 0.000166369 -0.000040560 -0.000010884 21 6 0.000193616 -0.000093351 -0.000295846 22 6 0.000165499 0.000002132 -0.000438144 23 6 -0.000224563 0.000027584 0.000068237 24 6 -0.000320422 0.000088238 0.000234390 25 6 -0.000325432 0.000160893 0.000116461 26 6 0.000128591 -0.000271629 -0.000153677 27 6 0.000103188 -0.000091546 0.000164730 28 6 -0.000244113 0.000144442 0.000074288 29 6 0.000378237 -0.000133328 -0.000189427 30 6 -0.000030487 -0.000072879 0.000231128 31 6 -0.000076665 0.000234375 0.000002507 32 1 0.000051055 0.000036426 0.000001419 33 1 -0.000083233 0.000089353 -0.000226787 34 1 -0.000088322 -0.000161714 0.000115018 35 1 0.000012363 0.000139889 0.000024193 36 1 0.000027097 0.000037712 0.000024317 37 1 -0.000109268 0.000082756 0.000031295 38 1 0.000080965 -0.000053209 0.000058542 39 1 0.000020244 -0.000023153 0.000062067 40 1 0.000003408 0.000007054 -0.000022257 41 1 -0.000034679 0.000062787 0.000063724 42 1 -0.000011191 -0.000006912 0.000044318 43 1 -0.000066694 0.000020123 -0.000009851 44 1 -0.000241574 0.000192194 -0.000153206 45 1 0.000159118 -0.000112711 0.000081974 46 1 0.000046766 0.000055905 -0.000003117 47 1 -0.000073104 -0.000133352 0.000014756 48 1 0.000019559 -0.000036474 -0.000001277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000816417 RMS 0.000195341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000578745 RMS 0.000141081 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 10 11 12 13 14 15 16 17 18 19 DE= -4.62D-06 DEPred=-3.23D-06 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 2.18D-02 DXNew= 8.4853D-01 6.5385D-02 Trust test= 1.43D+00 RLast= 2.18D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 -1 1 1 -1 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00000 0.00076 0.00300 0.00387 0.00583 Eigenvalues --- 0.00940 0.00970 0.01111 0.01277 0.01549 Eigenvalues --- 0.01649 0.01695 0.01794 0.01925 0.01995 Eigenvalues --- 0.02047 0.02078 0.02126 0.02132 0.02154 Eigenvalues --- 0.02172 0.02175 0.02181 0.02208 0.02210 Eigenvalues --- 0.02217 0.02230 0.02236 0.02251 0.02255 Eigenvalues --- 0.02260 0.02338 0.02378 0.02458 0.02610 Eigenvalues --- 0.02992 0.03449 0.04482 0.04560 0.04960 Eigenvalues --- 0.05322 0.05535 0.05615 0.05644 0.05951 Eigenvalues --- 0.06083 0.07078 0.08050 0.09615 0.12446 Eigenvalues --- 0.13303 0.15682 0.15896 0.15990 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16009 0.16030 0.16058 0.16135 0.16446 Eigenvalues --- 0.18230 0.19071 0.20345 0.21742 0.22017 Eigenvalues --- 0.22394 0.22865 0.23181 0.23523 0.23757 Eigenvalues --- 0.23958 0.24535 0.24797 0.24953 0.24991 Eigenvalues --- 0.25006 0.25017 0.25520 0.25762 0.26169 Eigenvalues --- 0.27997 0.29492 0.29627 0.29985 0.30563 Eigenvalues --- 0.32964 0.33598 0.34207 0.34448 0.34494 Eigenvalues --- 0.34547 0.34551 0.34973 0.35238 0.35370 Eigenvalues --- 0.35394 0.35445 0.35474 0.35528 0.35636 Eigenvalues --- 0.35722 0.35933 0.36182 0.36411 0.37473 Eigenvalues --- 0.38352 0.40584 0.41447 0.42277 0.42713 Eigenvalues --- 0.43181 0.43745 0.44467 0.45169 0.46422 Eigenvalues --- 0.46682 0.46755 0.46932 0.47289 0.47461 Eigenvalues --- 0.47959 0.48513 0.49139 0.51333 0.52046 Eigenvalues --- 0.52522 0.53418 0.55213 0.58357 0.62913 Eigenvalues --- 0.64702 0.76077 1.25228 Eigenvalue 1 is 8.18D-07 Eigenvector: D2 D7 D6 D27 D5 1 0.27747 -0.26671 -0.24916 -0.23680 -0.20618 D16 D14 D15 D65 D31 1 -0.19761 -0.18987 -0.18333 -0.18204 -0.15992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.32448809D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.67638 0.00000 0.14663 0.17698 -2.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.13967912 RMS(Int)= 0.00308715 Iteration 2 RMS(Cart)= 0.00845174 RMS(Int)= 0.00016928 Iteration 3 RMS(Cart)= 0.00002177 RMS(Int)= 0.00016916 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016916 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29448 -0.00023 0.00003 -0.00797 -0.00800 3.28648 R2 3.23612 0.00012 -0.00008 -0.00161 -0.00178 3.23434 R3 2.57194 0.00011 -0.00012 0.00014 0.00002 2.57196 R4 2.54593 -0.00004 0.00057 0.01086 0.01143 2.55737 R5 2.66339 -0.00017 0.00040 0.01176 0.01215 2.67555 R6 1.83949 0.00019 0.00047 0.00866 0.00912 1.84862 R7 2.56733 0.00000 0.00059 0.00071 0.00127 2.56860 R8 2.55062 0.00002 -0.00009 -0.00168 -0.00176 2.54886 R9 2.73195 -0.00024 -0.00041 0.00570 0.00528 2.73723 R10 2.50685 0.00011 0.00027 0.00191 0.00215 2.50900 R11 2.56941 -0.00025 -0.00056 -0.00627 -0.00682 2.56258 R12 2.49972 -0.00024 0.00008 0.00145 0.00157 2.50129 R13 2.47033 -0.00006 -0.00035 -0.00077 -0.00106 2.46927 R14 2.60583 -0.00002 0.00020 0.00052 0.00083 2.60666 R15 2.20970 -0.00044 -0.00009 -0.00187 -0.00196 2.20774 R16 2.04339 0.00006 0.00006 0.00072 0.00078 2.04417 R17 2.04405 0.00018 0.00029 0.00232 0.00261 2.04666 R18 2.93292 -0.00046 -0.00025 -0.00338 -0.00363 2.92930 R19 2.06273 0.00031 -0.00010 0.00607 0.00596 2.06869 R20 2.06460 0.00013 -0.00004 0.00290 0.00286 2.06746 R21 2.96009 -0.00028 -0.00144 -0.01566 -0.01710 2.94298 R22 2.87088 -0.00014 -0.00006 -0.00606 -0.00612 2.86476 R23 2.88600 0.00013 0.00039 0.00231 0.00270 2.88870 R24 2.83447 0.00007 0.00018 -0.00311 -0.00293 2.83154 R25 2.06807 0.00007 0.00029 0.00440 0.00469 2.07276 R26 2.06425 0.00000 0.00012 0.00000 0.00012 2.06437 R27 2.06384 0.00013 0.00016 0.00371 0.00387 2.06771 R28 2.06553 -0.00001 0.00003 -0.00046 -0.00043 2.06510 R29 2.59910 -0.00005 -0.00005 0.00093 0.00090 2.60000 R30 2.04174 0.00000 -0.00004 -0.00017 -0.00021 2.04153 R31 2.76630 -0.00005 -0.00013 -0.00208 -0.00221 2.76409 R32 2.69013 0.00038 0.00026 0.00629 0.00655 2.69668 R33 2.65386 -0.00026 -0.00013 -0.00368 -0.00381 2.65006 R34 2.65303 -0.00039 -0.00035 -0.00822 -0.00856 2.64447 R35 2.61436 0.00007 0.00009 0.00226 0.00235 2.61671 R36 2.05099 0.00014 0.00009 0.00212 0.00222 2.05321 R37 2.65458 -0.00030 -0.00026 -0.00666 -0.00693 2.64765 R38 2.04963 0.00004 0.00003 0.00023 0.00026 2.04989 R39 2.65191 -0.00023 -0.00018 -0.00338 -0.00356 2.64834 R40 2.61694 0.00010 0.00016 0.00259 0.00275 2.61970 R41 2.04997 0.00000 -0.00003 -0.00120 -0.00123 2.04873 R42 2.04947 0.00002 0.00002 0.00085 0.00087 2.05034 R43 2.63774 -0.00017 -0.00027 -0.00188 -0.00215 2.63559 R44 2.63583 0.00027 0.00071 0.00152 0.00227 2.63810 R45 2.62049 -0.00005 0.00001 -0.00220 -0.00223 2.61826 R46 2.04595 -0.00004 0.00001 -0.00237 -0.00236 2.04359 R47 2.62106 -0.00023 -0.00056 -0.00522 -0.00583 2.61523 R48 2.62783 0.00020 0.00042 0.00588 0.00629 2.63412 R49 2.04813 -0.00004 -0.00008 -0.00138 -0.00147 2.04666 R50 2.61758 -0.00009 -0.00024 -0.00199 -0.00219 2.61539 R51 2.04826 0.00006 0.00004 0.00093 0.00098 2.04923 A1 1.55970 0.00004 -0.00013 -0.00100 -0.00218 1.55752 A2 1.85726 -0.00002 -0.00156 -0.00825 -0.00981 1.84746 A3 1.91564 -0.00004 -0.00007 0.00094 0.00028 1.91591 A4 2.12010 0.00049 -0.00187 0.00251 0.00028 2.12038 A5 2.24156 -0.00046 0.00136 -0.00826 -0.00720 2.23436 A6 1.77468 -0.00014 -0.00018 -0.00859 -0.00907 1.76561 A7 1.77892 -0.00001 0.00024 -0.00850 -0.00841 1.77051 A8 1.95355 0.00022 0.00032 0.00248 0.00228 1.95584 A9 2.02324 0.00011 0.00007 0.01146 0.01121 2.03445 A10 2.11347 -0.00003 -0.00030 -0.00578 -0.00615 2.10732 A11 2.14644 -0.00008 0.00020 -0.00538 -0.00525 2.14119 A12 1.93221 0.00008 -0.00006 0.00407 0.00381 1.93603 A13 2.13455 0.00008 0.00213 0.01554 0.01764 2.15219 A14 2.21622 -0.00016 -0.00216 -0.01996 -0.02214 2.19408 A15 1.97005 -0.00011 0.00131 0.02709 0.02842 1.99847 A16 1.87704 -0.00003 0.00082 -0.01426 -0.01344 1.86360 A17 1.88680 0.00006 -0.00112 -0.00497 -0.00613 1.88068 A18 1.93272 -0.00008 0.00048 -0.00592 -0.00539 1.92733 A19 1.90534 0.00008 -0.00066 -0.00573 -0.00641 1.89894 A20 1.88969 0.00008 -0.00095 0.00305 0.00202 1.89172 A21 1.91861 0.00009 -0.00060 0.00258 0.00191 1.92052 A22 1.92404 0.00007 0.00074 0.01377 0.01471 1.93875 A23 1.86572 -0.00019 -0.00096 0.02914 0.02824 1.89396 A24 1.90226 -0.00001 -0.00142 -0.02168 -0.02325 1.87901 A25 1.92815 -0.00018 0.00205 0.00390 0.00525 1.93340 A26 1.92502 0.00023 0.00023 -0.02666 -0.02662 1.89840 A27 1.93844 0.00003 0.00126 0.01992 0.02126 1.95971 A28 1.91937 0.00058 0.00213 0.02224 0.02449 1.94386 A29 1.88084 -0.00022 -0.00038 -0.01939 -0.01968 1.86116 A30 1.92881 -0.00052 -0.00164 -0.01964 -0.02170 1.90711 A31 1.90563 0.00018 -0.00036 -0.00071 -0.00109 1.90453 A32 1.88940 -0.00004 -0.00106 -0.00312 -0.00417 1.88523 A33 1.92674 -0.00010 -0.00025 -0.00003 -0.00028 1.92645 A34 1.93190 0.00010 0.00008 0.00243 0.00250 1.93440 A35 1.93038 0.00005 0.00044 0.00187 0.00231 1.93269 A36 1.89395 -0.00000 -0.00003 -0.00257 -0.00260 1.89135 A37 1.89093 -0.00001 -0.00024 -0.00217 -0.00240 1.88853 A38 1.88877 -0.00003 -0.00001 0.00030 0.00028 1.88905 A39 1.98739 -0.00010 -0.00004 0.00136 0.00035 1.98774 A40 2.14107 -0.00006 -0.00169 -0.00135 -0.00327 2.13780 A41 2.15467 0.00016 0.00178 0.00049 0.00203 2.15670 A42 1.93191 0.00003 0.00032 0.00347 0.00286 1.93477 A43 2.10237 -0.00000 0.00028 -0.00260 -0.00238 2.09999 A44 2.24872 -0.00003 -0.00055 -0.00002 -0.00063 2.24808 A45 1.99220 -0.00019 -0.00048 -0.00658 -0.00768 1.98452 A46 2.08793 0.00012 0.00091 0.00485 0.00572 2.09365 A47 2.20304 0.00008 -0.00042 0.00150 0.00103 2.20407 A48 2.11583 0.00004 -0.00032 0.00145 0.00106 2.11689 A49 2.09626 0.00009 0.00051 0.00222 0.00265 2.09891 A50 2.07110 -0.00013 -0.00019 -0.00365 -0.00388 2.06722 A51 2.11107 0.00006 0.00008 0.00158 0.00168 2.11274 A52 2.09678 -0.00006 -0.00009 0.00014 0.00004 2.09682 A53 2.07529 -0.00000 -0.00001 -0.00172 -0.00173 2.07355 A54 2.09185 0.00016 0.00021 0.00404 0.00423 2.09608 A55 2.10035 0.00003 0.00010 0.00155 0.00165 2.10200 A56 2.09097 -0.00018 -0.00031 -0.00556 -0.00587 2.08510 A57 2.09568 0.00020 0.00012 0.00361 0.00374 2.09941 A58 2.09772 0.00011 0.00026 0.00411 0.00437 2.10209 A59 2.08979 -0.00031 -0.00038 -0.00772 -0.00811 2.08168 A60 2.09209 0.00020 0.00026 0.00515 0.00541 2.09749 A61 2.09059 -0.00017 -0.00019 -0.00411 -0.00431 2.08629 A62 2.10051 -0.00003 -0.00007 -0.00104 -0.00111 2.09939 A63 2.11047 0.00001 0.00003 0.00061 0.00064 2.11111 A64 2.07963 -0.00001 0.00021 0.00142 0.00160 2.08124 A65 2.09307 -0.00000 -0.00023 -0.00209 -0.00236 2.09071 A66 2.10688 -0.00045 -0.00142 0.01688 0.01534 2.12222 A67 2.13441 0.00034 0.00142 -0.02230 -0.02100 2.11341 A68 2.04174 0.00011 -0.00001 0.00578 0.00582 2.04756 A69 2.09254 -0.00004 -0.00002 -0.00825 -0.00828 2.08426 A70 2.08970 -0.00005 -0.00058 0.00566 0.00504 2.09474 A71 2.10094 0.00009 0.00060 0.00257 0.00313 2.10407 A72 2.06970 0.00000 -0.00024 -0.00504 -0.00526 2.06443 A73 2.07520 -0.00011 -0.00010 -0.00414 -0.00423 2.07097 A74 2.13829 0.00011 0.00034 0.00918 0.00949 2.14778 A75 2.06266 -0.00005 -0.00027 -0.00400 -0.00429 2.05837 A76 2.10001 0.00003 0.00035 0.00616 0.00650 2.10651 A77 2.12050 0.00002 -0.00008 -0.00212 -0.00220 2.11830 A78 2.07937 0.00006 0.00026 -0.00040 -0.00007 2.07929 A79 2.12047 -0.00001 -0.00036 -0.00157 -0.00197 2.11850 A80 2.08334 -0.00005 0.00010 0.00199 0.00205 2.08539 A81 2.07650 0.00028 0.00054 -0.00751 -0.00734 2.06916 A82 2.05466 -0.00010 -0.00030 0.01082 0.01015 2.06481 A83 2.15175 -0.00018 -0.00030 -0.00225 -0.00272 2.14903 A84 3.14357 -0.00024 -0.00051 0.02240 0.02189 3.16545 A85 3.14025 0.00012 -0.01016 0.00210 -0.00807 3.13218 D1 -0.00042 -0.00000 0.00111 -0.07780 -0.07656 -0.07699 D2 -3.13136 -0.00011 -0.00427 -0.12809 -0.13218 3.01965 D3 0.00465 -0.00001 0.00003 0.07407 0.07420 0.07885 D4 -3.11783 -0.00001 -0.00255 0.03179 0.02935 -3.08849 D5 1.21789 0.00019 -0.00543 0.06315 0.05772 1.27561 D6 -0.87953 0.00010 -0.00376 0.07965 0.07607 -0.80346 D7 -2.97206 -0.00010 -0.00387 0.08656 0.08250 -2.88955 D8 0.01033 -0.00001 -0.00075 0.05270 0.05180 0.06213 D9 3.04481 -0.00009 -0.00594 0.00851 0.00227 3.04708 D10 -0.01301 0.00003 0.00014 -0.04590 -0.04592 -0.05893 D11 -3.13471 -0.00008 0.00536 -0.02830 -0.02273 3.12575 D12 -3.03794 0.00004 0.00605 0.00132 0.00710 -3.03084 D13 0.12355 -0.00007 0.01127 0.01892 0.03029 0.15383 D14 -1.33928 -0.00015 -0.00501 0.08727 0.08218 -1.25710 D15 2.80688 0.00004 -0.00703 0.08732 0.08030 2.88718 D16 0.77006 -0.00008 -0.00577 0.09381 0.08797 0.85803 D17 1.67351 -0.00020 -0.01140 0.03493 0.02353 1.69705 D18 -0.46352 -0.00001 -0.01342 0.03498 0.02166 -0.44186 D19 -2.50033 -0.00013 -0.01216 0.04147 0.02932 -2.47101 D20 -0.00482 -0.00002 0.00115 -0.04539 -0.04441 -0.04923 D21 3.12731 -0.00000 -0.00149 -0.01118 -0.01266 3.11464 D22 -0.00256 0.00003 -0.00108 0.01962 0.01876 0.01620 D23 -3.13449 0.00002 0.00162 -0.01530 -0.01366 3.13503 D24 0.00918 -0.00003 0.00052 0.01644 0.01695 0.02614 D25 3.12973 0.00008 -0.00495 -0.00167 -0.00634 3.12339 D26 -0.00395 0.00001 -0.00192 0.05833 0.05639 0.05245 D27 3.12689 0.00012 0.00347 0.10905 0.11266 -3.04363 D28 0.00772 -0.00002 0.00197 0.00061 0.00256 0.01028 D29 -3.13992 -0.00003 0.00303 -0.03834 -0.03528 3.10798 D30 1.22559 -0.00003 -0.00911 0.06754 0.05839 1.28398 D31 -2.94702 0.00010 -0.00946 0.07245 0.06304 -2.88398 D32 -0.82929 0.00026 -0.00881 0.02783 0.01899 -0.81030 D33 -2.95206 -0.00020 -0.00681 0.06366 0.05682 -2.89524 D34 -0.84149 -0.00006 -0.00716 0.06857 0.06147 -0.78001 D35 1.27625 0.00010 -0.00651 0.02395 0.01741 1.29366 D36 -0.87316 -0.00009 -0.00809 0.06021 0.05209 -0.82107 D37 1.23741 0.00004 -0.00845 0.06512 0.05674 1.29415 D38 -2.92804 0.00020 -0.00779 0.02050 0.01268 -2.91536 D39 -0.98632 0.00018 0.00100 -0.03634 -0.03555 -1.02187 D40 1.15433 -0.00006 0.00124 -0.03238 -0.03095 1.12338 D41 -3.07284 0.00009 0.00094 -0.03505 -0.03413 -3.10697 D42 -3.09356 0.00004 0.00218 -0.03431 -0.03209 -3.12565 D43 -0.95292 -0.00020 0.00243 -0.03036 -0.02749 -0.98040 D44 1.10310 -0.00005 0.00212 -0.03303 -0.03067 1.07243 D45 1.06998 0.00013 0.00041 -0.00839 -0.00841 1.06157 D46 -3.07255 -0.00011 0.00066 -0.00444 -0.00381 -3.07637 D47 -1.01654 0.00004 0.00035 -0.00711 -0.00699 -1.02353 D48 0.01963 0.00010 -0.00569 0.00694 0.00103 0.02065 D49 -3.10237 0.00021 -0.00539 -0.01546 -0.02099 -3.12337 D50 2.10673 -0.00002 -0.00583 0.02977 0.02401 2.13074 D51 -1.01527 0.00009 -0.00554 0.00737 0.00199 -1.01328 D52 -2.07227 -0.00000 -0.00613 -0.01217 -0.01826 -2.09053 D53 1.08892 0.00011 -0.00583 -0.03457 -0.04028 1.04863 D54 1.03029 0.00015 0.00013 0.02013 0.02017 1.05046 D55 3.12764 0.00014 -0.00002 0.01847 0.01836 -3.13719 D56 -1.06231 0.00020 0.00031 0.02165 0.02187 -1.04044 D57 -1.10489 -0.00025 -0.00231 -0.00824 -0.01046 -1.11535 D58 0.99246 -0.00026 -0.00246 -0.00991 -0.01227 0.98018 D59 3.08570 -0.00020 -0.00214 -0.00673 -0.00876 3.07694 D60 3.10195 0.00000 0.00020 0.00791 0.00809 3.11004 D61 -1.08389 -0.00000 0.00005 0.00624 0.00628 -1.07761 D62 1.00935 0.00005 0.00038 0.00942 0.00979 1.01914 D63 2.23631 0.00008 0.02993 0.07244 0.10248 2.33879 D64 -0.89360 -0.00003 0.02405 0.01732 0.04146 -0.85215 D65 -1.90056 0.00017 0.03187 0.09950 0.13125 -1.76931 D66 1.25272 0.00005 0.02599 0.04438 0.07023 1.32295 D67 0.18561 0.00005 0.02980 0.08510 0.11495 0.30056 D68 -2.94430 -0.00007 0.02392 0.02998 0.05393 -2.89037 D69 -0.00794 0.00002 -0.00111 -0.05902 -0.06005 -0.06798 D70 3.14018 0.00004 -0.00226 -0.01706 -0.01939 3.12079 D71 3.11250 0.00002 0.00176 -0.01226 -0.01038 3.10212 D72 -0.02257 0.00004 0.00061 0.02970 0.03028 0.00771 D73 3.00355 0.00003 -0.01112 0.00617 -0.00487 2.99868 D74 -0.13686 0.00000 -0.01008 -0.01566 -0.02569 -0.16256 D75 -0.14489 0.00001 -0.00992 -0.03792 -0.04788 -0.19278 D76 2.99789 -0.00002 -0.00888 -0.05974 -0.06871 2.92918 D77 3.13875 -0.00003 0.00031 -0.02059 -0.02027 3.11848 D78 -0.01400 -0.00003 -0.00116 -0.02064 -0.02180 -0.03580 D79 -0.00401 -0.00000 -0.00072 0.00093 0.00019 -0.00382 D80 3.12642 -0.00001 -0.00219 0.00088 -0.00134 3.12509 D81 -3.14051 0.00003 -0.00031 0.02675 0.02643 -3.11408 D82 -0.00453 0.00002 0.00017 0.01478 0.01493 0.01040 D83 0.00224 0.00001 0.00071 0.00548 0.00619 0.00842 D84 3.13821 -0.00000 0.00119 -0.00649 -0.00531 3.13290 D85 0.00307 -0.00000 0.00009 -0.00665 -0.00656 -0.00349 D86 3.13912 -0.00000 -0.00051 0.00042 -0.00009 3.13904 D87 -3.12749 0.00000 0.00155 -0.00660 -0.00507 -3.13256 D88 0.00856 0.00000 0.00095 0.00046 0.00141 0.00997 D89 3.13976 0.00000 0.00012 0.00557 0.00568 -3.13775 D90 -0.00033 0.00001 0.00055 0.00607 0.00661 0.00628 D91 0.00368 -0.00000 0.00071 -0.00148 -0.00076 0.00292 D92 -3.13641 0.00000 0.00115 -0.00098 0.00017 -3.13624 D93 -3.14150 0.00000 -0.00012 0.00074 0.00061 -3.14089 D94 0.00194 0.00000 -0.00011 0.00454 0.00442 0.00636 D95 -0.00141 -0.00000 -0.00056 0.00024 -0.00032 -0.00174 D96 -3.14116 -0.00000 -0.00054 0.00404 0.00348 -3.13767 D97 0.00043 -0.00001 -0.00008 -0.00605 -0.00613 -0.00570 D98 -3.13550 0.00001 -0.00057 0.00600 0.00541 -3.13009 D99 3.14016 -0.00001 -0.00009 -0.00987 -0.00997 3.13019 D100 0.00423 0.00001 -0.00058 0.00218 0.00158 0.00581 D101 -3.12799 0.00005 -0.00024 -0.00688 -0.00732 -3.13531 D102 0.01072 0.00004 -0.00112 -0.01914 -0.02044 -0.00972 D103 -0.00498 -0.00005 -0.00050 0.01404 0.01360 0.00862 D104 3.13373 -0.00007 -0.00138 0.00178 0.00048 3.13421 D105 0.01151 0.00000 0.00203 -0.03075 -0.02871 -0.01720 D106 3.12731 -0.00006 -0.00031 0.01894 0.01836 -3.13752 D107 -3.11118 0.00012 0.00232 -0.05249 -0.04994 3.12207 D108 0.00461 0.00006 -0.00001 -0.00280 -0.00287 0.00174 D109 -3.14099 0.00002 0.00061 -0.00922 -0.00860 3.13359 D110 0.00075 0.00002 0.00040 -0.01310 -0.01275 -0.01200 D111 0.00350 0.00003 0.00150 0.00311 0.00459 0.00808 D112 -3.13795 0.00003 0.00129 -0.00077 0.00044 -3.13751 D113 -3.13731 0.00002 0.00001 -0.00383 -0.00386 -3.14117 D114 -0.00092 -0.00000 -0.00078 0.00564 0.00489 0.00397 D115 0.00413 0.00001 0.00023 0.00006 0.00031 0.00444 D116 3.14052 -0.00001 -0.00056 0.00954 0.00905 -3.13361 D117 -0.00451 -0.00001 -0.00072 0.01118 0.01054 0.00602 D118 3.13180 -0.00002 -0.00094 0.01595 0.01506 -3.13632 D119 -3.14084 0.00001 0.00008 0.00156 0.00171 -3.13914 D120 -0.00453 -0.00001 -0.00014 0.00634 0.00623 0.00170 D121 3.11627 -0.00008 -0.00166 0.03888 0.03732 -3.12960 D122 0.00017 -0.00003 0.00063 -0.00997 -0.00940 -0.00923 D123 -0.02016 -0.00006 -0.00145 0.03422 0.03290 0.01274 D124 -3.13626 -0.00001 0.00085 -0.01463 -0.01382 3.13311 Item Value Threshold Converged? Maximum Force 0.000579 0.000002 NO RMS Force 0.000141 0.000001 NO Maximum Displacement 0.504871 0.000006 NO RMS Displacement 0.137489 0.000004 NO Predicted change in Energy=-7.221806D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.819719 8.189422 6.748781 2 9 0 -1.781577 10.840070 3.042373 3 9 0 2.324253 9.276624 -0.149211 4 8 0 1.305233 8.376808 4.519262 5 7 0 1.124817 11.425240 4.890105 6 7 0 2.449333 11.232059 5.126504 7 7 0 2.100457 13.184527 3.995908 8 7 0 -0.378580 7.419354 6.605929 9 7 0 3.396479 3.694994 12.109118 10 6 0 2.968031 12.334611 4.599116 11 6 0 0.948108 12.561339 4.184899 12 6 0 0.144791 10.403395 5.195840 13 6 0 0.172627 9.180471 4.243714 14 6 0 -1.146879 8.382340 4.461116 15 6 0 -1.219787 7.132831 3.583545 16 6 0 -1.316856 7.988824 5.896877 17 6 0 -2.152868 7.342517 8.078223 18 6 0 -0.827339 7.048033 7.856304 19 6 0 2.661333 4.267090 11.404022 20 6 0 0.071906 6.355977 8.779283 21 6 0 -0.295016 6.116534 10.111431 22 6 0 0.548941 5.436991 10.973618 23 6 0 1.790405 4.971965 10.520267 24 6 0 2.167467 5.209421 9.191554 25 6 0 1.317492 5.895495 8.337957 26 6 0 0.239784 9.627084 2.796588 27 6 0 1.279231 9.228570 1.956402 28 6 0 1.300009 9.669706 0.643147 29 6 0 0.321402 10.487609 0.105939 30 6 0 -0.726339 10.883841 0.935540 31 6 0 -0.743272 10.454789 2.251254 32 1 0 4.033269 12.518465 4.639165 33 1 0 -0.023216 12.917557 3.864539 34 1 0 1.112345 7.924117 5.364740 35 1 0 -1.969561 9.057079 4.194620 36 1 0 -2.756791 7.131273 8.948720 37 1 0 -1.249178 6.475327 10.487399 38 1 0 0.256011 5.259333 12.002853 39 1 0 3.125582 4.848303 8.835219 40 1 0 1.611162 6.066487 7.307556 41 1 0 2.067772 8.592900 2.335353 42 1 0 0.371881 10.803902 -0.928663 43 1 0 -1.525322 11.520177 0.571338 44 1 0 -0.836432 10.887900 5.166898 45 1 0 0.329600 10.058960 6.217685 46 1 0 -0.389615 6.459889 3.810135 47 1 0 -2.156723 6.593293 3.751747 48 1 0 -1.164008 7.399514 2.525249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.673450 0.000000 3 F 8.673220 5.430323 0.000000 4 O 4.692664 4.216308 4.862377 0.000000 5 N 5.429969 3.493375 5.608022 3.076201 0.000000 6 N 6.297010 4.732638 5.627837 3.135310 1.359244 7 N 7.532431 4.634209 5.701211 4.901066 2.201489 8 N 2.563703 5.135039 7.509106 2.847125 4.609922 9 N 9.358110 12.651887 13.511880 9.159618 10.818101 10 C 7.436511 5.216883 5.684394 4.293656 2.075829 11 C 6.315352 3.423348 5.609602 4.213032 1.348801 12 C 4.012683 2.922157 5.881262 2.431345 1.448480 13 C 4.026372 2.831325 4.892497 1.415838 2.522594 14 C 2.840603 2.907939 5.839830 2.452807 3.821502 15 C 3.700660 3.788416 5.575799 2.966272 5.062514 16 C 1.739131 4.061251 7.174349 2.987257 4.334088 17 C 1.711536 6.142518 9.564312 5.068967 6.129922 18 C 2.549305 6.201939 8.887487 4.177242 5.636416 19 C 8.191330 11.526521 12.597072 8.131955 9.799546 20 C 3.980698 7.513629 9.660292 4.873666 6.475473 21 C 4.688114 8.630947 11.051132 6.240351 7.580273 22 C 6.064074 9.875689 11.900077 7.132546 8.555694 23 C 6.769741 10.154438 11.517502 6.916676 8.589907 24 C 6.302347 9.225594 10.189044 5.710175 7.630595 25 C 4.990401 7.880118 9.191171 4.554063 6.519424 26 C 5.200698 2.370157 3.625681 2.380331 2.898182 27 C 6.391253 3.625577 2.351167 2.700820 3.668217 28 C 7.512800 4.077035 1.353300 4.086060 4.598831 29 C 7.699069 3.628966 2.354357 4.990073 4.940939 30 C 6.740615 2.356732 3.614685 4.822402 4.399827 31 C 5.447134 1.361024 4.069400 3.695706 3.375658 32 H 8.375831 6.259328 6.029828 4.960835 3.117243 33 H 6.204397 2.843192 5.905692 4.776174 2.144009 34 H 4.176971 4.719211 5.805312 0.978246 3.533171 35 H 2.828310 2.131213 6.111784 3.360421 3.958164 36 H 2.442002 7.042099 10.639168 6.137710 7.069469 37 H 4.402498 8.646551 11.565213 6.764562 7.840102 38 H 6.756539 10.751121 12.964911 8.174573 9.453276 39 H 7.131823 9.671533 10.048489 5.864426 7.926101 40 H 4.944876 7.244968 8.149654 3.633973 5.898885 41 H 6.597629 4.512996 2.589656 2.323279 3.929131 42 H 8.715788 4.517501 2.598438 6.036706 5.900088 43 H 7.136540 2.575699 4.513530 5.786097 5.067939 44 H 3.703723 2.325768 6.391178 3.363294 2.052279 45 H 3.700737 3.892276 6.717742 2.581886 2.064354 46 H 4.187162 4.659721 5.565563 2.655174 5.302316 47 H 3.459682 4.321928 6.518964 3.969275 5.950805 48 H 4.604731 3.533586 4.779566 3.320895 5.199783 6 7 8 9 10 6 N 0.000000 7 N 2.283001 0.000000 8 N 4.972174 6.796695 0.000000 9 N 10.318010 12.552096 7.642449 0.000000 10 C 1.327707 1.356061 6.275895 11.455422 0.000000 11 C 2.215239 1.323627 5.836223 12.140835 2.074384 12 C 2.449981 3.605435 3.341672 10.167081 3.472227 13 C 3.189314 4.450888 2.997569 10.116732 4.229562 14 C 4.636419 5.815721 2.473428 10.055111 5.707186 15 C 5.713741 6.914991 3.150322 10.286595 6.754829 16 C 5.029536 6.502849 1.306680 8.901935 6.239415 17 C 6.709802 8.299708 2.306871 7.768384 7.952911 18 C 5.974484 7.818645 1.379384 6.868037 7.277500 19 C 9.378857 11.606697 6.496117 1.168288 10.558678 20 C 6.539964 8.580489 2.461133 5.405684 7.848910 21 C 7.651768 9.648546 3.740704 4.845797 8.927350 22 C 8.448849 10.541345 4.885363 3.525959 9.698631 23 C 8.289490 10.493311 5.100613 2.595106 9.521312 24 C 7.271605 9.518485 4.248719 3.509436 8.514677 25 C 6.330356 8.520353 2.863343 4.835912 7.626626 26 C 3.589785 4.189973 4.446068 11.483799 4.245366 27 C 3.928441 4.525880 5.257347 11.755035 4.414008 28 C 4.884914 4.922976 6.590638 13.098125 5.053088 29 C 5.503488 5.056705 7.221775 14.130536 5.532151 30 C 5.269756 4.759179 6.654090 13.911362 5.401378 31 C 4.366227 4.310694 5.320720 12.649501 4.777023 32 H 2.097902 2.143171 7.023782 11.578400 1.081730 33 H 3.247608 2.144416 6.154002 12.834448 3.134802 34 H 3.575860 5.524670 2.004544 8.281872 4.845843 35 H 5.012541 5.800031 3.320809 10.962920 5.940172 36 H 7.650458 9.206796 3.350753 7.723915 8.875098 37 H 8.065028 9.918310 4.088391 5.651757 9.316004 38 H 9.368474 11.415860 5.847666 3.510126 10.593863 39 H 7.413786 9.693423 4.884587 3.481656 8.603150 40 H 5.669449 7.865934 2.506313 5.645027 6.961761 41 H 3.860217 4.882781 5.059612 11.012786 4.464917 42 H 6.415932 5.736441 8.293879 15.154818 6.295983 43 H 6.052309 5.257758 7.385666 14.784384 6.089049 44 H 3.303987 3.907817 3.783021 10.855867 4.109658 45 H 2.657086 4.223908 2.760394 9.198630 3.841831 46 H 5.706668 7.173265 2.955868 9.531647 6.812388 47 H 6.680109 7.850323 3.462733 10.444321 7.742342 48 H 5.874621 6.803378 4.155627 11.241533 6.762385 11 12 13 14 15 11 C 0.000000 12 C 2.514765 0.000000 13 C 3.469164 1.550117 0.000000 14 C 4.682873 2.508564 1.557360 0.000000 15 C 5.876232 3.893348 2.562707 1.528633 0.000000 16 C 5.382270 2.908267 2.524189 1.498385 2.468532 17 C 7.211805 4.791278 4.846593 3.895730 4.595296 18 C 6.857694 4.391077 4.312543 3.661937 4.291582 19 C 11.128587 9.084533 9.033547 8.924220 9.188874 20 C 7.770625 5.406289 5.344090 4.923226 5.409960 21 C 8.843340 6.537097 6.636001 6.147000 6.670934 22 C 9.848979 7.629628 7.710179 7.345990 7.785721 23 C 9.921944 7.781902 7.728121 7.547954 7.864395 24 C 8.977981 6.858157 6.650545 6.590095 6.828086 25 C 7.862431 5.618655 5.372579 5.223737 5.529306 26 C 3.322496 2.523508 1.515964 2.498575 2.995154 27 C 4.022833 3.627827 2.541394 3.588273 3.644833 28 C 4.585781 4.753930 3.804527 4.713964 4.629368 29 C 4.618553 5.093661 4.341881 5.055252 5.071839 30 C 4.021953 4.374912 3.828005 4.343276 4.617954 31 C 3.322243 3.076018 2.536268 3.056376 3.610744 32 H 3.118720 4.461353 5.118901 6.631227 7.596972 33 H 1.083047 2.849842 3.761375 4.710277 5.913864 34 H 4.787779 2.666741 1.928262 2.476004 3.039347 35 H 4.559904 2.699165 2.146300 1.096858 2.153672 36 H 8.118244 5.762818 5.909127 4.929055 5.580993 37 H 9.032670 6.735983 6.951470 6.321650 6.935155 38 H 10.720015 8.532829 8.694051 8.282456 8.750585 39 H 9.265948 7.279371 6.969185 7.062302 7.188976 40 H 7.236970 5.041663 4.599284 4.590446 4.797877 41 H 4.519179 3.893345 2.752936 3.859687 3.807602 42 H 5.437751 6.141785 5.424824 6.100845 6.030771 43 H 4.501077 5.042074 4.673714 5.011947 5.330624 44 H 2.636154 1.094706 2.187643 2.621514 4.093228 45 H 3.282784 1.094055 2.166321 2.841933 4.231020 46 H 6.257607 4.213906 2.811702 2.166343 1.092418 47 H 6.741303 4.679663 3.515877 2.173402 1.094186 48 H 5.818927 4.227093 2.812743 2.171133 1.092804 16 17 18 19 20 16 C 0.000000 17 C 2.423820 0.000000 18 C 2.228019 1.375862 0.000000 19 C 7.746350 6.610273 5.700068 0.000000 20 C 3.592090 2.532660 1.462693 4.237668 0.000000 21 C 4.723568 3.014727 2.497330 3.719036 1.402349 22 C 5.980498 4.394782 3.769250 2.452777 2.426356 23 C 6.335002 5.208886 4.273095 1.427020 2.810651 24 C 5.542607 4.945189 3.759288 2.454975 2.424032 25 C 4.157005 3.768917 2.482062 3.722682 1.399392 26 C 3.836511 6.232151 5.778493 10.425034 6.820627 27 C 4.878932 7.267269 6.633342 10.760297 7.500742 28 C 6.105328 8.521651 7.964196 12.117668 8.870498 29 C 6.516347 8.920255 8.556778 13.107891 9.610387 30 C 5.774486 8.099005 7.913317 12.839268 9.091922 31 C 4.438530 6.754759 6.559698 11.560800 7.751125 32 H 7.122031 8.768458 7.993817 10.757819 8.414822 33 H 5.486010 7.305588 7.143676 11.784785 8.198663 34 H 2.487645 4.285192 3.276857 7.228149 3.898805 35 H 2.113024 4.249200 4.329996 9.816549 5.699357 36 H 3.481746 1.080329 2.218804 6.602130 2.937911 37 H 4.834062 2.715291 2.725546 4.583514 2.162676 38 H 6.870734 5.054214 4.644025 2.669966 3.409975 39 H 6.183202 5.886950 4.628463 2.674338 3.406046 40 H 3.776068 4.048469 2.685301 4.595836 2.149208 41 H 4.950260 7.235871 6.422553 10.065073 7.107147 42 H 7.573935 9.973944 9.629140 14.144490 10.682614 43 H 6.393378 8.613942 8.576596 13.692421 9.828045 44 H 3.027923 4.772689 4.688023 9.745316 5.866236 45 H 2.664433 4.123508 3.617909 8.116700 4.510019 46 H 2.748074 4.701561 4.112056 8.472530 4.991616 47 H 2.693411 4.390871 4.338368 9.337140 5.504473 48 H 3.426153 5.640622 5.353226 10.162574 6.459829 21 22 23 24 25 21 C 0.000000 22 C 1.384705 0.000000 23 C 2.413746 1.401075 0.000000 24 C 2.780800 2.418092 1.401442 0.000000 25 C 2.407125 2.783452 2.416409 1.386283 0.000000 26 C 8.131230 9.193274 9.150398 8.007952 6.767051 27 C 8.869471 9.809158 9.577044 8.324058 7.199660 28 C 10.238044 11.189219 10.948368 9.681007 8.570594 29 C 10.936002 11.986116 11.875965 10.668441 9.478704 30 C 10.349407 11.491628 11.539119 10.427604 9.157326 31 C 8.989092 10.145332 10.239993 9.173552 7.879205 32 H 9.469133 10.119936 9.826875 8.810652 8.057309 33 H 9.238585 10.335629 10.522375 9.622449 8.433167 34 H 5.270589 6.161391 5.979501 4.809092 3.605193 35 H 6.816125 8.087194 8.416609 7.542468 6.161783 36 H 2.905500 4.230682 5.273459 5.291578 4.301159 37 H 1.086512 2.132553 3.391201 3.867194 3.397661 38 H 2.148465 1.084756 2.152907 3.399935 3.868192 39 H 3.864921 3.399763 2.153457 1.084143 2.147805 40 H 3.390831 3.868409 3.398767 2.143241 1.084991 41 H 8.496032 9.321279 8.954380 7.646265 6.623456 42 H 12.012487 13.057541 12.926783 11.702185 10.528860 43 H 11.032969 12.227639 12.363427 11.303560 10.001951 44 H 6.892566 8.083914 8.399829 7.580659 6.294371 45 H 5.576211 6.635481 6.820827 5.978267 4.775555 46 H 6.311353 7.296760 7.210568 6.087858 4.871749 47 H 6.643706 7.798274 8.001337 7.085564 5.795724 48 H 7.742825 8.840850 8.862385 7.767552 6.496730 26 27 28 29 30 26 C 0.000000 27 C 1.394695 0.000000 28 C 2.400667 1.385522 0.000000 29 C 2.826086 2.434508 1.383918 0.000000 30 C 2.444654 2.793634 2.380275 1.393916 0.000000 31 C 1.396025 2.383499 2.716130 2.395201 1.384007 32 H 5.113287 5.060173 5.617322 6.201006 6.248416 33 H 3.469423 4.352697 4.762019 4.488929 3.634476 34 H 3.202633 3.653247 5.037433 5.903564 5.635471 35 H 2.675931 3.948883 4.866042 4.900229 3.937545 36 H 7.284042 8.341501 9.585605 9.946610 9.078301 37 H 8.443883 9.314028 10.658880 11.240100 10.533108 38 H 10.189840 10.850484 12.230464 12.995219 12.453334 39 H 8.223724 8.361452 9.679292 10.764085 10.661610 40 H 5.908246 6.224452 7.582503 8.548281 8.323065 41 H 2.150305 1.081423 2.147680 3.407347 3.874912 42 H 3.908945 3.410067 2.149048 1.083047 2.165118 43 H 3.413377 3.877549 3.378150 2.166376 1.084408 44 H 2.892450 4.187683 5.149049 5.207123 4.232792 45 H 3.449418 4.444083 5.671745 6.126765 5.449449 46 H 3.384456 3.726522 4.815347 5.518074 5.286589 47 H 3.982394 4.687615 5.574649 5.882068 5.327834 48 H 2.646947 3.104586 3.842846 4.194739 3.854772 31 32 33 34 35 31 C 0.000000 32 H 5.725052 0.000000 33 H 3.030906 4.149023 0.000000 34 H 4.420566 5.492384 5.336154 0.000000 35 H 2.689619 6.943542 4.335954 3.485818 0.000000 36 H 7.743131 9.679825 8.173274 5.333267 5.189405 37 H 9.161122 9.931042 9.320278 5.823867 6.839844 38 H 11.094369 11.008478 11.178485 7.204092 8.963512 39 H 9.473611 8.789889 9.986763 5.055490 8.075236 40 H 7.096954 7.390192 7.839816 2.733889 5.608529 41 H 3.372784 4.957902 5.041160 3.246120 4.469048 42 H 3.387819 6.880858 5.253420 6.960486 5.897607 43 H 2.137469 6.960010 3.879970 6.547186 4.403678 44 H 2.949109 5.162484 2.544989 3.552588 2.362458 45 H 4.127991 4.717844 3.719321 2.428530 3.222220 46 H 4.302837 7.546889 6.468282 2.610870 3.064221 47 H 4.377268 8.614591 6.675394 3.880676 2.510260 48 H 3.096256 7.594998 5.791709 3.676914 2.486611 36 37 38 39 40 36 H 0.000000 37 H 2.251821 0.000000 38 H 4.680691 2.457811 0.000000 39 H 6.310875 4.951306 4.293866 0.000000 40 H 4.786043 4.296521 4.953155 2.472082 0.000000 41 H 8.315611 9.052190 10.385361 7.575568 5.595897 42 H 10.992702 12.316285 14.070529 11.763733 9.581974 43 H 9.537271 11.129018 13.154880 11.594678 9.217208 44 H 5.665880 6.924514 8.922134 8.101288 5.815424 45 H 5.055266 5.793568 7.517314 6.466834 4.332443 46 H 5.697310 6.732381 8.305348 6.340764 4.048436 47 H 5.259090 6.797541 8.699511 7.535876 5.207520 48 H 6.623435 8.016060 9.819461 8.045184 5.687618 41 42 43 44 45 41 H 0.000000 42 H 4.291663 0.000000 43 H 4.958934 2.522387 0.000000 44 H 4.660373 6.214736 4.689725 0.000000 45 H 4.499231 7.185194 6.120223 1.775085 0.000000 46 H 3.572600 6.473525 6.114422 4.652712 4.389406 47 H 4.883745 6.784490 5.898123 4.710570 4.926815 48 H 3.450310 5.087074 4.574733 4.387989 4.789322 46 47 48 46 H 0.000000 47 H 1.773098 0.000000 48 H 1.770172 1.771940 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): 0.2438952 0.0677086 0.0636845 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 3116.6917393277 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-12668.chk" B after Tr= -0.127509 -0.002242 0.005629 Rot= 0.999994 0.000309 -0.001335 0.003282 Ang= 0.41 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40230732. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1138. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2564 2509. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1096. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3123 1678. Error on total polarization charges = 0.00862 SCF Done: E(RM06L) = -1795.28294275 A.U. after 12 cycles NFock= 12 Conv=0.57D-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 -0.003406047 -0.005411452 -0.002134247 2 9 0.000358404 0.005272693 -0.002588234 3 9 -0.002897581 0.001024040 0.002128360 4 8 -0.004487377 0.000276247 -0.001237082 5 7 -0.002094642 -0.006694607 -0.006970363 6 7 -0.001490664 0.006235821 0.004248874 7 7 -0.001645249 -0.001945695 0.001271788 8 7 0.000631491 -0.003902871 -0.001407070 9 7 0.000169777 -0.001001860 0.001585496 10 6 0.007408350 -0.003176821 -0.002554504 11 6 -0.002383501 0.004925502 0.001064948 12 6 -0.000163165 0.003325411 0.002948415 13 6 0.000969374 -0.001477430 0.001864790 14 6 -0.004091052 0.000697432 0.001709860 15 6 0.000445993 -0.000228604 -0.000248418 16 6 0.003052792 0.002916920 0.001425798 17 6 0.001795921 0.004380387 0.004193994 18 6 -0.002431485 -0.000725599 -0.002168439 19 6 -0.000523728 0.002240682 -0.003785368 20 6 -0.002054478 -0.000124168 0.000054123 21 6 -0.000839100 0.000112935 0.002713211 22 6 -0.002774216 0.000399094 0.001365646 23 6 0.000839476 -0.000756886 0.000911775 24 6 0.001333234 0.000140539 -0.001715704 25 6 0.003543101 -0.001759265 -0.000799141 26 6 0.001725347 0.000220221 0.000813724 27 6 -0.000948032 0.002466394 0.002246233 28 6 0.005765955 -0.002582661 -0.004315707 29 6 -0.003294145 0.001382727 0.002302774 30 6 0.000388558 0.000752078 -0.001235280 31 6 0.000645056 -0.003092406 -0.001376982 32 1 0.000173972 -0.000051735 0.000075812 33 1 -0.000323275 -0.001972021 0.001013183 34 1 0.001275386 0.002246145 -0.002938872 35 1 0.001085291 -0.003732502 0.001101949 36 1 0.000372296 0.000720396 0.000717625 37 1 0.000524018 -0.000075920 -0.000251333 38 1 -0.000560677 0.000348487 -0.000007389 39 1 0.000505169 0.000078928 -0.000485941 40 1 0.000067177 0.000066232 0.000281127 41 1 0.000601639 -0.000847918 0.000582791 42 1 0.000402274 -0.000043456 -0.000254007 43 1 0.000171556 -0.000128922 0.000149332 44 1 0.001632285 -0.000942063 0.000585637 45 1 -0.000670188 -0.000184695 -0.000777832 46 1 0.000403455 -0.000195748 0.000100902 47 1 0.001034941 0.000763729 -0.000009447 48 1 -0.000243685 0.000062262 -0.000196808 ------------------------------------------------------------------- Cartesian Forces: Max 0.007408350 RMS 0.002269301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012361319 RMS 0.001968796 Search for a local minimum. Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 20 19 DE= 2.97D-03 DEPred=-7.22D-05 R=-4.11D+01 Trust test=-4.11D+01 RLast= 4.59D-01 DXMaxT set to 2.52D-01 ITU= -1 1 1 1 -1 1 1 -1 1 1 1 1 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00217 0.00369 0.00519 0.00675 Eigenvalues --- 0.00959 0.01022 0.01202 0.01408 0.01645 Eigenvalues --- 0.01693 0.01793 0.01866 0.01990 0.02039 Eigenvalues --- 0.02050 0.02120 0.02131 0.02147 0.02153 Eigenvalues --- 0.02174 0.02176 0.02206 0.02210 0.02217 Eigenvalues --- 0.02230 0.02237 0.02247 0.02255 0.02256 Eigenvalues --- 0.02293 0.02362 0.02387 0.02480 0.02842 Eigenvalues --- 0.03276 0.03906 0.04401 0.04498 0.05062 Eigenvalues --- 0.05389 0.05527 0.05614 0.05756 0.06012 Eigenvalues --- 0.06979 0.07161 0.08072 0.09819 0.12659 Eigenvalues --- 0.14695 0.15609 0.15883 0.15987 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16013 0.16032 0.16053 0.16137 0.16588 Eigenvalues --- 0.18208 0.19152 0.20779 0.21729 0.22015 Eigenvalues --- 0.22397 0.22856 0.23403 0.23611 0.23730 Eigenvalues --- 0.23822 0.24537 0.24920 0.24963 0.24985 Eigenvalues --- 0.25004 0.25076 0.25509 0.25669 0.27061 Eigenvalues --- 0.28952 0.29473 0.29617 0.30050 0.31367 Eigenvalues --- 0.33490 0.33582 0.34236 0.34483 0.34509 Eigenvalues --- 0.34548 0.34718 0.35127 0.35286 0.35393 Eigenvalues --- 0.35425 0.35449 0.35473 0.35527 0.35607 Eigenvalues --- 0.35788 0.35951 0.36086 0.36473 0.37508 Eigenvalues --- 0.38215 0.39724 0.41463 0.42229 0.42356 Eigenvalues --- 0.43203 0.43725 0.45126 0.45166 0.46339 Eigenvalues --- 0.46676 0.46861 0.47002 0.47286 0.47656 Eigenvalues --- 0.47944 0.48681 0.49185 0.51261 0.52037 Eigenvalues --- 0.52599 0.53343 0.55116 0.58423 0.59122 Eigenvalues --- 0.62946 0.64842 1.23389 RFO step: Lambda=-4.00327440D-05 EMin= 1.25396326D-05 Quartic linear search produced a step of -0.98516. Iteration 1 RMS(Cart)= 0.20789518 RMS(Int)= 0.00491093 Iteration 2 RMS(Cart)= 0.01395939 RMS(Int)= 0.00012020 Iteration 3 RMS(Cart)= 0.00005828 RMS(Int)= 0.00011751 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00011751 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28648 0.00203 0.00788 0.01215 0.02009 3.30657 R2 3.23434 0.00091 0.00175 -0.00400 -0.00221 3.23212 R3 2.57196 -0.00029 -0.00002 -0.00058 -0.00060 2.57136 R4 2.55737 -0.00373 -0.01126 0.00225 -0.00901 2.54835 R5 2.67555 -0.00481 -0.01197 0.00210 -0.00987 2.66567 R6 1.84862 -0.00383 -0.00899 -0.00212 -0.01111 1.83751 R7 2.56860 0.00177 -0.00125 0.00434 0.00311 2.57171 R8 2.54886 -0.00040 0.00173 -0.00061 0.00116 2.55002 R9 2.73723 -0.00174 -0.00521 0.00369 -0.00151 2.73572 R10 2.50900 -0.00078 -0.00212 -0.00013 -0.00227 2.50673 R11 2.56258 0.00234 0.00672 -0.00077 0.00591 2.56849 R12 2.50129 0.00136 -0.00155 0.00269 0.00114 2.50243 R13 2.46927 0.00018 0.00105 -0.00312 -0.00208 2.46719 R14 2.60666 0.00009 -0.00082 0.00164 0.00076 2.60742 R15 2.20774 0.00155 0.00193 0.00103 0.00296 2.21070 R16 2.04417 0.00017 -0.00077 0.00007 -0.00070 2.04348 R17 2.04666 -0.00066 -0.00257 -0.00121 -0.00378 2.04288 R18 2.92930 0.00016 0.00357 0.00993 0.01350 2.94280 R19 2.06869 -0.00190 -0.00588 -0.00263 -0.00850 2.06019 R20 2.06746 -0.00078 -0.00282 -0.00231 -0.00513 2.06234 R21 2.94298 0.00394 0.01685 0.00170 0.01855 2.96153 R22 2.86476 0.00291 0.00603 -0.00105 0.00498 2.86974 R23 2.88870 -0.00020 -0.00266 -0.00050 -0.00316 2.88554 R24 2.83154 0.00107 0.00289 0.00320 0.00609 2.83763 R25 2.07276 -0.00338 -0.00462 -0.00237 -0.00699 2.06578 R26 2.06437 0.00045 -0.00012 0.00032 0.00019 2.06457 R27 2.06771 -0.00126 -0.00381 -0.00110 -0.00491 2.06280 R28 2.06510 0.00019 0.00043 0.00101 0.00144 2.06654 R29 2.60000 -0.00030 -0.00089 -0.00053 -0.00146 2.59854 R30 2.04153 0.00023 0.00021 0.00059 0.00080 2.04233 R31 2.76409 0.00020 0.00218 -0.00189 0.00029 2.76438 R32 2.69668 -0.00219 -0.00645 -0.00337 -0.00982 2.68686 R33 2.65006 0.00160 0.00375 0.00252 0.00626 2.65632 R34 2.64447 0.00365 0.00844 0.00348 0.01191 2.65637 R35 2.61671 -0.00124 -0.00232 -0.00141 -0.00373 2.61298 R36 2.05321 -0.00057 -0.00219 -0.00098 -0.00316 2.05005 R37 2.64765 0.00321 0.00683 0.00335 0.01018 2.65783 R38 2.04989 0.00009 -0.00025 -0.00003 -0.00029 2.04961 R39 2.64834 0.00144 0.00351 0.00235 0.00586 2.65421 R40 2.61970 -0.00142 -0.00271 -0.00192 -0.00464 2.61506 R41 2.04873 0.00058 0.00122 0.00039 0.00160 2.05034 R42 2.05034 -0.00024 -0.00086 0.00013 -0.00073 2.04961 R43 2.63559 -0.00012 0.00212 0.00034 0.00247 2.63806 R44 2.63810 0.00377 -0.00224 0.00034 -0.00191 2.63619 R45 2.61826 0.00088 0.00220 0.00079 0.00301 2.62127 R46 2.04359 0.00114 0.00232 0.00103 0.00336 2.04695 R47 2.61523 0.00079 0.00574 0.00084 0.00660 2.62182 R48 2.63412 -0.00216 -0.00620 -0.00005 -0.00625 2.62787 R49 2.04666 0.00025 0.00144 0.00018 0.00162 2.04828 R50 2.61539 0.00041 0.00215 -0.00014 0.00199 2.61738 R51 2.04923 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-0.00152 -0.00935 -0.00047 -0.00981 2.13797 A75 2.05837 0.00067 0.00422 0.00124 0.00545 2.06383 A76 2.10651 -0.00074 -0.00640 -0.00019 -0.00658 2.09993 A77 2.11830 0.00007 0.00217 -0.00105 0.00113 2.11943 A78 2.07929 0.00089 0.00007 -0.00127 -0.00124 2.07805 A79 2.11850 -0.00038 0.00194 -0.00074 0.00122 2.11973 A80 2.08539 -0.00051 -0.00202 0.00201 0.00002 2.08541 A81 2.06916 0.00588 0.00723 -0.00285 0.00456 2.07372 A82 2.06481 -0.00580 -0.01000 0.00180 -0.00802 2.05679 A83 2.14903 -0.00004 0.00268 0.00082 0.00359 2.15263 A84 3.16545 -0.00220 -0.02156 -0.02083 -0.04239 3.12306 A85 3.13218 0.00066 0.00795 0.03899 0.04694 3.17912 D1 -0.07699 0.00396 0.07543 -0.02472 0.05077 -0.02622 D2 3.01965 0.00369 0.13022 -0.03190 0.09777 3.11742 D3 0.07885 -0.00374 -0.07310 0.01924 -0.05383 0.02501 D4 -3.08849 -0.00170 -0.02891 0.01579 -0.01289 -3.10138 D5 1.27561 0.00091 -0.05686 -0.10980 -0.16658 1.10903 D6 -0.80346 0.00061 -0.07494 -0.11358 -0.18837 -0.99183 D7 -2.88955 -0.00287 -0.08128 -0.11627 -0.19779 -3.08734 D8 0.06213 -0.00256 -0.05103 0.01121 -0.03993 0.02221 D9 3.04708 -0.00161 -0.00224 -0.08157 -0.08297 2.96411 D10 -0.05893 0.00218 0.04524 -0.01920 0.02607 -0.03286 D11 3.12575 0.00089 0.02239 -0.02048 0.00181 3.12755 D12 -3.03084 0.00102 -0.00699 0.08465 0.07816 -2.95268 D13 0.15383 -0.00027 -0.02984 0.08336 0.05390 0.20773 D14 -1.25710 -0.00083 -0.08096 0.03677 -0.04425 -1.30135 D15 2.88718 -0.00036 -0.07911 0.03971 -0.03938 2.84780 D16 0.85803 -0.00123 -0.08667 0.04390 -0.04283 0.81520 D17 1.69705 0.00031 -0.02319 -0.07603 -0.09920 1.59785 D18 -0.44186 0.00078 -0.02133 -0.07309 -0.09433 -0.53619 D19 -2.47101 -0.00009 -0.02889 -0.06890 -0.09778 -2.56879 D20 -0.04923 0.00256 0.04375 0.00002 0.04388 -0.00535 D21 3.11464 0.00061 0.01247 -0.00612 0.00634 3.12099 D22 0.01620 -0.00139 -0.01848 -0.01098 -0.02958 -0.01338 D23 3.13503 0.00059 0.01346 -0.00470 0.00874 -3.13941 D24 0.02614 -0.00050 -0.01670 0.01760 0.00098 0.02712 D25 3.12339 0.00069 0.00624 0.01891 0.02541 -3.13438 D26 0.05245 -0.00309 -0.05556 0.02254 -0.03299 0.01946 D27 -3.04363 -0.00288 -0.11099 0.03089 -0.08061 -3.12424 D28 0.01028 0.00016 -0.00252 -0.00726 -0.00982 0.00046 D29 3.10798 0.00115 0.03475 -0.02085 0.01400 3.12198 D30 1.28398 -0.00057 -0.05752 -0.01650 -0.07417 1.20981 D31 -2.88398 -0.00281 -0.06211 -0.01735 -0.07937 -2.96335 D32 -0.81030 0.00431 -0.01870 -0.01691 -0.03569 -0.84600 D33 -2.89524 -0.00115 -0.05597 -0.01522 -0.07128 -2.96652 D34 -0.78001 -0.00338 -0.06056 -0.01607 -0.07647 -0.85649 D35 1.29366 0.00373 -0.01716 -0.01563 -0.03280 1.26087 D36 -0.82107 -0.00069 -0.05131 -0.02191 -0.07330 -0.89438 D37 1.29415 -0.00293 -0.05590 -0.02276 -0.07850 1.21566 D38 -2.91536 0.00419 -0.01249 -0.02232 -0.03482 -2.95018 D39 -1.02187 0.00119 0.03502 -0.00883 0.02621 -0.99566 D40 1.12338 0.00097 0.03049 -0.00105 0.02937 1.15275 D41 -3.10697 0.00133 0.03362 -0.00729 0.02629 -3.08068 D42 -3.12565 0.00004 0.03161 -0.02203 0.00973 -3.11593 D43 -0.98040 -0.00018 0.02708 -0.01425 0.01289 -0.96751 D44 1.07243 0.00018 0.03021 -0.02049 0.00981 1.08225 D45 1.06157 -0.00154 0.00829 -0.01075 -0.00248 1.05909 D46 -3.07637 -0.00176 0.00376 -0.00297 0.00069 -3.07568 D47 -1.02353 -0.00140 0.00689 -0.00920 -0.00239 -1.02592 D48 0.02065 0.00064 -0.00101 0.03372 0.03256 0.05321 D49 -3.12337 0.00166 0.02068 0.04256 0.06311 -3.06026 D50 2.13074 -0.00057 -0.02365 0.04383 0.02033 2.15107 D51 -1.01328 0.00044 -0.00196 0.05267 0.05088 -0.96240 D52 -2.09053 0.00312 0.01799 0.03966 0.05763 -2.03290 D53 1.04863 0.00413 0.03969 0.04851 0.08818 1.13682 D54 1.05046 -0.00125 -0.01987 0.02054 0.00067 1.05114 D55 -3.13719 -0.00128 -0.01808 0.02149 0.00341 -3.13378 D56 -1.04044 -0.00138 -0.02154 0.01723 -0.00430 -1.04474 D57 -1.11535 0.00084 0.01030 0.01342 0.02371 -1.09164 D58 0.98018 0.00080 0.01209 0.01438 0.02644 1.00663 D59 3.07694 0.00070 0.00863 0.01012 0.01874 3.09567 D60 3.11004 0.00035 -0.00797 0.02293 0.01497 3.12501 D61 -1.07761 0.00031 -0.00619 0.02389 0.01771 -1.05991 D62 1.01914 0.00021 -0.00965 0.01963 0.01000 1.02914 D63 2.33879 0.00162 -0.10096 0.16328 0.06233 2.40112 D64 -0.85215 0.00134 -0.04084 0.15475 0.11394 -0.73821 D65 -1.76931 -0.00062 -0.12930 0.17046 0.04118 -1.72812 D66 1.32295 -0.00089 -0.06919 0.16194 0.09279 1.41574 D67 0.30056 -0.00036 -0.11324 0.16327 0.04997 0.35052 D68 -2.89037 -0.00064 -0.05313 0.15475 0.10157 -2.78880 D69 -0.06798 0.00283 0.05915 -0.01149 0.04782 -0.02016 D70 3.12079 0.00179 0.01910 0.00301 0.02221 -3.14018 D71 3.10212 0.00057 0.01022 -0.00779 0.00256 3.10468 D72 0.00771 -0.00047 -0.02983 0.00670 -0.02305 -0.01534 D73 2.99868 -0.00069 0.00480 -0.04985 -0.04509 2.95359 D74 -0.16256 -0.00024 0.02531 -0.05811 -0.03284 -0.19540 D75 -0.19278 0.00049 0.04717 -0.06501 -0.01780 -0.21057 D76 2.92918 0.00094 0.06769 -0.07327 -0.00555 2.92363 D77 3.11848 0.00031 0.01997 -0.00973 0.01023 3.12871 D78 -0.03580 0.00028 0.02147 -0.00901 0.01245 -0.02335 D79 -0.00382 -0.00011 -0.00019 -0.00156 -0.00175 -0.00557 D80 3.12509 -0.00015 0.00132 -0.00084 0.00047 3.12555 D81 -3.11408 -0.00049 -0.02604 0.00984 -0.01622 -3.13030 D82 0.01040 -0.00019 -0.01471 0.00573 -0.00898 0.00142 D83 0.00842 -0.00007 -0.00610 0.00174 -0.00436 0.00406 D84 3.13290 0.00023 0.00523 -0.00237 0.00288 3.13578 D85 -0.00349 0.00023 0.00647 0.00099 0.00744 0.00395 D86 3.13904 -0.00000 0.00008 0.00059 0.00067 3.13971 D87 -3.13256 0.00027 0.00499 0.00028 0.00525 -3.12731 D88 0.00997 0.00003 -0.00139 -0.00012 -0.00151 0.00845 D89 -3.13775 -0.00017 -0.00559 -0.00109 -0.00668 3.13875 D90 0.00628 -0.00014 -0.00651 -0.00052 -0.00704 -0.00076 D91 0.00292 0.00006 0.00075 -0.00069 0.00007 0.00298 D92 -3.13624 0.00009 -0.00017 -0.00012 -0.00029 -3.13653 D93 -3.14089 -0.00002 -0.00060 0.00125 0.00065 -3.14024 D94 0.00636 -0.00006 -0.00435 0.00349 -0.00086 0.00550 D95 -0.00174 -0.00004 0.00032 0.00069 0.00101 -0.00073 D96 -3.13767 -0.00009 -0.00343 0.00292 -0.00050 -3.13818 D97 -0.00570 0.00016 0.00604 -0.00130 0.00474 -0.00096 D98 -3.13009 -0.00015 -0.00533 0.00278 -0.00254 -3.13263 D99 3.13019 0.00021 0.00982 -0.00354 0.00628 3.13647 D100 0.00581 -0.00010 -0.00155 0.00054 -0.00100 0.00480 D101 -3.13531 0.00009 0.00721 0.01327 0.02044 -3.11488 D102 -0.00972 0.00066 0.02014 0.00678 0.02690 0.01718 D103 0.00862 -0.00090 -0.01340 0.00475 -0.00868 -0.00006 D104 3.13421 -0.00034 -0.00047 -0.00174 -0.00222 3.13199 D105 -0.01720 0.00178 0.02829 -0.02994 -0.00173 -0.01893 D106 -3.13752 -0.00046 -0.01809 -0.01638 -0.03444 3.11122 D107 3.12207 0.00274 0.04920 -0.02145 0.02766 -3.13346 D108 0.00174 0.00050 0.00283 -0.00789 -0.00506 -0.00331 D109 3.13359 0.00044 0.00847 -0.00511 0.00337 3.13696 D110 -0.01200 0.00062 0.01256 0.00157 0.01412 0.00212 D111 0.00808 -0.00012 -0.00452 0.00142 -0.00311 0.00497 D112 -3.13751 0.00005 -0.00043 0.00810 0.00764 -3.12987 D113 -3.14117 0.00030 0.00380 0.00167 0.00547 -3.13569 D114 0.00397 -0.00021 -0.00482 0.00449 -0.00034 0.00363 D115 0.00444 0.00013 -0.00030 -0.00503 -0.00532 -0.00088 D116 -3.13361 -0.00039 -0.00892 -0.00221 -0.01113 3.13844 D117 0.00602 -0.00056 -0.01038 0.00199 -0.00839 -0.00236 D118 -3.13632 -0.00089 -0.01484 0.00495 -0.00989 3.13697 D119 -3.13914 -0.00004 -0.00168 -0.00085 -0.00253 3.14152 D120 0.00170 -0.00037 -0.00614 0.00212 -0.00403 -0.00233 D121 -3.12960 -0.00212 -0.03677 0.01810 -0.01876 3.13483 D122 -0.00923 0.00025 0.00926 0.00452 0.01381 0.00458 D123 0.01274 -0.00180 -0.03241 0.01520 -0.01728 -0.00455 D124 3.13311 0.00057 0.01362 0.00161 0.01528 -3.13480 Item Value Threshold Converged? Maximum Force 0.012361 0.000002 NO RMS Force 0.001969 0.000001 NO Maximum Displacement 1.051902 0.000006 NO RMS Displacement 0.211651 0.000004 NO Predicted change in Energy=-1.045229D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.954045 7.887539 6.644797 2 9 0 -1.755670 11.020007 3.104440 3 9 0 2.297186 9.383779 -0.116294 4 8 0 1.160692 8.259298 4.414193 5 7 0 1.112450 11.220213 4.994426 6 7 0 2.397012 10.905725 5.315393 7 7 0 2.320642 12.815106 4.081291 8 7 0 -0.445018 7.337266 6.530678 9 7 0 3.568638 4.173982 12.193450 10 6 0 3.070381 11.896527 4.745745 11 6 0 1.094794 12.341194 4.243421 12 6 0 0.045524 10.272332 5.237259 13 6 0 0.045222 9.099058 4.213302 14 6 0 -1.277261 8.275656 4.383856 15 6 0 -1.315813 7.086808 3.426380 16 6 0 -1.419959 7.816071 5.806263 17 6 0 -2.213328 7.190862 8.020053 18 6 0 -0.874422 6.976603 7.791369 19 6 0 2.833063 4.679103 11.436919 20 6 0 0.076620 6.395330 8.738762 21 6 0 -0.260761 6.223940 10.092529 22 6 0 0.636717 5.660008 10.980482 23 6 0 1.905406 5.256317 10.527051 24 6 0 2.257137 5.425159 9.177783 25 6 0 1.348681 5.989306 8.299471 26 6 0 0.155955 9.648316 2.801847 27 6 0 1.188850 9.246320 1.953118 28 6 0 1.285854 9.787013 0.679409 29 6 0 0.388119 10.729676 0.199450 30 6 0 -0.644854 11.140101 1.035100 31 6 0 -0.740213 10.594785 2.304716 32 1 0 4.146675 11.961823 4.827416 33 1 0 0.177108 12.768013 3.863500 34 1 0 1.047587 7.878108 5.301548 35 1 0 -2.117092 8.938905 4.160728 36 1 0 -2.792481 6.965735 8.904318 37 1 0 -1.230943 6.543243 10.458135 38 1 0 0.367081 5.533833 12.023432 39 1 0 3.234756 5.110719 8.827647 40 1 0 1.613889 6.113513 7.255150 41 1 0 1.915051 8.520056 2.297347 42 1 0 0.499032 11.131060 -0.801268 43 1 0 -1.372410 11.876479 0.714918 44 1 0 -0.899206 10.815077 5.199013 45 1 0 0.162345 9.875709 6.247244 46 1 0 -0.475574 6.415078 3.617114 47 1 0 -2.244180 6.525765 3.548572 48 1 0 -1.258595 7.426492 2.388484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.876739 0.000000 3 F 8.690599 5.429181 0.000000 4 O 4.695196 4.223995 4.804309 0.000000 5 N 5.510610 3.440675 5.558376 3.017617 0.000000 6 N 6.285743 4.705969 5.641764 3.056832 1.360891 7 N 7.659948 4.559928 5.421649 4.712928 2.199370 8 N 2.571195 5.198028 7.475970 2.812109 4.456798 9 N 9.333994 12.562898 13.427150 9.110699 10.368615 10 C 7.481450 5.172324 5.527310 4.121440 2.086321 11 C 6.480335 3.341849 5.403624 4.085998 1.349414 12 C 4.082379 2.890024 5.875375 2.444042 1.447679 13 C 4.046671 2.857067 4.888538 1.410613 2.499686 14 C 2.841495 3.065492 5.852858 2.438197 3.841084 15 C 3.699079 3.970790 5.557011 2.912660 5.043835 16 C 1.749762 4.204492 7.166000 2.965480 4.319763 17 C 1.710366 6.247804 9.557916 5.052504 6.037457 18 C 2.543475 6.252441 8.853514 4.146361 5.456993 19 C 8.170014 11.432137 12.485907 8.058121 9.340897 20 C 3.974458 7.516017 9.605923 4.832338 6.194554 21 C 4.680620 8.606417 10.988528 6.197315 7.269052 22 C 6.054225 9.822685 11.822101 7.081456 8.183830 23 C 6.753480 10.085571 11.422356 6.851242 8.173541 24 C 6.295693 9.180983 10.102086 5.650338 7.238331 25 C 4.985448 7.869771 9.123991 4.503731 6.192053 26 C 5.247923 2.372216 3.629104 2.353408 2.862366 27 C 6.404820 3.625149 2.351545 2.651773 3.626520 28 C 7.561124 4.080676 1.348530 4.037102 4.550110 29 C 7.796813 3.622028 2.357047 4.946079 4.874123 30 C 6.883330 2.351702 3.614689 4.793464 4.332528 31 C 5.573736 1.360707 4.068613 3.676661 3.325366 32 H 8.385874 6.220397 5.874281 4.774467 3.128002 33 H 6.431077 2.714283 5.637954 4.647494 2.132965 34 H 4.221074 4.749427 5.760343 0.972367 3.356813 35 H 2.824262 2.361642 6.162522 3.357079 4.040959 36 H 2.445662 7.151971 10.635934 6.120630 6.973975 37 H 4.395198 8.625172 11.503690 6.722649 7.564236 38 H 6.745334 10.684222 12.881006 8.121483 9.071792 39 H 7.125786 9.621805 9.956513 5.804642 7.518224 40 H 4.938191 7.256446 8.093190 3.588986 5.607201 41 H 6.558086 4.513906 2.591854 2.262319 3.899903 42 H 8.825421 4.511160 2.599143 5.990480 5.828747 43 H 7.319609 2.567148 4.513358 5.760663 4.991933 44 H 3.857866 2.272172 6.365377 3.375075 2.062220 45 H 3.717897 3.855570 6.730093 2.639992 2.068803 46 H 4.180649 4.806958 5.517220 2.591110 5.244819 47 H 3.456146 4.542478 6.497961 3.917601 5.949395 48 H 4.604706 3.697705 4.769534 3.263436 5.177364 6 7 8 9 10 6 N 0.000000 7 N 2.274770 0.000000 8 N 4.721011 6.607201 0.000000 9 N 9.695191 11.917786 7.627764 0.000000 10 C 1.326504 1.359189 6.027510 10.740310 0.000000 11 C 2.214829 1.324229 5.713305 11.663028 2.086385 12 C 2.436552 3.602516 3.244715 9.899030 3.468335 13 C 3.163790 4.359356 2.952029 10.017664 4.154626 14 C 4.613600 5.800264 2.486373 10.064602 5.669538 15 C 5.651333 6.816606 3.233834 10.450069 6.641748 16 C 4.935198 6.477498 1.305581 8.885216 6.159381 17 C 6.509273 8.228175 2.316591 7.742734 7.796278 18 C 5.680733 7.619792 1.379785 6.853742 7.003066 19 C 8.742657 10.980091 6.471696 1.169853 9.844762 20 C 6.119423 8.242645 2.456621 5.391052 7.427648 21 C 7.197492 9.286662 3.736339 4.824986 8.477196 22 C 7.918928 10.081165 4.876895 3.503673 9.148161 23 C 7.701874 9.942612 5.081912 2.591269 8.881050 24 C 6.706282 8.977170 4.238509 3.518483 7.885615 25 C 5.845930 8.082654 2.857093 4.835977 7.105525 26 C 3.594625 4.043687 4.427900 11.393723 4.162580 27 C 3.939312 4.306543 5.221884 11.672892 4.285152 28 C 4.896788 4.670432 6.575297 13.011163 4.916266 29 C 5.499047 4.811689 7.230976 14.033847 5.406003 30 C 5.256310 4.569365 6.686021 13.812643 5.305096 31 C 4.359248 4.177904 5.343905 12.553086 4.708905 32 H 2.101139 2.149230 6.735820 10.735131 1.081361 33 H 3.241000 2.155084 6.082260 12.439770 3.147835 34 H 3.314755 5.242485 2.007770 8.220374 4.533024 35 H 5.057545 5.892769 3.313267 10.934195 5.999970 36 H 7.438733 9.144439 3.358986 7.686098 8.716628 37 H 7.657748 9.623626 4.083267 5.626783 8.932550 38 H 8.830381 10.950385 5.837998 3.482537 10.037750 39 H 6.827872 9.095113 4.875891 3.509641 7.920615 40 H 5.228885 7.448774 2.502305 5.654168 6.470064 41 H 3.877151 4.668449 4.988989 10.934146 4.327816 42 H 6.408327 5.476647 8.309124 15.056099 6.161748 43 H 6.026216 5.084498 7.435561 14.679887 5.998863 44 H 3.299518 3.951815 3.751638 10.629577 4.139155 45 H 2.631163 4.241421 2.625436 8.914588 3.846411 46 H 5.594802 6.999617 3.056177 9.743289 6.625246 47 H 6.621659 7.789558 3.576098 10.679590 7.650024 48 H 5.833979 6.686830 4.222279 11.402559 6.654166 11 12 13 14 15 11 C 0.000000 12 C 2.523662 0.000000 13 C 3.407925 1.557261 0.000000 14 C 4.709030 2.542592 1.567175 0.000000 15 C 5.838420 3.908976 2.553588 1.526960 0.000000 16 C 5.407698 2.916269 2.516016 1.501607 2.491289 17 C 7.192534 4.726713 4.820126 3.908316 4.681688 18 C 6.726409 4.269849 4.260648 3.668918 4.388633 19 C 10.652495 8.802862 8.915644 8.920519 9.336968 20 C 7.523169 5.224236 5.271710 4.932933 5.535199 21 C 8.571487 6.329055 6.551736 6.150753 6.804060 22 C 9.499268 7.389700 7.613912 7.349857 7.931746 23 C 9.504556 7.523394 7.621703 7.548815 8.009150 24 C 8.574993 6.626768 6.560196 6.602957 6.971778 25 C 7.540722 5.423991 5.297768 5.239753 5.661366 26 C 3.195488 2.516510 1.518601 2.537923 3.019514 27 C 3.851309 3.625670 2.537323 3.596162 3.620405 28 C 4.388909 4.748468 3.807998 4.751493 4.648185 29 C 4.410224 5.070114 4.345975 5.128836 5.156253 30 C 3.842177 4.346008 3.839666 4.451871 4.753693 31 C 3.189948 3.053059 2.548884 3.160633 3.727646 32 H 3.130328 4.454412 5.039293 6.572948 7.454358 33 H 1.081046 2.851832 3.687951 4.750497 5.890329 34 H 4.587046 2.596261 1.918263 2.530834 3.118986 35 H 4.679595 2.759321 2.168873 1.093161 2.147459 36 H 8.107431 5.695190 5.882964 4.944327 5.674771 37 H 8.811809 6.541638 6.867222 6.316666 7.053244 38 H 10.363315 8.283050 8.591423 8.281580 8.896807 39 H 8.824644 7.050130 6.882743 7.079718 7.333914 40 H 6.937145 4.881335 4.541700 4.612802 4.918328 41 H 4.365904 3.899831 2.739049 3.821532 3.710445 42 H 5.221900 6.116117 5.429631 6.180134 6.125573 43 H 4.330518 5.003538 4.686410 5.141603 5.504196 44 H 2.686676 1.090207 2.192782 2.693708 4.149191 45 H 3.311100 1.091342 2.180327 2.846902 4.233226 46 H 6.162561 4.216020 2.798288 2.166182 1.092521 47 H 6.741719 4.704379 3.507857 2.166738 1.091589 48 H 5.756172 4.232618 2.797744 2.168626 1.093566 16 17 18 19 20 16 C 0.000000 17 C 2.433349 0.000000 18 C 2.223277 1.375090 0.000000 19 C 7.722244 6.591659 5.684540 0.000000 20 C 3.585778 2.528493 1.462845 4.221784 0.000000 21 C 4.717065 3.007094 2.497684 3.710209 1.405662 22 C 5.970851 4.385249 3.766618 2.448356 2.424812 23 C 6.316346 5.195331 4.262720 1.421825 2.799961 24 C 5.532146 4.943997 3.759759 2.447854 2.426649 25 C 4.149521 3.769578 2.484977 3.709933 1.405693 26 C 3.855793 6.235564 5.752829 10.316223 6.770168 27 C 4.868083 7.253098 6.594989 10.653892 7.443801 28 C 6.122963 8.536354 7.946393 12.008690 8.827170 29 C 6.572259 8.969535 8.562522 12.994918 9.581411 30 C 5.866342 8.175952 7.939433 12.729425 9.076332 31 C 4.521520 6.813358 6.573630 11.452543 7.726551 32 H 7.009480 8.567651 7.671300 9.922153 7.927788 33 H 5.553978 7.354980 7.076319 11.394790 8.024298 34 H 2.519398 4.300714 3.272008 7.145932 3.867279 35 H 2.110577 4.237842 4.310036 9.777162 5.678076 36 H 3.493542 1.080752 2.217595 6.579476 2.929934 37 H 4.826565 2.707163 2.725170 4.577028 2.165143 38 H 6.859687 5.042945 4.640396 2.675000 3.408166 39 H 6.173659 5.887344 4.630414 2.675061 3.410564 40 H 3.768583 4.048870 2.687777 4.585969 2.154930 41 H 4.891869 7.180504 6.351982 9.956277 7.027526 42 H 7.637483 10.034828 9.642577 14.030278 10.659163 43 H 6.512370 8.719355 8.621654 13.581220 9.824701 44 H 3.103864 4.777041 4.631933 9.512701 5.745975 45 H 2.634437 3.999385 3.444419 7.814741 4.281127 46 H 2.765324 4.796614 4.230696 8.666605 5.151368 47 H 2.727893 4.520780 4.481162 9.561097 5.686932 48 H 3.443694 5.716783 5.435177 10.303591 6.570550 21 22 23 24 25 21 C 0.000000 22 C 1.382731 0.000000 23 C 2.411924 1.406463 0.000000 24 C 2.795465 2.435291 1.404545 0.000000 25 C 2.420829 2.793412 2.410254 1.383830 0.000000 26 C 8.065609 9.111959 9.056986 7.931114 6.710799 27 C 8.802623 9.729327 9.483981 8.242469 7.135117 28 C 10.183042 11.116009 10.857583 9.601642 8.514216 29 C 10.890166 11.916123 11.786397 10.594413 9.434200 30 C 10.312769 11.427357 11.455125 10.362693 9.125567 31 C 8.943389 10.075559 10.154079 9.107590 7.842896 32 H 8.948196 9.481187 9.081461 8.076139 7.453516 33 H 9.045298 10.069082 10.188988 9.299764 8.185431 34 H 5.234649 6.110571 5.908936 4.743961 3.556090 35 H 6.782571 8.052557 8.382840 7.526694 6.151497 36 H 2.893391 4.216014 5.255997 5.286474 4.297497 37 H 1.084839 2.130987 3.390813 3.880222 3.408979 38 H 2.144485 1.084605 2.163935 3.417871 3.877999 39 H 3.880441 3.418512 2.162485 1.084991 2.146663 40 H 3.402532 3.877967 3.394863 2.141054 1.084605 41 H 8.412560 9.230972 8.853254 7.552205 6.538422 42 H 11.972132 12.990805 12.838275 11.628831 10.487278 43 H 11.005751 12.168110 12.282042 11.243363 9.979408 44 H 6.740375 7.896783 8.194733 7.405696 6.160674 45 H 5.319836 6.356155 6.534048 5.725697 4.552270 46 H 6.481796 7.485086 7.399933 6.274447 5.043179 47 H 6.844591 8.017630 8.217647 7.291173 5.980592 48 H 7.860924 8.974135 8.997601 7.903182 6.618396 26 27 28 29 30 26 C 0.000000 27 C 1.396000 0.000000 28 C 2.408454 1.387117 0.000000 29 C 2.827669 2.432461 1.387408 0.000000 30 C 2.447063 2.791350 2.384323 1.390608 0.000000 31 C 1.395013 2.379761 2.720122 2.392378 1.385059 32 H 5.037964 4.938043 5.488174 6.087938 6.165682 33 H 3.295461 4.132251 4.500456 4.198167 3.365348 34 H 3.190164 3.619937 5.006482 5.881985 5.630945 35 H 2.741635 3.987142 4.941549 5.017436 4.096621 36 H 7.289010 8.328941 9.604247 10.002910 9.163092 37 H 8.377572 9.246478 10.605650 11.197688 10.500867 38 H 10.100058 10.764251 12.149919 12.915253 12.377306 39 H 8.147335 8.279377 9.594777 10.682781 10.589080 40 H 5.869609 6.173062 7.539402 8.520234 8.310087 41 H 2.149863 1.083200 2.149138 3.408096 3.874406 42 H 3.911352 3.408040 2.148943 1.083904 2.163516 43 H 3.414071 3.874394 3.381344 2.163405 1.083561 44 H 2.867246 4.166151 5.124278 5.163345 4.184317 45 H 3.452899 4.459750 5.680751 6.111959 5.423718 46 H 3.393717 3.681728 4.806525 5.571548 5.387142 47 H 4.008562 4.661823 5.597230 5.984855 5.492494 48 H 2.666143 3.080796 3.868748 4.291219 3.999903 31 32 33 34 35 31 C 0.000000 32 H 5.666964 0.000000 33 H 2.827403 4.163716 0.000000 34 H 4.422394 5.148385 5.170771 0.000000 35 H 2.842976 6.986936 4.473674 3.527315 0.000000 36 H 7.806188 9.472799 8.239826 5.344015 5.181814 37 H 9.117788 9.486031 9.177123 5.793441 6.795719 38 H 11.013300 10.362771 10.906600 7.151394 8.921196 39 H 9.403403 7.985679 9.624246 4.987537 8.067057 40 H 7.080283 6.819943 7.605918 2.692779 5.610571 41 H 3.369716 4.819455 4.849579 3.192149 4.461592 42 H 3.386806 6.758517 4.954121 6.937361 6.022545 43 H 2.137725 6.883329 3.620692 6.548322 4.588845 44 H 2.907020 5.187873 2.599232 3.525096 2.466029 45 H 4.107945 4.716213 3.748049 2.380841 3.229084 46 H 4.388892 7.320955 6.391125 2.701443 3.059379 47 H 4.512873 8.487002 6.702796 3.967050 2.492816 48 H 3.211513 7.465558 5.724400 3.742776 2.482994 36 37 38 39 40 36 H 0.000000 37 H 2.243044 0.000000 38 H 4.664981 2.454128 0.000000 39 H 6.306707 4.965187 4.314582 0.000000 40 H 4.781437 4.305445 4.962567 2.470941 0.000000 41 H 8.260075 8.966802 10.291281 7.483984 5.519235 42 H 11.062658 12.280678 13.993545 11.680955 9.556389 43 H 9.653926 11.108272 13.081952 11.524663 9.214358 44 H 5.668440 6.783582 8.721681 7.924413 5.713848 45 H 4.925342 5.547809 7.228980 6.229231 4.156558 46 H 5.798777 6.883791 8.494283 6.528212 4.206199 47 H 5.401687 6.983482 8.923332 7.738845 5.365946 48 H 6.709784 8.117892 9.952748 8.186319 5.801683 41 42 43 44 45 41 H 0.000000 42 H 4.292304 0.000000 43 H 4.957525 2.521262 0.000000 44 H 4.648315 6.169140 4.632235 0.000000 45 H 4.528958 7.167342 6.079900 1.762978 0.000000 46 H 3.447870 6.535476 6.249316 4.694876 4.393233 47 H 4.779328 6.903265 6.117166 4.788644 4.929130 48 H 3.358008 5.194959 4.755645 4.417097 4.786206 46 47 48 46 H 0.000000 47 H 1.773392 0.000000 48 H 1.773587 1.768755 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): 0.2440491 0.0706204 0.0644817 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3130.0844791614 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.68D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-12668.chk" B after Tr= 0.165167 -0.050242 0.038363 Rot= 0.999989 0.001242 0.001591 -0.004138 Ang= 0.53 deg. B after Tr= 0.273206 -0.050814 0.041478 Rot= 0.999971 0.001175 0.002727 -0.006946 Ang= 0.87 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= 39487152. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 588. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 2530 455. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 588. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2736 401. Error on total polarization charges = 0.00862 SCF Done: E(RM06L) = -1795.28488098 A.U. after 12 cycles NFock= 12 Conv=0.45D-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 0.000530792 -0.001427619 -0.002444657 2 9 -0.000459660 0.000923629 -0.000663402 3 9 -0.001109798 0.000316557 0.000443062 4 8 -0.000388198 0.002991669 -0.000038509 5 7 0.002036616 -0.004755833 -0.000816333 6 7 0.000491552 0.000540017 0.000366426 7 7 -0.001560720 -0.000109851 -0.001678867 8 7 -0.002242806 -0.002415519 0.000120454 9 7 0.000149338 0.001774003 -0.001102197 10 6 -0.001978539 0.000238094 0.001451676 11 6 0.001660446 0.001495660 0.000977147 12 6 0.001074572 -0.000333240 -0.000235890 13 6 -0.001214421 0.000117655 0.000429867 14 6 0.003181005 0.002016023 0.001122935 15 6 -0.000021899 -0.000313167 0.000102159 16 6 -0.003173411 0.002503557 0.000284826 17 6 0.001259884 0.001037572 0.000192483 18 6 0.001098034 -0.001114447 0.000852387 19 6 -0.000001618 -0.003652870 0.002686111 20 6 0.000811534 -0.000454179 0.000219036 21 6 0.001111275 -0.000383157 -0.001910296 22 6 0.001568062 -0.000177194 -0.001351210 23 6 0.000466169 0.001182322 -0.000388014 24 6 -0.001492156 0.000399241 0.001537112 25 6 -0.001867153 0.000673617 0.000265494 26 6 -0.000462007 -0.000587465 -0.000734199 27 6 0.000385959 0.000176431 0.000680826 28 6 0.000509234 0.000248527 0.000078187 29 6 0.000755192 -0.000331892 -0.000415494 30 6 0.000044218 -0.000479405 0.000320708 31 6 -0.000869917 -0.001707352 -0.001036685 32 1 -0.000006922 0.000118491 0.000142912 33 1 -0.000189017 0.000756395 0.000284047 34 1 0.000168504 -0.001220864 0.000299616 35 1 -0.000834784 0.001213528 -0.000799455 36 1 0.000268327 0.000413153 -0.000071530 37 1 -0.000480758 0.000365931 -0.000113317 38 1 0.000657278 -0.000192618 0.000134213 39 1 -0.000049210 0.000022156 0.000581269 40 1 -0.000292353 0.000147468 0.000025338 41 1 -0.000179927 0.000224598 -0.000048621 42 1 0.000084210 -0.000005435 0.000102072 43 1 -0.000281462 0.000134053 -0.000003730 44 1 -0.000382051 0.000435101 -0.000420083 45 1 0.001375896 -0.000386466 0.000198458 46 1 0.000124474 0.000243883 -0.000107295 47 1 -0.000399456 -0.000598089 0.000102758 48 1 0.000125669 -0.000062669 0.000378204 ------------------------------------------------------------------- Cartesian Forces: Max 0.004755833 RMS 0.001122836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003437837 RMS 0.000921098 Search for a local minimum. Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 20 21 19 DE= 1.03D-03 DEPred=-1.05D-04 R=-9.83D+00 Trust test=-9.83D+00 RLast= 5.37D-01 DXMaxT set to 1.26D-01 ITU= -1 -1 1 1 1 -1 1 1 -1 1 1 1 1 1 1 0 1 1 -1 1 ITU= 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.98243. Iteration 1 RMS(Cart)= 0.12976544 RMS(Int)= 0.00373598 Iteration 2 RMS(Cart)= 0.00731324 RMS(Int)= 0.00001035 Iteration 3 RMS(Cart)= 0.00003981 RMS(Int)= 0.00000356 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000356 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30657 -0.00214 -0.01188 0.00000 -0.01188 3.29469 R2 3.23212 0.00156 0.00392 0.00000 0.00392 3.23605 R3 2.57136 0.00024 0.00057 0.00000 0.00057 2.57193 R4 2.54835 -0.00119 -0.00238 0.00000 -0.00238 2.54598 R5 2.66567 -0.00119 -0.00224 0.00000 -0.00224 2.66343 R6 1.83751 0.00073 0.00195 0.00000 0.00195 1.83946 R7 2.57171 -0.00071 -0.00430 0.00000 -0.00431 2.56740 R8 2.55002 0.00119 0.00059 0.00000 0.00058 2.55060 R9 2.73572 -0.00090 -0.00371 0.00000 -0.00371 2.73201 R10 2.50673 -0.00036 0.00012 0.00000 0.00012 2.50685 R11 2.56849 0.00028 0.00089 0.00000 0.00090 2.56940 R12 2.50243 -0.00223 -0.00266 0.00000 -0.00266 2.49977 R13 2.46719 0.00087 0.00309 0.00000 0.00309 2.47028 R14 2.60742 -0.00036 -0.00156 0.00000 -0.00156 2.60586 R15 2.21070 -0.00139 -0.00098 0.00000 -0.00098 2.20972 R16 2.04348 0.00001 -0.00008 0.00000 -0.00008 2.04339 R17 2.04288 0.00036 0.00115 0.00000 0.00115 2.04403 R18 2.94280 -0.00136 -0.00970 0.00000 -0.00970 2.93310 R19 2.06019 0.00056 0.00249 0.00000 0.00249 2.06269 R20 2.06234 0.00047 0.00223 0.00000 0.00223 2.06456 R21 2.96153 -0.00099 -0.00142 0.00000 -0.00142 2.96011 R22 2.86974 0.00068 0.00112 0.00000 0.00112 2.87086 R23 2.88554 0.00027 0.00045 0.00000 0.00045 2.88599 R24 2.83763 0.00011 -0.00310 0.00000 -0.00310 2.83453 R25 2.06578 0.00154 0.00226 0.00000 0.00226 2.06803 R26 2.06457 -0.00008 -0.00031 0.00000 -0.00031 2.06425 R27 2.06280 0.00066 0.00102 0.00000 0.00102 2.06382 R28 2.06654 -0.00037 -0.00099 0.00000 -0.00099 2.06555 R29 2.59854 -0.00026 0.00055 0.00000 0.00055 2.59909 R30 2.04233 -0.00029 -0.00058 0.00000 -0.00058 2.04175 R31 2.76438 0.00086 0.00189 0.00000 0.00189 2.76626 R32 2.68686 0.00188 0.00321 0.00000 0.00321 2.69007 R33 2.65632 -0.00142 -0.00241 0.00000 -0.00241 2.65391 R34 2.65637 -0.00207 -0.00328 0.00000 -0.00328 2.65309 R35 2.61298 0.00113 0.00135 0.00000 0.00135 2.61433 R36 2.05005 0.00050 0.00093 0.00000 0.00093 2.05098 R37 2.65783 -0.00204 -0.00320 0.00000 -0.00320 2.65463 R38 2.04961 -0.00002 0.00003 0.00000 0.00003 2.04963 R39 2.65421 -0.00126 -0.00226 0.00000 -0.00226 2.65195 R40 2.61506 0.00131 0.00185 0.00000 0.00185 2.61691 R41 2.05034 -0.00024 -0.00036 0.00000 -0.00036 2.04997 R42 2.04961 -0.00008 -0.00014 0.00000 -0.00014 2.04947 R43 2.63806 -0.00044 -0.00031 0.00000 -0.00031 2.63775 R44 2.63619 0.00099 -0.00035 0.00000 -0.00035 2.63584 R45 2.62127 -0.00043 -0.00077 0.00000 -0.00077 2.62050 R46 2.04695 -0.00028 -0.00098 0.00000 -0.00098 2.04597 R47 2.62182 -0.00093 -0.00075 0.00000 -0.00075 2.62107 R48 2.62787 0.00009 -0.00004 0.00000 -0.00004 2.62783 R49 2.04828 -0.00009 -0.00015 0.00000 -0.00015 2.04813 R50 2.61738 -0.00010 0.00019 0.00000 0.00019 2.61758 R51 2.04763 0.00028 0.00061 0.00000 0.00061 2.04825 A1 1.55980 -0.00013 -0.00010 0.00000 -0.00010 1.55970 A2 1.84560 0.00134 0.01146 0.00000 0.01146 1.85706 A3 1.91302 -0.00006 0.00257 0.00000 0.00259 1.91561 A4 2.09993 0.00198 0.01982 0.00000 0.01985 2.11978 A5 2.24930 -0.00172 -0.00761 0.00000 -0.00757 2.24173 A6 1.77753 -0.00094 -0.00280 0.00000 -0.00281 1.77473 A7 1.78126 -0.00085 -0.00229 0.00000 -0.00229 1.77896 A8 1.95027 0.00174 0.00322 0.00000 0.00323 1.95350 A9 2.02052 0.00121 0.00267 0.00000 0.00267 2.02319 A10 2.11521 -0.00058 -0.00171 0.00000 -0.00171 2.11350 A11 2.14735 -0.00062 -0.00089 0.00000 -0.00089 2.14645 A12 1.93192 0.00066 0.00029 0.00000 0.00029 1.93220 A13 2.13493 0.00003 -0.00037 0.00000 -0.00036 2.13456 A14 2.21617 -0.00069 0.00005 0.00000 0.00006 2.21623 A15 1.96401 0.00289 0.00593 0.00000 0.00593 1.96994 A16 1.88262 -0.00094 -0.00548 0.00000 -0.00548 1.87714 A17 1.89052 -0.00131 -0.00365 0.00000 -0.00365 1.88687 A18 1.93034 -0.00055 0.00234 0.00000 0.00234 1.93267 A19 1.91211 -0.00105 -0.00665 0.00000 -0.00665 1.90546 A20 1.88195 0.00089 0.00761 0.00000 0.00761 1.88956 A21 1.93342 -0.00217 -0.01455 0.00000 -0.01455 1.91887 A22 1.91667 0.00225 0.00724 0.00000 0.00724 1.92391 A23 1.86505 -0.00084 0.00066 0.00000 0.00066 1.86571 A24 1.90123 -0.00035 0.00101 0.00000 0.00101 1.90225 A25 1.91625 0.00344 0.01168 0.00000 0.01168 1.92794 A26 1.93127 -0.00235 -0.00614 0.00000 -0.00614 1.92513 A27 1.94135 -0.00019 -0.00285 0.00000 -0.00285 1.93849 A28 1.92206 0.00233 -0.00265 0.00000 -0.00265 1.91942 A29 1.88317 -0.00100 -0.00229 0.00000 -0.00229 1.88088 A30 1.93188 -0.00189 -0.00301 0.00000 -0.00301 1.92887 A31 1.90180 0.00070 0.00376 0.00000 0.00376 1.90556 A32 1.88182 0.00005 0.00745 0.00000 0.00745 1.88927 A33 1.92817 -0.00025 -0.00140 0.00000 -0.00140 1.92676 A34 1.92991 0.00039 0.00196 0.00000 0.00196 1.93186 A35 1.93047 -0.00012 -0.00008 0.00000 -0.00008 1.93039 A36 1.89498 -0.00004 -0.00101 0.00000 -0.00101 1.89397 A37 1.89277 -0.00001 -0.00180 0.00000 -0.00180 1.89096 A38 1.88640 0.00003 0.00232 0.00000 0.00232 1.88872 A39 1.98644 -0.00051 0.00093 0.00000 0.00094 1.98738 A40 2.12324 0.00082 0.01752 0.00000 0.01752 2.14075 A41 2.17350 -0.00031 -0.01850 0.00000 -0.01850 2.15500 A42 1.92989 0.00089 0.00198 0.00000 0.00198 1.93187 A43 2.10675 -0.00041 -0.00430 0.00000 -0.00430 2.10245 A44 2.24643 -0.00049 0.00225 0.00000 0.00225 2.24868 A45 1.99791 -0.00195 -0.00561 0.00000 -0.00561 1.99230 A46 2.08665 0.00117 0.00126 0.00000 0.00126 2.08791 A47 2.19843 0.00079 0.00453 0.00000 0.00453 2.20296 A48 2.11313 0.00039 0.00265 0.00000 0.00265 2.11578 A49 2.09521 0.00076 0.00103 0.00000 0.00103 2.09624 A50 2.07482 -0.00115 -0.00365 0.00000 -0.00365 2.07117 A51 2.10878 0.00074 0.00224 0.00000 0.00224 2.11103 A52 2.09825 -0.00071 -0.00144 0.00000 -0.00144 2.09681 A53 2.07611 -0.00003 -0.00081 0.00000 -0.00081 2.07530 A54 2.08922 0.00077 0.00259 0.00000 0.00259 2.09180 A55 2.09855 0.00031 0.00176 0.00000 0.00176 2.10032 A56 2.09540 -0.00109 -0.00435 0.00000 -0.00435 2.09105 A57 2.09295 0.00049 0.00268 0.00000 0.00268 2.09563 A58 2.09458 0.00127 0.00308 0.00000 0.00308 2.09766 A59 2.09566 -0.00176 -0.00576 0.00000 -0.00576 2.08989 A60 2.08786 0.00124 0.00416 0.00000 0.00416 2.09201 A61 2.09533 -0.00115 -0.00466 0.00000 -0.00466 2.09067 A62 2.09999 -0.00009 0.00051 0.00000 0.00051 2.10050 A63 2.11003 0.00017 0.00044 0.00000 0.00044 2.11046 A64 2.08185 -0.00041 -0.00218 0.00000 -0.00218 2.07967 A65 2.09126 0.00024 0.00177 0.00000 0.00177 2.09303 A66 2.11166 -0.00298 -0.00470 0.00000 -0.00470 2.10696 A67 2.12912 0.00341 0.00519 0.00000 0.00519 2.13431 A68 2.04208 -0.00042 -0.00033 0.00000 -0.00033 2.04175 A69 2.09181 0.00039 0.00071 0.00000 0.00071 2.09253 A70 2.08968 -0.00022 0.00002 0.00000 0.00002 2.08970 A71 2.10166 -0.00016 -0.00070 0.00000 -0.00070 2.10096 A72 2.06883 0.00013 0.00085 0.00000 0.00085 2.06968 A73 2.07637 -0.00046 -0.00115 0.00000 -0.00115 2.07522 A74 2.13797 0.00033 0.00032 0.00000 0.00032 2.13829 A75 2.06383 -0.00029 -0.00115 0.00000 -0.00115 2.06268 A76 2.09993 0.00008 0.00008 0.00000 0.00008 2.10001 A77 2.11943 0.00021 0.00106 0.00000 0.00106 2.12048 A78 2.07805 0.00034 0.00129 0.00000 0.00129 2.07934 A79 2.11973 -0.00006 0.00073 0.00000 0.00073 2.12046 A80 2.08541 -0.00029 -0.00204 0.00000 -0.00204 2.08337 A81 2.07372 0.00171 0.00273 0.00000 0.00273 2.07645 A82 2.05679 -0.00136 -0.00209 0.00000 -0.00209 2.05470 A83 2.15263 -0.00035 -0.00086 0.00000 -0.00086 2.15177 A84 3.12306 0.00164 0.02014 0.00000 0.02014 3.14321 A85 3.17912 -0.00249 -0.03819 0.00000 -0.03819 3.14093 D1 -0.02622 0.00133 0.02534 0.00000 0.02534 -0.00088 D2 3.11742 0.00061 0.03380 0.00000 0.03380 -3.13196 D3 0.02501 -0.00106 -0.02001 0.00000 -0.02001 0.00500 D4 -3.10138 -0.00060 -0.01617 0.00000 -0.01616 -3.11754 D5 1.10903 -0.00050 0.10695 0.00000 0.10695 1.21598 D6 -0.99183 -0.00013 0.11033 0.00000 0.11033 -0.88150 D7 -3.08734 0.00192 0.11326 0.00000 0.11326 -2.97408 D8 0.02221 -0.00009 -0.01167 0.00000 -0.01167 0.01054 D9 2.96411 0.00061 0.07928 0.00000 0.07926 3.04337 D10 -0.03286 0.00054 0.01950 0.00000 0.01950 -0.01336 D11 3.12755 0.00074 0.02055 0.00000 0.02056 -3.13507 D12 -2.95268 -0.00081 -0.08376 0.00000 -0.08377 -3.03645 D13 0.20773 -0.00061 -0.08271 0.00000 -0.08272 0.12502 D14 -1.30135 -0.00017 -0.03726 0.00000 -0.03726 -1.33861 D15 2.84780 -0.00068 -0.04020 0.00000 -0.04020 2.80760 D16 0.81520 -0.00054 -0.04435 0.00000 -0.04435 0.77086 D17 1.59785 0.00102 0.07434 0.00000 0.07433 1.67218 D18 -0.53619 0.00051 0.07140 0.00000 0.07140 -0.46480 D19 -2.56879 0.00065 0.06725 0.00000 0.06725 -2.50154 D20 -0.00535 -0.00044 0.00052 0.00000 0.00052 -0.00483 D21 3.12099 0.00000 0.00621 0.00000 0.00621 3.12720 D22 -0.01338 0.00075 0.01063 0.00000 0.01063 -0.00275 D23 -3.13941 0.00030 0.00483 0.00000 0.00483 -3.13458 D24 0.02712 -0.00076 -0.01762 0.00000 -0.01762 0.00950 D25 -3.13438 -0.00096 -0.01874 0.00000 -0.01875 3.13006 D26 0.01946 -0.00114 -0.02300 0.00000 -0.02300 -0.00354 D27 -3.12424 -0.00039 -0.03149 0.00000 -0.03149 3.12745 D28 0.00046 0.00029 0.00713 0.00000 0.00713 0.00759 D29 3.12198 0.00055 0.02090 0.00000 0.02090 -3.14030 D30 1.20981 -0.00067 0.01551 0.00000 0.01551 1.22531 D31 -2.96335 0.00053 0.01604 0.00000 0.01604 -2.94731 D32 -0.84600 -0.00045 0.01641 0.00000 0.01641 -0.82958 D33 -2.96652 -0.00029 0.01421 0.00000 0.01421 -2.95231 D34 -0.85649 0.00091 0.01474 0.00000 0.01474 -0.84175 D35 1.26087 -0.00006 0.01511 0.00000 0.01511 1.27598 D36 -0.89438 -0.00019 0.02084 0.00000 0.02084 -0.87353 D37 1.21566 0.00102 0.02138 0.00000 0.02138 1.23703 D38 -2.95018 0.00004 0.02175 0.00000 0.02175 -2.92843 D39 -0.99566 0.00020 0.00918 0.00000 0.00918 -0.98649 D40 1.15275 -0.00070 0.00155 0.00000 0.00155 1.15430 D41 -3.08068 0.00008 0.00770 0.00000 0.00770 -3.07298 D42 -3.11593 0.00169 0.02197 0.00000 0.02197 -3.09396 D43 -0.96751 0.00080 0.01434 0.00000 0.01434 -0.95317 D44 1.08225 0.00157 0.02049 0.00000 0.02049 1.10273 D45 1.05909 -0.00087 0.01070 0.00000 0.01070 1.06979 D46 -3.07568 -0.00177 0.00307 0.00000 0.00307 -3.07261 D47 -1.02592 -0.00099 0.00922 0.00000 0.00922 -1.01670 D48 0.05321 -0.00013 -0.03299 0.00000 -0.03299 0.02022 D49 -3.06026 -0.00051 -0.04138 0.00000 -0.04137 -3.10163 D50 2.15107 -0.00131 -0.04356 0.00000 -0.04356 2.10751 D51 -0.96240 -0.00169 -0.05194 0.00000 -0.05194 -1.01434 D52 -2.03290 -0.00102 -0.03867 0.00000 -0.03867 -2.07158 D53 1.13682 -0.00140 -0.04706 0.00000 -0.04706 1.08976 D54 1.05114 0.00063 -0.02048 0.00000 -0.02048 1.03066 D55 -3.13378 0.00068 -0.02139 0.00000 -0.02139 3.12802 D56 -1.04474 0.00089 -0.01726 0.00000 -0.01726 -1.06200 D57 -1.09164 -0.00089 -0.01302 0.00000 -0.01302 -1.10466 D58 1.00663 -0.00085 -0.01392 0.00000 -0.01392 0.99270 D59 3.09567 -0.00064 -0.00980 0.00000 -0.00980 3.08587 D60 3.12501 -0.00027 -0.02266 0.00000 -0.02266 3.10235 D61 -1.05991 -0.00023 -0.02356 0.00000 -0.02356 -1.08347 D62 1.02914 -0.00001 -0.01944 0.00000 -0.01944 1.00970 D63 2.40112 0.00010 -0.16191 0.00000 -0.16191 2.23920 D64 -0.73821 -0.00071 -0.15266 0.00000 -0.15266 -0.89087 D65 -1.72812 0.00018 -0.16941 0.00000 -0.16941 -1.89753 D66 1.41574 -0.00062 -0.16016 0.00000 -0.16016 1.25558 D67 0.35052 -0.00002 -0.16202 0.00000 -0.16202 0.18851 D68 -2.78880 -0.00082 -0.15277 0.00000 -0.15277 -2.94157 D69 -0.02016 0.00070 0.01201 0.00000 0.01201 -0.00815 D70 -3.14018 0.00042 -0.00277 0.00000 -0.00277 3.14023 D71 3.10468 0.00020 0.00768 0.00000 0.00768 3.11237 D72 -0.01534 -0.00008 -0.00710 0.00000 -0.00710 -0.02244 D73 2.95359 -0.00007 0.04908 0.00000 0.04908 3.00267 D74 -0.19540 0.00003 0.05751 0.00000 0.05751 -0.13789 D75 -0.21057 0.00019 0.06453 0.00000 0.06453 -0.14605 D76 2.92363 0.00029 0.07295 0.00000 0.07295 2.99658 D77 3.12871 0.00009 0.00986 0.00000 0.00986 3.13858 D78 -0.02335 -0.00000 0.00918 0.00000 0.00918 -0.01417 D79 -0.00557 -0.00002 0.00154 0.00000 0.00154 -0.00403 D80 3.12555 -0.00011 0.00085 0.00000 0.00085 3.12641 D81 -3.13030 -0.00009 -0.01003 0.00000 -0.01003 -3.14033 D82 0.00142 -0.00004 -0.00585 0.00000 -0.00585 -0.00443 D83 0.00406 0.00001 -0.00179 0.00000 -0.00179 0.00227 D84 3.13578 0.00007 0.00239 0.00000 0.00239 3.13817 D85 0.00395 -0.00003 -0.00086 0.00000 -0.00086 0.00309 D86 3.13971 -0.00003 -0.00058 0.00000 -0.00058 3.13913 D87 -3.12731 0.00006 -0.00018 0.00000 -0.00018 -3.12749 D88 0.00845 0.00006 0.00010 0.00000 0.00010 0.00855 D89 3.13875 0.00011 0.00099 0.00000 0.00099 3.13974 D90 -0.00076 0.00010 0.00043 0.00000 0.00043 -0.00033 D91 0.00298 0.00010 0.00068 0.00000 0.00068 0.00367 D92 -3.13653 0.00009 0.00012 0.00000 0.00012 -3.13641 D93 -3.14024 -0.00011 -0.00124 0.00000 -0.00124 -3.14148 D94 0.00550 -0.00010 -0.00349 0.00000 -0.00349 0.00201 D95 -0.00073 -0.00010 -0.00067 0.00000 -0.00067 -0.00140 D96 -3.13818 -0.00009 -0.00293 0.00000 -0.00293 -3.14110 D97 -0.00096 0.00005 0.00137 0.00000 0.00137 0.00041 D98 -3.13263 -0.00001 -0.00282 0.00000 -0.00282 -3.13545 D99 3.13647 0.00004 0.00363 0.00000 0.00363 3.14010 D100 0.00480 -0.00002 -0.00056 0.00000 -0.00056 0.00424 D101 -3.11488 -0.00019 -0.01288 0.00000 -0.01288 -3.12776 D102 0.01718 -0.00025 -0.00634 0.00000 -0.00634 0.01084 D103 -0.00006 0.00023 -0.00484 0.00000 -0.00484 -0.00490 D104 3.13199 0.00018 0.00171 0.00000 0.00171 3.13370 D105 -0.01893 0.00028 0.02990 0.00000 0.02990 0.01098 D106 3.11122 0.00018 0.01580 0.00000 0.01580 3.12702 D107 -3.13346 -0.00005 0.02189 0.00000 0.02189 -3.11157 D108 -0.00331 -0.00015 0.00779 0.00000 0.00779 0.00448 D109 3.13696 0.00006 0.00514 0.00000 0.00514 -3.14109 D110 0.00212 -0.00015 -0.00135 0.00000 -0.00135 0.00077 D111 0.00497 0.00011 -0.00145 0.00000 -0.00145 0.00352 D112 -3.12987 -0.00010 -0.00794 0.00000 -0.00794 -3.13780 D113 -3.13569 -0.00024 -0.00159 0.00000 -0.00159 -3.13728 D114 0.00363 -0.00016 -0.00447 0.00000 -0.00447 -0.00084 D115 -0.00088 -0.00003 0.00492 0.00000 0.00492 0.00404 D116 3.13844 0.00005 0.00204 0.00000 0.00204 3.14048 D117 -0.00236 0.00011 -0.00211 0.00000 -0.00211 -0.00448 D118 3.13697 0.00007 -0.00508 0.00000 -0.00508 3.13189 D119 3.14152 0.00004 0.00081 0.00000 0.00081 -3.14086 D120 -0.00233 -0.00001 -0.00216 0.00000 -0.00216 -0.00449 D121 3.13483 -0.00010 -0.01824 0.00000 -0.01824 3.11659 D122 0.00458 -0.00002 -0.00433 0.00000 -0.00433 0.00025 D123 -0.00455 -0.00007 -0.01534 0.00000 -0.01534 -0.01989 D124 -3.13480 0.00002 -0.00143 0.00000 -0.00143 -3.13623 Item Value Threshold Converged? Maximum Force 0.003438 0.000002 NO RMS Force 0.000921 0.000001 NO Maximum Displacement 0.672609 0.000006 NO RMS Displacement 0.131626 0.000004 NO Predicted change in Energy=-1.244436D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.870252 8.155425 6.738506 2 9 0 -1.805332 10.929688 2.997977 3 9 0 2.395457 9.360013 -0.060107 4 8 0 1.189787 8.322965 4.465123 5 7 0 1.073581 11.290682 4.961270 6 7 0 2.364887 11.059710 5.314827 7 7 0 2.184877 12.996305 4.130544 8 7 0 -0.463738 7.287506 6.518661 9 7 0 3.537599 3.941326 12.087460 10 6 0 2.978822 12.113789 4.793497 11 6 0 0.992482 12.436798 4.253039 12 6 0 0.035050 10.318917 5.220555 13 6 0 0.059422 9.129482 4.223685 14 6 0 -1.251878 8.290716 4.398755 15 6 0 -1.246876 7.066958 3.485117 16 6 0 -1.407461 7.876171 5.831880 17 6 0 -2.138719 7.429185 8.105945 18 6 0 -0.855410 7.028817 7.815272 19 6 0 2.786811 4.467626 11.361742 20 6 0 0.075362 6.372926 8.735222 21 6 0 -0.222417 6.241656 10.101384 22 6 0 0.659809 5.617585 10.965176 23 6 0 1.874591 5.108636 10.476650 24 6 0 2.185266 5.236436 9.114102 25 6 0 1.293012 5.861350 8.259080 26 6 0 0.174827 9.635442 2.795878 27 6 0 1.250077 9.257366 1.990117 28 6 0 1.347056 9.742519 0.694669 29 6 0 0.407453 10.604705 0.149158 30 6 0 -0.665789 10.993968 0.943111 31 6 0 -0.759663 10.506766 2.236361 32 1 0 4.045363 12.251381 4.906665 33 1 0 0.053345 12.816991 3.874293 34 1 0 1.034594 7.880486 5.318137 35 1 0 -2.097200 8.933431 4.134252 36 1 0 -2.689323 7.321664 9.029330 37 1 0 -1.150574 6.640978 10.497622 38 1 0 0.420755 5.523689 12.018948 39 1 0 3.122945 4.843273 8.735988 40 1 0 1.529587 5.955564 7.204867 41 1 0 2.005660 8.588353 2.382180 42 1 0 0.518908 10.963100 -0.867604 43 1 0 -1.426160 11.672632 0.574246 44 1 0 -0.922606 10.840791 5.176137 45 1 0 0.171210 9.939069 6.235826 46 1 0 -0.386896 6.430600 3.705853 47 1 0 -2.157293 6.479486 3.622091 48 1 0 -1.190369 7.370089 2.436469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.777253 0.000000 3 F 8.683310 5.427927 0.000000 4 O 4.656207 4.232996 4.796542 0.000000 5 N 5.342492 3.503281 5.539772 3.011148 0.000000 6 N 6.153732 4.772360 5.637359 3.097197 1.358610 7 N 7.469265 4.634154 5.552344 4.789808 2.198690 8 N 2.567669 5.240284 7.466624 2.832550 4.562262 9 N 9.350428 12.649222 13.350283 9.100055 10.529340 10 C 7.325529 5.245390 5.610800 4.204619 2.082210 11 C 6.279205 3.416771 5.480710 4.124018 1.349722 12 C 3.927551 2.949558 5.863140 2.426504 1.445718 13 C 3.981972 2.867125 4.884781 1.409428 2.498667 14 C 2.848135 3.038529 5.859002 2.442780 3.837184 15 C 3.795345 3.933174 5.576137 2.911236 5.040178 16 C 1.743477 4.184886 7.167948 2.968728 4.309572 17 C 1.712441 6.201290 9.537886 5.013321 5.926129 18 C 2.547206 6.271002 8.833132 4.132935 5.479947 19 C 8.183920 11.523826 12.431703 8.060861 9.510798 20 C 3.980053 7.564196 9.574098 4.824763 6.278811 21 C 4.688549 8.656884 10.946841 6.172002 7.320726 22 C 6.063556 9.887953 11.771793 7.060499 8.270557 23 C 6.765367 10.166466 11.374040 6.851229 8.323385 24 C 6.302557 9.259858 10.060526 5.668390 7.425345 25 C 4.990761 7.935174 9.092025 4.523750 6.356205 26 C 5.196852 2.374225 3.628184 2.353533 2.869930 27 C 6.382678 3.626012 2.350713 2.646203 3.604619 28 C 7.538734 4.080704 1.347273 4.031896 4.547030 29 C 7.756406 3.621851 2.354827 4.944283 4.906191 30 C 6.819354 2.350567 3.612131 4.793954 4.388514 31 C 5.500245 1.361009 4.067382 3.679229 3.376454 32 H 8.243678 6.294489 5.979216 4.876651 3.123686 33 H 6.203332 2.790076 5.737220 4.672992 2.133546 34 H 4.164236 4.769272 5.741643 0.973399 3.429039 35 H 2.825781 2.315458 6.161054 3.359528 4.036637 36 H 2.444538 7.083537 10.612621 6.073062 6.816279 37 H 4.402476 8.664087 11.464429 6.685613 7.564245 38 H 6.755726 10.749800 12.826551 8.092443 9.137571 39 H 7.132931 9.708611 9.914710 5.838291 7.747094 40 H 4.941201 7.318573 8.069687 3.636791 5.805613 41 H 6.552825 4.514943 2.590786 2.252716 3.850073 42 H 8.787625 4.510646 2.596801 5.988186 5.864363 43 H 7.242531 2.563243 4.511692 5.762150 5.063652 44 H 3.666812 2.351911 6.373421 3.362617 2.057506 45 H 3.561540 3.920677 6.702339 2.604742 2.065338 46 H 4.282413 4.770203 5.523170 2.577492 5.227759 47 H 3.609587 4.507515 6.525608 3.913063 5.948071 48 H 4.684685 3.655710 4.801129 3.269335 5.183738 6 7 8 9 10 6 N 0.000000 7 N 2.277132 0.000000 8 N 4.866196 6.731170 0.000000 9 N 9.895212 12.129923 7.630147 0.000000 10 C 1.326568 1.359665 6.174173 10.968286 0.000000 11 C 2.215233 1.322823 5.811095 11.833377 2.083740 12 C 2.446590 3.602539 3.335165 10.004795 3.474153 13 C 3.198678 4.413452 2.988894 10.042592 4.213511 14 C 4.646236 5.833163 2.474186 10.048506 5.715814 15 C 5.686364 6.881182 3.140754 10.327686 6.711102 16 C 4.963152 6.481914 1.307213 8.892070 6.186689 17 C 6.422891 8.092597 2.311949 7.761328 7.688111 18 C 5.733292 7.644049 1.378959 6.861685 7.049071 19 C 8.955377 11.197809 6.478675 1.169334 10.081792 20 C 6.237545 8.338001 2.457688 5.397894 7.544851 21 C 7.267662 9.331199 3.740046 4.834639 8.538357 22 C 8.028105 10.172686 4.880829 3.514405 9.255707 23 C 7.893041 10.128409 5.087332 2.592858 9.087889 24 C 6.955378 9.222333 4.237975 3.513826 8.160597 25 C 6.069637 8.291431 2.854672 4.835407 7.344741 26 C 3.629050 4.137274 4.447435 11.404591 4.242060 27 C 3.942707 4.408508 5.227353 11.638272 4.359662 28 C 4.910888 4.805653 6.574568 12.971045 5.008590 29 C 5.542806 4.972969 7.234179 14.025744 5.518981 30 C 5.319889 4.721799 6.698167 13.842137 5.418733 31 C 4.421031 4.296051 5.365566 12.594270 4.806011 32 H 2.100160 2.149112 6.897142 10.994483 1.081318 33 H 3.241358 2.154356 6.151037 12.584656 3.146084 34 H 3.446325 5.376350 2.009448 8.222272 4.687870 35 H 5.081834 5.902808 3.326060 10.951055 6.026216 36 H 7.301751 8.941895 3.355273 7.717086 8.546029 37 H 7.664531 9.594535 4.089239 5.638677 8.918555 38 H 8.909120 11.008135 5.843504 3.496181 10.108426 39 H 7.136042 9.410740 4.873922 3.495399 8.271905 40 H 5.506567 7.710571 2.493651 5.650574 6.770430 41 H 3.851891 4.745412 4.990050 10.868954 4.380661 42 H 6.452861 5.647199 8.308579 15.041659 6.278800 43 H 6.100886 5.238221 7.449272 14.729769 6.115600 44 H 3.297692 3.923769 3.826064 10.736034 4.121660 45 H 2.629885 4.223003 2.741157 9.030345 3.833067 46 H 5.620478 7.064196 2.941442 9.583814 6.694002 47 H 6.655368 7.847414 3.451252 10.513635 7.713446 48 H 5.876912 6.776171 4.147179 11.280590 6.740951 11 12 13 14 15 11 C 0.000000 12 C 2.517574 0.000000 13 C 3.436539 1.552128 0.000000 14 C 4.716819 2.538728 1.566424 0.000000 15 C 5.868527 3.902604 2.550667 1.527201 0.000000 16 C 5.389970 2.901993 2.511737 1.499967 2.487550 17 C 7.051630 4.626154 4.774388 3.907939 4.720026 18 C 6.734275 4.283717 4.260189 3.663627 4.347982 19 C 10.828710 8.917622 8.951168 8.911241 9.223252 20 C 7.596157 5.284445 5.287043 4.923864 5.458352 21 C 8.605747 6.364970 6.554870 6.146415 6.745786 22 C 9.574190 7.449398 7.625063 7.342892 7.854134 23 C 9.654709 7.626106 7.652557 7.539314 7.903172 24 C 8.769143 6.753870 6.602364 6.586128 6.842214 25 C 7.705530 5.539405 5.337307 5.223064 5.540329 26 C 3.261820 2.523040 1.519192 2.532388 3.015526 27 C 3.911005 3.610943 2.534332 3.604958 3.642484 28 C 4.477371 4.747340 3.806280 4.752098 4.655503 29 C 4.532181 5.093076 4.347318 5.115369 5.136251 30 C 3.973317 4.386729 3.842448 4.426347 4.713901 31 C 3.295759 3.093908 2.552894 3.135140 3.691754 32 H 3.127569 4.462685 5.108859 6.633672 7.543662 33 H 1.081654 2.837803 3.704030 4.739814 5.908038 34 H 4.679336 2.637150 1.925819 2.498300 3.037581 35 H 4.672668 2.765160 2.167360 1.094356 2.151313 36 H 7.907796 5.559901 5.823919 4.944445 5.734442 37 H 8.785160 6.540671 6.857042 6.318867 7.026091 38 H 10.412842 8.328333 8.596420 8.277770 8.831135 39 H 9.071787 7.202503 6.936688 7.059429 7.184133 40 H 7.141999 5.020955 4.595931 4.589526 4.772891 41 H 4.397405 3.864522 2.733460 3.842748 3.756342 42 H 5.349490 6.141235 5.430884 6.165376 6.102794 43 H 4.468478 5.055281 4.689666 5.108288 5.451380 44 H 2.658366 1.091526 2.190918 2.686191 4.148073 45 H 3.293110 1.092520 2.171783 2.849048 4.222131 46 H 6.186801 4.194207 2.784118 2.165257 1.092357 47 H 6.768216 4.701349 3.506882 2.168764 1.092129 48 H 5.808296 4.236552 2.802067 2.168387 1.093043 16 17 18 19 20 16 C 0.000000 17 C 2.430208 0.000000 18 C 2.226345 1.375379 0.000000 19 C 7.732365 6.605444 5.692357 0.000000 20 C 3.589973 2.532554 1.463844 4.228561 0.000000 21 C 4.722778 3.010684 2.499322 3.713642 1.404387 22 C 5.977085 4.391908 3.769531 2.450267 2.425863 23 C 6.324952 5.206905 4.268834 1.423525 2.805036 24 C 5.536142 4.951907 3.761025 2.450471 2.426284 25 C 4.152512 3.776021 2.485088 3.714891 1.403955 26 C 3.849152 6.198135 5.748930 10.339381 6.777146 27 C 4.871278 7.227001 6.582700 10.636283 7.429427 28 C 6.120584 8.510532 7.932088 11.986819 8.810326 29 C 6.559888 8.937415 8.552842 13.001812 9.578034 30 C 5.845579 8.135318 7.936308 12.769552 9.089573 31 C 4.501936 6.769440 6.574918 11.503099 7.747329 32 H 7.052076 8.469465 7.729990 10.190133 8.060706 33 H 5.511606 7.193085 7.061169 11.543207 8.071870 34 H 2.495512 4.247995 3.245480 7.158424 3.856077 35 H 2.115533 4.247214 4.326604 9.799673 5.696064 36 H 3.489174 1.080447 2.218768 6.601040 2.937702 37 H 4.833306 2.705147 2.726269 4.579647 2.163522 38 H 6.867049 5.049101 4.643802 2.673090 3.409304 39 H 6.177127 5.896525 4.631591 2.673702 3.409927 40 H 3.768299 4.054624 2.685644 4.590662 2.151964 41 H 4.904796 7.161078 6.335327 9.910757 6.999665 42 H 7.623851 10.003806 9.631182 14.031802 10.652732 43 H 6.485074 8.674162 8.621092 13.639329 9.845963 44 H 3.074745 4.658515 4.636884 9.624901 5.798693 45 H 2.628864 3.890069 3.466723 7.940597 4.355863 46 H 2.766083 4.840131 4.179079 8.516943 5.050898 47 H 2.719585 4.583364 4.424865 9.401805 5.580342 48 H 3.439776 5.748549 5.400017 10.193269 6.501592 21 22 23 24 25 21 C 0.000000 22 C 1.383446 0.000000 23 C 2.412883 1.404772 0.000000 24 C 2.789647 2.428738 1.403349 0.000000 25 C 2.415624 2.789860 2.412971 1.384810 0.000000 26 C 8.065110 9.116787 9.076091 7.956951 6.733549 27 C 8.778120 9.702994 9.466954 8.233688 7.129843 28 C 10.159014 11.089215 10.836897 9.586148 8.502159 29 C 10.884839 11.913072 11.790520 10.599488 9.436867 30 C 10.327392 11.450087 11.488214 10.394364 9.148994 31 C 8.963168 10.105009 10.197131 9.151629 7.878230 32 H 9.017529 9.600770 9.314279 8.388799 7.723122 33 H 9.060228 10.123234 10.311489 9.458621 8.315291 34 H 5.210114 6.095099 5.915996 4.767012 3.576707 35 H 6.809341 8.078209 8.404178 7.536989 6.159986 36 H 2.898507 4.227064 5.274614 5.302545 4.311008 37 H 1.085329 2.131532 3.391186 3.874881 3.404409 38 H 2.146206 1.084619 2.159766 3.410886 3.874461 39 H 3.874433 3.411140 2.158405 1.084799 2.147692 40 H 3.397231 3.874360 3.397188 2.142951 1.084532 41 H 8.370031 9.181753 8.811700 7.522392 6.517850 42 H 11.964961 12.984955 12.837630 11.627807 10.484439 43 H 11.032264 12.205994 12.330394 11.286991 10.011073 44 H 6.774981 7.956060 8.293212 7.521651 6.261655 45 H 5.363613 6.425007 6.649751 5.869894 4.688261 46 H 6.400435 7.379320 7.259863 6.106653 4.886514 47 H 6.766206 7.912006 8.069715 7.110920 5.812776 48 H 7.807766 8.901307 8.896778 7.780628 6.507401 26 27 28 29 30 26 C 0.000000 27 C 1.395835 0.000000 28 C 2.408457 1.386710 0.000000 29 C 2.828200 2.431968 1.387011 0.000000 30 C 2.446421 2.789723 2.383148 1.390589 0.000000 31 C 1.394825 2.379221 2.720138 2.393359 1.385162 32 H 5.126364 5.028320 5.596084 6.211264 6.283773 33 H 3.361546 4.201573 4.608261 4.346980 3.525960 34 H 3.190746 3.608039 4.994122 5.876480 5.632578 35 H 2.728767 3.988297 4.934395 4.994739 4.059327 36 H 7.239671 8.295561 9.571806 9.961216 9.108647 37 H 8.369012 9.218799 10.580907 11.190589 10.510577 38 H 10.101089 10.733385 12.120060 12.911576 12.400754 39 H 8.181760 8.276390 9.582234 10.691195 10.626123 40 H 5.900513 6.178481 7.533725 8.523891 8.331554 41 H 2.149301 1.082681 2.147918 3.406806 3.872280 42 H 3.911799 3.407449 2.148568 1.083824 2.164059 43 H 3.413056 3.873041 3.380911 2.164094 1.083886 44 H 2.884936 4.168754 5.142093 5.205315 4.243575 45 H 3.453323 4.433363 5.667950 6.127512 5.461338 46 H 3.378550 3.689720 4.800273 5.541139 5.341803 47 H 4.010171 4.689363 5.612277 5.971317 5.457295 48 H 2.669225 3.117182 3.885977 4.271718 3.954467 31 32 33 34 35 31 C 0.000000 32 H 5.767364 0.000000 33 H 2.946345 4.161960 0.000000 34 H 4.428776 5.323416 5.236088 0.000000 35 H 2.804706 7.023994 4.446848 3.509759 0.000000 36 H 7.746799 9.308838 8.018432 5.287040 5.187503 37 H 9.129379 9.472760 9.135701 5.756596 6.829635 38 H 11.041896 10.439549 10.939042 7.129667 8.951808 39 H 9.454891 8.390151 9.830499 5.026687 8.071882 40 H 7.116190 7.158782 7.768603 2.740454 5.608026 41 H 3.368766 4.893995 4.890738 3.172363 4.474628 42 H 3.387858 6.887506 5.112656 6.930500 5.998512 43 H 2.136840 7.003025 3.793258 6.552876 4.541714 44 H 2.963175 5.171373 2.559813 3.551647 2.470468 45 H 4.145422 4.703457 3.724669 2.413576 3.251708 46 H 4.348965 7.414065 6.403763 2.592733 3.061508 47 H 4.482477 8.569588 6.716733 3.876534 2.507542 48 H 3.172427 7.572435 5.769134 3.676272 2.479687 36 37 38 39 40 36 H 0.000000 37 H 2.233151 0.000000 38 H 4.673662 2.455981 0.000000 39 H 6.325420 4.959644 4.306114 0.000000 40 H 4.795217 4.300616 4.958972 2.473927 0.000000 41 H 8.236017 8.922695 10.235789 7.459546 5.515118 42 H 11.022800 12.273397 13.987854 11.681707 9.553098 43 H 9.592443 11.129550 13.122568 11.573614 9.240478 44 H 5.509323 6.782964 8.769279 8.062831 5.830475 45 H 4.778821 5.548642 7.280272 6.397710 4.318859 46 H 5.868098 6.837806 8.401329 6.335681 4.017669 47 H 5.498232 6.950718 8.835558 7.530608 5.167578 48 H 6.761288 8.094156 9.890844 8.041978 5.668920 41 42 43 44 45 41 H 0.000000 42 H 4.290799 0.000000 43 H 4.955683 2.523025 0.000000 44 H 4.631891 6.214477 4.703502 0.000000 45 H 4.476631 7.185280 6.132725 1.769880 0.000000 46 H 3.483150 6.502349 6.194024 4.679584 4.361376 47 H 4.828549 6.886379 6.065698 4.791710 4.921611 48 H 3.420777 5.171872 4.694183 4.429813 4.784210 46 47 48 46 H 0.000000 47 H 1.773052 0.000000 48 H 1.771875 1.770258 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): 0.2423224 0.0696190 0.0647452 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 3125.4031024070 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-12668.chk" B after Tr= 0.018308 0.003581 -0.007231 Rot= 1.000000 -0.000219 0.000161 -0.000466 Ang= -0.06 deg. B after Tr= -0.146623 0.055142 -0.044964 Rot= 0.999991 -0.001460 -0.001431 0.003672 Ang= -0.48 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= 39639675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 228. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 2899 2729. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 228. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2342 103. Error on total polarization charges = 0.00862 SCF Done: E(RM06L) = -1795.28590841 A.U. after 6 cycles NFock= 6 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 0.000117677 -0.000122027 -0.000268476 2 9 -0.000080175 0.000212690 -0.000031488 3 9 -0.000074638 0.000030574 -0.000010506 4 8 0.000136107 0.000517770 -0.000368656 5 7 0.000069023 -0.000433593 0.000218385 6 7 0.000081739 0.000047641 0.000086192 7 7 -0.000061811 -0.000177772 -0.000011367 8 7 -0.000373043 0.000102077 0.000128721 9 7 -0.000370375 0.000180951 -0.000220449 10 6 -0.000337855 0.000192133 -0.000189910 11 6 0.000227221 -0.000066412 0.000209547 12 6 0.000286441 -0.000154327 -0.000331213 13 6 -0.000569728 -0.000140311 0.000048288 14 6 0.000857973 0.000453172 0.000236916 15 6 -0.000199624 -0.000130455 0.000105437 16 6 -0.000322661 -0.000045616 -0.000002675 17 6 0.000065391 -0.000080083 -0.000062537 18 6 0.000181109 -0.000179054 0.000183174 19 6 0.000716423 -0.000352444 0.000392056 20 6 0.000179559 -0.000049642 -0.000007873 21 6 0.000207491 -0.000098878 -0.000324778 22 6 0.000190879 -0.000003873 -0.000455649 23 6 -0.000211775 0.000046259 0.000060625 24 6 -0.000339544 0.000094536 0.000258480 25 6 -0.000353316 0.000172468 0.000119901 26 6 0.000118507 -0.000276839 -0.000162471 27 6 0.000109320 -0.000086498 0.000172056 28 6 -0.000231912 0.000147714 0.000076014 29 6 0.000385703 -0.000136261 -0.000193597 30 6 -0.000029083 -0.000079760 0.000233407 31 6 -0.000087259 0.000200711 -0.000012357 32 1 0.000049438 0.000038051 0.000004076 33 1 -0.000087067 0.000101479 -0.000218008 34 1 -0.000086054 -0.000182898 0.000122441 35 1 -0.000003890 0.000156826 0.000007658 36 1 0.000032482 0.000042726 0.000021627 37 1 -0.000114770 0.000088159 0.000029669 38 1 0.000091198 -0.000056523 0.000059538 39 1 0.000019134 -0.000021947 0.000071077 40 1 -0.000000187 0.000010170 -0.000021516 41 1 -0.000037448 0.000063968 0.000065776 42 1 -0.000009701 -0.000006687 0.000045455 43 1 -0.000070735 0.000022033 -0.000010115 44 1 -0.000240683 0.000197850 -0.000153306 45 1 0.000178547 -0.000119975 0.000084688 46 1 0.000048785 0.000059979 -0.000005252 47 1 -0.000078580 -0.000141827 0.000016207 48 1 0.000021769 -0.000036235 0.000004790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000857973 RMS 0.000204418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000608932 RMS 0.000147494 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 10 11 12 13 14 15 16 17 18 20 19 21 22 ITU= 0 -1 -1 1 1 1 -1 1 1 -1 1 1 1 1 1 1 0 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00079 0.00218 0.00376 0.00615 0.00811 Eigenvalues --- 0.00997 0.01096 0.01209 0.01396 0.01561 Eigenvalues --- 0.01678 0.01783 0.01831 0.02011 0.02046 Eigenvalues --- 0.02058 0.02122 0.02132 0.02146 0.02171 Eigenvalues --- 0.02174 0.02195 0.02206 0.02210 0.02215 Eigenvalues --- 0.02229 0.02232 0.02250 0.02252 0.02262 Eigenvalues --- 0.02270 0.02342 0.02433 0.02544 0.03071 Eigenvalues --- 0.03227 0.03561 0.04435 0.04693 0.05022 Eigenvalues --- 0.05354 0.05598 0.05628 0.05862 0.06120 Eigenvalues --- 0.06946 0.07080 0.08522 0.09604 0.12517 Eigenvalues --- 0.15489 0.15719 0.15963 0.15993 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16015 0.16049 0.16101 0.16320 0.17251 Eigenvalues --- 0.18769 0.19500 0.20953 0.22004 0.22173 Eigenvalues --- 0.22325 0.22834 0.23376 0.23529 0.23684 Eigenvalues --- 0.24105 0.24438 0.24928 0.24978 0.24990 Eigenvalues --- 0.25002 0.25192 0.25513 0.25622 0.26945 Eigenvalues --- 0.28794 0.29500 0.29742 0.29993 0.31639 Eigenvalues --- 0.33511 0.33564 0.34112 0.34450 0.34499 Eigenvalues --- 0.34550 0.34716 0.35138 0.35290 0.35391 Eigenvalues --- 0.35418 0.35437 0.35462 0.35517 0.35567 Eigenvalues --- 0.35802 0.35946 0.36078 0.36455 0.37089 Eigenvalues --- 0.38190 0.39908 0.41432 0.42251 0.42331 Eigenvalues --- 0.43222 0.43439 0.45081 0.45170 0.46268 Eigenvalues --- 0.46670 0.46866 0.46970 0.47259 0.47724 Eigenvalues --- 0.47943 0.48568 0.49015 0.51020 0.51949 Eigenvalues --- 0.52546 0.53443 0.55154 0.58371 0.59077 Eigenvalues --- 0.62904 0.64902 1.23316 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 RFO step: Lambda=-4.22766858D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.75565 0.24435 Iteration 1 RMS(Cart)= 0.04348610 RMS(Int)= 0.00043576 Iteration 2 RMS(Cart)= 0.00085730 RMS(Int)= 0.00004817 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00004817 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29469 -0.00027 0.00290 -0.00327 -0.00036 3.29434 R2 3.23605 0.00014 -0.00096 0.00109 0.00012 3.23617 R3 2.57193 0.00011 -0.00014 -0.00072 -0.00086 2.57107 R4 2.54598 -0.00006 0.00058 0.00145 0.00203 2.54800 R5 2.66343 -0.00019 0.00055 0.00135 0.00189 2.66533 R6 1.83946 0.00020 -0.00048 0.00173 0.00125 1.84071 R7 2.56740 -0.00001 0.00105 -0.00056 0.00044 2.56784 R8 2.55060 0.00004 -0.00014 -0.00062 -0.00082 2.54979 R9 2.73201 -0.00026 0.00091 -0.00055 0.00035 2.73236 R10 2.50685 0.00010 -0.00003 0.00006 0.00006 2.50691 R11 2.56940 -0.00025 -0.00022 0.00005 -0.00010 2.56930 R12 2.49977 -0.00028 0.00065 -0.00025 0.00041 2.50019 R13 2.47028 -0.00004 -0.00075 0.00049 -0.00025 2.47003 R14 2.60586 -0.00003 0.00038 -0.00029 0.00008 2.60594 R15 2.20972 -0.00046 0.00024 -0.00021 0.00003 2.20975 R16 2.04339 0.00005 0.00002 -0.00011 -0.00009 2.04330 R17 2.04403 0.00019 -0.00028 0.00051 0.00023 2.04425 R18 2.93310 -0.00048 0.00237 -0.00387 -0.00150 2.93159 R19 2.06269 0.00031 -0.00061 0.00062 0.00001 2.06270 R20 2.06456 0.00014 -0.00054 0.00030 -0.00024 2.06432 R21 2.96011 -0.00030 0.00035 -0.00378 -0.00344 2.95668 R22 2.87086 -0.00013 -0.00027 0.00028 0.00001 2.87087 R23 2.88599 0.00013 -0.00011 0.00081 0.00069 2.88669 R24 2.83453 0.00007 0.00076 -0.00053 0.00022 2.83475 R25 2.06803 0.00009 -0.00055 0.00124 0.00069 2.06872 R26 2.06425 0.00000 0.00008 0.00010 0.00018 2.06443 R27 2.06382 0.00014 -0.00025 0.00080 0.00056 2.06438 R28 2.06555 -0.00001 0.00024 -0.00045 -0.00021 2.06534 R29 2.59909 -0.00005 -0.00013 0.00001 -0.00014 2.59895 R30 2.04175 -0.00000 0.00014 -0.00040 -0.00026 2.04149 R31 2.76626 -0.00003 -0.00046 0.00078 0.00032 2.76659 R32 2.69007 0.00040 -0.00079 0.00135 0.00057 2.69064 R33 2.65391 -0.00028 0.00059 -0.00099 -0.00040 2.65351 R34 2.65309 -0.00042 0.00080 -0.00177 -0.00097 2.65212 R35 2.61433 0.00008 -0.00033 0.00111 0.00078 2.61512 R36 2.05098 0.00014 -0.00023 0.00028 0.00006 2.05103 R37 2.65463 -0.00034 0.00078 -0.00176 -0.00098 2.65365 R38 2.04963 0.00004 -0.00001 -0.00019 -0.00020 2.04943 R39 2.65195 -0.00025 0.00055 -0.00095 -0.00040 2.65154 R40 2.61691 0.00012 -0.00045 0.00129 0.00084 2.61775 R41 2.04997 -0.00000 0.00009 -0.00048 -0.00039 2.04959 R42 2.04947 0.00002 0.00003 -0.00007 -0.00004 2.04943 R43 2.63775 -0.00018 0.00008 -0.00005 0.00002 2.63777 R44 2.63584 0.00028 0.00009 0.00060 0.00069 2.63653 R45 2.62050 -0.00005 0.00019 -0.00065 -0.00046 2.62004 R46 2.04597 -0.00004 0.00024 -0.00041 -0.00017 2.04580 R47 2.62107 -0.00024 0.00018 -0.00114 -0.00096 2.62011 R48 2.62783 0.00020 0.00001 0.00044 0.00045 2.62828 R49 2.04813 -0.00005 0.00004 -0.00016 -0.00013 2.04801 R50 2.61758 -0.00009 -0.00005 0.00000 -0.00004 2.61753 R51 2.04825 0.00007 -0.00015 0.00022 0.00007 2.04832 A1 1.55970 0.00003 0.00002 -0.00072 -0.00067 1.55903 A2 1.85706 -0.00000 -0.00280 0.00087 -0.00193 1.85513 A3 1.91561 -0.00004 -0.00063 0.00145 0.00100 1.91661 A4 2.11978 0.00053 -0.00485 0.00294 -0.00152 2.11826 A5 2.24173 -0.00049 0.00185 -0.00322 -0.00093 2.24080 A6 1.77473 -0.00015 0.00069 -0.00298 -0.00244 1.77229 A7 1.77896 -0.00003 0.00056 -0.00269 -0.00211 1.77685 A8 1.95350 0.00025 -0.00079 0.00200 0.00124 1.95474 A9 2.02319 0.00013 -0.00065 0.00335 0.00268 2.02587 A10 2.11350 -0.00004 0.00042 -0.00176 -0.00137 2.11213 A11 2.14645 -0.00009 0.00022 -0.00147 -0.00128 2.14517 A12 1.93220 0.00009 -0.00007 0.00088 0.00070 1.93291 A13 2.13456 0.00008 0.00009 0.00172 0.00186 2.13642 A14 2.21623 -0.00017 -0.00001 -0.00272 -0.00269 2.21353 A15 1.96994 -0.00008 -0.00145 0.00254 0.00108 1.97103 A16 1.87714 -0.00004 0.00134 -0.00237 -0.00103 1.87611 A17 1.88687 0.00005 0.00089 -0.00149 -0.00060 1.88627 A18 1.93267 -0.00008 -0.00057 0.00115 0.00058 1.93325 A19 1.90546 0.00006 0.00162 -0.00171 -0.00009 1.90538 A20 1.88956 0.00009 -0.00186 0.00184 -0.00002 1.88954 A21 1.91887 0.00004 0.00356 -0.00566 -0.00211 1.91676 A22 1.92391 0.00012 -0.00177 0.00235 0.00058 1.92449 A23 1.86571 -0.00020 -0.00016 0.00071 0.00054 1.86625 A24 1.90225 -0.00002 -0.00025 -0.00187 -0.00212 1.90012 A25 1.92794 -0.00012 -0.00285 0.00577 0.00292 1.93085 A26 1.92513 0.00018 0.00150 -0.00125 0.00025 1.92539 A27 1.93849 0.00002 0.00070 0.00126 0.00196 1.94045 A28 1.91942 0.00061 0.00065 0.00358 0.00423 1.92365 A29 1.88088 -0.00023 0.00056 -0.00130 -0.00074 1.88014 A30 1.92887 -0.00054 0.00074 -0.00353 -0.00280 1.92607 A31 1.90556 0.00018 -0.00092 -0.00034 -0.00126 1.90430 A32 1.88927 -0.00004 -0.00182 0.00034 -0.00148 1.88779 A33 1.92676 -0.00011 0.00034 0.00033 0.00068 1.92744 A34 1.93186 0.00010 -0.00048 0.00064 0.00016 1.93203 A35 1.93039 0.00005 0.00002 -0.00044 -0.00042 1.92997 A36 1.89397 -0.00000 0.00025 -0.00036 -0.00011 1.89385 A37 1.89096 -0.00001 0.00044 -0.00046 -0.00002 1.89095 A38 1.88872 -0.00003 -0.00057 0.00025 -0.00031 1.88841 A39 1.98738 -0.00011 -0.00023 0.00010 -0.00020 1.98717 A40 2.14075 -0.00004 -0.00428 0.00080 -0.00361 2.13715 A41 2.15500 0.00015 0.00452 -0.00065 0.00374 2.15875 A42 1.93187 0.00004 -0.00048 0.00196 0.00146 1.93333 A43 2.10245 -0.00001 0.00105 -0.00112 -0.00006 2.10239 A44 2.24868 -0.00004 -0.00055 -0.00090 -0.00144 2.24723 A45 1.99230 -0.00022 0.00137 -0.00331 -0.00195 1.99035 A46 2.08791 0.00013 -0.00031 0.00235 0.00205 2.08996 A47 2.20296 0.00009 -0.00111 0.00101 -0.00009 2.20287 A48 2.11578 0.00004 -0.00065 0.00015 -0.00049 2.11529 A49 2.09624 0.00010 -0.00025 0.00160 0.00135 2.09759 A50 2.07117 -0.00014 0.00089 -0.00176 -0.00086 2.07031 A51 2.11103 0.00007 -0.00055 0.00105 0.00050 2.11152 A52 2.09681 -0.00007 0.00035 -0.00110 -0.00075 2.09606 A53 2.07530 -0.00000 0.00020 0.00004 0.00024 2.07554 A54 2.09180 0.00017 -0.00063 0.00098 0.00035 2.09216 A55 2.10032 0.00003 -0.00043 0.00072 0.00029 2.10060 A56 2.09105 -0.00020 0.00106 -0.00171 -0.00065 2.09040 A57 2.09563 0.00020 -0.00066 0.00096 0.00031 2.09594 A58 2.09766 0.00013 -0.00075 0.00126 0.00051 2.09817 A59 2.08989 -0.00033 0.00141 -0.00223 -0.00082 2.08907 A60 2.09201 0.00022 -0.00102 0.00147 0.00045 2.09246 A61 2.09067 -0.00019 0.00114 -0.00162 -0.00048 2.09019 A62 2.10050 -0.00003 -0.00012 0.00015 0.00003 2.10053 A63 2.11046 0.00002 -0.00011 0.00048 0.00038 2.11084 A64 2.07967 -0.00002 0.00053 -0.00033 0.00021 2.07988 A65 2.09303 0.00000 -0.00043 -0.00015 -0.00058 2.09245 A66 2.10696 -0.00049 0.00115 -0.00254 -0.00139 2.10558 A67 2.13431 0.00039 -0.00127 0.00291 0.00164 2.13595 A68 2.04175 0.00010 0.00008 -0.00038 -0.00030 2.04145 A69 2.09253 -0.00004 -0.00017 -0.00003 -0.00020 2.09232 A70 2.08970 -0.00006 -0.00001 0.00052 0.00051 2.09021 A71 2.10096 0.00009 0.00017 -0.00048 -0.00031 2.10065 A72 2.06968 0.00001 -0.00021 -0.00065 -0.00086 2.06883 A73 2.07522 -0.00012 0.00028 -0.00060 -0.00032 2.07489 A74 2.13829 0.00011 -0.00008 0.00125 0.00118 2.13946 A75 2.06268 -0.00005 0.00028 -0.00126 -0.00098 2.06170 A76 2.10001 0.00003 -0.00002 0.00130 0.00128 2.10129 A77 2.12048 0.00002 -0.00026 -0.00005 -0.00031 2.12018 A78 2.07934 0.00006 -0.00032 0.00086 0.00054 2.07989 A79 2.12046 -0.00001 -0.00018 -0.00065 -0.00082 2.11963 A80 2.08337 -0.00005 0.00050 -0.00023 0.00027 2.08364 A81 2.07645 0.00031 -0.00067 0.00115 0.00049 2.07694 A82 2.05470 -0.00012 0.00051 -0.00087 -0.00036 2.05434 A83 2.15177 -0.00019 0.00021 -0.00047 -0.00026 2.15151 A84 3.14321 -0.00021 -0.00492 0.00838 0.00346 3.14666 A85 3.14093 0.00008 0.00933 0.00534 0.01467 3.15560 D1 -0.00088 0.00002 -0.00619 0.02099 0.01479 0.01392 D2 -3.13196 -0.00010 -0.00826 -0.00334 -0.01156 3.13966 D3 0.00500 -0.00003 0.00489 -0.01604 -0.01115 -0.00614 D4 -3.11754 -0.00002 0.00395 -0.01307 -0.00910 -3.12665 D5 1.21598 0.00018 -0.02613 0.01353 -0.01260 1.20338 D6 -0.88150 0.00010 -0.02696 0.01797 -0.00899 -0.89050 D7 -2.97408 -0.00006 -0.02767 0.01773 -0.00995 -2.98403 D8 0.01054 -0.00001 0.00285 0.00715 0.01000 0.02055 D9 3.04337 -0.00008 -0.01937 0.01735 -0.00228 3.04110 D10 -0.01336 0.00004 -0.00476 0.00258 -0.00220 -0.01556 D11 -3.13507 -0.00007 -0.00502 0.00873 0.00376 -3.13132 D12 -3.03645 0.00002 0.02047 -0.00907 0.01122 -3.02523 D13 0.12502 -0.00008 0.02021 -0.00292 0.01717 0.14219 D14 -1.33861 -0.00015 0.00910 -0.01542 -0.00628 -1.34489 D15 2.80760 0.00003 0.00982 -0.01683 -0.00698 2.80062 D16 0.77086 -0.00008 0.01084 -0.01698 -0.00611 0.76475 D17 1.67218 -0.00018 -0.01816 -0.00272 -0.02092 1.65126 D18 -0.46480 -0.00000 -0.01745 -0.00414 -0.02162 -0.48641 D19 -2.50154 -0.00012 -0.01643 -0.00428 -0.02075 -2.52229 D20 -0.00483 -0.00002 -0.00013 -0.01507 -0.01524 -0.02007 D21 3.12720 -0.00000 -0.00152 -0.00062 -0.00214 3.12506 D22 -0.00275 0.00005 -0.00260 0.01668 0.01413 0.01138 D23 -3.13458 0.00002 -0.00118 0.00193 0.00075 -3.13382 D24 0.00950 -0.00005 0.00431 -0.01083 -0.00655 0.00295 D25 3.13006 0.00007 0.00458 -0.01727 -0.01276 3.11730 D26 -0.00354 -0.00001 0.00562 -0.01969 -0.01407 -0.01760 D27 3.12745 0.00011 0.00769 0.00487 0.01261 3.14006 D28 0.00759 -0.00001 -0.00174 0.00696 0.00523 0.01282 D29 -3.14030 -0.00003 -0.00511 0.01374 0.00865 -3.13165 D30 1.22531 -0.00004 -0.00379 0.00918 0.00539 1.23071 D31 -2.94731 0.00011 -0.00392 0.00739 0.00347 -2.94384 D32 -0.82958 0.00025 -0.00401 0.00827 0.00425 -0.82533 D33 -2.95231 -0.00020 -0.00347 0.00870 0.00523 -2.94708 D34 -0.84175 -0.00005 -0.00360 0.00691 0.00331 -0.83844 D35 1.27598 0.00009 -0.00369 0.00779 0.00409 1.28007 D36 -0.87353 -0.00010 -0.00509 0.01060 0.00551 -0.86802 D37 1.23703 0.00006 -0.00522 0.00881 0.00359 1.24062 D38 -2.92843 0.00020 -0.00531 0.00969 0.00437 -2.92406 D39 -0.98649 0.00018 -0.00224 -0.00226 -0.00451 -0.99099 D40 1.15430 -0.00006 -0.00038 -0.00342 -0.00379 1.15051 D41 -3.07298 0.00009 -0.00188 -0.00178 -0.00366 -3.07664 D42 -3.09396 0.00007 -0.00537 0.00444 -0.00093 -3.09488 D43 -0.95317 -0.00018 -0.00350 0.00329 -0.00021 -0.95338 D44 1.10273 -0.00002 -0.00501 0.00493 -0.00007 1.10266 D45 1.06979 0.00011 -0.00261 -0.00071 -0.00333 1.06646 D46 -3.07261 -0.00013 -0.00075 -0.00186 -0.00261 -3.07522 D47 -1.01670 0.00002 -0.00225 -0.00022 -0.00248 -1.01918 D48 0.02022 0.00009 0.00806 -0.01519 -0.00713 0.01309 D49 -3.10163 0.00020 0.01011 -0.01465 -0.00454 -3.10617 D50 2.10751 -0.00004 0.01064 -0.01835 -0.00771 2.09980 D51 -1.01434 0.00006 0.01269 -0.01780 -0.00511 -1.01945 D52 -2.07158 -0.00002 0.00945 -0.01775 -0.00830 -2.07987 D53 1.08976 0.00008 0.01150 -0.01720 -0.00570 1.08406 D54 1.03066 0.00016 0.00500 -0.00451 0.00049 1.03115 D55 3.12802 0.00015 0.00523 -0.00432 0.00090 3.12892 D56 -1.06200 0.00021 0.00422 -0.00387 0.00034 -1.06165 D57 -1.10466 -0.00026 0.00318 -0.00748 -0.00430 -1.10896 D58 0.99270 -0.00027 0.00340 -0.00729 -0.00389 0.98882 D59 3.08587 -0.00021 0.00239 -0.00684 -0.00445 3.08143 D60 3.10235 -0.00000 0.00554 -0.00556 -0.00003 3.10233 D61 -1.08347 -0.00001 0.00576 -0.00537 0.00038 -1.08309 D62 1.00970 0.00005 0.00475 -0.00492 -0.00017 1.00953 D63 2.23920 0.00008 0.03956 0.03550 0.07507 2.31427 D64 -0.89087 -0.00005 0.03730 0.00883 0.04613 -0.84474 D65 -1.89753 0.00017 0.04139 0.03714 0.07853 -1.81899 D66 1.25558 0.00003 0.03913 0.01047 0.04960 1.30518 D67 0.18851 0.00005 0.03959 0.03486 0.07445 0.26296 D68 -2.94157 -0.00008 0.03733 0.00818 0.04551 -2.89606 D69 -0.00815 0.00003 -0.00293 0.00888 0.00595 -0.00220 D70 3.14023 0.00004 0.00068 0.00158 0.00226 -3.14069 D71 3.11237 0.00003 -0.00188 0.00559 0.00372 3.11608 D72 -0.02244 0.00004 0.00174 -0.00171 0.00003 -0.02241 D73 3.00267 0.00003 -0.01199 -0.00567 -0.01766 2.98501 D74 -0.13789 0.00000 -0.01405 -0.00225 -0.01630 -0.15419 D75 -0.14605 0.00001 -0.01577 0.00198 -0.01379 -0.15983 D76 2.99658 -0.00001 -0.01783 0.00540 -0.01243 2.98415 D77 3.13858 -0.00003 -0.00241 0.00281 0.00040 3.13898 D78 -0.01417 -0.00003 -0.00224 0.00103 -0.00121 -0.01537 D79 -0.00403 -0.00000 -0.00038 -0.00056 -0.00093 -0.00497 D80 3.12641 -0.00001 -0.00021 -0.00234 -0.00255 3.12386 D81 -3.14033 0.00003 0.00245 -0.00288 -0.00043 -3.14076 D82 -0.00443 0.00002 0.00143 -0.00135 0.00008 -0.00435 D83 0.00227 0.00001 0.00044 0.00046 0.00089 0.00316 D84 3.13817 -0.00000 -0.00058 0.00198 0.00140 3.13957 D85 0.00309 -0.00000 0.00021 0.00055 0.00076 0.00385 D86 3.13913 -0.00000 0.00014 -0.00117 -0.00103 3.13811 D87 -3.12749 0.00000 0.00005 0.00231 0.00236 -3.12513 D88 0.00855 0.00001 -0.00002 0.00060 0.00057 0.00913 D89 3.13974 0.00000 -0.00024 -0.00206 -0.00230 3.13745 D90 -0.00033 0.00001 -0.00010 -0.00042 -0.00052 -0.00085 D91 0.00367 0.00000 -0.00017 -0.00036 -0.00053 0.00314 D92 -3.13641 0.00000 -0.00003 0.00128 0.00125 -3.13516 D93 -3.14148 -0.00000 0.00030 0.00196 0.00226 -3.13921 D94 0.00201 -0.00000 0.00085 0.00071 0.00156 0.00357 D95 -0.00140 -0.00000 0.00016 0.00032 0.00048 -0.00092 D96 -3.14110 -0.00000 0.00072 -0.00093 -0.00022 -3.14132 D97 0.00041 -0.00001 -0.00034 -0.00034 -0.00068 -0.00027 D98 -3.13545 0.00001 0.00069 -0.00188 -0.00119 -3.13664 D99 3.14010 -0.00001 -0.00089 0.00091 0.00003 3.14013 D100 0.00424 0.00001 0.00014 -0.00062 -0.00049 0.00376 D101 -3.12776 0.00005 0.00315 -0.00217 0.00097 -3.12679 D102 0.01084 0.00003 0.00155 -0.00037 0.00117 0.01201 D103 -0.00490 -0.00005 0.00118 -0.00265 -0.00146 -0.00636 D104 3.13370 -0.00006 -0.00042 -0.00085 -0.00126 3.13244 D105 0.01098 0.00000 -0.00731 0.01276 0.00545 0.01642 D106 3.12702 -0.00005 -0.00386 0.00374 -0.00013 3.12689 D107 -3.11157 0.00011 -0.00535 0.01331 0.00796 -3.10361 D108 0.00448 0.00005 -0.00190 0.00429 0.00239 0.00686 D109 -3.14109 0.00002 -0.00126 0.00231 0.00105 -3.14003 D110 0.00077 0.00002 0.00033 -0.00091 -0.00058 0.00019 D111 0.00352 0.00003 0.00035 0.00050 0.00085 0.00437 D112 -3.13780 0.00003 0.00194 -0.00272 -0.00078 -3.13859 D113 -3.13728 0.00001 0.00039 -0.00024 0.00015 -3.13713 D114 -0.00084 -0.00000 0.00109 -0.00241 -0.00132 -0.00216 D115 0.00404 0.00001 -0.00120 0.00299 0.00179 0.00583 D116 3.14048 -0.00000 -0.00050 0.00081 0.00032 3.14080 D117 -0.00448 -0.00001 0.00052 -0.00141 -0.00089 -0.00537 D118 3.13189 -0.00002 0.00124 -0.00415 -0.00291 3.12898 D119 -3.14086 0.00001 -0.00020 0.00079 0.00059 -3.14027 D120 -0.00449 -0.00001 0.00053 -0.00196 -0.00143 -0.00592 D121 3.11659 -0.00008 0.00446 -0.01116 -0.00671 3.10988 D122 0.00025 -0.00003 0.00106 -0.00227 -0.00121 -0.00096 D123 -0.01989 -0.00006 0.00375 -0.00848 -0.00473 -0.02462 D124 -3.13623 -0.00001 0.00035 0.00042 0.00077 -3.13546 Item Value Threshold Converged? Maximum Force 0.000609 0.000002 NO RMS Force 0.000147 0.000001 NO Maximum Displacement 0.211933 0.000006 NO RMS Displacement 0.043446 0.000004 NO Predicted change in Energy=-2.155756D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.910711 8.061217 6.704239 2 9 0 -1.794090 10.955215 3.018095 3 9 0 2.377387 9.368721 -0.071069 4 8 0 1.177889 8.294418 4.445169 5 7 0 1.102538 11.259887 4.973317 6 7 0 2.393246 11.011637 5.318137 7 7 0 2.229207 12.950147 4.131036 8 7 0 -0.466521 7.298721 6.516522 9 7 0 3.566882 4.031734 12.114835 10 6 0 3.013603 12.063286 4.799429 11 6 0 1.031071 12.404635 4.262668 12 6 0 0.056106 10.295717 5.230222 13 6 0 0.056486 9.119374 4.218862 14 6 0 -1.264152 8.299305 4.396049 15 6 0 -1.289119 7.086064 3.468207 16 6 0 -1.418380 7.867226 5.824256 17 6 0 -2.171029 7.350336 8.075442 18 6 0 -0.868400 7.003909 7.802301 19 6 0 2.811193 4.547568 11.386664 20 6 0 0.071843 6.373521 8.730684 21 6 0 -0.237328 6.229186 10.092774 22 6 0 0.653514 5.629823 10.965835 23 6 0 1.889057 5.160416 10.491475 24 6 0 2.211334 5.301901 9.133200 25 6 0 1.310281 5.901743 8.268783 26 6 0 0.168626 9.637544 2.795174 27 6 0 1.238032 9.258226 1.982229 28 6 0 1.334233 9.754486 0.691199 29 6 0 0.400433 10.628345 0.155681 30 6 0 -0.666289 11.020164 0.957543 31 6 0 -0.759763 10.523089 2.247034 32 1 0 4.081871 12.189830 4.908662 33 1 0 0.094568 12.799560 3.892224 34 1 0 1.024780 7.853698 5.300225 35 1 0 -2.101794 8.958507 4.146614 36 1 0 -2.731062 7.209514 8.988461 37 1 0 -1.181357 6.600314 10.478878 38 1 0 0.405637 5.526511 12.016574 39 1 0 3.165230 4.939495 8.765654 40 1 0 1.557464 6.006947 7.218071 41 1 0 1.989633 8.579531 2.364940 42 1 0 0.510868 10.995070 -0.858147 43 1 0 -1.420792 11.710090 0.597518 44 1 0 -0.895686 10.829369 5.202822 45 1 0 0.198642 9.901532 6.238993 46 1 0 -0.437964 6.432325 3.672194 47 1 0 -2.208272 6.512350 3.607477 48 1 0 -1.238303 7.400805 2.422811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.817646 0.000000 3 F 8.693580 5.427809 0.000000 4 O 4.677011 4.236631 4.794718 0.000000 5 N 5.416063 3.508015 5.536025 3.013075 0.000000 6 N 6.225610 4.777778 5.634089 3.102006 1.358843 7 N 7.545977 4.626588 5.523247 4.783279 2.199046 8 N 2.567236 5.231766 7.467869 2.825951 4.531474 9 N 9.352567 12.626372 13.356443 9.094039 10.455642 10 C 7.398807 5.245463 5.602428 4.207102 2.080350 11 C 6.353282 3.410472 5.459910 4.116885 1.349289 12 C 3.995963 2.958322 5.861002 2.424851 1.445905 13 C 4.012611 2.869979 4.883877 1.410430 2.499044 14 C 2.845274 3.038659 5.861705 2.442540 3.833993 15 C 3.748651 3.927839 5.583929 2.915597 5.040453 16 C 1.743289 4.189435 7.170577 2.970688 4.311527 17 C 1.712507 6.222056 9.546077 5.028462 5.968584 18 C 2.548466 6.273623 8.838406 4.138001 5.477325 19 C 8.186027 11.502153 12.438301 8.055490 9.439584 20 C 3.981260 7.556937 9.579019 4.824813 6.249536 21 C 4.688869 8.649274 10.954319 6.177659 7.301508 22 C 6.064370 9.875076 11.779827 7.063577 8.234652 23 C 6.767244 10.148728 11.380494 6.847302 8.262701 24 C 6.304683 9.241098 10.064053 5.656925 7.350622 25 C 4.992784 7.921137 9.094601 4.512476 6.293882 26 C 5.219953 2.374490 3.628531 2.354800 2.872019 27 C 6.398615 3.625817 2.350823 2.645490 3.601613 28 C 7.552705 4.079534 1.348346 4.030947 4.544937 29 C 7.774151 3.621628 2.355082 4.944831 4.909319 30 C 6.842318 2.349900 3.612377 4.795229 4.394617 31 C 5.527573 1.360552 4.067907 3.681476 3.382847 32 H 8.316594 6.294873 5.971736 4.880795 3.121762 33 H 6.276227 2.780780 5.717482 4.666437 2.134329 34 H 4.183588 4.772164 5.742442 0.974062 3.422724 35 H 2.828589 2.314104 6.166051 3.359535 4.030823 36 H 2.444452 7.110095 10.622311 6.090847 6.871927 37 H 4.401455 8.660478 11.473016 6.696393 7.565645 38 H 6.756020 10.736957 12.835944 8.098386 9.108497 39 H 7.135239 9.685978 9.915967 5.819933 7.654010 40 H 4.944557 7.304661 8.068789 3.614635 5.730554 41 H 6.565937 4.515201 2.589848 2.251127 3.843810 42 H 8.803657 4.509953 2.597768 5.988623 5.867383 43 H 7.268161 2.562886 4.511671 5.764059 5.071242 44 H 3.738615 2.365586 6.376552 3.361506 2.056919 45 H 3.642978 3.931337 6.696842 2.599912 2.064967 46 H 4.238049 4.766912 5.528168 2.583770 5.231770 47 H 3.533036 4.500885 6.535963 3.917089 5.946939 48 H 4.643675 3.646518 4.813039 3.275128 5.184316 6 7 8 9 10 6 N 0.000000 7 N 2.279021 0.000000 8 N 4.837369 6.700456 0.000000 9 N 9.812827 12.044439 7.634308 0.000000 10 C 1.326599 1.359613 6.144978 10.877827 0.000000 11 C 2.215847 1.323042 5.778668 11.755524 2.082082 12 C 2.445913 3.602302 3.302982 9.947911 3.472271 13 C 3.201486 4.404912 2.977844 10.027630 4.212863 14 C 4.645810 5.822725 2.476649 10.056377 5.712220 15 C 5.691412 6.870620 3.164508 10.376601 6.712548 16 C 4.967088 6.481356 1.307083 8.895798 6.188672 17 C 6.468420 8.141148 2.310464 7.762310 7.734634 18 C 5.733349 7.644024 1.379003 6.863198 7.048722 19 C 8.876142 11.116932 6.483097 1.169352 9.995932 20 C 6.208584 8.310415 2.459338 5.399236 7.515460 21 C 7.251822 9.316514 3.739788 4.836273 8.522017 22 C 7.992939 10.138265 4.882221 3.515936 9.218678 23 C 7.826521 10.062346 5.091302 2.593129 9.017406 24 C 6.869417 9.138798 4.243254 3.512973 8.071031 25 C 5.999178 8.224680 2.859893 4.835422 7.273399 26 C 3.633511 4.123573 4.440938 11.394267 4.242069 27 C 3.941733 4.385212 5.225416 11.636557 4.354036 28 C 4.910244 4.779718 6.573271 12.970508 5.002838 29 C 5.546996 4.953648 7.231756 14.020094 5.518342 30 C 5.326876 4.709543 6.692630 13.829066 5.421235 31 C 4.428523 4.286493 5.358271 12.578992 4.808868 32 H 2.099348 2.148289 6.869937 10.897186 1.081268 33 H 3.242502 2.153229 6.120538 12.511718 3.144183 34 H 3.441744 5.365766 2.002837 8.216362 4.682611 35 H 5.078700 5.889907 3.323472 10.949864 6.019394 36 H 7.361111 9.008536 3.353593 7.715996 8.608616 37 H 7.672731 9.604553 4.086444 5.640898 8.927368 38 H 8.882919 10.982599 5.843968 3.498211 10.080580 39 H 7.025115 9.301955 4.879975 3.493189 8.154896 40 H 5.418044 7.628175 2.501474 5.649560 6.682022 41 H 3.847001 4.720040 4.990872 10.873391 4.371704 42 H 6.456788 5.627341 8.306867 15.037471 6.277972 43 H 6.108925 5.229339 7.443481 14.713349 6.119204 44 H 3.295996 3.925733 3.791499 10.672314 4.119201 45 H 2.626137 4.226196 2.700757 8.962427 3.830082 46 H 5.629829 7.057361 2.973492 9.647788 6.700126 47 H 6.659122 7.836490 3.480606 10.577382 7.713729 48 H 5.882956 6.762903 4.167078 11.330304 6.742829 11 12 13 14 15 11 C 0.000000 12 C 2.516794 0.000000 13 C 3.427051 1.551333 0.000000 14 C 4.705271 2.534677 1.564606 0.000000 15 C 5.856761 3.900794 2.551173 1.527568 0.000000 16 C 5.387620 2.902508 2.514039 1.500084 2.485535 17 C 7.094831 4.661617 4.792132 3.906520 4.698320 18 C 6.730887 4.278587 4.262821 3.665683 4.355241 19 C 10.754240 8.861913 8.936846 8.919231 9.271379 20 C 7.566877 5.257100 5.281712 4.927737 5.482116 21 C 8.586918 6.345644 6.553042 6.147556 6.762055 22 C 9.537981 7.417865 7.619387 7.346133 7.880919 23 C 9.592336 7.577058 7.640507 7.546494 7.945767 24 C 8.692753 6.694509 6.585378 6.595759 6.894096 25 C 7.642939 5.487514 5.322312 5.232024 5.586145 26 C 3.248714 2.524938 1.519198 2.531114 3.014638 27 C 3.891417 3.608711 2.533349 3.606519 3.648686 28 C 4.457644 4.746501 3.805314 4.753427 4.659853 29 C 4.518877 5.097074 4.347957 5.116247 5.135676 30 C 3.965053 4.393457 3.843385 4.425363 4.708343 31 C 3.287869 3.101089 2.554365 3.133351 3.685732 32 H 3.125832 4.460700 5.109525 6.631660 7.547904 33 H 1.081773 2.839181 3.694849 4.727817 5.893930 34 H 4.667719 2.628058 1.925844 2.501062 3.049537 35 H 4.658768 2.760231 2.165472 1.094719 2.150980 36 H 7.967186 5.605115 5.845260 4.942643 5.706806 37 H 8.787847 6.537256 6.860446 6.316189 7.028305 38 H 10.383777 8.301932 8.592723 8.279431 8.853190 39 H 8.975513 7.131272 6.914405 7.071152 7.246511 40 H 7.066959 4.959755 4.575521 4.602199 4.830011 41 H 4.376258 3.859231 2.732309 3.845913 3.768004 42 H 5.336687 6.145254 5.431457 6.166394 6.102264 43 H 4.464006 5.063953 4.691299 5.107526 5.444246 44 H 2.660403 1.091532 2.190637 2.681021 4.144394 45 H 3.296107 1.092390 2.170923 2.846637 4.221083 46 H 6.178609 4.194920 2.786316 2.166141 1.092451 47 H 6.755860 4.698359 3.507063 2.169428 1.092422 48 H 5.794260 4.235277 2.802812 2.168326 1.092931 16 17 18 19 20 16 C 0.000000 17 C 2.429299 0.000000 18 C 2.227209 1.375304 0.000000 19 C 7.736266 6.606228 5.693915 0.000000 20 C 3.591552 2.532585 1.464015 4.229938 0.000000 21 C 4.722109 3.010949 2.498942 3.714225 1.404176 22 C 5.977839 4.392332 3.769917 2.450297 2.426382 23 C 6.328420 5.207425 4.270092 1.423826 2.806114 24 C 5.541194 4.951773 3.762032 2.450907 2.426482 25 C 4.157454 3.775622 2.485763 3.715873 1.403444 26 C 3.850707 6.211806 5.751763 10.329797 6.774473 27 C 4.873661 7.238023 6.587279 10.635250 7.431229 28 C 6.122655 8.520202 7.936312 11.986926 8.812371 29 C 6.562362 8.948763 8.556709 12.997022 9.578213 30 C 5.847355 8.148397 7.938632 12.757506 9.086136 31 C 4.503765 6.784421 6.577038 11.488752 7.742622 32 H 7.055209 8.517508 7.731242 10.098678 8.032286 33 H 5.509054 7.233691 7.057307 11.473538 8.043954 34 H 2.498764 4.262440 3.250639 7.153077 3.855783 35 H 2.114812 4.245785 4.325016 9.798579 5.693904 36 H 3.488254 1.080311 2.217828 6.599540 2.936257 37 H 4.829778 2.705271 2.724866 4.580208 2.162898 38 H 6.866643 5.049561 4.643917 2.672418 3.409680 39 H 6.183277 5.896118 4.632496 2.673695 3.409794 40 H 3.776110 4.054805 2.687020 4.591165 2.151615 41 H 4.908034 7.171601 6.341596 9.915806 7.004791 42 H 7.626265 10.014273 9.635098 14.028442 10.653504 43 H 6.487403 8.688478 8.623351 13.624136 9.841510 44 H 3.071430 4.688509 4.625169 9.562525 5.765111 45 H 2.631571 3.936558 3.461031 7.873302 4.321049 46 H 2.766139 4.820254 4.191631 8.580348 5.084455 47 H 2.715461 4.546022 4.430964 9.464204 5.609407 48 H 3.437994 5.729290 5.406780 10.241584 6.523884 21 22 23 24 25 21 C 0.000000 22 C 1.383860 0.000000 23 C 2.413036 1.404253 0.000000 24 C 2.788653 2.427527 1.403136 0.000000 25 C 2.414385 2.789153 2.413485 1.385253 0.000000 26 C 8.064531 9.113541 9.068495 7.946133 6.724580 27 C 8.782523 9.706294 9.466951 8.230202 7.126847 28 C 10.163029 11.092537 10.837838 9.584478 8.500822 29 C 10.886007 11.912543 11.787404 10.594632 9.433504 30 C 10.324240 11.443932 11.478777 10.383671 9.141077 31 C 8.959139 10.097469 10.185545 9.138244 7.867870 32 H 9.003320 9.564343 9.240612 8.293925 7.649324 33 H 9.040287 10.087295 10.253138 9.389538 8.259062 34 H 5.215408 6.097753 5.911837 4.755132 3.564263 35 H 6.803106 8.073019 8.402955 7.539223 6.162656 36 H 2.898148 4.226202 5.272888 5.299737 4.308207 37 H 1.085359 2.132072 3.391299 3.873897 3.403055 38 H 2.146663 1.084513 2.158815 3.409521 3.873644 39 H 3.873235 3.409702 2.157750 1.084594 2.147939 40 H 3.396261 3.873640 3.397315 2.142979 1.084511 41 H 8.378717 9.190288 8.817088 7.523388 6.518238 42 H 11.966459 12.985098 12.835752 11.624577 10.482456 43 H 11.027275 12.197310 12.318430 11.274533 10.002197 44 H 6.745870 7.915025 8.237820 7.460185 6.208695 45 H 5.341145 6.387288 6.589332 5.795169 4.621050 46 H 6.426925 7.418391 7.316787 6.174077 4.946363 47 H 6.784091 7.944439 8.124362 7.178560 5.872037 48 H 7.823233 8.927408 8.938852 7.831649 6.551172 26 27 28 29 30 26 C 0.000000 27 C 1.395848 0.000000 28 C 2.408117 1.386466 0.000000 29 C 2.828842 2.432092 1.386502 0.000000 30 C 2.446551 2.789417 2.382219 1.390827 0.000000 31 C 1.395189 2.379324 2.719594 2.393928 1.385139 32 H 5.127814 5.024513 5.591726 6.211444 6.286850 33 H 3.347737 4.182898 4.588660 4.332376 3.515324 34 H 3.192238 3.609332 4.995186 5.878334 5.634280 35 H 2.728056 3.991094 4.937587 4.997704 4.059715 36 H 7.256743 8.308924 9.583740 9.975604 9.125787 37 H 8.371769 9.225561 10.586579 11.193547 10.509814 38 H 10.099058 10.738094 12.124446 12.911604 12.394814 39 H 8.166880 8.269243 9.577762 10.683573 10.612336 40 H 5.888304 6.171458 7.529538 8.519001 8.322959 41 H 2.149548 1.082589 2.147435 3.406467 3.871870 42 H 3.912386 3.407805 2.148826 1.083758 2.164037 43 H 3.413413 3.872777 3.379841 2.163852 1.083923 44 H 2.889632 4.170546 5.146130 5.214783 4.255751 45 H 3.454052 4.428794 5.664734 6.129898 5.467464 46 H 3.377950 3.694680 4.802476 5.538534 5.335704 47 H 4.009529 4.696624 5.618315 5.971738 5.451629 48 H 2.668540 3.126717 3.893102 4.271106 3.946388 31 32 33 34 35 31 C 0.000000 32 H 5.770936 0.000000 33 H 2.935788 4.159748 0.000000 34 H 4.430826 5.319884 5.225832 0.000000 35 H 2.803100 7.018538 4.431976 3.510967 0.000000 36 H 7.766121 9.373599 8.074926 5.303245 5.186370 37 H 9.128481 9.485334 9.134695 5.766841 6.819519 38 H 11.034847 10.413305 10.908669 7.135018 8.944388 39 H 9.437928 8.263411 9.744737 5.008323 8.076480 40 H 7.104667 7.066402 7.703306 2.715211 5.615668 41 H 3.369049 4.886945 4.871602 3.173905 4.478589 42 H 3.388129 6.887351 5.098579 6.932379 6.001769 43 H 2.137015 7.006811 3.786601 6.555001 4.542142 44 H 2.974721 5.168506 2.565136 3.542922 2.463818 45 H 4.152181 4.699527 3.730512 2.399462 3.249516 46 H 4.343844 7.423383 6.393253 2.609675 3.061862 47 H 4.476049 8.572791 6.701728 3.888089 2.507128 48 H 3.163630 7.577497 5.751719 3.688654 2.478618 36 37 38 39 40 36 H 0.000000 37 H 2.234737 0.000000 38 H 4.673419 2.456850 0.000000 39 H 6.322095 4.958455 4.304465 0.000000 40 H 4.792902 4.299546 4.958140 2.473738 0.000000 41 H 8.248208 8.933559 10.246171 7.456610 5.509795 42 H 11.036133 12.276223 13.988376 11.676180 9.549976 43 H 9.611447 11.126923 13.113631 11.558157 9.231878 44 H 5.550047 6.767813 8.731607 7.992210 5.773641 45 H 4.836290 5.547889 7.250110 6.309237 4.239433 46 H 5.841662 6.849219 8.435688 6.415207 4.090956 47 H 5.451086 6.948269 8.860999 7.612830 5.241430 48 H 6.735925 8.095940 9.912406 8.104370 5.723083 41 42 43 44 45 41 H 0.000000 42 H 4.290672 0.000000 43 H 4.955318 2.522206 0.000000 44 H 4.630378 6.224242 4.718074 0.000000 45 H 4.468067 7.187677 6.141635 1.769770 0.000000 46 H 3.494658 6.499455 6.186630 4.678282 4.362238 47 H 4.841440 6.886966 6.057762 4.785882 4.919824 48 H 3.436905 5.171366 4.683475 4.427290 4.783481 46 47 48 46 H 0.000000 47 H 1.773297 0.000000 48 H 1.771851 1.770205 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): 0.2415030 0.0700272 0.0646322 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 3125.4096130697 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-12668.chk" B after Tr= 0.069589 -0.019587 0.013181 Rot= 0.999998 0.000490 0.000804 -0.001624 Ang= 0.22 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2933. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 3492 3321. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2380 75. Error on total polarization charges = 0.00862 SCF Done: E(RM06L) = -1795.28584871 A.U. after 11 cycles NFock= 11 Conv=0.38D-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 0.000515548 0.000892412 0.000440107 2 9 -0.000331504 -0.000030826 0.000274184 3 9 -0.000571167 0.000290567 0.000380419 4 8 -0.000076153 0.000316092 -0.000414985 5 7 -0.000396484 -0.001619034 -0.000293990 6 7 -0.000483116 0.001727904 0.000913524 7 7 -0.000452855 -0.000010974 0.001853831 8 7 0.000266577 0.000614702 0.000147737 9 7 -0.000285624 0.000718526 -0.000056166 10 6 0.001362281 -0.000785300 -0.001922841 11 6 0.000052963 0.000489036 -0.000189463 12 6 0.000175863 0.000727541 -0.000259084 13 6 -0.000248972 -0.000657148 0.000667445 14 6 0.000591388 0.000260702 0.000083261 15 6 -0.000275402 -0.000213677 -0.000006314 16 6 -0.000673348 -0.001449509 -0.000336361 17 6 -0.000238617 -0.000730337 0.000099112 18 6 -0.000096198 0.000283080 -0.000025400 19 6 0.000378413 -0.001309982 -0.000147708 20 6 0.000044249 0.000149026 0.000026820 21 6 0.000141094 -0.000260336 0.000064051 22 6 -0.000236024 0.000343840 -0.000464297 23 6 0.000069194 0.000395209 0.000221849 24 6 -0.000405731 0.000243566 -0.000059358 25 6 0.000108070 -0.000091030 0.000054895 26 6 0.000311300 -0.000048308 -0.000109303 27 6 -0.000095353 -0.000130676 0.000199980 28 6 0.000645382 -0.000387198 -0.000575919 29 6 -0.000037980 0.000084572 0.000022840 30 6 0.000075741 -0.000009294 0.000035775 31 6 0.000410499 0.000262278 0.000080138 32 1 0.000167148 0.000038462 -0.000032146 33 1 -0.000077073 -0.000258765 -0.000337830 34 1 -0.000073178 0.000210881 -0.000284226 35 1 0.000090629 -0.000035998 -0.000004613 36 1 -0.000102416 -0.000098794 0.000076377 37 1 -0.000132963 0.000013292 0.000069991 38 1 -0.000014325 -0.000015948 0.000123622 39 1 0.000133467 -0.000027410 -0.000045468 40 1 0.000052001 -0.000036003 -0.000055081 41 1 -0.000037421 0.000008224 0.000131773 42 1 0.000041178 -0.000050891 0.000015727 43 1 -0.000097683 -0.000005758 0.000053149 44 1 -0.000494235 0.000208346 -0.000302760 45 1 0.000156219 -0.000041680 -0.000043427 46 1 0.000076941 0.000139764 0.000047141 47 1 0.000047839 -0.000058563 0.000000573 48 1 0.000019838 -0.000054581 -0.000117581 ------------------------------------------------------------------- Cartesian Forces: Max 0.001922841 RMS 0.000463625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000999297 RMS 0.000256728 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 10 11 12 13 14 15 16 17 18 20 19 21 22 23 DE= 5.97D-05 DEPred=-2.16D-05 R=-2.77D+00 Trust test=-2.77D+00 RLast= 1.74D-01 DXMaxT set to 6.31D-02 ITU= -1 0 -1 -1 1 1 1 -1 1 1 -1 1 1 1 1 1 1 0 1 1 ITU= -1 1 0 Eigenvalues --- 0.00172 0.00196 0.00383 0.00634 0.00811 Eigenvalues --- 0.01048 0.01164 0.01217 0.01430 0.01626 Eigenvalues --- 0.01712 0.01808 0.01884 0.02039 0.02046 Eigenvalues --- 0.02120 0.02131 0.02136 0.02165 0.02174 Eigenvalues --- 0.02178 0.02198 0.02209 0.02213 0.02229 Eigenvalues --- 0.02232 0.02238 0.02250 0.02255 0.02263 Eigenvalues --- 0.02336 0.02345 0.02461 0.02942 0.03019 Eigenvalues --- 0.03457 0.04348 0.04635 0.04756 0.05040 Eigenvalues --- 0.05363 0.05599 0.05625 0.05842 0.06314 Eigenvalues --- 0.06736 0.07164 0.08749 0.09619 0.12490 Eigenvalues --- 0.15510 0.15759 0.15968 0.15987 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16006 Eigenvalues --- 0.16016 0.16049 0.16107 0.16270 0.17310 Eigenvalues --- 0.18720 0.19778 0.20882 0.21990 0.22150 Eigenvalues --- 0.22401 0.22855 0.23430 0.23547 0.23740 Eigenvalues --- 0.24145 0.24524 0.24927 0.24973 0.24994 Eigenvalues --- 0.25038 0.25181 0.25447 0.25694 0.26884 Eigenvalues --- 0.28676 0.29510 0.29696 0.30067 0.31635 Eigenvalues --- 0.33437 0.33608 0.34331 0.34492 0.34550 Eigenvalues --- 0.34604 0.34728 0.35092 0.35285 0.35390 Eigenvalues --- 0.35404 0.35442 0.35461 0.35516 0.35563 Eigenvalues --- 0.35755 0.35943 0.36093 0.36437 0.37344 Eigenvalues --- 0.38305 0.40318 0.41454 0.42271 0.42382 Eigenvalues --- 0.43213 0.43879 0.45077 0.45175 0.46371 Eigenvalues --- 0.46676 0.46838 0.46974 0.47258 0.47709 Eigenvalues --- 0.47946 0.48609 0.49154 0.51050 0.52072 Eigenvalues --- 0.52554 0.53440 0.55141 0.58478 0.59349 Eigenvalues --- 0.62906 0.65383 1.23498 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 RFO step: Lambda=-1.49489884D-04. EnCoef did 4 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.36001 0.39232 0.24767 Iteration 1 RMS(Cart)= 0.02938560 RMS(Int)= 0.00015871 Iteration 2 RMS(Cart)= 0.00033325 RMS(Int)= 0.00003784 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00003784 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29434 0.00012 0.00317 -0.00328 -0.00011 3.29423 R2 3.23617 -0.00001 -0.00105 0.00117 0.00013 3.23629 R3 2.57107 0.00040 0.00041 0.00030 0.00071 2.57178 R4 2.54800 -0.00074 -0.00071 -0.00099 -0.00170 2.54630 R5 2.66533 -0.00054 -0.00066 -0.00090 -0.00156 2.66377 R6 1.84071 -0.00033 -0.00129 0.00054 -0.00075 1.83996 R7 2.56784 0.00031 0.00079 -0.00093 -0.00019 2.56765 R8 2.54979 0.00016 0.00038 0.00040 0.00074 2.55052 R9 2.73236 -0.00015 0.00069 -0.00137 -0.00067 2.73169 R10 2.50691 0.00010 -0.00007 0.00013 0.00009 2.50700 R11 2.56930 -0.00029 -0.00016 -0.00013 -0.00024 2.56906 R12 2.50019 0.00008 0.00039 -0.00098 -0.00057 2.49961 R13 2.47003 -0.00023 -0.00061 0.00062 0.00002 2.47005 R14 2.60594 0.00001 0.00033 -0.00048 -0.00016 2.60578 R15 2.20975 -0.00054 0.00022 -0.00045 -0.00023 2.20953 R16 2.04330 0.00017 0.00008 0.00006 0.00014 2.04344 R17 2.04425 0.00009 -0.00043 0.00044 0.00001 2.04427 R18 2.93159 -0.00004 0.00336 -0.00323 0.00014 2.93173 R19 2.06270 0.00054 -0.00063 0.00120 0.00058 2.06328 R20 2.06432 -0.00000 -0.00039 0.00067 0.00028 2.06460 R21 2.95668 0.00015 0.00255 -0.00144 0.00111 2.95779 R22 2.87087 -0.00046 -0.00028 0.00028 -0.00000 2.87086 R23 2.88669 0.00020 -0.00056 0.00065 0.00009 2.88678 R24 2.83475 0.00029 0.00063 -0.00060 0.00003 2.83478 R25 2.06872 -0.00009 -0.00100 0.00059 -0.00041 2.06831 R26 2.06443 -0.00001 -0.00004 0.00003 -0.00001 2.06443 R27 2.06438 -0.00001 -0.00061 0.00031 -0.00030 2.06408 R28 2.06534 0.00010 0.00038 -0.00020 0.00018 2.06552 R29 2.59895 -0.00007 -0.00005 0.00016 0.00011 2.59906 R30 2.04149 0.00013 0.00031 -0.00007 0.00024 2.04173 R31 2.76659 -0.00033 -0.00067 0.00018 -0.00050 2.76609 R32 2.69064 0.00019 -0.00116 0.00110 -0.00006 2.69059 R33 2.65351 -0.00009 0.00085 -0.00075 0.00010 2.65361 R34 2.65212 -0.00004 0.00143 -0.00107 0.00037 2.65249 R35 2.61512 -0.00033 -0.00084 0.00018 -0.00065 2.61446 R36 2.05103 0.00015 -0.00027 0.00042 0.00016 2.05119 R37 2.65365 0.00013 0.00142 -0.00088 0.00054 2.65419 R38 2.04943 0.00012 0.00012 0.00015 0.00027 2.04970 R39 2.65154 -0.00005 0.00082 -0.00071 0.00011 2.65165 R40 2.61775 -0.00033 -0.00099 0.00036 -0.00064 2.61711 R41 2.04959 0.00014 0.00034 0.00003 0.00037 2.04995 R42 2.04943 0.00006 0.00006 0.00006 0.00012 2.04955 R43 2.63777 -0.00021 0.00006 -0.00022 -0.00016 2.63761 R44 2.63653 -0.00021 -0.00035 0.00008 -0.00028 2.63625 R45 2.62004 0.00013 0.00049 -0.00010 0.00038 2.62042 R46 2.04580 0.00002 0.00035 -0.00034 0.00001 2.04581 R47 2.62011 0.00013 0.00080 -0.00031 0.00049 2.62060 R48 2.62828 0.00013 -0.00028 0.00018 -0.00010 2.62818 R49 2.04801 -0.00003 0.00012 -0.00009 0.00002 2.04803 R50 2.61753 -0.00009 -0.00002 -0.00010 -0.00012 2.61741 R51 2.04832 0.00005 -0.00020 0.00023 0.00003 2.04835 A1 1.55903 0.00023 0.00045 0.00013 0.00064 1.55967 A2 1.85513 -0.00026 -0.00160 0.00279 0.00119 1.85632 A3 1.91661 -0.00059 -0.00128 0.00009 -0.00105 1.91556 A4 2.11826 0.00075 -0.00394 0.00554 0.00191 2.12016 A5 2.24080 -0.00015 0.00247 -0.00231 0.00050 2.24131 A6 1.77229 0.00081 0.00225 -0.00019 0.00196 1.77425 A7 1.77685 0.00070 0.00192 -0.00023 0.00173 1.77858 A8 1.95474 -0.00002 -0.00160 0.00090 -0.00066 1.95408 A9 2.02587 -0.00083 -0.00238 0.00025 -0.00210 2.02377 A10 2.11213 0.00046 0.00130 -0.00037 0.00092 2.11305 A11 2.14517 0.00038 0.00104 0.00013 0.00116 2.14634 A12 1.93291 -0.00007 -0.00052 0.00021 -0.00037 1.93253 A13 2.13642 -0.00008 -0.00110 0.00050 -0.00056 2.13586 A14 2.21353 0.00015 0.00171 -0.00073 0.00101 2.21454 A15 1.97103 -0.00025 -0.00216 0.00123 -0.00093 1.97009 A16 1.87611 0.00015 0.00202 -0.00076 0.00126 1.87737 A17 1.88627 0.00004 0.00129 -0.00166 -0.00037 1.88590 A18 1.93325 -0.00013 -0.00095 0.00024 -0.00071 1.93254 A19 1.90538 0.00010 0.00170 -0.00196 -0.00026 1.90511 A20 1.88954 0.00011 -0.00187 0.00301 0.00113 1.89067 A21 1.91676 0.00029 0.00495 -0.00369 0.00125 1.91801 A22 1.92449 -0.00005 -0.00216 0.00278 0.00063 1.92512 A23 1.86625 -0.00015 -0.00051 -0.00059 -0.00112 1.86513 A24 1.90012 0.00037 0.00111 0.00103 0.00214 1.90226 A25 1.93085 -0.00065 -0.00476 0.00165 -0.00311 1.92774 A26 1.92539 0.00018 0.00136 -0.00122 0.00015 1.92553 A27 1.94045 -0.00012 -0.00055 -0.00039 -0.00094 1.93951 A28 1.92365 0.00074 -0.00205 0.00155 -0.00050 1.92315 A29 1.88014 -0.00024 0.00104 -0.00099 0.00005 1.88019 A30 1.92607 -0.00054 0.00254 -0.00293 -0.00039 1.92568 A31 1.90430 0.00020 -0.00012 0.00096 0.00084 1.90514 A32 1.88779 -0.00003 -0.00090 0.00192 0.00102 1.88881 A33 1.92744 -0.00026 -0.00009 -0.00133 -0.00141 1.92602 A34 1.93203 0.00011 -0.00059 0.00092 0.00033 1.93236 A35 1.92997 0.00015 0.00029 0.00062 0.00091 1.93088 A36 1.89385 0.00006 0.00032 -0.00025 0.00007 1.89392 A37 1.89095 0.00001 0.00046 -0.00074 -0.00028 1.89067 A38 1.88841 -0.00006 -0.00037 0.00076 0.00039 1.88880 A39 1.98717 -0.00015 -0.00010 0.00009 0.00004 1.98721 A40 2.13715 0.00025 -0.00203 0.00487 0.00284 2.13999 A41 2.15875 -0.00010 0.00219 -0.00495 -0.00276 2.15599 A42 1.93333 -0.00036 -0.00143 0.00015 -0.00125 1.93208 A43 2.10239 0.00017 0.00110 -0.00083 0.00026 2.10265 A44 2.24723 0.00020 0.00037 0.00068 0.00103 2.24827 A45 1.99035 0.00032 0.00264 -0.00132 0.00135 1.99170 A46 2.08996 -0.00031 -0.00163 0.00011 -0.00151 2.08845 A47 2.20287 -0.00001 -0.00106 0.00121 0.00014 2.20301 A48 2.11529 0.00003 -0.00034 0.00068 0.00034 2.11563 A49 2.09759 -0.00017 -0.00112 0.00020 -0.00092 2.09668 A50 2.07031 0.00013 0.00146 -0.00088 0.00058 2.07088 A51 2.11152 -0.00011 -0.00088 0.00049 -0.00038 2.11114 A52 2.09606 0.00008 0.00084 -0.00032 0.00052 2.09658 A53 2.07554 0.00003 0.00005 -0.00018 -0.00013 2.07541 A54 2.09216 0.00007 -0.00087 0.00090 0.00003 2.09218 A55 2.10060 -0.00002 -0.00062 0.00053 -0.00009 2.10051 A56 2.09040 -0.00005 0.00149 -0.00142 0.00007 2.09047 A57 2.09594 0.00017 -0.00086 0.00088 0.00002 2.09596 A58 2.09817 -0.00008 -0.00109 0.00097 -0.00012 2.09805 A59 2.08907 -0.00009 0.00195 -0.00185 0.00010 2.08918 A60 2.09246 0.00007 -0.00132 0.00137 0.00005 2.09251 A61 2.09019 -0.00003 0.00146 -0.00140 0.00006 2.09026 A62 2.10053 -0.00003 -0.00014 0.00003 -0.00011 2.10042 A63 2.11084 -0.00007 -0.00035 -0.00002 -0.00037 2.11047 A64 2.07988 0.00009 0.00041 -0.00033 0.00008 2.07996 A65 2.09245 -0.00002 -0.00007 0.00036 0.00029 2.09275 A66 2.10558 0.00002 0.00205 -0.00165 0.00041 2.10598 A67 2.13595 -0.00035 -0.00234 0.00149 -0.00084 2.13511 A68 2.04145 0.00033 0.00027 0.00017 0.00044 2.04189 A69 2.09232 -0.00013 -0.00005 0.00008 0.00003 2.09235 A70 2.09021 -0.00007 -0.00033 -0.00029 -0.00062 2.08959 A71 2.10065 0.00020 0.00037 0.00022 0.00059 2.10123 A72 2.06883 0.00015 0.00034 0.00036 0.00070 2.06953 A73 2.07489 -0.00003 0.00049 -0.00043 0.00007 2.07496 A74 2.13946 -0.00012 -0.00083 0.00006 -0.00077 2.13870 A75 2.06170 0.00008 0.00091 -0.00027 0.00064 2.06234 A76 2.10129 -0.00010 -0.00084 -0.00005 -0.00089 2.10040 A77 2.12018 0.00003 -0.00007 0.00032 0.00025 2.12043 A78 2.07989 -0.00004 -0.00067 0.00043 -0.00024 2.07965 A79 2.11963 0.00011 0.00035 0.00029 0.00063 2.12027 A80 2.08364 -0.00007 0.00033 -0.00072 -0.00038 2.08326 A81 2.07694 -0.00009 -0.00099 0.00098 0.00001 2.07694 A82 2.05434 0.00020 0.00075 -0.00056 0.00020 2.05454 A83 2.15151 -0.00011 0.00038 -0.00048 -0.00009 2.15142 A84 3.14666 -0.00052 -0.00720 0.00198 -0.00522 3.14144 A85 3.15560 -0.00090 0.00007 -0.01337 -0.01330 3.14230 D1 0.01392 -0.00060 -0.01574 0.00222 -0.01351 0.00041 D2 3.13966 -0.00043 -0.00097 0.00279 0.00188 3.14154 D3 -0.00614 0.00049 0.01209 -0.00177 0.01034 0.00420 D4 -3.12665 0.00025 0.00983 -0.00191 0.00794 -3.11871 D5 1.20338 0.00045 -0.01843 0.03010 0.01168 1.21506 D6 -0.89050 -0.00017 -0.02157 0.02941 0.00784 -0.88266 D7 -2.98403 -0.00027 -0.02168 0.02967 0.00798 -2.97605 D8 0.02055 -0.00057 -0.00351 -0.00575 -0.00925 0.01130 D9 3.04110 -0.00046 -0.01817 0.02064 0.00225 3.04334 D10 -0.01556 0.00001 -0.00342 0.00576 0.00233 -0.01323 D11 -3.13132 0.00002 -0.00750 0.00657 -0.00090 -3.13222 D12 -3.02523 -0.00018 0.01357 -0.02372 -0.01030 -3.03553 D13 0.14219 -0.00017 0.00950 -0.02291 -0.01353 0.12866 D14 -1.34489 -0.00014 0.01324 -0.01798 -0.00470 -1.34959 D15 2.80062 0.00008 0.01442 -0.01853 -0.00409 2.79653 D16 0.76475 -0.00014 0.01489 -0.02080 -0.00588 0.75887 D17 1.65126 -0.00003 -0.00502 0.01408 0.00903 1.66029 D18 -0.48641 0.00019 -0.00385 0.01352 0.00965 -0.47677 D19 -2.52229 -0.00003 -0.00338 0.01125 0.00785 -2.51443 D20 -0.02007 0.00099 0.00962 0.00418 0.01378 -0.00629 D21 3.12506 0.00003 -0.00017 0.00238 0.00222 3.12728 D22 0.01138 -0.00100 -0.01168 -0.00094 -0.01258 -0.00120 D23 -3.13382 -0.00002 -0.00168 0.00090 -0.00078 -3.13460 D24 0.00295 0.00055 0.00856 -0.00292 0.00561 0.00856 D25 3.11730 0.00053 0.01281 -0.00374 0.00899 3.12628 D26 -0.01760 0.00053 0.01470 -0.00203 0.01268 -0.00492 D27 3.14006 0.00036 -0.00027 -0.00272 -0.00293 3.13713 D28 0.01282 -0.00014 -0.00512 0.00062 -0.00448 0.00834 D29 -3.13165 -0.00029 -0.01071 0.00183 -0.00886 -3.14050 D30 1.23071 -0.00024 -0.00729 -0.00700 -0.01428 1.21643 D31 -2.94384 0.00011 -0.00620 -0.00520 -0.01140 -2.95523 D32 -0.82533 0.00017 -0.00679 -0.00500 -0.01179 -0.83712 D33 -2.94708 -0.00032 -0.00687 -0.00696 -0.01382 -2.96090 D34 -0.83844 0.00003 -0.00577 -0.00516 -0.01093 -0.84937 D35 1.28007 0.00009 -0.00636 -0.00496 -0.01133 1.26874 D36 -0.86802 -0.00020 -0.00869 -0.00434 -0.01302 -0.88104 D37 1.24062 0.00015 -0.00759 -0.00254 -0.01014 1.23048 D38 -2.92406 0.00021 -0.00818 -0.00234 -0.01053 -2.93459 D39 -0.99099 0.00025 0.00061 -0.00016 0.00045 -0.99054 D40 1.15051 -0.00000 0.00204 -0.00307 -0.00103 1.14948 D41 -3.07664 0.00023 0.00043 -0.00049 -0.00005 -3.07668 D42 -3.09488 -0.00031 -0.00485 0.00202 -0.00283 -3.09771 D43 -0.95338 -0.00056 -0.00342 -0.00089 -0.00431 -0.95769 D44 1.10266 -0.00033 -0.00503 0.00169 -0.00333 1.09933 D45 1.06646 0.00014 -0.00052 0.00007 -0.00045 1.06602 D46 -3.07522 -0.00011 0.00091 -0.00284 -0.00193 -3.07715 D47 -1.01918 0.00012 -0.00070 -0.00025 -0.00095 -1.02013 D48 0.01309 0.00009 0.01273 -0.00820 0.00454 0.01763 D49 -3.10617 0.00016 0.01315 -0.00900 0.00415 -3.10202 D50 2.09980 -0.00002 0.01572 -0.01209 0.00363 2.10343 D51 -1.01945 0.00005 0.01614 -0.01289 0.00324 -1.01621 D52 -2.07987 0.00014 0.01489 -0.01052 0.00437 -2.07550 D53 1.08406 0.00021 0.01530 -0.01132 0.00398 1.08804 D54 1.03115 0.00020 0.00476 -0.00919 -0.00443 1.02672 D55 3.12892 0.00018 0.00472 -0.00978 -0.00506 3.12386 D56 -1.06165 0.00027 0.00406 -0.00781 -0.00376 -1.06541 D57 -1.10896 -0.00028 0.00597 -0.00886 -0.00288 -1.11184 D58 0.98882 -0.00031 0.00594 -0.00945 -0.00351 0.98531 D59 3.08143 -0.00021 0.00527 -0.00748 -0.00221 3.07922 D60 3.10233 -0.00004 0.00563 -0.01004 -0.00441 3.09791 D61 -1.08309 -0.00007 0.00559 -0.01063 -0.00504 -1.08812 D62 1.00953 0.00003 0.00493 -0.00867 -0.00374 1.00579 D63 2.31427 -0.00017 -0.00794 -0.03537 -0.04331 2.27096 D64 -0.84474 0.00002 0.00829 -0.03467 -0.02639 -0.87113 D65 -1.81899 -0.00018 -0.00830 -0.03680 -0.04510 -1.86409 D66 1.30518 0.00001 0.00792 -0.03611 -0.02818 1.27700 D67 0.26296 -0.00027 -0.00752 -0.03617 -0.04369 0.21927 D68 -2.89606 -0.00009 0.00871 -0.03548 -0.02677 -2.92283 D69 -0.00220 -0.00031 -0.00678 0.00105 -0.00573 -0.00792 D70 -3.14069 -0.00015 -0.00076 -0.00025 -0.00101 3.14148 D71 3.11608 -0.00005 -0.00428 0.00119 -0.00308 3.11300 D72 -0.02241 0.00012 0.00174 -0.00012 0.00163 -0.02078 D73 2.98501 0.00019 -0.00086 0.01182 0.01097 2.99599 D74 -0.15419 0.00010 -0.00381 0.01248 0.00867 -0.14552 D75 -0.15983 0.00002 -0.00716 0.01319 0.00602 -0.15381 D76 2.98415 -0.00007 -0.01011 0.01385 0.00372 2.98787 D77 3.13898 -0.00007 -0.00270 0.00064 -0.00206 3.13692 D78 -0.01537 -0.00005 -0.00150 0.00040 -0.00110 -0.01647 D79 -0.00497 0.00001 0.00022 -0.00001 0.00020 -0.00476 D80 3.12386 0.00004 0.00142 -0.00025 0.00117 3.12503 D81 -3.14076 0.00009 0.00276 -0.00064 0.00212 -3.13864 D82 -0.00435 0.00005 0.00140 -0.00001 0.00139 -0.00296 D83 0.00316 -0.00000 -0.00013 0.00000 -0.00012 0.00304 D84 3.13957 -0.00003 -0.00149 0.00063 -0.00085 3.13872 D85 0.00385 -0.00004 -0.00027 -0.00032 -0.00059 0.00326 D86 3.13811 0.00002 0.00080 0.00014 0.00094 3.13904 D87 -3.12513 -0.00006 -0.00146 -0.00008 -0.00155 -3.12668 D88 0.00913 -0.00000 -0.00039 0.00037 -0.00002 0.00911 D89 3.13745 0.00010 0.00123 0.00117 0.00239 3.13984 D90 -0.00085 0.00005 0.00023 0.00066 0.00089 0.00003 D91 0.00314 0.00004 0.00017 0.00070 0.00087 0.00401 D92 -3.13516 -0.00001 -0.00083 0.00020 -0.00063 -3.13579 D93 -3.13921 -0.00009 -0.00114 -0.00117 -0.00231 -3.14153 D94 0.00357 -0.00005 -0.00013 -0.00139 -0.00152 0.00204 D95 -0.00092 -0.00004 -0.00014 -0.00067 -0.00081 -0.00173 D96 -3.14132 -0.00000 0.00087 -0.00088 -0.00002 -3.14134 D97 -0.00027 0.00001 0.00009 0.00033 0.00043 0.00016 D98 -3.13664 0.00005 0.00146 -0.00029 0.00117 -3.13548 D99 3.14013 -0.00002 -0.00092 0.00055 -0.00036 3.13976 D100 0.00376 0.00001 0.00045 -0.00008 0.00037 0.00413 D101 -3.12679 0.00004 0.00257 -0.00228 0.00028 -3.12651 D102 0.01201 0.00003 0.00082 -0.00107 -0.00025 0.01175 D103 -0.00636 -0.00003 0.00214 -0.00150 0.00063 -0.00573 D104 3.13244 -0.00005 0.00039 -0.00029 0.00010 3.13253 D105 0.01642 -0.00012 -0.01089 0.00554 -0.00536 0.01106 D106 3.12689 -0.00004 -0.00383 0.00330 -0.00053 3.12636 D107 -3.10361 -0.00005 -0.01052 0.00479 -0.00574 -3.10934 D108 0.00686 0.00003 -0.00346 0.00255 -0.00091 0.00596 D109 -3.14003 -0.00002 -0.00195 0.00109 -0.00086 -3.14089 D110 0.00019 0.00003 0.00070 -0.00024 0.00046 0.00066 D111 0.00437 -0.00001 -0.00018 -0.00013 -0.00032 0.00405 D112 -3.13859 0.00004 0.00247 -0.00146 0.00100 -3.13758 D113 -3.13713 0.00003 0.00030 -0.00028 0.00002 -3.13711 D114 -0.00216 0.00005 0.00195 -0.00068 0.00127 -0.00089 D115 0.00583 -0.00002 -0.00236 0.00106 -0.00130 0.00453 D116 3.14080 -0.00000 -0.00071 0.00066 -0.00005 3.14075 D117 -0.00537 0.00001 0.00110 -0.00008 0.00102 -0.00435 D118 3.12898 0.00003 0.00312 -0.00058 0.00254 3.13152 D119 -3.14027 -0.00000 -0.00058 0.00033 -0.00025 -3.14051 D120 -0.00592 0.00002 0.00145 -0.00017 0.00128 -0.00464 D121 3.10988 0.00006 0.00881 -0.00396 0.00484 3.11473 D122 -0.00096 -0.00002 0.00185 -0.00177 0.00007 -0.00089 D123 -0.02462 0.00003 0.00683 -0.00347 0.00335 -0.02127 D124 -3.13546 -0.00004 -0.00014 -0.00129 -0.00142 -3.13688 Item Value Threshold Converged? Maximum Force 0.000999 0.000002 NO RMS Force 0.000257 0.000001 NO Maximum Displacement 0.123567 0.000006 NO RMS Displacement 0.029411 0.000004 NO Predicted change in Energy=-7.536193D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.887595 8.117700 6.729448 2 9 0 -1.808368 10.936506 2.997520 3 9 0 2.389013 9.359425 -0.061470 4 8 0 1.184868 8.323363 4.461717 5 7 0 1.085285 11.284553 4.962653 6 7 0 2.371501 11.048720 5.331719 7 7 0 2.215775 12.975697 4.127842 8 7 0 -0.462860 7.300081 6.522572 9 7 0 3.548574 3.966345 12.094223 10 6 0 2.996813 12.094932 4.807871 11 6 0 1.018849 12.424632 4.243320 12 6 0 0.037908 10.321736 5.218773 13 6 0 0.055412 9.132252 4.222944 14 6 0 -1.257187 8.298672 4.402020 15 6 0 -1.262659 7.076569 3.485477 16 6 0 -1.411692 7.877407 5.833440 17 6 0 -2.153220 7.393047 8.096371 18 6 0 -0.859787 7.020882 7.813276 19 6 0 2.797060 4.487983 11.366060 20 6 0 0.075389 6.373547 8.734674 21 6 0 -0.228082 6.230314 10.098215 22 6 0 0.657414 5.612646 10.963372 23 6 0 1.881437 5.122502 10.479371 24 6 0 2.197839 5.263127 9.119568 25 6 0 1.302392 5.881479 8.262942 26 6 0 0.169035 9.637321 2.794676 27 6 0 1.243870 9.258220 1.988963 28 6 0 1.340971 9.743160 0.693489 29 6 0 0.402321 10.605770 0.147642 30 6 0 -0.670406 10.996406 0.941941 31 6 0 -0.764466 10.510258 2.235480 32 1 0 4.062972 12.226997 4.931031 33 1 0 0.086347 12.809763 3.852981 34 1 0 1.031041 7.882944 5.316349 35 1 0 -2.100930 8.945834 4.142757 36 1 0 -2.709032 7.266050 9.014134 37 1 0 -1.163413 6.615818 10.491566 38 1 0 0.413953 5.509416 12.015297 39 1 0 3.142827 4.884726 8.744634 40 1 0 1.544256 5.985211 7.210782 41 1 0 1.998967 8.588947 2.381281 42 1 0 0.513745 10.963760 -0.869210 43 1 0 -1.430080 11.675880 0.572973 44 1 0 -0.915571 10.851567 5.171137 45 1 0 0.168982 9.940965 6.234387 46 1 0 -0.401910 6.438324 3.698079 47 1 0 -2.173003 6.490232 3.628745 48 1 0 -1.213910 7.381323 2.436927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.799759 0.000000 3 F 8.689133 5.427947 0.000000 4 O 4.665818 4.234601 4.794018 0.000000 5 N 5.379061 3.515126 5.536031 3.004913 0.000000 6 N 6.180826 4.788776 5.651593 3.097188 1.358741 7 N 7.510851 4.650769 5.536946 4.776867 2.198837 8 N 2.567224 5.240226 7.464829 2.830059 4.550398 9 N 9.350873 12.650295 13.348811 9.100871 10.511101 10 C 7.357792 5.263942 5.618086 4.198536 2.081973 11 C 6.323829 3.429241 5.459309 4.110434 1.349679 12 C 3.962132 2.953074 5.859582 2.425314 1.445549 13 C 3.996645 2.868915 4.884005 1.409604 2.498041 14 C 2.847438 3.038847 5.860265 2.442909 3.836270 15 C 3.774615 3.928742 5.579155 2.915120 5.040041 16 C 1.743233 4.190212 7.168800 2.970290 4.312981 17 C 1.712573 6.218787 9.541954 5.021855 5.954152 18 C 2.547489 6.278808 8.833748 4.136426 5.485276 19 C 8.184639 11.525011 12.429235 8.060971 9.493533 20 C 3.980236 7.568624 9.572902 4.826063 6.274234 21 C 4.688692 8.664031 10.948047 6.176358 7.324225 22 C 6.063704 9.893349 11.772167 7.063831 8.268145 23 C 6.765856 10.168353 11.371828 6.851488 8.308966 24 C 6.302611 9.258315 10.055230 5.664515 7.401033 25 C 4.990819 7.934405 9.086951 4.519504 6.335002 26 C 5.209095 2.374689 3.628098 2.353174 2.872805 27 C 6.390773 3.626290 2.350717 2.644230 3.601945 28 C 7.546900 4.080559 1.347445 4.029856 4.546101 29 C 7.767510 3.621924 2.354581 4.942976 4.910349 30 C 6.833602 2.350308 3.612006 4.793331 4.396772 31 C 5.516136 1.360927 4.067533 3.679476 3.385053 32 H 8.272304 6.314782 5.995847 4.872587 3.123431 33 H 6.255706 2.798366 5.703510 4.658872 2.134365 34 H 4.172250 4.771106 5.739775 0.973667 3.420378 35 H 2.827653 2.315154 6.164914 3.359416 4.036558 36 H 2.444786 7.105145 10.617856 6.083162 6.852715 37 H 4.402498 8.674390 11.467941 6.692474 7.577771 38 H 6.756002 10.756966 12.828550 8.097479 9.140168 39 H 7.132957 9.704003 9.906494 5.831055 7.713277 40 H 4.941710 7.314847 8.061301 3.626771 5.774752 41 H 6.557981 4.515150 2.590907 2.249780 3.842472 42 H 8.798226 4.510493 2.596722 5.986726 5.868577 43 H 7.258594 2.562850 4.511536 5.761914 5.074395 44 H 3.713656 2.351364 6.366077 3.362579 2.057758 45 H 3.593334 3.921521 6.701085 2.605958 2.064496 46 H 4.264754 4.764718 5.518721 2.579608 5.224637 47 H 3.574025 4.505636 6.531610 3.915291 5.948215 48 H 4.665748 3.647872 4.809982 3.277400 5.186598 6 7 8 9 10 6 N 0.000000 7 N 2.277457 0.000000 8 N 4.848095 6.717324 0.000000 9 N 9.862910 12.099917 7.632083 0.000000 10 C 1.326647 1.359488 6.156308 10.930200 0.000000 11 C 2.215268 1.322739 5.800989 11.814347 2.083210 12 C 2.446817 3.602324 3.328823 9.999379 3.473929 13 C 3.204138 4.410021 2.985590 10.042201 4.215620 14 C 4.646985 5.831912 2.474850 10.051586 5.716014 15 C 5.691547 6.878360 3.148584 10.340791 6.713850 16 C 4.962005 6.485379 1.307093 8.893708 6.186617 17 C 6.440524 8.124243 2.311451 7.761157 7.710045 18 C 5.729121 7.648617 1.378920 6.862241 7.046404 19 C 8.923993 11.170094 6.480304 1.169231 10.045667 20 C 6.221694 8.330219 2.457961 5.398537 7.529193 21 C 7.259088 9.333702 3.739619 4.834535 8.531204 22 C 8.012771 10.166980 4.880897 3.513963 9.240292 23 C 7.865021 10.105760 5.088599 2.593027 9.056752 24 C 6.917445 9.187023 4.239444 3.514925 8.118045 25 C 6.036177 8.262036 2.856122 4.836506 7.308595 26 C 3.644103 4.136572 4.445131 11.404509 4.253132 27 C 3.956192 4.397617 5.225021 11.637520 4.366461 28 C 4.927439 4.796807 6.572720 12.970036 5.020038 29 C 5.563140 4.974652 7.232970 14.025037 5.537755 30 C 5.340981 4.732610 6.696965 13.841782 5.440650 31 C 4.439699 4.305956 5.364267 12.594440 4.824480 32 H 2.099992 2.148908 6.876821 10.945971 1.081344 33 H 3.241892 2.153496 6.146946 12.574224 3.145411 34 H 3.437907 5.362115 2.006600 8.222973 4.675858 35 H 5.083148 5.905418 3.324951 10.951622 6.028779 36 H 7.326703 8.984967 3.354747 7.715740 8.577145 37 H 7.666176 9.610617 4.088020 5.638354 8.923708 38 H 8.898656 11.009262 5.843398 3.494731 10.098869 39 H 7.087859 9.361517 4.875702 3.496827 8.216233 40 H 5.463912 7.669573 2.496203 5.651646 6.724031 41 H 3.859319 4.726633 4.987190 10.867888 4.379037 42 H 6.473792 5.649365 8.307511 15.040764 6.298763 43 H 6.122990 5.255366 7.448548 14.729668 6.140630 44 H 3.296892 3.925012 3.826797 10.736106 4.121246 45 H 2.625455 4.223327 2.730668 9.025265 3.830293 46 H 5.622840 7.055084 2.953658 9.602720 6.691798 47 H 6.658261 7.846765 3.457554 10.524769 7.715568 48 H 5.889379 6.776352 4.154897 11.296313 6.750531 11 12 13 14 15 11 C 0.000000 12 C 2.517126 0.000000 13 C 3.430510 1.551405 0.000000 14 C 4.714772 2.537153 1.565196 0.000000 15 C 5.863564 3.902166 2.550882 1.527618 0.000000 16 C 5.395671 2.907560 2.514106 1.500100 2.485253 17 C 7.086951 4.653905 4.786055 3.907846 4.706761 18 C 6.743470 4.293361 4.264500 3.664334 4.346867 19 C 10.811377 8.912617 8.950417 8.913816 9.235025 20 C 7.594604 5.286886 5.288342 4.924810 5.462479 21 C 8.614187 6.373339 6.558996 6.146853 6.746466 22 C 9.575640 7.453840 7.627804 7.343825 7.858032 23 C 9.641240 7.622633 7.652146 7.541433 7.913171 24 C 8.743853 6.743221 6.598261 6.588399 6.856136 25 C 7.684439 5.530078 5.333297 5.225034 5.552647 26 C 3.254206 2.522274 1.519195 2.531727 3.014035 27 C 3.893446 3.607919 2.533568 3.605393 3.644426 28 C 4.460421 4.744568 3.805644 4.752912 4.656693 29 C 4.523599 5.092136 4.347377 5.116288 5.135032 30 C 3.973980 4.387275 3.842767 4.426536 4.710144 31 C 3.297948 3.095058 2.553647 3.134929 3.687941 32 H 3.127090 4.462505 5.112668 6.634432 7.548436 33 H 1.081781 2.838663 3.696203 4.738825 5.901219 34 H 4.666741 2.635060 1.925657 2.498963 3.043582 35 H 4.673882 2.761440 2.165870 1.094504 2.151480 36 H 7.954164 5.593537 5.837838 4.944265 5.717862 37 H 8.805974 6.555864 6.863935 6.318494 7.021925 38 H 10.420639 8.336220 8.600828 8.278565 8.833166 39 H 9.034561 7.185631 6.929594 7.062113 7.202167 40 H 7.109713 5.004261 4.587777 4.592311 4.790379 41 H 4.374963 3.860009 2.732089 3.843199 3.760949 42 H 5.341090 6.140208 5.430886 6.166422 6.101570 43 H 4.475414 5.056892 4.690311 5.108525 5.446501 44 H 2.660331 1.091839 2.190416 2.688031 4.148798 45 H 3.294726 1.092537 2.170903 2.844056 4.220292 46 H 6.176708 4.193667 2.782422 2.165161 1.092449 47 H 6.766293 4.700717 3.507017 2.169592 1.092265 48 H 5.803726 4.236950 2.804779 2.169099 1.093027 16 17 18 19 20 16 C 0.000000 17 C 2.430087 0.000000 18 C 2.226654 1.375361 0.000000 19 C 7.733801 6.605720 5.693011 0.000000 20 C 3.590288 2.532491 1.463752 4.229307 0.000000 21 C 4.722516 3.010895 2.498999 3.714113 1.404228 22 C 5.977169 4.391946 3.769367 2.450532 2.425864 23 C 6.326048 5.206969 4.269218 1.423796 2.805511 24 C 5.537311 4.951283 3.761007 2.450845 2.426101 25 C 4.153608 3.775425 2.485046 3.715536 1.403637 26 C 3.850985 6.207866 5.752441 10.338802 6.778242 27 C 4.872233 7.233223 6.584351 10.634731 7.429085 28 C 6.121869 8.516752 7.933821 11.985026 8.810031 29 C 6.562233 8.946210 8.556068 13.000577 9.578920 30 C 5.848455 8.146705 7.940775 12.768913 9.091409 31 C 4.505122 6.782012 6.580019 11.503033 7.749662 32 H 7.050193 8.486902 7.722987 10.144184 8.039365 33 H 5.522180 7.236217 7.077447 11.534572 8.078114 34 H 2.496870 4.255354 3.248542 7.158462 3.857006 35 H 2.115418 4.247934 4.326499 9.799941 5.695501 36 H 3.489077 1.080437 2.218530 6.600475 2.937288 37 H 4.832328 2.705691 2.725711 4.580149 2.163330 38 H 6.867002 5.049398 4.643696 2.672832 3.409374 39 H 6.178578 5.895764 4.631577 2.673730 3.409671 40 H 3.770292 4.054331 2.686082 4.591029 2.151888 41 H 4.904721 7.164711 6.335446 9.908639 6.998125 42 H 7.626165 10.012209 9.634233 14.030361 10.653487 43 H 6.488548 8.687181 8.626485 13.639109 9.848580 44 H 3.087136 4.695756 4.653833 9.625793 5.808051 45 H 2.630126 3.918099 3.475363 7.935734 4.357370 46 H 2.765933 4.829446 4.181372 8.534352 5.059575 47 H 2.713766 4.557976 4.417740 9.411513 5.580268 48 H 3.438243 5.736875 5.400042 10.207287 6.506882 21 22 23 24 25 21 C 0.000000 22 C 1.383515 0.000000 23 C 2.413006 1.404539 0.000000 24 C 2.788959 2.427897 1.403193 0.000000 25 C 2.415008 2.789371 2.413276 1.384916 0.000000 26 C 8.068896 9.119436 9.075817 7.953231 6.729991 27 C 8.780366 9.704336 9.465605 8.228995 7.125209 28 C 10.161245 11.090486 10.835409 9.581427 8.497687 29 C 10.888340 11.915384 11.789769 10.595432 9.433300 30 C 10.331924 11.453255 11.488134 10.390905 9.146117 31 C 8.968179 10.108632 10.197572 9.148678 7.875772 32 H 9.004063 9.577922 9.274536 8.337749 7.680366 33 H 9.076947 10.133226 10.306570 9.441772 8.302267 34 H 5.213715 6.097763 5.916081 4.763332 3.572380 35 H 6.808017 8.077091 8.404154 7.537267 6.160259 36 H 2.898810 4.226847 5.273910 5.300962 4.309623 37 H 1.085441 2.131752 3.391350 3.874295 3.403853 38 H 2.146416 1.084655 2.159231 3.410007 3.874006 39 H 3.873734 3.410270 2.157998 1.084788 2.147730 40 H 3.396841 3.873916 3.397298 2.142905 1.084573 41 H 8.371020 9.182070 8.809604 7.516991 6.512260 42 H 11.968301 12.987111 12.836712 11.623643 10.480827 43 H 11.037628 12.209866 12.330841 11.284037 10.008851 44 H 6.790046 7.966841 8.295950 7.517585 6.259424 45 H 5.371756 6.429324 6.646050 5.858558 4.677508 46 H 6.405875 7.388396 7.275369 6.126363 4.904355 47 H 6.760497 7.910637 8.077144 7.124548 5.824494 48 H 7.809739 8.906758 8.908667 7.796440 6.521024 26 27 28 29 30 26 C 0.000000 27 C 1.395765 0.000000 28 C 2.408241 1.386669 0.000000 29 C 2.828269 2.431987 1.386762 0.000000 30 C 2.446303 2.789623 2.382853 1.390773 0.000000 31 C 1.395043 2.379450 2.720118 2.393655 1.385074 32 H 5.141321 5.041502 5.615649 6.237753 6.311265 33 H 3.345330 4.174671 4.578266 4.322842 3.512135 34 H 3.190569 3.606685 4.992724 5.875764 5.632407 35 H 2.729142 3.990501 4.937596 4.998259 4.061584 36 H 7.251748 8.303445 9.579756 9.972408 9.123149 37 H 8.375382 9.223424 10.585581 11.196786 10.517982 38 H 10.105415 10.736370 12.123006 12.915656 12.405728 39 H 8.175120 8.268771 9.574549 10.684053 10.619575 40 H 5.893312 6.170106 7.525863 8.517131 8.325573 41 H 2.149101 1.082594 2.147978 3.406757 3.872093 42 H 3.911819 3.407507 2.148533 1.083771 2.164150 43 H 3.413042 3.872998 3.380629 2.164194 1.083941 44 H 2.880682 4.162711 5.135161 5.199304 4.238771 45 H 3.453087 4.432284 5.666942 6.127388 5.461548 46 H 3.372788 3.685306 4.794490 5.533534 5.333338 47 H 4.010608 4.693150 5.616518 5.973945 5.457317 48 H 2.670215 3.124755 3.891692 4.272012 3.949583 31 32 33 34 35 31 C 0.000000 32 H 5.789417 0.000000 33 H 2.937331 4.161172 0.000000 34 H 4.429264 5.311485 5.225652 0.000000 35 H 2.805577 7.027169 4.449506 3.509458 0.000000 36 H 7.762497 9.335029 8.073685 5.295500 5.188620 37 H 9.137220 9.472063 9.165024 5.762301 6.827540 38 H 11.047258 10.422478 10.955628 7.133746 8.950446 39 H 9.448949 8.324612 9.801864 5.020168 8.072599 40 H 7.110547 7.106412 7.744342 2.730138 5.609407 41 H 3.368866 4.898648 4.862026 3.170165 4.476530 42 H 3.388006 6.916327 5.088170 6.929658 6.002363 43 H 2.136737 7.033493 3.787306 6.553098 4.543848 44 H 2.959292 5.170624 2.564353 3.552901 2.468696 45 H 4.145682 4.699770 3.729333 2.412755 3.243101 46 H 4.341807 7.413776 6.391996 2.599822 3.061374 47 H 4.481715 8.572853 6.715014 3.879891 2.509857 48 H 3.167462 7.585948 5.758805 3.685445 2.478780 36 37 38 39 40 36 H 0.000000 37 H 2.234849 0.000000 38 H 4.673947 2.456413 0.000000 39 H 6.323574 4.959047 4.305139 0.000000 40 H 4.794068 4.300312 4.958561 2.473701 0.000000 41 H 8.240755 8.925840 10.237677 7.451304 5.505478 42 H 11.033577 12.279442 13.991795 11.674447 9.546422 43 H 9.609137 11.137946 13.128309 11.567510 9.235307 44 H 5.553472 6.805142 8.783435 8.052556 5.821711 45 H 4.813017 5.563763 7.288179 6.380489 4.300316 46 H 5.853920 6.838337 8.408603 6.359759 4.041281 47 H 5.467324 6.937821 8.831115 7.550365 5.186911 48 H 6.745986 8.091091 9.894399 8.062339 5.687380 41 42 43 44 45 41 H 0.000000 42 H 4.290840 0.000000 43 H 4.955552 2.522986 0.000000 44 H 4.625719 6.208166 4.699715 0.000000 45 H 4.474732 7.185127 6.133395 1.770862 0.000000 46 H 3.481860 6.494468 6.185096 4.680860 4.362026 47 H 4.833849 6.889315 6.064703 4.793886 4.917502 48 H 3.432788 5.171962 4.686606 4.428036 4.783812 46 47 48 46 H 0.000000 47 H 1.773209 0.000000 48 H 1.771749 1.770404 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): 0.2417279 0.0697488 0.0646574 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 3124.7646341189 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-12668.chk" B after Tr= -0.051563 0.013151 -0.009109 Rot= 0.999999 -0.000356 -0.000637 0.001172 Ang= -0.16 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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 3.33D-15 for 925. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 2525 1966. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1280. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 2933 2731. Error on total polarization charges = 0.00863 SCF Done: E(RM06L) = -1795.28592619 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000068218 0.000006824 -0.000082676 2 9 -0.000095078 0.000129479 0.000000468 3 9 -0.000123620 0.000056716 0.000051830 4 8 0.000044322 0.000239487 -0.000170716 5 7 0.000055240 -0.000395574 0.000084171 6 7 -0.000045269 0.000270546 0.000017412 7 7 -0.000070161 -0.000121978 0.000217491 8 7 -0.000157039 0.000028365 0.000063652 9 7 -0.000171637 0.000119324 -0.000136357 10 6 0.000068250 -0.000063532 -0.000281167 11 6 0.000043511 0.000177215 0.000152441 12 6 0.000050682 0.000066766 -0.000057913 13 6 -0.000313347 -0.000219939 0.000064089 14 6 0.000482054 0.000291133 0.000142474 15 6 -0.000097904 -0.000103534 0.000027283 16 6 -0.000179944 -0.000110997 -0.000033758 17 6 0.000047349 -0.000095973 -0.000010095 18 6 0.000041749 -0.000032352 0.000064238 19 6 0.000313350 -0.000220591 0.000226428 20 6 0.000073617 -0.000004515 0.000008387 21 6 0.000117099 -0.000087656 -0.000125219 22 6 0.000049422 0.000037551 -0.000227762 23 6 -0.000059514 0.000028967 0.000009177 24 6 -0.000197292 0.000064071 0.000092599 25 6 -0.000105270 0.000069138 0.000047114 26 6 0.000085881 -0.000117754 -0.000151151 27 6 0.000013476 -0.000035773 0.000096741 28 6 0.000029447 -0.000017326 -0.000053890 29 6 0.000124763 -0.000023143 -0.000062123 30 6 0.000020114 -0.000007790 0.000068876 31 6 0.000052258 0.000079663 0.000034818 32 1 0.000047719 0.000045015 0.000001644 33 1 -0.000085366 -0.000122989 -0.000217249 34 1 -0.000048315 -0.000040649 -0.000011985 35 1 0.000000414 0.000056947 -0.000002978 36 1 0.000006732 0.000033997 0.000023764 37 1 -0.000066981 0.000035167 0.000016321 38 1 0.000038590 -0.000024345 0.000038960 39 1 0.000025381 -0.000011383 0.000022923 40 1 0.000001849 -0.000003641 -0.000000840 41 1 -0.000012233 0.000028630 0.000035517 42 1 0.000002977 -0.000010376 0.000017689 43 1 -0.000044324 0.000010400 0.000006804 44 1 -0.000110122 0.000067085 -0.000061062 45 1 0.000077164 -0.000047027 0.000052126 46 1 0.000024062 0.000054457 0.000006134 47 1 -0.000024246 -0.000065706 0.000007611 48 1 0.000001975 -0.000012398 -0.000012243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000482054 RMS 0.000114262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000476773 RMS 0.000087199 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 10 11 12 13 14 15 16 17 18 20 19 21 22 23 24 DE= -7.75D-05 DEPred=-7.54D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 1.0607D-01 3.3392D-01 Trust test= 1.03D+00 RLast= 1.11D-01 DXMaxT set to 1.06D-01 ITU= 1 -1 0 -1 -1 1 1 1 -1 1 1 -1 1 1 1 1 1 1 0 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00189 0.00245 0.00375 0.00659 0.00815 Eigenvalues --- 0.01068 0.01160 0.01218 0.01422 0.01618 Eigenvalues --- 0.01699 0.01810 0.01885 0.02035 0.02046 Eigenvalues --- 0.02120 0.02132 0.02139 0.02158 0.02174 Eigenvalues --- 0.02176 0.02197 0.02209 0.02213 0.02229 Eigenvalues --- 0.02231 0.02233 0.02251 0.02255 0.02262 Eigenvalues --- 0.02316 0.02383 0.02465 0.02970 0.03128 Eigenvalues --- 0.03469 0.04303 0.04639 0.05046 0.05112 Eigenvalues --- 0.05437 0.05599 0.05635 0.05819 0.06319 Eigenvalues --- 0.06868 0.07270 0.08424 0.09570 0.12464 Eigenvalues --- 0.15513 0.15726 0.15968 0.15983 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16007 Eigenvalues --- 0.16026 0.16040 0.16115 0.16295 0.16883 Eigenvalues --- 0.18721 0.19568 0.20373 0.22006 0.22126 Eigenvalues --- 0.22376 0.22876 0.23386 0.23528 0.23773 Eigenvalues --- 0.24190 0.24569 0.24939 0.24982 0.24994 Eigenvalues --- 0.25093 0.25232 0.25558 0.25689 0.26862 Eigenvalues --- 0.28855 0.29503 0.29543 0.30103 0.31556 Eigenvalues --- 0.32468 0.33497 0.34325 0.34488 0.34548 Eigenvalues --- 0.34572 0.34676 0.35086 0.35265 0.35380 Eigenvalues --- 0.35393 0.35439 0.35462 0.35510 0.35551 Eigenvalues --- 0.35773 0.35937 0.35987 0.36429 0.37351 Eigenvalues --- 0.38022 0.39002 0.41440 0.41992 0.42278 Eigenvalues --- 0.43162 0.43748 0.44993 0.45177 0.46249 Eigenvalues --- 0.46571 0.46749 0.46884 0.47181 0.47699 Eigenvalues --- 0.47902 0.48401 0.49123 0.50125 0.51313 Eigenvalues --- 0.52236 0.53189 0.54021 0.55169 0.58491 Eigenvalues --- 0.62923 0.65300 1.22552 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 RFO step: Lambda=-1.16433718D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.84579 0.18303 -0.03223 0.00340 Iteration 1 RMS(Cart)= 0.00858051 RMS(Int)= 0.00001849 Iteration 2 RMS(Cart)= 0.00003404 RMS(Int)= 0.00000144 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29423 -0.00009 0.00005 -0.00029 -0.00024 3.29399 R2 3.23629 0.00006 -0.00003 0.00019 0.00016 3.23645 R3 2.57178 0.00011 -0.00014 0.00037 0.00024 2.57202 R4 2.54630 -0.00014 0.00033 -0.00045 -0.00012 2.54618 R5 2.66377 -0.00015 0.00030 -0.00026 0.00005 2.66381 R6 1.83996 0.00002 0.00014 -0.00010 0.00005 1.84001 R7 2.56765 0.00000 0.00006 -0.00008 -0.00002 2.56763 R8 2.55052 0.00000 -0.00014 0.00025 0.00011 2.55064 R9 2.73169 -0.00012 0.00013 -0.00026 -0.00014 2.73155 R10 2.50700 0.00004 -0.00001 0.00008 0.00006 2.50706 R11 2.56906 -0.00012 0.00003 -0.00024 -0.00021 2.56885 R12 2.49961 -0.00009 0.00011 -0.00032 -0.00021 2.49941 R13 2.47005 -0.00002 -0.00002 -0.00006 -0.00008 2.46997 R14 2.60578 -0.00000 0.00003 -0.00010 -0.00007 2.60571 R15 2.20953 -0.00025 0.00004 -0.00020 -0.00016 2.20937 R16 2.04344 0.00005 -0.00002 0.00010 0.00008 2.04352 R17 2.04427 0.00011 0.00000 0.00012 0.00012 2.04439 R18 2.93173 -0.00016 -0.00003 -0.00004 -0.00007 2.93166 R19 2.06328 0.00013 -0.00010 0.00037 0.00027 2.06355 R20 2.06460 0.00007 -0.00006 0.00018 0.00012 2.06472 R21 2.95779 -0.00018 -0.00027 -0.00127 -0.00154 2.95625 R22 2.87086 -0.00001 -0.00000 0.00024 0.00024 2.87110 R23 2.88678 0.00009 0.00000 0.00047 0.00048 2.88726 R24 2.83478 0.00007 0.00001 0.00008 0.00009 2.83487 R25 2.06831 0.00003 0.00007 0.00010 0.00017 2.06848 R26 2.06443 -0.00001 0.00001 0.00003 0.00004 2.06447 R27 2.06408 0.00006 0.00006 0.00006 0.00012 2.06420 R28 2.06552 0.00001 -0.00003 0.00005 0.00002 2.06554 R29 2.59906 -0.00005 -0.00002 -0.00001 -0.00004 2.59902 R30 2.04173 0.00001 -0.00004 0.00007 0.00003 2.04176 R31 2.76609 -0.00002 0.00008 -0.00016 -0.00008 2.76601 R32 2.69059 0.00019 0.00001 0.00032 0.00033 2.69092 R33 2.65361 -0.00012 -0.00002 -0.00016 -0.00017 2.65343 R34 2.65249 -0.00016 -0.00007 -0.00022 -0.00029 2.65220 R35 2.61446 -0.00001 0.00012 -0.00014 -0.00002 2.61444 R36 2.05119 0.00008 -0.00003 0.00020 0.00017 2.05136 R37 2.65419 -0.00013 -0.00010 -0.00011 -0.00021 2.65399 R38 2.04970 0.00003 -0.00005 0.00013 0.00008 2.04978 R39 2.65165 -0.00010 -0.00002 -0.00012 -0.00014 2.65151 R40 2.61711 0.00002 0.00012 -0.00008 0.00004 2.61715 R41 2.04995 0.00002 -0.00007 0.00011 0.00004 2.04999 R42 2.04955 -0.00000 -0.00002 0.00003 0.00001 2.04956 R43 2.63761 -0.00009 0.00003 -0.00017 -0.00014 2.63747 R44 2.63625 0.00011 0.00006 0.00008 0.00015 2.63640 R45 2.62042 -0.00001 -0.00007 0.00008 0.00001 2.62043 R46 2.04581 -0.00001 -0.00000 -0.00006 -0.00007 2.04574 R47 2.62060 -0.00008 -0.00010 -0.00006 -0.00016 2.62044 R48 2.62818 0.00007 0.00003 0.00013 0.00016 2.62834 R49 2.04803 -0.00002 -0.00001 -0.00004 -0.00005 2.04798 R50 2.61741 -0.00002 0.00002 -0.00009 -0.00007 2.61734 R51 2.04835 0.00003 -0.00001 0.00008 0.00007 2.04843 A1 1.55967 0.00003 -0.00012 0.00010 -0.00002 1.55965 A2 1.85632 -0.00004 -0.00028 -0.00024 -0.00052 1.85580 A3 1.91556 -0.00006 0.00018 -0.00028 -0.00009 1.91547 A4 2.12016 0.00048 -0.00041 0.00159 0.00119 2.12135 A5 2.24131 -0.00042 -0.00008 -0.00120 -0.00127 2.24003 A6 1.77425 0.00005 -0.00036 0.00034 -0.00002 1.77423 A7 1.77858 0.00009 -0.00032 0.00035 0.00003 1.77861 A8 1.95408 0.00010 0.00013 0.00005 0.00018 1.95426 A9 2.02377 -0.00008 0.00039 -0.00036 0.00004 2.02381 A10 2.11305 0.00007 -0.00018 0.00016 -0.00001 2.11304 A11 2.14634 0.00000 -0.00021 0.00016 -0.00005 2.14629 A12 1.93253 0.00000 0.00008 -0.00003 0.00005 1.93258 A13 2.13586 -0.00005 0.00014 -0.00002 0.00012 2.13598 A14 2.21454 0.00005 -0.00023 0.00011 -0.00012 2.21442 A15 1.97009 -0.00021 0.00015 -0.00007 0.00008 1.97017 A16 1.87737 0.00001 -0.00020 -0.00029 -0.00050 1.87687 A17 1.88590 0.00011 0.00005 0.00047 0.00052 1.88642 A18 1.93254 -0.00002 0.00012 -0.00035 -0.00023 1.93231 A19 1.90511 0.00010 0.00006 -0.00041 -0.00035 1.90477 A20 1.89067 0.00001 -0.00020 0.00072 0.00052 1.89119 A21 1.91801 0.00007 -0.00020 -0.00012 -0.00032 1.91769 A22 1.92512 0.00004 -0.00010 0.00075 0.00064 1.92576 A23 1.86513 -0.00013 0.00019 -0.00077 -0.00059 1.86454 A24 1.90226 0.00001 -0.00039 0.00036 -0.00003 1.90223 A25 1.92774 -0.00014 0.00052 -0.00031 0.00022 1.92796 A26 1.92553 0.00015 0.00001 0.00007 0.00008 1.92561 A27 1.93951 -0.00003 0.00021 0.00032 0.00053 1.94004 A28 1.92315 0.00035 0.00021 0.00168 0.00189 1.92504 A29 1.88019 -0.00012 -0.00002 -0.00049 -0.00051 1.87968 A30 1.92568 -0.00026 -0.00001 -0.00175 -0.00176 1.92392 A31 1.90514 0.00010 -0.00018 0.00008 -0.00010 1.90504 A32 1.88881 -0.00004 -0.00023 0.00017 -0.00005 1.88876 A33 1.92602 -0.00009 0.00024 -0.00092 -0.00068 1.92535 A34 1.93236 0.00006 -0.00005 0.00045 0.00040 1.93276 A35 1.93088 0.00003 -0.00015 0.00042 0.00027 1.93115 A36 1.89392 0.00001 -0.00001 0.00003 0.00002 1.89394 A37 1.89067 0.00001 0.00005 -0.00019 -0.00014 1.89053 A38 1.88880 -0.00002 -0.00008 0.00020 0.00013 1.88893 A39 1.98721 -0.00007 -0.00001 -0.00002 -0.00003 1.98718 A40 2.13999 -0.00005 -0.00060 0.00045 -0.00015 2.13984 A41 2.15599 0.00011 0.00060 -0.00043 0.00017 2.15616 A42 1.93208 -0.00000 0.00023 -0.00020 0.00003 1.93211 A43 2.10265 0.00000 -0.00003 0.00010 0.00007 2.10273 A44 2.24827 0.00000 -0.00021 0.00013 -0.00008 2.24818 A45 1.99170 -0.00006 -0.00024 0.00007 -0.00017 1.99153 A46 2.08845 0.00006 0.00029 -0.00003 0.00026 2.08871 A47 2.20301 -0.00000 -0.00004 -0.00005 -0.00009 2.20292 A48 2.11563 -0.00000 -0.00008 -0.00004 -0.00011 2.11552 A49 2.09668 0.00006 0.00018 0.00007 0.00025 2.09693 A50 2.07088 -0.00006 -0.00010 -0.00004 -0.00014 2.07074 A51 2.11114 0.00003 0.00007 0.00002 0.00008 2.11123 A52 2.09658 -0.00003 -0.00010 -0.00006 -0.00016 2.09641 A53 2.07541 -0.00000 0.00003 0.00004 0.00007 2.07548 A54 2.09218 0.00007 -0.00000 0.00021 0.00021 2.09240 A55 2.10051 0.00001 0.00002 0.00011 0.00013 2.10065 A56 2.09047 -0.00008 -0.00001 -0.00033 -0.00034 2.09013 A57 2.09596 0.00008 -0.00000 0.00017 0.00016 2.09612 A58 2.09805 0.00006 0.00002 0.00025 0.00028 2.09833 A59 2.08918 -0.00015 -0.00002 -0.00042 -0.00044 2.08874 A60 2.09251 0.00010 -0.00001 0.00035 0.00034 2.09285 A61 2.09026 -0.00008 -0.00001 -0.00027 -0.00028 2.08998 A62 2.10042 -0.00002 0.00002 -0.00008 -0.00006 2.10035 A63 2.11047 -0.00001 0.00007 -0.00013 -0.00006 2.11041 A64 2.07996 0.00001 0.00000 0.00015 0.00015 2.08011 A65 2.09275 0.00000 -0.00007 -0.00002 -0.00009 2.09266 A66 2.10598 -0.00025 -0.00009 -0.00042 -0.00051 2.10548 A67 2.13511 0.00020 0.00016 0.00020 0.00036 2.13547 A68 2.04189 0.00005 -0.00008 0.00020 0.00012 2.04201 A69 2.09235 -0.00000 -0.00001 -0.00006 -0.00007 2.09228 A70 2.08959 -0.00003 0.00011 -0.00019 -0.00008 2.08952 A71 2.10123 0.00004 -0.00010 0.00025 0.00015 2.10138 A72 2.06953 0.00003 -0.00014 0.00018 0.00004 2.06957 A73 2.07496 -0.00005 -0.00002 -0.00014 -0.00015 2.07481 A74 2.13870 0.00002 0.00015 -0.00004 0.00011 2.13881 A75 2.06234 -0.00001 -0.00012 0.00004 -0.00009 2.06226 A76 2.10040 -0.00000 0.00017 -0.00013 0.00004 2.10044 A77 2.12043 0.00002 -0.00005 0.00010 0.00005 2.12048 A78 2.07965 0.00003 0.00005 0.00004 0.00009 2.07974 A79 2.12027 0.00001 -0.00012 0.00017 0.00005 2.12031 A80 2.08326 -0.00004 0.00007 -0.00021 -0.00014 2.08312 A81 2.07694 0.00018 0.00000 0.00034 0.00034 2.07729 A82 2.05454 -0.00009 -0.00003 -0.00014 -0.00017 2.05437 A83 2.15142 -0.00009 0.00001 -0.00017 -0.00016 2.15125 A84 3.14144 -0.00006 0.00084 0.00045 0.00129 3.14273 A85 3.14230 -0.00001 0.00260 -0.00657 -0.00397 3.13834 D1 0.00041 -0.00002 0.00242 -0.00255 -0.00013 0.00028 D2 3.14154 -0.00005 -0.00074 -0.00313 -0.00387 3.13767 D3 0.00420 0.00001 -0.00185 0.00214 0.00029 0.00449 D4 -3.11871 -0.00001 -0.00143 0.00060 -0.00083 -3.11954 D5 1.21506 0.00013 -0.00253 0.00322 0.00069 1.21576 D6 -0.88266 0.00005 -0.00184 0.00237 0.00053 -0.88213 D7 -2.97605 -0.00008 -0.00190 0.00233 0.00042 -2.97562 D8 0.01130 -0.00005 0.00175 -0.00302 -0.00127 0.01003 D9 3.04334 -0.00011 -0.00068 -0.00221 -0.00290 3.04045 D10 -0.01323 0.00001 -0.00049 0.00025 -0.00024 -0.01347 D11 -3.13222 -0.00011 0.00018 -0.00276 -0.00258 -3.13480 D12 -3.03553 0.00000 0.00220 -0.00087 0.00132 -3.03421 D13 0.12866 -0.00012 0.00286 -0.00387 -0.00101 0.12765 D14 -1.34959 -0.00010 0.00067 0.00133 0.00200 -1.34759 D15 2.79653 0.00004 0.00057 0.00202 0.00259 2.79912 D16 0.75887 -0.00003 0.00088 0.00109 0.00197 0.76084 D17 1.66029 -0.00014 -0.00225 0.00241 0.00017 1.66046 D18 -0.47677 0.00001 -0.00235 0.00311 0.00075 -0.47602 D19 -2.51443 -0.00007 -0.00204 0.00218 0.00014 -2.51429 D20 -0.00629 0.00008 -0.00257 0.00501 0.00245 -0.00384 D21 3.12728 -0.00001 -0.00042 0.00001 -0.00042 3.12686 D22 -0.00120 -0.00008 0.00231 -0.00492 -0.00261 -0.00381 D23 -3.13460 0.00002 0.00013 0.00019 0.00032 -3.13428 D24 0.00856 0.00004 -0.00099 0.00259 0.00159 0.01015 D25 3.12628 0.00016 -0.00169 0.00576 0.00407 3.13035 D26 -0.00492 0.00002 -0.00228 0.00220 -0.00008 -0.00500 D27 3.13713 0.00005 0.00092 0.00279 0.00371 3.14084 D28 0.00834 -0.00001 0.00082 -0.00051 0.00031 0.00865 D29 -3.14050 -0.00002 0.00154 -0.00169 -0.00015 -3.14065 D30 1.21643 0.00003 0.00230 0.00408 0.00639 1.22282 D31 -2.95523 0.00013 0.00180 0.00516 0.00696 -2.94827 D32 -0.83712 0.00023 0.00189 0.00529 0.00717 -0.82995 D33 -2.96090 -0.00012 0.00223 0.00341 0.00564 -2.95526 D34 -0.84937 -0.00002 0.00173 0.00448 0.00621 -0.84316 D35 1.26874 0.00008 0.00181 0.00461 0.00642 1.27516 D36 -0.88104 -0.00005 0.00210 0.00382 0.00592 -0.87513 D37 1.23048 0.00005 0.00159 0.00489 0.00649 1.23697 D38 -2.93459 0.00015 0.00168 0.00503 0.00670 -2.92789 D39 -0.99054 0.00011 -0.00023 -0.00047 -0.00070 -0.99124 D40 1.14948 -0.00000 0.00004 -0.00131 -0.00126 1.14822 D41 -3.07668 0.00007 -0.00012 -0.00045 -0.00057 -3.07726 D42 -3.09771 -0.00001 0.00033 -0.00101 -0.00068 -3.09839 D43 -0.95769 -0.00012 0.00061 -0.00185 -0.00124 -0.95894 D44 1.09933 -0.00005 0.00044 -0.00099 -0.00055 1.09878 D45 1.06602 0.00007 -0.00006 -0.00091 -0.00097 1.06504 D46 -3.07715 -0.00004 0.00021 -0.00175 -0.00154 -3.07869 D47 -1.02013 0.00003 0.00004 -0.00089 -0.00085 -1.02098 D48 0.01763 0.00007 -0.00079 0.00114 0.00034 0.01797 D49 -3.10202 0.00014 -0.00063 0.00252 0.00189 -3.10012 D50 2.10343 -0.00000 -0.00063 0.00036 -0.00028 2.10315 D51 -1.01621 0.00007 -0.00047 0.00174 0.00127 -1.01494 D52 -2.07550 0.00001 -0.00078 0.00066 -0.00012 -2.07563 D53 1.08804 0.00008 -0.00062 0.00204 0.00142 1.08946 D54 1.02672 0.00009 0.00077 -0.00422 -0.00345 1.02327 D55 3.12386 0.00009 0.00088 -0.00449 -0.00361 3.12025 D56 -1.06541 0.00012 0.00065 -0.00366 -0.00302 -1.06843 D57 -1.11184 -0.00015 0.00037 -0.00536 -0.00499 -1.11683 D58 0.98531 -0.00016 0.00048 -0.00563 -0.00516 0.98015 D59 3.07922 -0.00012 0.00025 -0.00480 -0.00456 3.07466 D60 3.09791 -0.00001 0.00076 -0.00457 -0.00381 3.09410 D61 -1.08812 -0.00001 0.00087 -0.00485 -0.00398 -1.09210 D62 1.00579 0.00002 0.00064 -0.00402 -0.00338 1.00241 D63 2.27096 0.00002 0.00939 0.00213 0.01152 2.28248 D64 -0.87113 -0.00002 0.00592 0.00149 0.00741 -0.86372 D65 -1.86409 0.00004 0.00979 0.00248 0.01228 -1.85181 D66 1.27700 0.00000 0.00632 0.00185 0.00817 1.28516 D67 0.21927 -0.00001 0.00943 0.00166 0.01110 0.23037 D68 -2.92283 -0.00005 0.00596 0.00103 0.00698 -2.91584 D69 -0.00792 -0.00001 0.00101 -0.00142 -0.00040 -0.00833 D70 3.14148 0.00001 0.00023 -0.00013 0.00010 3.14157 D71 3.11300 0.00002 0.00056 0.00029 0.00084 3.11384 D72 -0.02078 0.00003 -0.00023 0.00157 0.00134 -0.01944 D73 2.99599 0.00004 -0.00237 0.00076 -0.00161 2.99438 D74 -0.14552 0.00003 -0.00200 -0.00026 -0.00226 -0.14778 D75 -0.15381 0.00003 -0.00155 -0.00059 -0.00213 -0.15594 D76 2.98787 0.00001 -0.00118 -0.00160 -0.00279 2.98509 D77 3.13692 -0.00001 0.00030 -0.00109 -0.00080 3.13612 D78 -0.01647 -0.00001 0.00010 -0.00128 -0.00117 -0.01765 D79 -0.00476 0.00000 -0.00006 -0.00009 -0.00016 -0.00492 D80 3.12503 0.00000 -0.00026 -0.00027 -0.00053 3.12450 D81 -3.13864 0.00002 -0.00031 0.00125 0.00094 -3.13770 D82 -0.00296 0.00001 -0.00019 0.00092 0.00073 -0.00224 D83 0.00304 0.00000 0.00005 0.00026 0.00031 0.00335 D84 3.13872 -0.00001 0.00016 -0.00007 0.00009 3.13881 D85 0.00326 -0.00001 0.00012 -0.00032 -0.00021 0.00305 D86 3.13904 -0.00000 -0.00017 0.00008 -0.00009 3.13895 D87 -3.12668 -0.00001 0.00031 -0.00015 0.00016 -3.12652 D88 0.00911 0.00000 0.00002 0.00026 0.00028 0.00939 D89 3.13984 0.00001 -0.00044 0.00090 0.00046 3.14029 D90 0.00003 0.00001 -0.00015 0.00058 0.00042 0.00046 D91 0.00401 0.00000 -0.00015 0.00049 0.00034 0.00435 D92 -3.13579 0.00000 0.00013 0.00017 0.00030 -3.13548 D93 -3.14153 -0.00000 0.00043 -0.00073 -0.00031 3.14135 D94 0.00204 -0.00000 0.00029 -0.00053 -0.00024 0.00181 D95 -0.00173 -0.00000 0.00014 -0.00041 -0.00027 -0.00200 D96 -3.14134 -0.00000 0.00001 -0.00021 -0.00020 -3.14154 D97 0.00016 -0.00000 -0.00009 -0.00000 -0.00009 0.00006 D98 -3.13548 0.00001 -0.00020 0.00033 0.00012 -3.13535 D99 3.13976 -0.00000 0.00004 -0.00021 -0.00017 3.13959 D100 0.00413 0.00000 -0.00007 0.00012 0.00005 0.00418 D101 -3.12651 0.00004 0.00003 0.00122 0.00124 -3.12526 D102 0.01175 0.00003 0.00009 0.00054 0.00064 0.01239 D103 -0.00573 -0.00003 -0.00012 -0.00010 -0.00022 -0.00595 D104 3.13253 -0.00004 -0.00006 -0.00077 -0.00083 3.13171 D105 0.01106 -0.00002 0.00088 -0.00260 -0.00172 0.00934 D106 3.12636 -0.00005 0.00002 -0.00122 -0.00120 3.12516 D107 -3.10934 0.00006 0.00104 -0.00126 -0.00022 -3.10956 D108 0.00596 0.00002 0.00018 0.00012 0.00031 0.00626 D109 -3.14089 0.00001 0.00015 -0.00034 -0.00019 -3.14108 D110 0.00066 0.00002 -0.00008 0.00020 0.00011 0.00077 D111 0.00405 0.00002 0.00008 0.00034 0.00042 0.00447 D112 -3.13758 0.00003 -0.00015 0.00088 0.00073 -3.13686 D113 -3.13711 0.00001 0.00001 0.00023 0.00023 -3.13688 D114 -0.00089 0.00000 -0.00022 0.00064 0.00043 -0.00046 D115 0.00453 -0.00000 0.00024 -0.00031 -0.00007 0.00445 D116 3.14075 -0.00001 0.00001 0.00011 0.00012 3.14087 D117 -0.00435 -0.00001 -0.00018 0.00032 0.00015 -0.00421 D118 3.13152 -0.00001 -0.00046 0.00079 0.00033 3.13185 D119 -3.14051 0.00000 0.00005 -0.00010 -0.00005 -3.14056 D120 -0.00464 -0.00000 -0.00023 0.00037 0.00013 -0.00451 D121 3.11473 -0.00004 -0.00088 0.00113 0.00025 3.11498 D122 -0.00089 -0.00001 -0.00003 -0.00024 -0.00027 -0.00116 D123 -0.02127 -0.00003 -0.00060 0.00067 0.00007 -0.02120 D124 -3.13688 -0.00000 0.00025 -0.00070 -0.00045 -3.13733 Item Value Threshold Converged? Maximum Force 0.000477 0.000002 NO RMS Force 0.000087 0.000001 NO Maximum Displacement 0.060107 0.000006 NO RMS Displacement 0.008574 0.000004 NO Predicted change in Energy=-5.825320D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.891934 8.106570 6.727891 2 9 0 -1.802370 10.943297 3.000912 3 9 0 2.388858 9.354277 -0.060492 4 8 0 1.185686 8.321201 4.461958 5 7 0 1.088189 11.286481 4.958371 6 7 0 2.378072 11.053457 5.316209 7 7 0 2.207696 12.980131 4.113903 8 7 0 -0.461889 7.304092 6.526158 9 7 0 3.548920 3.968545 12.097916 10 6 0 2.996749 12.100172 4.785448 11 6 0 1.013139 12.426426 4.239560 12 6 0 0.044408 10.321667 5.221151 13 6 0 0.057492 9.132430 4.225018 14 6 0 -1.256381 8.302709 4.405539 15 6 0 -1.267451 7.080961 3.488154 16 6 0 -1.411651 7.878711 5.836119 17 6 0 -2.158074 7.380281 8.094326 18 6 0 -0.861416 7.017178 7.814326 19 6 0 2.795252 4.486907 11.369775 20 6 0 0.074156 6.371343 8.736310 21 6 0 -0.232573 6.222540 10.098431 22 6 0 0.652781 5.605504 10.964168 23 6 0 1.879933 5.121322 10.482414 24 6 0 2.199530 5.267883 9.124065 25 6 0 1.304357 5.885689 8.266727 26 6 0 0.170876 9.637292 2.796524 27 6 0 1.244103 9.255146 1.990236 28 6 0 1.342347 9.740739 0.695088 29 6 0 0.406608 10.606972 0.150198 30 6 0 -0.664545 11.000695 0.945241 31 6 0 -0.759834 10.514052 2.238462 32 1 0 4.063703 12.234546 4.899224 33 1 0 0.076802 12.808485 3.855248 34 1 0 1.031563 7.880760 5.316554 35 1 0 -2.098506 8.952802 4.147969 36 1 0 -2.716032 7.246775 9.009876 37 1 0 -1.170453 6.603567 10.490323 38 1 0 0.406834 5.497980 12.015128 39 1 0 3.147071 4.894275 8.750707 40 1 0 1.549086 5.993693 7.215654 41 1 0 1.997287 8.583501 2.382078 42 1 0 0.518854 10.965216 -0.866445 43 1 0 -1.422212 11.682872 0.577019 44 1 0 -0.910272 10.850112 5.179230 45 1 0 0.182477 9.940530 6.235769 46 1 0 -0.406127 6.442162 3.696829 47 1 0 -2.177553 6.495068 3.635206 48 1 0 -1.222914 7.385997 2.439487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.808798 0.000000 3 F 8.690552 5.428036 0.000000 4 O 4.669851 4.235389 4.792434 0.000000 5 N 5.392997 3.507814 5.533005 3.008125 0.000000 6 N 6.200803 4.780045 5.638816 3.101088 1.358729 7 N 7.522683 4.633366 5.532199 4.782392 2.198834 8 N 2.567058 5.240998 7.464180 2.830183 4.551936 9 N 9.351204 12.650650 13.348361 9.101557 10.515725 10 C 7.375536 5.249236 5.602911 4.203001 2.081969 11 C 6.332657 3.414822 5.460875 4.114864 1.349739 12 C 3.974798 2.954061 5.859014 2.425026 1.445476 13 C 4.001984 2.869976 4.883655 1.409629 2.498015 14 C 2.847248 3.040359 5.859949 2.442789 3.834779 15 C 3.766525 3.929526 5.579378 2.916226 5.039542 16 C 1.743105 4.193179 7.168765 2.971578 4.316542 17 C 1.712656 6.226112 9.543181 5.025948 5.969157 18 C 2.547572 6.282417 8.833973 4.138777 5.494033 19 C 8.184933 11.526533 12.430103 8.062906 9.500230 20 C 3.980258 7.570925 9.572851 4.827788 6.281694 21 C 4.688530 8.667444 10.949128 6.179455 7.335403 22 C 6.063529 9.896122 11.773291 7.066663 8.278446 23 C 6.766009 10.169938 11.372326 6.853255 8.315714 24 C 6.302603 9.258430 10.054380 5.664439 7.403487 25 C 4.990910 7.934731 9.085694 4.519078 6.337232 26 C 5.213403 2.375105 3.627958 2.352787 2.869646 27 C 6.393074 3.626612 2.350698 2.642929 3.600063 28 C 7.549461 4.080713 1.347382 4.028516 4.541971 29 C 7.771643 3.622053 2.354347 4.941962 4.903551 30 C 6.839317 2.350260 3.611850 4.792738 4.388504 31 C 5.522390 1.361052 4.067497 3.679345 3.377831 32 H 8.292472 6.299344 5.974935 4.877340 3.123461 33 H 6.258872 2.782104 5.710532 4.661914 2.134545 34 H 4.175727 4.772055 5.738129 0.973692 3.424972 35 H 2.828716 2.316356 6.165125 3.359081 4.032101 36 H 2.444922 7.113839 10.619465 6.087803 6.870663 37 H 4.402092 8.678932 11.469735 6.696480 7.591683 38 H 6.755849 10.760491 12.830435 8.101085 9.152531 39 H 7.133037 9.702978 9.904734 5.829599 7.712400 40 H 4.942148 7.314020 8.058601 3.623837 5.772466 41 H 6.558814 4.515417 2.591056 2.247977 3.843156 42 H 8.802231 4.510544 2.596459 5.985596 5.861385 43 H 7.265207 2.562566 4.511434 5.761485 5.065124 44 H 3.721875 2.355757 6.369966 3.361980 2.057437 45 H 3.613530 3.925488 6.697367 2.602895 2.064859 46 H 4.258735 4.763823 5.514510 2.578775 5.224165 47 H 3.559772 4.508861 6.533404 3.915311 5.947561 48 H 4.657817 3.647650 4.813411 3.281211 5.186497 6 7 8 9 10 6 N 0.000000 7 N 2.277420 0.000000 8 N 4.856654 6.720348 0.000000 9 N 9.877166 12.114125 7.632624 0.000000 10 C 1.326681 1.359377 6.163979 10.949906 0.000000 11 C 2.215234 1.322629 5.800219 11.820308 2.083062 12 C 2.447558 3.601839 3.326430 9.996682 3.474081 13 C 3.204081 4.409142 2.984597 10.041827 4.214357 14 C 4.648137 5.827792 2.474970 10.052291 5.714383 15 C 5.693184 6.875203 3.150902 10.344688 6.712589 16 C 4.971047 6.487695 1.307053 8.894198 6.193434 17 C 6.464269 8.140149 2.311276 7.761344 7.732932 18 C 5.746862 7.659595 1.378883 6.862533 7.063737 19 C 8.940877 11.186052 6.481213 1.169147 10.067561 20 C 6.239176 8.342346 2.458076 5.398871 7.547871 21 C 7.281681 9.350643 3.739449 4.835093 8.555868 22 C 8.034690 10.184744 4.880945 3.514633 9.265607 23 C 7.882135 10.120585 5.089261 2.593117 9.077834 24 C 6.928529 9.196769 4.240097 3.514672 8.132610 25 C 6.046838 8.270011 2.856759 4.836477 7.321427 26 C 3.636763 4.130218 4.444591 11.404462 4.243484 27 C 3.947392 4.394768 5.224137 11.637247 4.356507 28 C 4.914338 4.788611 6.572206 12.969644 5.003501 29 C 5.547404 4.958504 7.232992 14.024649 5.515797 30 C 5.325943 4.712575 6.697207 13.841480 5.418590 31 C 4.428311 4.290113 5.364415 12.594358 4.807789 32 H 2.100047 2.148811 6.887472 10.973282 1.081384 33 H 3.241971 2.153387 6.141847 12.575441 3.145325 34 H 3.446605 5.369659 2.006512 8.223708 4.684812 35 H 5.081071 5.896094 3.324537 10.951616 6.022785 36 H 7.354175 9.004722 3.354594 7.715724 8.604483 37 H 7.691879 9.629704 4.087469 5.639164 8.951192 38 H 8.923263 11.029735 5.843417 3.495530 10.127432 39 H 7.093847 9.368215 4.876519 3.496035 8.226229 40 H 5.467752 7.672349 2.497313 5.651286 6.729838 41 H 3.854193 4.730100 4.985763 10.867515 4.375167 42 H 6.456755 5.631691 8.307603 15.040257 6.274709 43 H 6.107229 5.231507 7.449039 14.729360 6.116554 44 H 3.297472 3.923472 3.819623 10.728866 4.120987 45 H 2.627705 4.224098 2.729531 9.020106 3.832442 46 H 5.624784 7.053443 2.958232 9.609341 6.691617 47 H 6.660210 7.843189 3.457691 10.525839 7.714509 48 H 5.890067 6.772525 4.157733 11.301974 6.747780 11 12 13 14 15 11 C 0.000000 12 C 2.516341 0.000000 13 C 3.429852 1.551366 0.000000 14 C 4.709916 2.536428 1.564381 0.000000 15 C 5.860008 3.902106 2.550876 1.527870 0.000000 16 C 5.395398 2.909695 2.515122 1.500148 2.483977 17 C 7.097844 4.664526 4.790647 3.907821 4.701023 18 C 6.749287 4.297060 4.266359 3.664481 4.345653 19 C 10.819051 8.911629 8.951188 8.914968 9.238756 20 C 7.600427 5.287938 5.289201 4.925047 5.463206 21 C 8.623594 6.377101 6.561142 6.146894 6.745637 22 C 9.585154 7.456175 7.629529 7.344074 7.858438 23 C 9.648270 7.621918 7.652796 7.542288 7.916179 24 C 8.747037 6.739289 6.597251 6.589232 6.860809 25 C 7.686620 5.526382 5.332111 5.225719 5.556765 26 C 3.251312 2.522535 1.519321 2.531226 3.013630 27 C 3.894845 3.607706 2.533249 3.604614 3.644001 28 C 4.459213 4.744194 3.805430 4.752764 4.656896 29 C 4.516766 5.091872 4.347449 5.116941 5.135872 30 C 3.962306 4.387152 3.843005 4.427534 4.711074 31 C 3.287096 3.095198 2.554076 3.135732 3.688565 32 H 3.126966 4.462900 5.111497 6.633729 7.547964 33 H 1.081846 2.837430 3.694656 4.730984 5.894600 34 H 4.671545 2.634692 1.925342 2.498535 3.044371 35 H 4.664417 2.759999 2.164840 1.094595 2.151696 36 H 7.968150 5.606195 5.843201 4.944238 5.710980 37 H 8.817358 6.562342 6.867099 6.318154 7.019095 38 H 10.432183 8.340110 8.603318 8.278807 8.832800 39 H 9.035343 7.179197 6.927433 7.063165 7.208611 40 H 7.108054 4.997345 4.584804 4.593359 4.796800 41 H 4.380281 3.859442 2.731402 3.841822 3.760259 42 H 5.333923 6.139876 5.430926 6.167189 6.102529 43 H 4.460719 5.056858 4.690647 5.109850 5.447590 44 H 2.658431 1.091983 2.190324 2.684706 4.146542 45 H 3.294621 1.092601 2.170661 2.846491 4.222418 46 H 6.174163 4.192505 2.780552 2.164910 1.092469 47 H 6.762157 4.700552 3.506991 2.170147 1.092328 48 H 5.800528 4.238150 2.806704 2.169526 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.430036 0.000000 18 C 2.226724 1.375342 0.000000 19 C 7.734578 6.605726 5.693391 0.000000 20 C 3.590388 2.532380 1.463711 4.229728 0.000000 21 C 4.722333 3.010707 2.498805 3.714359 1.404136 22 C 5.977142 4.391666 3.769232 2.450706 2.425832 23 C 6.326593 5.206857 4.269421 1.423973 2.805755 24 C 5.537837 4.950889 3.760962 2.451126 2.425942 25 C 4.154117 3.775176 2.485056 3.715947 1.403482 26 C 3.851771 6.211667 5.754040 10.339944 6.779148 27 C 4.872209 7.235318 6.584963 10.635691 7.429308 28 C 6.122243 8.519004 7.934602 11.985934 8.810358 29 C 6.563473 8.949765 8.557650 13.001527 9.579792 30 C 5.850269 8.151530 7.943016 12.769908 9.092709 31 C 4.506997 6.787248 6.582455 11.504172 7.751104 32 H 7.059077 8.513698 7.744388 10.173638 8.063304 33 H 5.517428 7.240845 7.077697 11.537190 8.078464 34 H 2.497848 4.259141 3.250848 7.160330 3.858718 35 H 2.115489 4.248541 4.326571 9.800386 5.695373 36 H 3.489052 1.080450 2.218480 6.600018 2.937068 37 H 4.831747 2.705455 2.725351 4.580447 2.163225 38 H 6.866944 5.049208 4.643614 2.672693 3.409411 39 H 6.179290 5.895390 4.631576 2.673806 3.409508 40 H 3.771256 4.054346 2.686345 4.591302 2.151844 41 H 4.903875 7.165510 6.335209 9.909467 6.997739 42 H 7.627433 10.015643 9.635764 14.031235 10.654311 43 H 6.490754 8.692737 8.629126 13.640106 9.850152 44 H 3.084170 4.700480 4.651613 9.619986 5.803559 45 H 2.636676 3.935389 3.482463 7.932630 4.359305 46 H 2.766101 4.825698 4.182310 8.540840 5.062812 47 H 2.710184 4.546178 4.412467 9.411964 5.577345 48 H 3.437368 5.731645 5.399593 10.212757 6.508602 21 22 23 24 25 21 C 0.000000 22 C 1.383505 0.000000 23 C 2.413049 1.404429 0.000000 24 C 2.788528 2.427426 1.403116 0.000000 25 C 2.414697 2.789129 2.413466 1.384936 0.000000 26 C 8.071007 9.121291 9.076771 7.952670 6.729222 27 C 8.781805 9.705719 9.466249 8.228160 7.123988 28 C 10.162724 11.091874 10.836041 9.580650 8.496621 29 C 10.890323 11.917098 11.790578 10.594844 9.432630 30 C 10.334324 11.455231 11.489085 10.390439 9.145710 31 C 8.970741 10.110750 10.198660 9.148314 7.875443 32 H 9.035151 9.610521 9.302624 8.358158 7.698185 33 H 9.080073 10.136638 10.308399 9.440715 8.300189 34 H 5.216712 6.100476 5.917799 4.763236 3.571869 35 H 6.807646 8.076791 8.404369 7.537458 6.160424 36 H 2.898547 4.226337 5.273406 5.300170 4.309100 37 H 1.085532 2.131863 3.391455 3.873952 3.403588 38 H 2.146522 1.084698 2.158959 3.409539 3.873807 39 H 3.873325 3.409800 2.157777 1.084810 2.147728 40 H 3.396628 3.873681 3.397383 2.142874 1.084579 41 H 8.371889 9.183051 8.809989 7.515891 6.510564 42 H 11.970218 12.988758 12.837455 11.623019 10.480145 43 H 11.040278 12.211996 12.331868 11.283665 10.008652 44 H 6.787653 7.963325 8.290238 7.509586 6.251617 45 H 5.377349 6.432060 6.643804 5.851871 4.671739 46 H 6.407719 7.391583 7.281130 6.133781 4.911149 47 H 6.755035 7.906693 8.076797 7.126880 5.826322 48 H 7.809855 8.908342 8.913197 7.802763 6.526465 26 27 28 29 30 26 C 0.000000 27 C 1.395690 0.000000 28 C 2.408127 1.386673 0.000000 29 C 2.828231 2.431989 1.386677 0.000000 30 C 2.446231 2.789604 2.382789 1.390856 0.000000 31 C 1.395121 2.379542 2.720144 2.393756 1.385035 32 H 5.130417 5.028835 5.594606 6.211006 6.285913 33 H 3.344579 4.179363 4.582498 4.322364 3.505117 34 H 3.190100 3.605343 4.991398 5.874864 5.631976 35 H 2.728558 3.990020 4.937885 4.999405 4.062952 36 H 7.256346 8.306116 9.582588 9.976758 9.129012 37 H 8.378377 9.225640 10.587854 11.199668 10.521373 38 H 10.108029 10.738518 12.125160 12.918141 12.408470 39 H 8.173509 8.266950 9.572787 10.682406 10.618008 40 H 5.891009 6.167259 7.523355 8.515179 8.323960 41 H 2.148957 1.082559 2.148041 3.406755 3.872038 42 H 3.911753 3.407485 2.148458 1.083744 2.164231 43 H 3.412994 3.873018 3.380623 2.164330 1.083980 44 H 2.883939 4.165924 5.139312 5.204272 4.243786 45 H 3.452607 4.429599 5.664306 6.126055 5.461784 46 H 3.369323 3.680842 4.790430 5.530350 5.330876 47 H 4.011494 4.693792 5.618574 5.977535 5.461298 48 H 2.671789 3.127574 3.894651 4.274444 3.951024 31 32 33 34 35 31 C 0.000000 32 H 5.771158 0.000000 33 H 2.928887 4.161091 0.000000 34 H 4.429219 5.321981 5.227758 0.000000 35 H 2.806378 7.021898 4.436659 3.508874 0.000000 36 H 7.768774 9.366969 8.081010 5.299720 5.189413 37 H 9.140772 9.506035 9.169563 5.766107 6.826833 38 H 11.050126 10.458972 10.960659 7.137144 8.950124 39 H 9.447494 8.339887 9.799327 5.018753 8.072975 40 H 7.108952 7.115995 7.739596 2.726799 5.609987 41 H 3.368882 4.892466 4.869187 3.168220 4.475520 42 H 3.388073 6.886225 5.087969 6.928651 6.003726 43 H 2.136651 7.005788 3.776351 6.552881 4.545584 44 H 2.963728 5.170637 2.561731 3.550582 2.464789 45 H 4.146726 4.702422 3.728701 2.410095 3.246136 46 H 4.339611 7.414637 6.386578 2.600005 3.061207 47 H 4.484757 8.572784 6.707441 3.878853 2.511898 48 H 3.168530 7.583340 5.753001 3.688492 2.477993 36 37 38 39 40 36 H 0.000000 37 H 2.234783 0.000000 38 H 4.673555 2.456662 0.000000 39 H 6.322769 4.958726 4.304626 0.000000 40 H 4.793816 4.300151 4.958369 2.473594 0.000000 41 H 8.241961 8.927394 10.239416 7.449284 5.501950 42 H 11.037799 12.282261 13.994218 11.672766 9.544514 43 H 9.615924 11.141648 13.131209 11.566010 9.234005 44 H 5.560454 6.805039 8.781207 8.042977 5.812080 45 H 4.832529 5.573776 7.292982 6.370120 4.290142 46 H 5.849062 6.838261 8.411093 6.368898 4.050446 47 H 5.453632 6.929550 8.825891 7.555298 5.192189 48 H 6.739346 8.088938 9.895130 8.070746 5.695109 41 42 43 44 45 41 H 0.000000 42 H 4.290831 0.000000 43 H 4.955534 2.523164 0.000000 44 H 4.627687 6.213359 4.704882 0.000000 45 H 4.470571 7.183632 6.134511 1.771359 0.000000 46 H 3.477111 6.491308 6.183096 4.677787 4.362482 47 H 4.833340 6.893308 6.069296 4.791285 4.919744 48 H 3.436133 5.174336 4.687392 4.427643 4.786702 46 47 48 46 H 0.000000 47 H 1.773287 0.000000 48 H 1.771686 1.770546 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): 0.2418354 0.0697082 0.0645962 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 3124.6480283149 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-12668.chk" B after Tr= 0.005686 -0.002559 0.001897 Rot= 1.000000 0.000077 0.000092 -0.000115 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= 39945603. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 755. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1275 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 755. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2438 2166. Error on total polarization charges = 0.00863 SCF Done: E(RM06L) = -1795.28593199 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000020295 0.000005370 -0.000014995 2 9 -0.000001284 0.000054575 0.000058473 3 9 -0.000070255 0.000020207 0.000027100 4 8 0.000042645 0.000095908 -0.000043379 5 7 -0.000005451 -0.000158858 0.000036275 6 7 -0.000036417 0.000049390 -0.000188064 7 7 0.000021855 -0.000197625 -0.000099197 8 7 -0.000068322 -0.000004946 0.000016144 9 7 -0.000156395 -0.000084045 -0.000015028 10 6 0.000086168 0.000100301 0.000152080 11 6 -0.000030235 0.000164513 0.000137358 12 6 0.000001682 0.000085371 0.000009055 13 6 -0.000142183 -0.000167927 -0.000009889 14 6 0.000167903 0.000102059 0.000061167 15 6 -0.000038446 -0.000045795 -0.000021356 16 6 -0.000035207 -0.000017365 -0.000005820 17 6 0.000039013 -0.000034041 0.000009486 18 6 -0.000010099 -0.000003345 0.000036866 19 6 0.000314932 0.000165405 -0.000006343 20 6 0.000003515 -0.000007960 -0.000000914 21 6 0.000039965 -0.000025239 -0.000019162 22 6 -0.000015887 0.000009893 -0.000087775 23 6 -0.000113383 -0.000088139 0.000045128 24 6 -0.000053409 -0.000002808 0.000018560 25 6 -0.000005039 0.000040180 0.000026568 26 6 0.000010282 -0.000009433 -0.000069187 27 6 0.000006748 0.000013106 0.000040482 28 6 0.000052965 -0.000016703 -0.000042411 29 6 0.000013669 0.000009134 -0.000006969 30 6 0.000017328 0.000002898 0.000003162 31 6 0.000028708 -0.000033601 0.000002768 32 1 0.000024369 0.000028144 0.000001802 33 1 -0.000041838 -0.000069123 -0.000071342 34 1 -0.000018448 -0.000025996 -0.000008540 35 1 -0.000000746 0.000002208 0.000004250 36 1 -0.000001136 0.000023499 0.000007004 37 1 -0.000015279 -0.000000356 0.000007760 38 1 0.000007536 -0.000010029 0.000010363 39 1 0.000010886 -0.000008099 0.000001855 40 1 0.000007535 -0.000004753 0.000004288 41 1 -0.000005729 0.000016951 0.000010786 42 1 0.000005219 0.000001627 0.000005295 43 1 -0.000016120 0.000005132 0.000007657 44 1 -0.000063160 0.000043157 -0.000041307 45 1 0.000015091 -0.000023383 0.000009251 46 1 0.000011308 0.000021882 0.000003806 47 1 -0.000000630 -0.000016434 0.000002735 48 1 -0.000004520 -0.000004909 -0.000005846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314932 RMS 0.000063411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000256234 RMS 0.000040080 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 10 11 12 13 14 15 16 17 18 20 19 21 22 23 24 25 DE= -5.80D-06 DEPred=-5.83D-06 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 3.59D-02 DXNew= 1.7838D-01 1.0755D-01 Trust test= 9.96D-01 RLast= 3.59D-02 DXMaxT set to 1.08D-01 ITU= 1 1 -1 0 -1 -1 1 1 1 -1 1 1 -1 1 1 1 1 1 1 0 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00200 0.00288 0.00361 0.00660 0.00803 Eigenvalues --- 0.01068 0.01159 0.01224 0.01451 0.01613 Eigenvalues --- 0.01743 0.01810 0.01886 0.02034 0.02047 Eigenvalues --- 0.02122 0.02132 0.02138 0.02170 0.02173 Eigenvalues --- 0.02175 0.02199 0.02209 0.02214 0.02229 Eigenvalues --- 0.02232 0.02242 0.02252 0.02255 0.02262 Eigenvalues --- 0.02299 0.02454 0.02484 0.02945 0.03207 Eigenvalues --- 0.03490 0.04474 0.04735 0.05052 0.05399 Eigenvalues --- 0.05552 0.05632 0.05726 0.06237 0.06293 Eigenvalues --- 0.06938 0.07682 0.08255 0.09550 0.12488 Eigenvalues --- 0.15446 0.15675 0.15962 0.15980 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16007 Eigenvalues --- 0.16022 0.16031 0.16118 0.16293 0.16579 Eigenvalues --- 0.18794 0.19233 0.20481 0.22010 0.22178 Eigenvalues --- 0.22363 0.22871 0.23381 0.23535 0.23772 Eigenvalues --- 0.24259 0.24565 0.24956 0.24976 0.24997 Eigenvalues --- 0.25080 0.25169 0.25607 0.25760 0.25968 Eigenvalues --- 0.28869 0.29168 0.29512 0.30100 0.31156 Eigenvalues --- 0.31929 0.33540 0.34363 0.34486 0.34546 Eigenvalues --- 0.34585 0.34673 0.35109 0.35239 0.35392 Eigenvalues --- 0.35424 0.35440 0.35487 0.35515 0.35565 Eigenvalues --- 0.35811 0.35873 0.35954 0.36501 0.37196 Eigenvalues --- 0.38021 0.38868 0.41438 0.41850 0.42277 Eigenvalues --- 0.43135 0.43725 0.45091 0.45216 0.46063 Eigenvalues --- 0.46494 0.46720 0.46878 0.47164 0.47664 Eigenvalues --- 0.47935 0.48638 0.49071 0.49826 0.51224 Eigenvalues --- 0.52270 0.53059 0.53792 0.55208 0.58514 Eigenvalues --- 0.62952 0.65384 1.22240 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 RFO step: Lambda=-4.72370660D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.08069 0.20052 -0.07932 -0.18737 -0.01451 Iteration 1 RMS(Cart)= 0.00286218 RMS(Int)= 0.00000447 Iteration 2 RMS(Cart)= 0.00000503 RMS(Int)= 0.00000323 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000323 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29399 -0.00002 -0.00029 0.00008 -0.00022 3.29378 R2 3.23645 0.00003 0.00013 -0.00000 0.00013 3.23658 R3 2.57202 0.00005 0.00005 0.00004 0.00009 2.57211 R4 2.54618 -0.00007 -0.00011 -0.00005 -0.00016 2.54602 R5 2.66381 -0.00003 -0.00009 0.00005 -0.00003 2.66378 R6 1.84001 0.00001 0.00007 -0.00005 0.00002 1.84004 R7 2.56763 0.00001 -0.00003 -0.00000 -0.00003 2.56760 R8 2.55064 -0.00000 0.00006 -0.00002 0.00005 2.55069 R9 2.73155 -0.00003 -0.00018 0.00009 -0.00009 2.73146 R10 2.50706 0.00001 0.00004 -0.00003 0.00001 2.50707 R11 2.56885 -0.00003 -0.00009 0.00007 -0.00003 2.56882 R12 2.49941 0.00002 -0.00013 0.00008 -0.00005 2.49935 R13 2.46997 -0.00001 -0.00001 0.00002 0.00001 2.46998 R14 2.60571 0.00002 -0.00006 0.00004 -0.00002 2.60570 R15 2.20937 -0.00007 -0.00008 0.00002 -0.00007 2.20930 R16 2.04352 0.00003 0.00003 0.00003 0.00006 2.04358 R17 2.04439 0.00004 0.00008 -0.00001 0.00007 2.04446 R18 2.93166 -0.00002 -0.00041 0.00033 -0.00009 2.93157 R19 2.06355 0.00008 0.00022 -0.00002 0.00020 2.06375 R20 2.06472 0.00002 0.00007 -0.00004 0.00003 2.06474 R21 2.95625 -0.00007 -0.00053 -0.00013 -0.00066 2.95559 R22 2.87110 -0.00001 0.00004 0.00009 0.00013 2.87123 R23 2.88726 0.00005 0.00021 0.00009 0.00030 2.88756 R24 2.83487 0.00006 0.00002 0.00011 0.00012 2.83499 R25 2.06848 0.00000 0.00007 -0.00001 0.00006 2.06854 R26 2.06447 -0.00000 0.00003 -0.00001 0.00002 2.06449 R27 2.06420 0.00001 0.00005 -0.00004 0.00002 2.06422 R28 2.06554 0.00000 -0.00000 0.00001 0.00000 2.06555 R29 2.59902 -0.00003 0.00001 -0.00005 -0.00004 2.59898 R30 2.04176 0.00000 0.00001 0.00000 0.00001 2.04177 R31 2.76601 0.00000 -0.00005 0.00005 -0.00001 2.76601 R32 2.69092 0.00005 0.00017 -0.00005 0.00013 2.69104 R33 2.65343 -0.00003 -0.00010 0.00005 -0.00005 2.65338 R34 2.65220 -0.00003 -0.00016 0.00008 -0.00008 2.65212 R35 2.61444 -0.00001 -0.00001 -0.00003 -0.00004 2.61441 R36 2.05136 0.00002 0.00008 -0.00003 0.00006 2.05141 R37 2.65399 -0.00001 -0.00011 0.00007 -0.00004 2.65395 R38 2.04978 0.00001 0.00004 -0.00000 0.00004 2.04982 R39 2.65151 -0.00004 -0.00010 0.00002 -0.00007 2.65143 R40 2.61715 -0.00001 0.00002 -0.00003 -0.00001 2.61714 R41 2.04999 0.00001 0.00002 0.00001 0.00003 2.05003 R42 2.04956 -0.00000 0.00002 -0.00003 -0.00001 2.04955 R43 2.63747 -0.00003 -0.00006 -0.00001 -0.00006 2.63741 R44 2.63640 -0.00004 0.00007 -0.00014 -0.00007 2.63632 R45 2.62043 0.00002 0.00000 0.00003 0.00003 2.62047 R46 2.04574 -0.00001 -0.00005 0.00001 -0.00004 2.04570 R47 2.62044 -0.00000 -0.00008 0.00006 -0.00002 2.62042 R48 2.62834 0.00001 0.00007 -0.00006 0.00002 2.62835 R49 2.04798 -0.00000 -0.00002 0.00001 -0.00001 2.04796 R50 2.61734 -0.00000 -0.00005 0.00003 -0.00001 2.61733 R51 2.04843 0.00001 0.00004 -0.00001 0.00003 2.04846 A1 1.55965 0.00003 0.00004 0.00003 0.00007 1.55972 A2 1.85580 -0.00001 0.00007 -0.00011 -0.00004 1.85576 A3 1.91547 -0.00005 -0.00006 -0.00006 -0.00014 1.91533 A4 2.12135 0.00015 0.00061 0.00029 0.00088 2.12223 A5 2.24003 -0.00010 -0.00026 -0.00026 -0.00055 2.23949 A6 1.77423 0.00009 0.00002 0.00025 0.00028 1.77451 A7 1.77861 0.00008 0.00003 0.00022 0.00025 1.77885 A8 1.95426 0.00005 0.00013 0.00002 0.00014 1.95441 A9 2.02381 -0.00010 -0.00001 -0.00031 -0.00032 2.02349 A10 2.11304 0.00007 -0.00004 0.00025 0.00021 2.11324 A11 2.14629 0.00003 0.00005 0.00007 0.00012 2.14641 A12 1.93258 -0.00002 0.00005 -0.00010 -0.00005 1.93253 A13 2.13598 -0.00003 0.00022 -0.00036 -0.00014 2.13584 A14 2.21442 0.00006 -0.00027 0.00050 0.00023 2.21465 A15 1.97017 -0.00010 0.00005 -0.00016 -0.00011 1.97007 A16 1.87687 0.00002 0.00003 -0.00009 -0.00006 1.87681 A17 1.88642 0.00004 -0.00024 0.00024 0.00000 1.88642 A18 1.93231 -0.00001 -0.00007 0.00005 -0.00002 1.93229 A19 1.90477 0.00004 -0.00022 -0.00002 -0.00024 1.90453 A20 1.89119 0.00001 0.00047 -0.00001 0.00046 1.89165 A21 1.91769 0.00005 -0.00031 0.00003 -0.00028 1.91740 A22 1.92576 -0.00001 0.00045 0.00013 0.00058 1.92634 A23 1.86454 -0.00002 -0.00024 -0.00014 -0.00039 1.86416 A24 1.90223 0.00000 0.00019 -0.00006 0.00013 1.90236 A25 1.92796 -0.00013 -0.00010 -0.00016 -0.00026 1.92769 A26 1.92561 0.00010 0.00001 0.00021 0.00022 1.92584 A27 1.94004 -0.00002 0.00013 -0.00004 0.00010 1.94014 A28 1.92504 0.00010 0.00083 0.00000 0.00083 1.92587 A29 1.87968 -0.00003 -0.00021 0.00001 -0.00020 1.87948 A30 1.92392 -0.00006 -0.00086 0.00025 -0.00061 1.92331 A31 1.90504 0.00003 0.00003 -0.00012 -0.00009 1.90495 A32 1.88876 -0.00002 0.00009 -0.00011 -0.00002 1.88874 A33 1.92535 -0.00004 -0.00034 -0.00005 -0.00038 1.92497 A34 1.93276 0.00002 0.00019 -0.00001 0.00018 1.93293 A35 1.93115 0.00001 0.00019 -0.00002 0.00018 1.93133 A36 1.89394 0.00001 -0.00002 0.00003 0.00001 1.89395 A37 1.89053 0.00000 -0.00012 0.00006 -0.00006 1.89048 A38 1.88893 -0.00001 0.00009 -0.00002 0.00007 1.88900 A39 1.98718 -0.00005 -0.00002 -0.00006 -0.00009 1.98710 A40 2.13984 -0.00001 0.00031 -0.00008 0.00022 2.14006 A41 2.15616 0.00006 -0.00028 0.00015 -0.00014 2.15602 A42 1.93211 -0.00001 -0.00003 -0.00001 -0.00004 1.93207 A43 2.10273 -0.00001 0.00001 -0.00005 -0.00005 2.10268 A44 2.24818 0.00002 0.00003 0.00008 0.00011 2.24829 A45 1.99153 -0.00002 -0.00011 0.00002 -0.00009 1.99144 A46 2.08871 -0.00000 0.00003 -0.00001 0.00002 2.08872 A47 2.20292 0.00002 0.00008 -0.00001 0.00007 2.20299 A48 2.11552 0.00002 0.00003 0.00001 0.00004 2.11556 A49 2.09693 0.00000 0.00005 -0.00001 0.00004 2.09697 A50 2.07074 -0.00002 -0.00008 -0.00000 -0.00008 2.07066 A51 2.11123 0.00000 0.00003 0.00000 0.00004 2.11126 A52 2.09641 -0.00000 -0.00004 0.00002 -0.00002 2.09640 A53 2.07548 -0.00000 0.00001 -0.00002 -0.00002 2.07546 A54 2.09240 0.00003 0.00013 -0.00004 0.00010 2.09249 A55 2.10065 -0.00000 0.00007 -0.00004 0.00003 2.10068 A56 2.09013 -0.00002 -0.00020 0.00008 -0.00013 2.09000 A57 2.09612 0.00007 0.00012 0.00002 0.00014 2.09626 A58 2.09833 -0.00002 0.00014 -0.00009 0.00004 2.09837 A59 2.08874 -0.00004 -0.00026 0.00007 -0.00019 2.08855 A60 2.09285 0.00002 0.00019 -0.00006 0.00014 2.09299 A61 2.08998 -0.00002 -0.00017 0.00006 -0.00011 2.08987 A62 2.10035 -0.00000 -0.00002 -0.00001 -0.00003 2.10032 A63 2.11041 0.00001 -0.00003 0.00003 -0.00000 2.11040 A64 2.08011 0.00000 0.00004 0.00004 0.00009 2.08019 A65 2.09266 -0.00001 -0.00002 -0.00007 -0.00009 2.09257 A66 2.10548 0.00002 -0.00027 0.00010 -0.00018 2.10530 A67 2.13547 -0.00006 0.00020 -0.00008 0.00011 2.13558 A68 2.04201 0.00003 0.00007 -0.00003 0.00004 2.04205 A69 2.09228 -0.00002 -0.00003 0.00003 -0.00000 2.09228 A70 2.08952 -0.00000 -0.00008 0.00003 -0.00005 2.08947 A71 2.10138 0.00002 0.00010 -0.00005 0.00005 2.10143 A72 2.06957 0.00002 0.00004 0.00003 0.00007 2.06964 A73 2.07481 -0.00002 -0.00008 0.00002 -0.00006 2.07475 A74 2.13881 -0.00000 0.00004 -0.00004 -0.00001 2.13880 A75 2.06226 -0.00000 -0.00004 0.00001 -0.00003 2.06223 A76 2.10044 -0.00000 0.00001 -0.00003 -0.00002 2.10042 A77 2.12048 0.00001 0.00003 0.00002 0.00005 2.12053 A78 2.07974 -0.00000 0.00007 -0.00004 0.00003 2.07977 A79 2.12031 0.00001 0.00003 0.00005 0.00007 2.12039 A80 2.08312 -0.00001 -0.00009 -0.00001 -0.00011 2.08302 A81 2.07729 -0.00002 0.00017 -0.00011 0.00005 2.07734 A82 2.05437 0.00002 -0.00006 0.00001 -0.00005 2.05431 A83 2.15125 -0.00001 -0.00010 0.00008 -0.00003 2.15122 A84 3.14273 -0.00018 -0.00037 -0.00203 -0.00241 3.14032 A85 3.13834 0.00026 -0.00165 0.00539 0.00374 3.14207 D1 0.00028 -0.00001 -0.00046 -0.00046 -0.00092 -0.00064 D2 3.13767 -0.00002 -0.00163 0.00006 -0.00157 3.13610 D3 0.00449 0.00000 0.00039 0.00050 0.00089 0.00538 D4 -3.11954 -0.00001 0.00009 -0.00036 -0.00027 -3.11981 D5 1.21576 0.00008 0.00235 0.00039 0.00274 1.21849 D6 -0.88213 0.00004 0.00203 0.00037 0.00240 -0.87973 D7 -2.97562 -0.00006 0.00191 0.00012 0.00204 -2.97359 D8 0.01003 0.00004 -0.00085 0.00058 -0.00028 0.00975 D9 3.04045 0.00001 0.00109 0.00030 0.00140 3.04185 D10 -0.01347 0.00003 0.00047 0.00080 0.00127 -0.01220 D11 -3.13480 -0.00007 0.00060 -0.00149 -0.00090 -3.13570 D12 -3.03421 0.00003 -0.00174 0.00106 -0.00067 -3.03488 D13 0.12765 -0.00006 -0.00162 -0.00124 -0.00285 0.12480 D14 -1.34759 -0.00004 -0.00297 0.00073 -0.00225 -1.34984 D15 2.79912 0.00002 -0.00293 0.00083 -0.00211 2.79701 D16 0.76084 -0.00002 -0.00337 0.00076 -0.00261 0.75823 D17 1.66046 -0.00006 -0.00059 0.00042 -0.00017 1.66029 D18 -0.47602 0.00000 -0.00056 0.00052 -0.00003 -0.47605 D19 -2.51429 -0.00004 -0.00099 0.00046 -0.00054 -2.51483 D20 -0.00384 -0.00009 0.00100 -0.00181 -0.00080 -0.00465 D21 3.12686 -0.00000 0.00025 -0.00027 -0.00002 3.12684 D22 -0.00381 0.00011 -0.00074 0.00228 0.00154 -0.00227 D23 -3.13428 0.00002 0.00003 0.00071 0.00073 -3.13355 D24 0.01015 -0.00008 0.00013 -0.00174 -0.00161 0.00854 D25 3.13035 0.00002 0.00001 0.00066 0.00068 3.13103 D26 -0.00500 0.00001 0.00039 0.00029 0.00068 -0.00432 D27 3.14084 0.00002 0.00156 -0.00024 0.00133 -3.14101 D28 0.00865 -0.00001 -0.00008 0.00010 0.00003 0.00868 D29 -3.14065 -0.00001 -0.00045 0.00019 -0.00026 -3.14092 D30 1.22282 -0.00001 -0.00219 -0.00004 -0.00223 1.22059 D31 -2.94827 0.00002 -0.00171 0.00009 -0.00161 -2.94989 D32 -0.82995 0.00006 -0.00164 0.00022 -0.00142 -0.83137 D33 -2.95526 -0.00005 -0.00217 -0.00023 -0.00240 -2.95765 D34 -0.84316 -0.00003 -0.00169 -0.00009 -0.00178 -0.84494 D35 1.27516 0.00002 -0.00162 0.00003 -0.00159 1.27357 D36 -0.87513 -0.00003 -0.00177 -0.00023 -0.00200 -0.87713 D37 1.23697 0.00000 -0.00129 -0.00009 -0.00139 1.23558 D38 -2.92789 0.00004 -0.00122 0.00003 -0.00119 -2.92908 D39 -0.99124 0.00002 -0.00071 -0.00025 -0.00096 -0.99219 D40 1.14822 0.00000 -0.00113 0.00004 -0.00109 1.14713 D41 -3.07726 0.00002 -0.00069 -0.00009 -0.00078 -3.07803 D42 -3.09839 -0.00005 -0.00072 -0.00032 -0.00104 -3.09943 D43 -0.95894 -0.00006 -0.00115 -0.00003 -0.00118 -0.96011 D44 1.09878 -0.00005 -0.00070 -0.00016 -0.00086 1.09791 D45 1.06504 0.00005 -0.00072 -0.00022 -0.00094 1.06410 D46 -3.07869 0.00003 -0.00115 0.00008 -0.00107 -3.07976 D47 -1.02098 0.00005 -0.00070 -0.00006 -0.00076 -1.02174 D48 0.01797 0.00003 -0.00061 0.00068 0.00007 0.01804 D49 -3.10012 0.00007 -0.00020 0.00154 0.00134 -3.09879 D50 2.10315 0.00001 -0.00119 0.00054 -0.00065 2.10250 D51 -1.01494 0.00005 -0.00077 0.00139 0.00062 -1.01433 D52 -2.07563 -0.00000 -0.00102 0.00049 -0.00052 -2.07615 D53 1.08946 0.00004 -0.00060 0.00135 0.00075 1.09021 D54 1.02327 0.00003 -0.00172 -0.00058 -0.00230 1.02096 D55 3.12025 0.00002 -0.00184 -0.00058 -0.00242 3.11783 D56 -1.06843 0.00004 -0.00148 -0.00062 -0.00210 -1.07053 D57 -1.11683 -0.00005 -0.00227 -0.00073 -0.00300 -1.11983 D58 0.98015 -0.00005 -0.00239 -0.00073 -0.00312 0.97703 D59 3.07466 -0.00004 -0.00203 -0.00077 -0.00279 3.07186 D60 3.09410 -0.00000 -0.00188 -0.00067 -0.00255 3.09155 D61 -1.09210 -0.00000 -0.00200 -0.00067 -0.00267 -1.09477 D62 1.00241 0.00001 -0.00164 -0.00071 -0.00235 1.00006 D63 2.28248 0.00000 0.00156 -0.00013 0.00143 2.28392 D64 -0.86372 -0.00001 0.00027 0.00045 0.00072 -0.86300 D65 -1.85181 0.00001 0.00171 -0.00000 0.00170 -1.85011 D66 1.28516 -0.00001 0.00042 0.00057 0.00099 1.28616 D67 0.23037 -0.00001 0.00129 -0.00007 0.00122 0.23159 D68 -2.91584 -0.00002 0.00001 0.00051 0.00051 -2.91533 D69 -0.00833 0.00000 -0.00027 -0.00045 -0.00072 -0.00904 D70 3.14157 0.00001 0.00014 -0.00054 -0.00040 3.14117 D71 3.11384 0.00001 0.00006 0.00050 0.00056 3.11441 D72 -0.01944 0.00002 0.00047 0.00041 0.00088 -0.01856 D73 2.99438 0.00003 0.00010 0.00159 0.00169 2.99606 D74 -0.14778 0.00003 -0.00020 0.00183 0.00163 -0.14615 D75 -0.15594 0.00003 -0.00033 0.00168 0.00136 -0.15459 D76 2.98509 0.00003 -0.00063 0.00193 0.00130 2.98638 D77 3.13612 -0.00000 -0.00042 0.00036 -0.00006 3.13606 D78 -0.01765 0.00000 -0.00051 0.00044 -0.00007 -0.01772 D79 -0.00492 0.00000 -0.00012 0.00012 -0.00000 -0.00493 D80 3.12450 0.00000 -0.00022 0.00020 -0.00001 3.12449 D81 -3.13770 0.00000 0.00044 -0.00035 0.00009 -3.13760 D82 -0.00224 0.00000 0.00038 -0.00026 0.00012 -0.00211 D83 0.00335 -0.00000 0.00014 -0.00011 0.00004 0.00339 D84 3.13881 -0.00000 0.00008 -0.00002 0.00006 3.13887 D85 0.00305 0.00000 -0.00004 0.00005 0.00001 0.00305 D86 3.13895 -0.00000 0.00004 -0.00007 -0.00003 3.13893 D87 -3.12652 0.00000 0.00005 -0.00004 0.00001 -3.12650 D88 0.00939 -0.00000 0.00013 -0.00015 -0.00002 0.00937 D89 3.14029 -0.00001 0.00026 -0.00030 -0.00004 3.14025 D90 0.00046 -0.00001 0.00018 -0.00022 -0.00004 0.00042 D91 0.00435 -0.00001 0.00018 -0.00019 -0.00001 0.00434 D92 -3.13548 -0.00000 0.00010 -0.00011 -0.00001 -3.13549 D93 3.14135 0.00001 -0.00024 0.00031 0.00008 3.14143 D94 0.00181 0.00001 -0.00018 0.00013 -0.00005 0.00175 D95 -0.00200 0.00001 -0.00016 0.00023 0.00007 -0.00193 D96 -3.14154 0.00000 -0.00011 0.00005 -0.00006 3.14158 D97 0.00006 -0.00000 -0.00000 -0.00006 -0.00007 -0.00001 D98 -3.13535 -0.00000 0.00006 -0.00015 -0.00010 -3.13545 D99 3.13959 0.00000 -0.00006 0.00012 0.00006 3.13965 D100 0.00418 0.00000 0.00000 0.00003 0.00003 0.00421 D101 -3.12526 0.00002 0.00019 0.00054 0.00072 -3.12454 D102 0.01239 0.00002 0.00012 0.00061 0.00074 0.01313 D103 -0.00595 -0.00002 -0.00021 -0.00027 -0.00048 -0.00643 D104 3.13171 -0.00002 -0.00027 -0.00019 -0.00046 3.13124 D105 0.00934 0.00001 -0.00011 0.00040 0.00029 0.00963 D106 3.12516 -0.00003 -0.00004 -0.00091 -0.00095 3.12421 D107 -3.10956 0.00005 0.00029 0.00122 0.00152 -3.10804 D108 0.00626 0.00001 0.00036 -0.00009 0.00028 0.00654 D109 -3.14108 0.00001 0.00003 0.00027 0.00030 -3.14078 D110 0.00077 0.00001 0.00000 0.00039 0.00040 0.00117 D111 0.00447 0.00001 0.00010 0.00020 0.00029 0.00477 D112 -3.13686 0.00002 0.00007 0.00032 0.00038 -3.13647 D113 -3.13688 0.00000 0.00003 -0.00002 0.00001 -3.13686 D114 -0.00046 -0.00001 0.00006 -0.00020 -0.00014 -0.00060 D115 0.00445 -0.00000 0.00006 -0.00014 -0.00008 0.00437 D116 3.14087 -0.00001 0.00009 -0.00032 -0.00023 3.14064 D117 -0.00421 -0.00001 0.00009 -0.00022 -0.00013 -0.00434 D118 3.13185 -0.00001 0.00008 -0.00037 -0.00029 3.13155 D119 -3.14056 0.00000 0.00006 -0.00004 0.00002 -3.14054 D120 -0.00451 -0.00001 0.00005 -0.00019 -0.00014 -0.00464 D121 3.11498 -0.00004 -0.00024 -0.00096 -0.00119 3.11378 D122 -0.00116 0.00000 -0.00031 0.00034 0.00003 -0.00113 D123 -0.02120 -0.00003 -0.00023 -0.00081 -0.00104 -0.02224 D124 -3.13733 0.00001 -0.00030 0.00049 0.00018 -3.13715 Item Value Threshold Converged? Maximum Force 0.000256 0.000002 NO RMS Force 0.000040 0.000001 NO Maximum Displacement 0.013730 0.000006 NO RMS Displacement 0.002862 0.000004 NO Predicted change in Energy=-2.288083D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.892508 8.106024 6.729315 2 9 0 -1.802168 10.944943 2.999711 3 9 0 2.388777 9.351958 -0.059899 4 8 0 1.185425 8.323363 4.462696 5 7 0 1.088933 11.287370 4.956616 6 7 0 2.378094 11.055572 5.317779 7 7 0 2.210007 12.979316 4.110915 8 7 0 -0.461898 7.305795 6.527585 9 7 0 3.547154 3.964666 12.098168 10 6 0 2.997827 12.101479 4.786642 11 6 0 1.015132 12.426204 4.235870 12 6 0 0.043875 10.324117 5.219780 13 6 0 0.056646 9.133599 4.225245 14 6 0 -1.256837 8.304202 4.407067 15 6 0 -1.268818 7.081931 3.490124 16 6 0 -1.411997 7.880018 5.837672 17 6 0 -2.158784 7.378112 8.095043 18 6 0 -0.861563 7.016936 7.815267 19 6 0 2.796495 4.485864 11.369000 20 6 0 0.074328 6.370929 8.736800 21 6 0 -0.233525 6.218374 10.098224 22 6 0 0.652110 5.601132 10.963494 23 6 0 1.880763 5.120474 10.482099 24 6 0 2.201400 5.270804 9.124446 25 6 0 1.305983 5.888809 8.267516 26 6 0 0.169908 9.636958 2.796140 27 6 0 1.243452 9.254321 1.990569 28 6 0 1.342232 9.739093 0.695135 29 6 0 0.406953 10.605319 0.149468 30 6 0 -0.664320 10.999804 0.943985 31 6 0 -0.760267 10.513784 2.237385 32 1 0 4.064495 12.236482 4.902637 33 1 0 0.079565 12.806759 3.848108 34 1 0 1.030894 7.882165 5.316841 35 1 0 -2.098998 8.954368 4.149667 36 1 0 -2.716954 7.243386 9.010291 37 1 0 -1.172606 6.596639 10.490000 38 1 0 0.405276 5.490714 12.013968 39 1 0 3.150134 4.899986 8.751284 40 1 0 1.551784 5.999699 7.216997 41 1 0 1.996434 8.582939 2.383192 42 1 0 0.519731 10.963061 -0.867285 43 1 0 -1.421572 11.682234 0.575327 44 1 0 -0.910245 10.853652 5.176120 45 1 0 0.180831 9.943938 6.234924 46 1 0 -0.406000 6.444564 3.697064 47 1 0 -2.177677 6.494759 3.639801 48 1 0 -1.227259 7.386393 2.441166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812301 0.000000 3 F 8.691245 5.427968 0.000000 4 O 4.670582 4.235413 4.791652 0.000000 5 N 5.395858 3.507877 5.531802 3.006427 0.000000 6 N 6.202540 4.781241 5.641085 3.101386 1.358714 7 N 7.525997 4.633681 5.530405 4.780315 2.198795 8 N 2.566890 5.242672 7.463784 2.830704 4.552577 9 N 9.351185 12.653909 13.348533 9.103649 10.519819 10 C 7.377918 5.250776 5.605334 4.202845 2.082196 11 C 6.336471 3.414587 5.458160 4.112633 1.349765 12 C 3.977558 2.953305 5.858214 2.424734 1.445426 13 C 4.002971 2.870208 4.883541 1.409612 2.497848 14 C 2.847372 3.041636 5.860212 2.442971 3.834570 15 C 3.765301 3.930372 5.579757 2.917251 5.039375 16 C 1.742991 4.195237 7.168949 2.972157 4.317517 17 C 1.712723 6.229917 9.543556 5.027045 5.973247 18 C 2.547576 6.285186 8.833758 4.139643 5.496629 19 C 8.185169 11.528764 12.428388 8.063435 9.502363 20 C 3.980285 7.573442 9.572101 4.828509 6.284155 21 C 4.688599 8.671216 10.949123 6.180905 7.340283 22 C 6.063586 9.899577 11.772846 7.067910 8.282916 23 C 6.766167 10.172244 11.370896 6.853846 8.317966 24 C 6.302620 9.259416 10.052021 5.664118 7.403205 25 C 4.990935 7.935670 9.083594 4.518655 6.336689 26 C 5.214596 2.375152 3.627887 2.352491 2.869865 27 C 6.393783 3.626620 2.350685 2.642246 3.599250 28 C 7.550580 4.080735 1.347295 4.027828 4.541095 29 C 7.773500 3.622078 2.354224 4.941384 4.902954 30 C 6.841697 2.350259 3.611728 4.792308 4.388371 31 C 5.524598 1.361101 4.067411 3.679085 3.378194 32 H 8.294415 6.301344 5.979572 4.878022 3.123732 33 H 6.263503 2.779759 5.704440 4.658486 2.134516 34 H 4.175916 4.772415 5.737027 0.973705 3.424697 35 H 2.829121 2.317950 6.165926 3.359105 4.031993 36 H 2.444958 7.117965 10.619930 6.088969 6.875381 37 H 4.402165 8.683808 11.470641 6.698528 7.598411 38 H 6.755944 10.764676 12.830500 8.102730 9.158319 39 H 7.133062 9.702958 9.901347 5.828515 7.710171 40 H 4.942283 7.313681 8.055521 3.622127 5.769143 41 H 6.558809 4.515366 2.591142 2.247098 3.841876 42 H 8.804224 4.510565 2.596316 5.984969 5.860630 43 H 7.268046 2.562438 4.511370 5.761084 5.065002 44 H 3.727095 2.353852 6.368244 3.362020 2.057427 45 H 3.614936 3.924398 6.697034 2.603126 2.064831 46 H 4.258840 4.763297 5.511668 2.578509 5.222457 47 H 3.557000 4.511636 6.534820 3.915533 5.947592 48 H 4.656086 3.647707 4.816066 3.284134 5.187471 6 7 8 9 10 6 N 0.000000 7 N 2.277183 0.000000 8 N 4.856955 6.720730 0.000000 9 N 9.880350 12.118088 7.633284 0.000000 10 C 1.326687 1.359361 6.164346 10.952986 0.000000 11 C 2.215135 1.322601 5.801048 11.824740 2.083236 12 C 2.448103 3.601637 3.328127 10.001389 3.474544 13 C 3.205734 4.409033 2.985050 10.044123 4.215925 14 C 4.648888 5.827813 2.474943 10.053006 5.715379 15 C 5.694744 6.875081 3.150778 10.344531 6.714244 16 C 4.971843 6.488716 1.307058 8.894772 6.194509 17 C 6.466851 8.144512 2.311185 7.761079 7.736042 18 C 5.748339 7.662032 1.378875 6.862679 7.065412 19 C 8.941666 11.187604 6.481391 1.169111 10.068047 20 C 6.240426 8.344501 2.458078 5.399019 7.549159 21 C 7.285032 9.355696 3.739533 4.834512 8.559525 22 C 8.037663 10.189331 4.881002 3.513799 9.268786 23 C 7.883078 10.122341 5.089388 2.593150 9.078574 24 C 6.927155 9.195472 4.240051 3.515689 8.130742 25 C 6.045313 8.268608 2.856679 4.837258 7.319569 26 C 3.639673 4.130617 4.444905 11.406507 4.246539 27 C 3.949968 4.393823 5.223934 11.638344 4.359148 28 C 4.916804 4.787445 6.572161 12.970537 5.006226 29 C 5.549735 4.957815 7.233404 14.026067 5.518560 30 C 5.328177 4.712714 6.698004 13.843607 5.421349 31 C 4.430764 4.290861 5.365261 12.596819 4.810692 32 H 2.100200 2.148895 6.887697 10.975712 1.081417 33 H 3.241886 2.153515 6.142750 12.580551 3.145555 34 H 3.447530 5.368940 2.006621 8.225858 4.685355 35 H 5.081721 5.896544 3.324513 10.952389 6.023925 36 H 7.357100 9.009979 3.354550 7.715182 8.608078 37 H 7.696844 9.637082 4.087633 5.638228 8.956788 38 H 8.927407 11.036052 5.843535 3.493896 10.132017 39 H 7.090574 9.364424 4.876426 3.497724 8.222110 40 H 5.463668 7.667858 2.497216 5.652317 6.725280 41 H 3.856343 4.728506 4.985026 10.868023 4.377155 42 H 6.458876 5.630701 8.308026 15.041469 6.277248 43 H 6.109093 5.231746 7.450072 14.731767 6.118989 44 H 3.297577 3.922892 3.822926 10.735049 4.120897 45 H 2.627707 4.224037 2.731034 9.025599 3.832489 46 H 5.624881 7.051081 2.959171 9.610196 6.691331 47 H 6.661206 7.843672 3.455571 10.522310 7.715983 48 H 5.893755 6.773747 4.158256 11.303137 6.751641 11 12 13 14 15 11 C 0.000000 12 C 2.515987 0.000000 13 C 3.429294 1.551321 0.000000 14 C 4.709782 2.536220 1.564032 0.000000 15 C 5.859506 3.902133 2.550803 1.528029 0.000000 16 C 5.396715 2.911181 2.515611 1.500212 2.483631 17 C 7.102829 4.668810 4.792202 3.907981 4.699472 18 C 6.752351 4.300444 4.267508 3.664577 4.344760 19 C 10.821450 8.914876 8.952175 8.915028 9.238128 20 C 7.603278 5.291318 5.290253 4.925052 5.462341 21 C 8.629224 6.382264 6.563125 6.147123 6.744223 22 C 9.590324 7.461018 7.631310 7.344209 7.857098 23 C 9.650823 7.625225 7.653809 7.542325 7.915484 24 C 8.746722 6.740719 6.597220 6.588973 6.860625 25 C 7.686110 5.527528 5.331928 5.225441 5.556673 26 C 3.250711 2.522322 1.519388 2.531191 3.013255 27 C 3.892858 3.607112 2.533153 3.604669 3.644097 28 C 4.456945 4.743459 3.805396 4.753159 4.657259 29 C 4.514884 5.091068 4.347486 5.117664 5.136385 30 C 3.961273 4.386402 3.843070 4.428350 4.711472 31 C 3.286843 3.094721 2.554182 3.136296 3.688576 32 H 3.127169 4.463531 5.113668 6.635133 7.550418 33 H 1.081881 2.836595 3.692542 4.729844 5.892363 34 H 4.670871 2.635670 1.925312 2.497903 3.044001 35 H 4.664641 2.759213 2.164402 1.094626 2.151794 36 H 7.974031 5.610798 5.844863 4.944385 5.709239 37 H 8.825200 6.568800 6.869816 6.318618 7.017337 38 H 10.438953 8.345860 8.605599 8.279086 8.831221 39 H 9.032782 7.179246 6.926628 7.062741 7.208871 40 H 7.104581 4.996324 4.583376 4.592906 4.797562 41 H 4.377905 3.858811 2.731147 3.841554 3.760345 42 H 5.331828 6.138978 5.430953 6.168024 6.103203 43 H 4.459887 5.055983 4.690691 5.110819 5.448134 44 H 2.657831 1.092089 2.190349 2.685380 4.146931 45 H 3.294529 1.092616 2.170456 2.845467 4.222143 46 H 6.171705 4.191895 2.779195 2.164782 1.092481 47 H 6.762497 4.700597 3.506910 2.170421 1.092337 48 H 5.800773 4.238715 2.807860 2.169796 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.430087 0.000000 18 C 2.226830 1.375320 0.000000 19 C 7.734810 6.605958 5.693569 0.000000 20 C 3.590468 2.532402 1.463708 4.229910 0.000000 21 C 4.722517 3.010706 2.498805 3.714497 1.404109 22 C 5.977283 4.391673 3.769223 2.450846 2.425816 23 C 6.326773 5.207005 4.269533 1.424039 2.805871 24 C 5.537827 4.950921 3.760940 2.451182 2.425898 25 C 4.154091 3.775232 2.485046 3.716057 1.403439 26 C 3.852295 6.213176 5.755005 10.340535 6.779935 27 C 4.872404 7.236019 6.585142 10.635088 7.429161 28 C 6.122714 8.519976 7.934932 11.985103 8.810249 29 C 6.564412 8.951538 8.558628 13.001367 9.580343 30 C 5.851517 8.153999 7.944599 12.770653 9.093957 31 C 4.508163 6.789730 6.584146 11.505336 7.752560 32 H 7.060102 8.516127 7.745523 10.173188 8.063929 33 H 5.518686 7.246852 7.081393 11.540486 8.082032 34 H 2.497796 4.259872 3.251483 7.161063 3.859400 35 H 2.115551 4.249017 4.326837 9.800620 5.695550 36 H 3.489087 1.080456 2.218522 6.600421 2.937215 37 H 4.832031 2.705377 2.725361 4.580587 2.163215 38 H 6.867160 5.049222 4.643632 2.672758 3.409418 39 H 6.179221 5.895454 4.631557 2.673760 3.409467 40 H 3.771224 4.054540 2.686436 4.591310 2.151857 41 H 4.903563 7.165381 6.334663 9.908121 6.996843 42 H 7.628445 10.017466 9.636731 14.030837 10.654788 43 H 6.492242 8.695693 8.631069 13.641232 9.851767 44 H 3.087379 4.707264 4.657023 9.624989 5.808841 45 H 2.637172 3.939201 3.485887 7.936687 4.363154 46 H 2.766724 4.825555 4.182672 8.541141 5.063110 47 H 2.708476 4.542009 4.409006 9.408430 5.573711 48 H 3.437156 5.730107 5.399184 10.213221 6.508479 21 22 23 24 25 21 C 0.000000 22 C 1.383484 0.000000 23 C 2.413081 1.404408 0.000000 24 C 2.788368 2.427244 1.403079 0.000000 25 C 2.414579 2.789015 2.413522 1.384930 0.000000 26 C 8.072788 9.122833 9.077424 7.952215 6.728688 27 C 8.782512 9.706125 9.465778 8.226681 7.122545 28 C 10.163492 11.092258 10.835420 9.578991 8.495114 29 C 10.891889 11.918270 11.790628 10.593740 9.431672 30 C 10.336719 11.457277 11.489978 10.390078 9.145407 31 C 8.973338 10.113057 10.199909 9.148328 7.875421 32 H 9.037961 9.612816 9.302508 8.355565 7.695762 33 H 9.086737 10.142859 10.311795 9.441003 8.300199 34 H 5.218101 6.101743 5.918539 4.763102 3.571501 35 H 6.808156 8.077192 8.404578 7.537274 6.160213 36 H 2.898563 4.226416 5.273706 5.300407 4.309364 37 H 1.085562 2.131858 3.391487 3.873821 3.403507 38 H 2.146539 1.084718 2.158879 3.409363 3.873713 39 H 3.873183 3.409634 2.157693 1.084829 2.147719 40 H 3.396560 3.873565 3.397375 2.142814 1.084576 41 H 8.371715 9.182590 8.808765 7.513771 6.508481 42 H 11.971710 12.989809 12.837319 11.621725 10.479066 43 H 11.043134 12.214499 12.333136 11.283607 10.008651 44 H 6.794915 7.970171 8.295329 7.512643 6.254444 45 H 5.382992 6.437503 6.647862 5.854076 4.673485 46 H 6.407477 7.391345 7.281429 6.134552 4.912106 47 H 6.750359 7.902072 8.073205 7.124304 5.823985 48 H 7.809117 8.907820 8.913517 7.803695 6.527360 26 27 28 29 30 26 C 0.000000 27 C 1.395655 0.000000 28 C 2.408111 1.386690 0.000000 29 C 2.828213 2.431991 1.386668 0.000000 30 C 2.446173 2.789560 2.382765 1.390864 0.000000 31 C 1.395083 2.379508 2.720145 2.393780 1.385029 32 H 5.134459 5.033062 5.599173 6.215378 6.289832 33 H 3.341024 4.174315 4.576696 4.316650 3.500341 34 H 3.189754 3.604454 4.990520 5.874234 5.631634 35 H 2.728717 3.990445 4.938790 5.000702 4.064296 36 H 7.258019 8.306936 9.583704 9.978757 9.131773 37 H 8.381012 9.227185 10.589561 11.202282 10.524857 38 H 10.110147 10.739451 12.126112 12.919967 12.411230 39 H 8.172172 8.264560 9.570110 10.680221 10.616580 40 H 5.889245 6.164672 7.520749 8.513069 8.322430 41 H 2.148879 1.082538 2.148071 3.406757 3.871971 42 H 3.911727 3.407476 2.148432 1.083736 2.164261 43 H 3.412913 3.872987 3.380646 2.164395 1.083997 44 H 2.882947 4.164614 5.137619 5.202299 4.241793 45 H 3.452476 4.429366 5.663928 6.125466 5.461059 46 H 3.366706 3.677982 4.787673 5.527948 5.328826 47 H 4.012023 4.694600 5.620189 5.979920 5.463799 48 H 2.672662 3.129953 3.896936 4.275981 3.951606 31 32 33 34 35 31 C 0.000000 32 H 5.774910 0.000000 33 H 2.925318 4.161360 0.000000 34 H 4.429077 5.323005 5.226264 0.000000 35 H 2.807276 7.023381 4.435988 3.508296 0.000000 36 H 7.771511 9.369732 8.088249 5.300563 5.189894 37 H 9.144380 9.510714 9.178684 5.767976 6.827658 38 H 11.053112 10.462614 10.968676 7.138763 8.950727 39 H 9.446526 8.335006 9.797275 5.017965 8.072564 40 H 7.107677 7.111079 7.736466 2.724994 5.609526 41 H 3.368801 4.896208 4.864260 3.166963 4.475596 42 H 3.388100 6.890497 5.082116 6.927960 6.005197 43 H 2.136595 7.009261 3.772144 6.552639 4.547094 44 H 2.962122 5.170595 2.560852 3.552121 2.464553 45 H 4.146168 4.702509 3.728658 2.411719 3.244251 46 H 4.337593 7.415190 6.382485 2.599046 3.061080 47 H 4.486466 8.574780 6.706704 3.877149 2.513132 48 H 3.168624 7.588469 5.750447 3.689790 2.477388 36 37 38 39 40 36 H 0.000000 37 H 2.234464 0.000000 38 H 4.673569 2.456676 0.000000 39 H 6.323080 4.958613 4.304452 0.000000 40 H 4.794245 4.300137 4.958273 2.473486 0.000000 41 H 8.241898 8.927964 10.239408 7.446326 5.498774 42 H 11.039865 12.284851 13.995940 11.670337 9.542311 43 H 9.619252 11.145672 13.134489 11.564846 9.232758 44 H 5.567682 6.813832 8.789076 8.044540 5.812712 45 H 4.836611 5.580490 7.299241 6.371050 4.289638 46 H 5.848847 6.837747 8.410641 6.370004 4.052252 47 H 5.449167 6.924288 8.820794 7.553551 5.191367 48 H 6.737436 8.087671 9.894306 8.072260 5.696890 41 42 43 44 45 41 H 0.000000 42 H 4.290831 0.000000 43 H 4.955479 2.523291 0.000000 44 H 4.626594 6.211243 4.702691 0.000000 45 H 4.470410 7.182954 6.133548 1.771749 0.000000 46 H 3.474276 6.488996 6.181409 4.677813 4.362421 47 H 4.833504 6.896054 6.072281 4.792349 4.918745 48 H 3.439082 5.175942 4.687575 4.427455 4.787102 46 47 48 46 H 0.000000 47 H 1.773313 0.000000 48 H 1.771662 1.770602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417913 0.0696942 0.0645771 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 3124.4699211885 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-12668.chk" B after Tr= -0.003475 -0.000254 0.000441 Rot= 1.000000 0.000009 -0.000047 0.000078 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2562. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1725 1606. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2562. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2592 2462. Error on total polarization charges = 0.00863 SCF Done: E(RM06L) = -1795.28593391 A.U. after 8 cycles NFock= 8 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 -0.000050557 -0.000053495 -0.000006661 2 9 -0.000034687 -0.000021951 0.000012102 3 9 -0.000010594 0.000002590 0.000001479 4 8 -0.000003613 -0.000016616 0.000038480 5 7 0.000027824 0.000044384 0.000048920 6 7 -0.000036781 -0.000056856 -0.000052349 7 7 0.000006934 0.000018520 0.000024036 8 7 -0.000032980 -0.000040106 -0.000032048 9 7 0.000014070 -0.000008043 -0.000015336 10 6 -0.000042104 -0.000003881 0.000007990 11 6 0.000035292 0.000028869 -0.000034352 12 6 -0.000012796 0.000033558 0.000057206 13 6 -0.000031133 -0.000065144 -0.000063243 14 6 0.000021143 0.000010555 0.000012812 15 6 -0.000001509 -0.000006168 -0.000008674 16 6 0.000092668 0.000060744 0.000028810 17 6 0.000035821 0.000057874 0.000009944 18 6 -0.000016554 -0.000019579 0.000005213 19 6 -0.000021660 0.000016179 0.000025810 20 6 -0.000004572 -0.000001883 -0.000013284 21 6 0.000005076 -0.000014847 -0.000000246 22 6 -0.000004179 0.000005566 0.000004179 23 6 0.000017803 -0.000012169 -0.000018117 24 6 -0.000000836 0.000002361 -0.000003575 25 6 0.000015685 0.000017052 0.000005031 26 6 0.000012677 0.000029577 -0.000014902 27 6 -0.000008775 -0.000012181 -0.000019960 28 6 0.000011697 -0.000006951 -0.000005883 29 6 -0.000012824 0.000005751 0.000005047 30 6 -0.000003620 0.000010591 -0.000012491 31 6 0.000044133 0.000036154 0.000020422 32 1 -0.000005042 0.000008784 -0.000009141 33 1 -0.000008944 -0.000043544 -0.000041983 34 1 0.000002474 -0.000007491 0.000005745 35 1 -0.000004432 -0.000001196 0.000004252 36 1 -0.000002293 0.000020855 0.000000165 37 1 0.000003891 -0.000016183 0.000006150 38 1 0.000001376 -0.000001466 -0.000000793 39 1 0.000000628 -0.000000158 -0.000004628 40 1 0.000001780 -0.000007417 0.000004232 41 1 -0.000000130 0.000008902 -0.000004400 42 1 0.000000787 0.000002767 -0.000000094 43 1 -0.000002416 0.000001762 0.000003498 44 1 0.000013354 -0.000007514 0.000010821 45 1 -0.000011773 -0.000004465 0.000016109 46 1 0.000002028 0.000001119 0.000001282 47 1 0.000002291 0.000000404 -0.000000376 48 1 -0.000004629 0.000004387 0.000002799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092668 RMS 0.000023647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102046 RMS 0.000018853 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 10 11 12 13 14 15 16 17 18 20 19 21 22 23 24 25 26 DE= -1.92D-06 DEPred=-2.29D-06 R= 8.40D-01 TightC=F SS= 1.41D+00 RLast= 1.46D-02 DXNew= 1.8088D-01 4.3851D-02 Trust test= 8.40D-01 RLast= 1.46D-02 DXMaxT set to 1.08D-01 ITU= 1 1 1 -1 0 -1 -1 1 1 1 -1 1 1 -1 1 1 1 1 1 1 ITU= 0 1 1 -1 1 0 Eigenvalues --- 0.00201 0.00283 0.00359 0.00701 0.00773 Eigenvalues --- 0.01042 0.01144 0.01254 0.01525 0.01577 Eigenvalues --- 0.01748 0.01812 0.01887 0.02035 0.02047 Eigenvalues --- 0.02092 0.02122 0.02132 0.02151 0.02174 Eigenvalues --- 0.02175 0.02200 0.02209 0.02216 0.02227 Eigenvalues --- 0.02230 0.02239 0.02253 0.02257 0.02261 Eigenvalues --- 0.02342 0.02460 0.02536 0.03011 0.03488 Eigenvalues --- 0.03685 0.04495 0.04737 0.05059 0.05369 Eigenvalues --- 0.05556 0.05632 0.05758 0.06257 0.06891 Eigenvalues --- 0.07011 0.07749 0.08082 0.09545 0.12496 Eigenvalues --- 0.15559 0.15618 0.15886 0.15977 0.15998 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16007 Eigenvalues --- 0.16010 0.16030 0.16103 0.16288 0.16626 Eigenvalues --- 0.18723 0.19047 0.20506 0.22014 0.22341 Eigenvalues --- 0.22635 0.22866 0.23348 0.23527 0.23752 Eigenvalues --- 0.24103 0.24346 0.24612 0.24958 0.24996 Eigenvalues --- 0.25004 0.25121 0.25298 0.25764 0.25798 Eigenvalues --- 0.28901 0.29152 0.29514 0.30095 0.31528 Eigenvalues --- 0.32368 0.33536 0.34354 0.34484 0.34524 Eigenvalues --- 0.34570 0.34673 0.35104 0.35231 0.35392 Eigenvalues --- 0.35422 0.35442 0.35485 0.35517 0.35578 Eigenvalues --- 0.35769 0.35886 0.35953 0.36498 0.37696 Eigenvalues --- 0.37891 0.38852 0.41445 0.41856 0.42277 Eigenvalues --- 0.43140 0.43813 0.45130 0.45213 0.46081 Eigenvalues --- 0.46468 0.46711 0.46902 0.47180 0.47668 Eigenvalues --- 0.47936 0.48621 0.49070 0.49928 0.51334 Eigenvalues --- 0.52441 0.53029 0.53726 0.55221 0.58586 Eigenvalues --- 0.63000 0.65526 1.22239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 RFO step: Lambda=-1.33794638D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92394 0.13782 0.08519 -0.04800 -0.09030 RFO-DIIS coefs: -0.00865 Iteration 1 RMS(Cart)= 0.00176263 RMS(Int)= 0.00000229 Iteration 2 RMS(Cart)= 0.00000189 RMS(Int)= 0.00000196 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29378 0.00002 -0.00015 0.00021 0.00006 3.29383 R2 3.23658 -0.00001 0.00006 -0.00006 -0.00000 3.23658 R3 2.57211 0.00002 0.00003 0.00001 0.00004 2.57215 R4 2.54602 -0.00001 -0.00006 -0.00000 -0.00007 2.54595 R5 2.66378 0.00002 -0.00006 0.00006 0.00001 2.66379 R6 1.84004 0.00001 0.00003 -0.00005 -0.00002 1.84002 R7 2.56760 -0.00006 -0.00002 -0.00008 -0.00010 2.56750 R8 2.55069 0.00002 0.00004 0.00002 0.00006 2.55074 R9 2.73146 -0.00001 -0.00010 0.00014 0.00004 2.73150 R10 2.50707 0.00001 0.00002 -0.00004 -0.00002 2.50706 R11 2.56882 -0.00001 -0.00005 0.00005 0.00000 2.56883 R12 2.49935 -0.00002 -0.00007 0.00002 -0.00005 2.49930 R13 2.46998 -0.00002 -0.00000 -0.00003 -0.00003 2.46995 R14 2.60570 0.00001 -0.00003 0.00005 0.00001 2.60571 R15 2.20930 0.00000 -0.00004 0.00003 -0.00001 2.20929 R16 2.04358 -0.00000 0.00001 -0.00001 -0.00000 2.04358 R17 2.04446 0.00001 0.00004 -0.00002 0.00002 2.04448 R18 2.93157 0.00003 -0.00021 0.00032 0.00011 2.93169 R19 2.06375 -0.00002 0.00011 -0.00010 0.00001 2.06376 R20 2.06474 0.00001 0.00004 -0.00002 0.00002 2.06476 R21 2.95559 -0.00005 -0.00023 -0.00004 -0.00028 2.95532 R22 2.87123 0.00003 0.00002 0.00010 0.00011 2.87134 R23 2.88756 0.00000 0.00009 -0.00002 0.00007 2.88763 R24 2.83499 -0.00001 -0.00000 -0.00001 -0.00001 2.83498 R25 2.06854 0.00000 0.00003 -0.00004 -0.00000 2.06854 R26 2.06449 0.00000 0.00001 -0.00001 0.00000 2.06449 R27 2.06422 -0.00000 0.00003 -0.00003 -0.00000 2.06422 R28 2.06555 -0.00000 -0.00000 0.00000 -0.00000 2.06555 R29 2.59898 -0.00000 0.00001 -0.00001 -0.00001 2.59897 R30 2.04177 -0.00000 0.00001 -0.00000 0.00000 2.04177 R31 2.76601 0.00001 -0.00003 0.00005 0.00002 2.76603 R32 2.69104 -0.00000 0.00009 -0.00007 0.00002 2.69107 R33 2.65338 0.00001 -0.00005 0.00006 0.00001 2.65339 R34 2.65212 0.00001 -0.00008 0.00008 -0.00000 2.65211 R35 2.61441 -0.00001 -0.00001 -0.00002 -0.00002 2.61439 R36 2.05141 -0.00000 0.00004 -0.00004 0.00000 2.05142 R37 2.65395 0.00000 -0.00006 0.00005 -0.00001 2.65394 R38 2.04982 0.00000 0.00002 -0.00001 0.00001 2.04983 R39 2.65143 0.00000 -0.00005 0.00003 -0.00001 2.65142 R40 2.61714 -0.00000 0.00001 -0.00002 -0.00001 2.61713 R41 2.05003 -0.00000 0.00001 -0.00001 0.00001 2.05004 R42 2.04955 -0.00001 0.00001 -0.00003 -0.00001 2.04954 R43 2.63741 0.00001 -0.00003 0.00003 0.00000 2.63741 R44 2.63632 -0.00000 0.00004 -0.00004 -0.00001 2.63632 R45 2.62047 0.00001 0.00000 0.00001 0.00001 2.62047 R46 2.04570 -0.00001 -0.00003 0.00002 -0.00001 2.04569 R47 2.62042 0.00001 -0.00004 0.00007 0.00003 2.62045 R48 2.62835 -0.00000 0.00004 -0.00006 -0.00002 2.62833 R49 2.04796 0.00000 -0.00001 0.00001 0.00000 2.04797 R50 2.61733 0.00001 -0.00002 0.00005 0.00003 2.61735 R51 2.04846 -0.00000 0.00002 -0.00001 0.00001 2.04847 A1 1.55972 -0.00001 0.00002 -0.00004 -0.00002 1.55970 A2 1.85576 0.00001 0.00005 0.00001 0.00006 1.85583 A3 1.91533 0.00002 -0.00003 0.00005 0.00001 1.91534 A4 2.12223 -0.00002 0.00031 -0.00031 -0.00002 2.12222 A5 2.23949 -0.00000 -0.00012 0.00010 -0.00004 2.23945 A6 1.77451 -0.00002 0.00000 -0.00003 -0.00003 1.77447 A7 1.77885 -0.00002 0.00001 -0.00006 -0.00005 1.77880 A8 1.95441 -0.00000 0.00005 -0.00005 0.00001 1.95441 A9 2.02349 0.00003 0.00001 0.00005 0.00006 2.02354 A10 2.11324 -0.00000 -0.00003 0.00009 0.00006 2.11330 A11 2.14641 -0.00003 0.00002 -0.00014 -0.00012 2.14629 A12 1.93253 -0.00000 0.00002 -0.00002 0.00001 1.93254 A13 2.13584 -0.00002 0.00012 -0.00027 -0.00016 2.13568 A14 2.21465 0.00002 -0.00014 0.00031 0.00017 2.21482 A15 1.97007 -0.00010 0.00003 -0.00043 -0.00040 1.96967 A16 1.87681 0.00002 0.00001 0.00010 0.00011 1.87692 A17 1.88642 0.00004 -0.00011 0.00015 0.00003 1.88646 A18 1.93229 0.00001 -0.00004 0.00000 -0.00004 1.93225 A19 1.90453 0.00004 -0.00011 0.00030 0.00019 1.90472 A20 1.89165 -0.00002 0.00023 -0.00011 0.00012 1.89177 A21 1.91740 0.00002 -0.00015 0.00005 -0.00010 1.91731 A22 1.92634 -0.00003 0.00021 -0.00015 0.00006 1.92640 A23 1.86416 0.00004 -0.00011 0.00022 0.00011 1.86427 A24 1.90236 0.00001 0.00010 -0.00002 0.00008 1.90244 A25 1.92769 -0.00007 -0.00003 -0.00043 -0.00046 1.92723 A26 1.92584 0.00004 -0.00002 0.00033 0.00031 1.92615 A27 1.94014 0.00000 0.00006 -0.00005 0.00001 1.94015 A28 1.92587 -0.00001 0.00038 -0.00031 0.00006 1.92593 A29 1.87948 0.00000 -0.00010 0.00010 -0.00000 1.87947 A30 1.92331 0.00002 -0.00042 0.00043 0.00001 1.92332 A31 1.90495 -0.00000 0.00003 -0.00003 0.00000 1.90495 A32 1.88874 -0.00001 0.00007 -0.00014 -0.00008 1.88866 A33 1.92497 -0.00000 -0.00017 0.00009 -0.00008 1.92489 A34 1.93293 0.00000 0.00009 -0.00003 0.00006 1.93300 A35 1.93133 -0.00001 0.00010 -0.00012 -0.00003 1.93130 A36 1.89395 0.00000 -0.00001 0.00003 0.00002 1.89397 A37 1.89048 0.00000 -0.00006 0.00008 0.00002 1.89049 A38 1.88900 0.00000 0.00005 -0.00004 0.00000 1.88901 A39 1.98710 0.00001 -0.00000 0.00001 0.00001 1.98710 A40 2.14006 -0.00004 0.00019 -0.00030 -0.00012 2.13994 A41 2.15602 0.00003 -0.00017 0.00029 0.00011 2.15613 A42 1.93207 0.00001 -0.00002 0.00004 0.00003 1.93210 A43 2.10268 -0.00002 0.00000 -0.00010 -0.00010 2.10258 A44 2.24829 0.00001 0.00001 0.00005 0.00007 2.24836 A45 1.99144 -0.00000 -0.00005 0.00004 -0.00001 1.99143 A46 2.08872 -0.00000 0.00001 -0.00004 -0.00003 2.08869 A47 2.20299 0.00001 0.00004 0.00000 0.00004 2.20304 A48 2.11556 0.00001 0.00001 0.00003 0.00004 2.11560 A49 2.09697 0.00000 0.00002 -0.00001 0.00001 2.09698 A50 2.07066 -0.00001 -0.00003 -0.00002 -0.00005 2.07061 A51 2.11126 0.00001 0.00001 0.00002 0.00003 2.11129 A52 2.09640 0.00001 -0.00002 0.00005 0.00003 2.09643 A53 2.07546 -0.00001 0.00000 -0.00006 -0.00006 2.07540 A54 2.09249 -0.00000 0.00007 -0.00005 0.00002 2.09251 A55 2.10068 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-3.09972 D43 -0.96011 -0.00001 -0.00052 0.00029 -0.00023 -0.96034 D44 1.09791 -0.00003 -0.00029 -0.00000 -0.00029 1.09762 D45 1.06410 0.00004 -0.00029 0.00032 0.00003 1.06414 D46 -3.07976 0.00005 -0.00053 0.00062 0.00009 -3.07967 D47 -1.02174 0.00004 -0.00030 0.00033 0.00003 -1.02170 D48 0.01804 0.00000 -0.00031 -0.00037 -0.00067 0.01737 D49 -3.09879 0.00001 -0.00018 0.00035 0.00016 -3.09862 D50 2.10250 0.00001 -0.00057 -0.00041 -0.00099 2.10151 D51 -1.01433 0.00002 -0.00045 0.00030 -0.00015 -1.01447 D52 -2.07615 -0.00001 -0.00048 -0.00050 -0.00098 -2.07713 D53 1.09021 0.00000 -0.00036 0.00021 -0.00015 1.09007 D54 1.02096 -0.00000 -0.00082 0.00013 -0.00069 1.02027 D55 3.11783 -0.00000 -0.00088 0.00020 -0.00068 3.11715 D56 -1.07053 -0.00000 -0.00069 0.00005 -0.00065 -1.07117 D57 -1.11983 0.00000 -0.00104 0.00026 -0.00078 -1.12061 D58 0.97703 0.00000 -0.00110 0.00033 -0.00077 0.97627 D59 3.07186 0.00000 -0.00092 0.00018 -0.00074 3.07113 D60 3.09155 -0.00000 -0.00089 0.00019 -0.00069 3.09085 D61 -1.09477 0.00000 -0.00095 0.00027 -0.00068 -1.09545 D62 1.00006 -0.00000 -0.00077 0.00012 -0.00065 0.99941 D63 2.28392 -0.00000 0.00027 -0.00024 0.00003 2.28395 D64 -0.86300 -0.00002 -0.00023 -0.00051 -0.00074 -0.86374 D65 -1.85011 0.00000 0.00031 -0.00022 0.00009 -1.85002 D66 1.28616 -0.00001 -0.00019 -0.00049 -0.00068 1.28547 D67 0.23159 0.00001 0.00014 -0.00009 0.00005 0.23164 D68 -2.91533 -0.00001 -0.00036 -0.00037 -0.00073 -2.91605 D69 -0.00904 0.00003 -0.00012 0.00096 0.00084 -0.00820 D70 3.14117 0.00003 0.00009 0.00059 0.00068 -3.14134 D71 3.11441 0.00001 -0.00001 0.00052 0.00051 3.11491 D72 -0.01856 0.00000 0.00020 0.00014 0.00034 -0.01822 D73 2.99606 0.00002 0.00006 0.00203 0.00210 2.99816 D74 -0.14615 0.00002 -0.00010 0.00213 0.00202 -0.14413 D75 -0.15459 0.00003 -0.00016 0.00243 0.00227 -0.15232 D76 2.98638 0.00003 -0.00032 0.00252 0.00220 2.98858 D77 3.13606 0.00000 -0.00022 0.00027 0.00005 3.13611 D78 -0.01772 0.00001 -0.00027 0.00050 0.00023 -0.01748 D79 -0.00493 0.00000 -0.00006 0.00018 0.00012 -0.00480 D80 3.12449 0.00001 -0.00010 0.00041 0.00030 3.12479 D81 -3.13760 -0.00000 0.00023 -0.00025 -0.00002 -3.13762 D82 -0.00211 -0.00000 0.00020 -0.00026 -0.00007 -0.00218 D83 0.00339 -0.00000 0.00007 -0.00016 -0.00009 0.00330 D84 3.13887 -0.00000 0.00003 -0.00017 -0.00014 3.13874 D85 0.00305 -0.00000 -0.00003 -0.00005 -0.00008 0.00297 D86 3.13893 0.00000 0.00003 0.00001 0.00003 3.13896 D87 -3.12650 -0.00001 0.00001 -0.00028 -0.00026 -3.12677 D88 0.00937 -0.00000 0.00007 -0.00022 -0.00015 0.00922 D89 3.14025 -0.00000 0.00016 -0.00010 0.00006 3.14031 D90 0.00042 -0.00000 0.00011 -0.00010 0.00001 0.00043 D91 0.00434 -0.00000 0.00010 -0.00016 -0.00006 0.00428 D92 -3.13549 -0.00000 0.00005 -0.00016 -0.00011 -3.13560 D93 3.14143 0.00000 -0.00015 0.00012 -0.00003 3.14140 D94 0.00175 0.00000 -0.00011 0.00010 -0.00001 0.00174 D95 -0.00193 0.00000 -0.00010 0.00012 0.00002 -0.00191 D96 3.14158 0.00000 -0.00006 0.00010 0.00004 -3.14156 D97 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 D98 -3.13545 0.00000 0.00004 0.00002 0.00006 -3.13538 D99 3.13965 -0.00000 -0.00003 0.00004 0.00000 3.13966 D100 0.00421 0.00000 0.00000 0.00005 0.00005 0.00426 D101 -3.12454 0.00001 0.00005 0.00080 0.00084 -3.12370 D102 0.01313 0.00001 0.00001 0.00059 0.00060 0.01373 D103 -0.00643 0.00000 -0.00007 0.00012 0.00005 -0.00638 D104 3.13124 -0.00000 -0.00011 -0.00008 -0.00020 3.13104 D105 0.00963 -0.00003 -0.00012 -0.00101 -0.00113 0.00850 D106 3.12421 -0.00001 0.00004 -0.00096 -0.00091 3.12330 D107 -3.10804 -0.00002 0.00001 -0.00033 -0.00032 -3.10836 D108 0.00654 -0.00000 0.00017 -0.00027 -0.00011 0.00643 D109 -3.14078 -0.00000 -0.00001 0.00002 0.00000 -3.14078 D110 0.00117 0.00000 -0.00002 0.00012 0.00010 0.00127 D111 0.00477 0.00001 0.00003 0.00022 0.00025 0.00501 D112 -3.13647 0.00001 0.00002 0.00033 0.00034 -3.13613 D113 -3.13686 -0.00000 0.00002 -0.00011 -0.00009 -3.13695 D114 -0.00060 0.00000 0.00005 -0.00007 -0.00001 -0.00061 D115 0.00437 -0.00000 0.00003 -0.00022 -0.00019 0.00419 D116 3.14064 -0.00000 0.00007 -0.00017 -0.00011 3.14053 D117 -0.00434 0.00000 0.00006 0.00006 0.00013 -0.00422 D118 3.13155 0.00000 0.00008 0.00007 0.00015 3.13171 D119 -3.14054 0.00000 0.00003 0.00002 0.00005 -3.14049 D120 -0.00464 0.00000 0.00005 0.00003 0.00007 -0.00457 D121 3.11378 0.00002 -0.00000 0.00023 0.00023 3.11401 D122 -0.00113 0.00000 -0.00017 0.00018 0.00002 -0.00111 D123 -0.02224 0.00001 -0.00003 0.00023 0.00020 -0.02203 D124 -3.13715 -0.00000 -0.00019 0.00018 -0.00001 -3.13716 Item Value Threshold Converged? Maximum Force 0.000102 0.000002 NO RMS Force 0.000019 0.000001 NO Maximum Displacement 0.013375 0.000006 NO RMS Displacement 0.001763 0.000004 NO Predicted change in Energy=-6.395914D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.892388 8.106431 6.730033 2 9 0 -1.803748 10.943415 2.999164 3 9 0 2.389784 9.354551 -0.059040 4 8 0 1.185179 8.323760 4.463042 5 7 0 1.088932 11.287284 4.955337 6 7 0 2.377576 11.056003 5.318472 7 7 0 2.211232 12.977370 4.107522 8 7 0 -0.461934 7.305714 6.528137 9 7 0 3.547300 3.963628 12.097959 10 6 0 2.998058 12.100799 4.786049 11 6 0 1.016216 12.424486 4.231852 12 6 0 0.043404 10.324702 5.219194 13 6 0 0.056179 9.133599 4.225265 14 6 0 -1.257014 8.304136 4.407621 15 6 0 -1.269058 7.081590 3.490980 16 6 0 -1.411872 7.880333 5.838365 17 6 0 -2.158351 7.379347 8.096034 18 6 0 -0.861456 7.017246 7.815959 19 6 0 2.796325 4.484700 11.369038 20 6 0 0.074338 6.370850 8.737336 21 6 0 -0.234244 6.216372 10.098382 22 6 0 0.651331 5.598832 10.963482 23 6 0 1.880661 5.119687 10.482319 24 6 0 2.201992 5.271862 9.125043 25 6 0 1.306645 5.890185 8.268278 26 6 0 0.169393 9.636867 2.796060 27 6 0 1.243536 9.255212 1.990821 28 6 0 1.342707 9.740716 0.695687 29 6 0 0.407292 10.606839 0.150053 30 6 0 -0.664632 11.000262 0.944201 31 6 0 -0.760994 10.513453 2.237288 32 1 0 4.064574 12.236044 4.903154 33 1 0 0.081282 12.803489 3.841031 34 1 0 1.030764 7.882742 5.317292 35 1 0 -2.099331 8.954115 4.150267 36 1 0 -2.716302 7.245506 9.011547 37 1 0 -1.173957 6.593208 10.490023 38 1 0 0.403886 5.486909 12.013656 39 1 0 3.151232 4.902190 8.752019 40 1 0 1.553030 6.002411 7.218046 41 1 0 1.996804 8.584201 2.383517 42 1 0 0.520459 10.965235 -0.866426 43 1 0 -1.422113 11.682444 0.575544 44 1 0 -0.910549 10.854492 5.174853 45 1 0 0.180091 9.945236 6.234652 46 1 0 -0.405691 6.444813 3.697446 47 1 0 -2.177454 6.493914 3.641487 48 1 0 -1.228475 7.385831 2.441920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.811756 0.000000 3 F 8.691988 5.427966 0.000000 4 O 4.670442 4.235471 4.791954 0.000000 5 N 5.396135 3.508911 5.529163 3.005676 0.000000 6 N 6.202015 4.782816 5.640277 3.101407 1.358661 7 N 7.526656 4.635245 5.524213 4.778626 2.198804 8 N 2.566908 5.242803 7.464645 2.830904 4.553217 9 N 9.351312 12.654612 13.348952 9.103973 10.521243 10 C 7.377764 5.252603 5.602390 4.202010 2.082121 11 C 6.337483 3.415448 5.451876 4.110712 1.349795 12 C 3.977717 2.953525 5.857171 2.424703 1.445446 13 C 4.002872 2.870206 4.883625 1.409616 2.497587 14 C 2.847302 3.041129 5.861192 2.442901 3.834401 15 C 3.765230 3.929563 5.581767 2.917391 5.039079 16 C 1.743020 4.194889 7.169748 2.972005 4.317531 17 C 1.712723 6.229479 9.544223 5.026902 5.973341 18 C 2.547596 6.285239 8.834544 4.139777 5.497309 19 C 8.185277 11.529547 12.429066 8.063929 9.503994 20 C 3.980323 7.573782 9.572878 4.828812 6.285240 21 C 4.688691 8.672206 10.950201 6.181659 7.342742 22 C 6.063670 9.900623 11.773854 7.068660 8.285396 23 C 6.766261 10.172919 11.371610 6.854303 8.319472 24 C 6.302663 9.259528 10.052412 5.664119 7.403421 25 C 4.990974 7.935568 9.084011 4.518503 6.336533 26 C 5.214678 2.375206 3.627870 2.352637 2.869129 27 C 6.394192 3.626669 2.350677 2.642515 3.597440 28 C 7.551175 4.080769 1.347258 4.028094 4.538820 29 C 7.774063 3.622074 2.354192 4.941602 4.900856 30 C 6.842003 2.350254 3.611691 4.792463 4.387092 31 C 5.524613 1.361124 4.067380 3.679174 3.377696 32 H 8.294004 6.303433 5.977566 4.877559 3.123670 33 H 6.265093 2.778840 5.695166 4.655476 2.134459 34 H 4.175763 4.772409 5.737430 0.973696 3.424222 35 H 2.828904 2.317266 6.166909 3.359044 4.031977 36 H 2.444894 7.117305 10.620533 6.088767 6.875217 37 H 4.402315 8.685269 11.472053 6.699615 7.601827 38 H 6.756034 10.766066 12.831697 8.103698 9.161523 39 H 7.133087 9.702761 9.901418 5.828193 7.709559 40 H 4.942347 7.313032 8.055618 3.621329 5.767592 41 H 6.559318 4.515430 2.591131 2.247440 3.839940 42 H 8.804912 4.510566 2.596257 5.985188 5.858310 43 H 7.268240 2.562371 4.511357 5.761195 5.063999 44 H 3.728016 2.353579 6.366762 3.362046 2.057528 45 H 3.614793 3.924329 6.696432 2.603457 2.064880 46 H 4.259252 4.762308 5.512933 2.578264 5.221658 47 H 3.556748 4.511130 6.537339 3.915429 5.947425 48 H 4.655726 3.646624 4.818968 3.284870 5.187386 6 7 8 9 10 6 N 0.000000 7 N 2.277218 0.000000 8 N 4.857033 6.721077 0.000000 9 N 9.880865 12.119394 7.633243 0.000000 10 C 1.326677 1.359364 6.164354 10.953504 0.000000 11 C 2.215127 1.322574 5.801697 11.826587 2.083172 12 C 2.448063 3.601659 3.329112 10.002897 3.474495 13 C 3.206185 4.408252 2.985436 10.044692 4.215852 14 C 4.648943 5.827342 2.474992 10.052996 5.715199 15 C 5.695052 6.874064 3.150556 10.344036 6.714011 16 C 4.971426 6.488643 1.307041 8.894745 6.194125 17 C 6.465855 8.144897 2.311180 7.761250 7.735417 18 C 5.748072 7.662702 1.378883 6.862742 7.065318 19 C 8.942412 11.189164 6.481411 1.169105 10.068834 20 C 6.240529 8.345514 2.458072 5.399071 7.549380 21 C 7.286369 9.358517 3.739673 4.834588 8.561258 22 C 8.039078 10.192169 4.881095 3.513910 9.270566 23 C 7.883659 10.123759 5.089402 2.593155 9.079206 24 C 6.926550 9.195132 4.239926 3.515617 8.129881 25 C 6.044330 8.267911 2.856516 4.837211 7.318369 26 C 3.640409 4.128922 4.445362 11.407069 4.246453 27 C 3.949956 4.389911 5.224597 11.638833 4.357639 28 C 4.916409 4.782351 6.572933 12.970998 5.004123 29 C 5.549443 4.953300 7.234151 14.026559 5.516924 30 C 5.328450 4.710217 6.698591 13.844165 5.420911 31 C 4.431554 4.289847 5.365670 12.597398 4.811063 32 H 2.100226 2.148830 6.887525 10.975685 1.081416 33 H 3.241836 2.153588 6.143383 12.583056 3.145539 34 H 3.447243 5.367707 2.006802 8.226169 4.684493 35 H 5.081863 5.896555 3.324540 10.952406 6.024053 36 H 7.355697 9.010234 3.354567 7.715528 8.607126 37 H 7.699017 9.641232 4.087931 5.638299 8.959609 38 H 8.929488 11.039949 5.843681 3.494073 10.134672 39 H 7.089232 9.362878 4.876223 3.497582 8.220241 40 H 5.461414 7.665418 2.496928 5.652195 6.722578 41 H 3.856002 4.724204 4.985759 10.868492 4.375058 42 H 6.458334 5.625616 8.308837 15.041927 6.275227 43 H 6.109454 5.230000 7.450576 14.732320 6.118929 44 H 3.297422 3.923178 3.824456 10.737123 4.120881 45 H 2.627190 4.224222 2.732290 9.027520 3.832211 46 H 5.624711 7.049166 2.959245 9.609945 6.690347 47 H 6.661323 7.843019 3.454675 10.520792 7.715770 48 H 5.894770 6.772822 4.158266 11.303034 6.751996 11 12 13 14 15 11 C 0.000000 12 C 2.516010 0.000000 13 C 3.428068 1.551382 0.000000 14 C 4.709115 2.536223 1.563886 0.000000 15 C 5.858149 3.902186 2.550719 1.528068 0.000000 16 C 5.396834 2.911380 2.515540 1.500206 2.483667 17 C 7.103746 4.668945 4.792119 3.907944 4.699577 18 C 6.753498 4.301305 4.267798 3.664604 4.344620 19 C 10.823512 8.916545 8.952886 8.915098 9.237693 20 C 7.604804 5.292563 5.290738 4.925091 5.462061 21 C 8.632526 6.384507 6.564150 6.147322 6.743678 22 C 9.593620 7.463261 7.632324 7.344369 7.856510 23 C 9.652755 7.626806 7.654472 7.542391 7.915087 24 C 8.746966 6.741390 6.597375 6.588890 6.860464 25 C 7.685973 5.527895 5.331919 5.225340 5.556642 26 C 3.247988 2.522017 1.519447 2.531391 3.013552 27 C 3.888212 3.606456 2.533248 3.605305 3.645304 28 C 4.451257 4.742505 3.805478 4.754027 4.658963 29 C 4.509514 5.090011 4.347536 5.118520 5.138027 30 C 3.957564 4.385575 3.843095 4.428916 4.712473 31 C 3.284632 3.094260 2.554177 3.136473 3.688842 32 H 3.127082 4.463510 5.113895 6.635115 7.550514 33 H 1.081890 2.836398 3.690035 4.728239 5.889489 34 H 4.669671 2.635843 1.925353 2.497800 3.044083 35 H 4.664415 2.759063 2.164270 1.094624 2.151827 36 H 7.974899 5.610647 5.844659 4.944325 5.709469 37 H 8.829800 6.571731 6.871246 6.319001 7.016706 38 H 10.443247 8.348586 8.606875 8.279319 8.830501 39 H 9.031896 7.179351 6.926448 7.062554 7.208834 40 H 7.102716 4.995655 4.582754 4.592686 4.797898 41 H 4.373292 3.858261 2.731281 3.842235 3.761671 42 H 5.326127 6.137805 5.431000 6.168990 6.105085 43 H 4.456980 5.055165 4.690674 5.111266 5.448949 44 H 2.658300 1.092094 2.190377 2.685703 4.147137 45 H 3.294995 1.092626 2.170655 2.845439 4.222349 46 H 6.169595 4.191771 2.778756 2.164759 1.092482 47 H 6.761638 4.700670 3.506829 2.170500 1.092336 48 H 5.799185 4.238855 2.808086 2.169811 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.430080 0.000000 18 C 2.226827 1.375317 0.000000 19 C 7.734829 6.606085 5.693638 0.000000 20 C 3.590458 2.532437 1.463719 4.229968 0.000000 21 C 4.722638 3.010664 2.498849 3.714513 1.404112 22 C 5.977364 4.391675 3.769260 2.450870 2.425832 23 C 6.326788 5.207114 4.269591 1.424051 2.805918 24 C 5.537724 4.951055 3.760954 2.451198 2.425903 25 C 4.153974 3.775377 2.485059 3.716079 1.403437 26 C 3.852457 6.213253 5.755385 10.341254 6.780462 27 C 4.872893 7.236390 6.585722 10.635784 7.429808 28 C 6.123387 8.520482 7.935610 11.985789 8.810953 29 C 6.565066 8.951974 8.559265 13.002065 9.581017 30 C 5.851937 8.154198 7.945076 12.771374 9.094531 31 C 4.508294 6.789707 6.584461 11.506052 7.753036 32 H 7.059624 8.515092 7.745067 10.173468 8.063712 33 H 5.518724 7.248608 7.083038 11.543163 8.084102 34 H 2.497598 4.259727 3.251603 7.161531 3.859698 35 H 2.115486 4.248818 4.326788 9.800702 5.695551 36 H 3.489072 1.080456 2.218555 6.600672 2.937326 37 H 4.832309 2.705223 2.725450 4.580569 2.163237 38 H 6.867290 5.049173 4.643671 2.672774 3.409432 39 H 6.179048 5.895617 4.631559 2.673769 3.409466 40 H 3.771041 4.054771 2.686472 4.591292 2.151864 41 H 4.904128 7.165880 6.335332 9.908820 6.997558 42 H 7.629204 10.018000 9.637434 14.031518 10.655499 43 H 6.492568 8.695773 8.631456 13.641930 9.852272 44 H 3.088234 4.708178 4.658574 9.627206 5.810709 45 H 2.637274 3.939143 3.486902 7.938769 4.364728 46 H 2.767067 4.826257 4.183008 8.540976 5.063240 47 H 2.708237 4.541733 4.408168 9.406936 5.572556 48 H 3.437151 5.730071 5.399153 10.213178 6.508438 21 22 23 24 25 21 C 0.000000 22 C 1.383474 0.000000 23 C 2.413079 1.404403 0.000000 24 C 2.788321 2.427204 1.403071 0.000000 25 C 2.414543 2.788987 2.413532 1.384924 0.000000 26 C 8.073822 9.123857 9.078101 7.952405 6.728754 27 C 8.783560 9.707135 9.466469 8.226958 7.122771 28 C 10.164568 11.093279 10.836119 9.579304 8.495412 29 C 10.892980 11.919310 11.791326 10.594025 9.431927 30 C 10.337788 11.458325 11.490664 10.390297 9.145541 31 C 8.974361 10.114080 10.200567 9.148482 7.875441 32 H 9.039175 9.614073 9.302639 8.354244 7.694164 33 H 9.090880 10.146987 10.314324 9.441589 8.300350 34 H 5.218798 6.102432 5.918978 4.763133 3.571374 35 H 6.808366 8.077374 8.404644 7.537158 6.160061 36 H 2.898437 4.226410 5.273930 5.300733 4.309692 37 H 1.085563 2.131813 3.391462 3.873778 3.403495 38 H 2.146533 1.084722 2.158868 3.409328 3.873689 39 H 3.873141 3.409601 2.157682 1.084832 2.147706 40 H 3.396537 3.873529 3.397355 2.142776 1.084568 41 H 8.372773 9.183601 8.809479 7.514110 6.508798 42 H 11.972815 12.990849 12.838014 11.622027 10.479363 43 H 11.044158 12.215514 12.333786 11.283777 10.008724 44 H 6.797844 7.973058 8.297471 7.513832 6.255363 45 H 5.385584 6.440119 6.649852 5.855158 4.674206 46 H 6.407305 7.391094 7.281337 6.134707 4.912455 47 H 6.748672 7.900304 8.071788 7.123365 5.823283 48 H 7.808811 8.907528 8.913481 7.803915 6.527652 26 27 28 29 30 26 C 0.000000 27 C 1.395656 0.000000 28 C 2.408116 1.386694 0.000000 29 C 2.828214 2.432000 1.386682 0.000000 30 C 2.446186 2.789573 2.382776 1.390853 0.000000 31 C 1.395080 2.379508 2.720150 2.393776 1.385043 32 H 5.134978 5.032424 5.598035 6.214659 6.290139 33 H 3.335749 4.167059 4.567818 4.307537 3.492798 34 H 3.189910 3.604769 4.990853 5.874503 5.631804 35 H 2.728943 3.991069 4.939685 5.001636 4.064965 36 H 7.257969 8.307216 9.584110 9.979052 9.131791 37 H 8.382452 9.228596 10.591007 11.203774 10.526360 38 H 10.111440 10.740687 12.127353 12.921253 12.412559 39 H 8.172025 8.264497 9.570088 10.680171 10.616465 40 H 5.888776 6.164445 7.520660 8.512931 8.322119 41 H 2.148891 1.082533 2.148055 3.406754 3.871979 42 H 3.911728 3.407474 2.148426 1.083737 2.164264 43 H 3.412912 3.873003 3.380677 2.164415 1.084002 44 H 2.882280 4.163633 5.136204 5.200640 4.240300 45 H 3.452407 4.429125 5.663359 6.124678 5.460358 46 H 3.366367 3.678432 4.788573 5.528779 5.329120 47 H 4.012554 4.696024 5.622366 5.982238 5.465451 48 H 2.673315 3.131919 3.899460 4.278233 3.952872 31 32 33 34 35 31 C 0.000000 32 H 5.775835 0.000000 33 H 2.919878 4.161336 0.000000 34 H 4.429160 5.322288 5.224424 0.000000 35 H 2.807520 7.023647 4.434905 3.508173 0.000000 36 H 7.771311 9.368278 8.090234 5.300386 5.189609 37 H 9.145845 9.512987 9.184351 5.768955 6.828082 38 H 11.054432 10.464736 10.973979 7.139628 8.951006 39 H 9.446349 8.332669 9.796577 5.017712 8.072338 40 H 7.107190 7.108077 7.734658 2.724201 5.609239 41 H 3.368805 4.894916 4.857568 3.167382 4.476222 42 H 3.388108 6.889395 5.072692 6.928243 6.006257 43 H 2.136589 7.009880 3.765680 6.552749 4.547642 44 H 2.961074 5.170527 2.561523 3.552503 2.464632 45 H 4.145772 4.702116 3.729449 2.412276 3.243878 46 H 4.337295 7.414537 6.378912 2.599028 3.061055 47 H 4.487184 8.574775 6.704658 3.876832 2.513473 48 H 3.168980 7.589374 5.746651 3.690372 2.477167 36 37 38 39 40 36 H 0.000000 37 H 2.233878 0.000000 38 H 4.673424 2.456612 0.000000 39 H 6.323483 4.958574 4.304426 0.000000 40 H 4.794697 4.300154 4.958241 2.473421 0.000000 41 H 8.242345 8.929345 10.240614 7.446323 5.498658 42 H 11.040261 12.286359 13.997220 11.670303 9.542249 43 H 9.619121 11.147143 13.135804 11.564691 9.232393 44 H 5.568280 6.817548 8.792492 8.045128 5.812619 45 H 4.836195 5.583702 7.302305 6.371588 4.289277 46 H 5.849761 6.837497 8.410253 6.370252 4.053015 47 H 5.449109 6.922377 8.818763 7.552881 5.191325 48 H 6.737456 8.087223 9.893869 8.072649 5.697543 41 42 43 44 45 41 H 0.000000 42 H 4.290810 0.000000 43 H 4.955489 2.523342 0.000000 44 H 4.625849 6.209437 4.701154 0.000000 45 H 4.470358 7.182030 6.132736 1.771839 0.000000 46 H 3.474963 6.490061 6.181599 4.677914 4.362742 47 H 4.834895 6.898748 6.073828 4.792796 4.918754 48 H 3.441209 5.178423 4.688469 4.427371 4.787424 46 47 48 46 H 0.000000 47 H 1.773326 0.000000 48 H 1.771675 1.770604 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): 0.2418800 0.0696910 0.0645632 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 3124.5165848613 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-12668.chk" B after Tr= -0.000908 0.000146 -0.000125 Rot= 1.000000 -0.000006 -0.000017 0.000017 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2557. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 1275 225. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2557. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2020 90. Error on total polarization charges = 0.00863 SCF Done: E(RM06L) = -1795.28593453 A.U. after 8 cycles NFock= 8 Conv=0.38D-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 -0.000010935 0.000019174 0.000020542 2 9 -0.000010995 -0.000008818 0.000005729 3 9 0.000006865 -0.000004619 -0.000007256 4 8 0.000000244 -0.000013269 0.000006376 5 7 -0.000011947 0.000040492 0.000023628 6 7 -0.000017470 -0.000025182 -0.000009230 7 7 0.000012910 -0.000016641 -0.000022195 8 7 -0.000014225 -0.000001129 -0.000025607 9 7 0.000009362 -0.000031663 -0.000003704 10 6 0.000003481 0.000019990 0.000019618 11 6 -0.000002951 0.000010305 -0.000002831 12 6 0.000004362 0.000022252 0.000005227 13 6 -0.000008614 -0.000026648 -0.000043431 14 6 -0.000019568 -0.000021160 -0.000009412 15 6 0.000006547 0.000010096 -0.000001324 16 6 0.000052766 -0.000005343 0.000006440 17 6 0.000002961 0.000000875 -0.000011296 18 6 0.000003225 0.000003404 0.000019289 19 6 -0.000009081 0.000060398 0.000004754 20 6 -0.000004978 0.000006940 -0.000010092 21 6 -0.000004045 -0.000004967 0.000001750 22 6 -0.000003821 -0.000000725 0.000012676 23 6 0.000008602 -0.000026157 -0.000010898 24 6 0.000010902 -0.000008443 -0.000004945 25 6 0.000013261 0.000014168 0.000002285 26 6 0.000004987 0.000005448 0.000010404 27 6 -0.000006478 -0.000006109 -0.000014773 28 6 -0.000009628 0.000007417 0.000004438 29 6 -0.000005390 0.000000059 0.000004325 30 6 -0.000010590 0.000005388 0.000000166 31 6 0.000010586 0.000005886 -0.000006802 32 1 -0.000003220 0.000001397 -0.000004177 33 1 -0.000003381 -0.000003874 0.000003534 34 1 -0.000001700 -0.000010754 0.000006041 35 1 -0.000002796 -0.000007602 0.000003264 36 1 -0.000004681 0.000006253 -0.000004506 37 1 0.000009326 -0.000014160 0.000006961 38 1 -0.000000126 -0.000000519 -0.000003258 39 1 -0.000001435 0.000000557 -0.000005225 40 1 0.000003466 -0.000003258 0.000002391 41 1 0.000000559 0.000000956 0.000002573 42 1 -0.000001184 0.000003048 0.000000027 43 1 0.000001020 0.000000481 0.000001285 44 1 0.000015172 -0.000009232 0.000020072 45 1 -0.000010120 0.000001165 0.000005995 46 1 -0.000000981 -0.000003821 0.000000111 47 1 0.000001465 0.000003884 -0.000000133 48 1 -0.000001730 0.000004060 0.000001195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060398 RMS 0.000013090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054891 RMS 0.000009433 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 10 11 12 13 14 15 16 17 18 20 19 21 22 23 24 25 26 27 DE= -6.22D-07 DEPred=-6.40D-07 R= 9.73D-01 Trust test= 9.73D-01 RLast= 8.15D-03 DXMaxT set to 1.08D-01 ITU= 0 1 1 1 -1 0 -1 -1 1 1 1 -1 1 1 -1 1 1 1 1 1 ITU= 1 0 1 1 -1 1 0 Eigenvalues --- 0.00211 0.00270 0.00361 0.00644 0.00733 Eigenvalues --- 0.00979 0.01133 0.01217 0.01497 0.01616 Eigenvalues --- 0.01720 0.01814 0.01888 0.02037 0.02046 Eigenvalues --- 0.02103 0.02122 0.02133 0.02170 0.02174 Eigenvalues --- 0.02175 0.02203 0.02210 0.02215 0.02230 Eigenvalues --- 0.02232 0.02246 0.02254 0.02260 0.02285 Eigenvalues --- 0.02365 0.02461 0.02739 0.03032 0.03525 Eigenvalues --- 0.04065 0.04544 0.04738 0.05069 0.05460 Eigenvalues --- 0.05566 0.05633 0.05804 0.06269 0.07006 Eigenvalues --- 0.07081 0.07533 0.08183 0.09567 0.12485 Eigenvalues --- 0.15527 0.15652 0.15842 0.15991 0.15996 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16010 Eigenvalues --- 0.16020 0.16045 0.16122 0.16284 0.16793 Eigenvalues --- 0.18954 0.18986 0.20686 0.22019 0.22357 Eigenvalues --- 0.22588 0.22878 0.23439 0.23586 0.23772 Eigenvalues --- 0.24029 0.24360 0.24599 0.24961 0.24995 Eigenvalues --- 0.25006 0.25171 0.25296 0.25783 0.25980 Eigenvalues --- 0.29081 0.29515 0.29768 0.30133 0.31473 Eigenvalues --- 0.32043 0.33557 0.34359 0.34487 0.34528 Eigenvalues --- 0.34569 0.34694 0.35146 0.35265 0.35392 Eigenvalues --- 0.35428 0.35441 0.35485 0.35514 0.35562 Eigenvalues --- 0.35811 0.35866 0.35953 0.36482 0.37440 Eigenvalues --- 0.38079 0.39087 0.41447 0.41891 0.42278 Eigenvalues --- 0.43136 0.43858 0.45087 0.45217 0.46052 Eigenvalues --- 0.46500 0.46708 0.46899 0.47207 0.47671 Eigenvalues --- 0.47940 0.48593 0.49096 0.49703 0.51300 Eigenvalues --- 0.52317 0.53008 0.53752 0.55249 0.58603 Eigenvalues --- 0.63018 0.65587 1.22286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 RFO step: Lambda=-4.80332786D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.72068 -0.55628 -0.23138 -0.03069 0.01314 RFO-DIIS coefs: 0.08438 0.00015 Iteration 1 RMS(Cart)= 0.00151480 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29383 0.00001 0.00006 -0.00002 0.00004 3.29387 R2 3.23658 -0.00001 -0.00001 -0.00001 -0.00003 3.23655 R3 2.57215 0.00001 0.00003 -0.00001 0.00002 2.57217 R4 2.54595 0.00001 -0.00007 0.00006 -0.00002 2.54593 R5 2.66379 0.00002 -0.00001 0.00001 0.00000 2.66379 R6 1.84002 0.00001 -0.00004 0.00005 0.00000 1.84002 R7 2.56750 -0.00001 -0.00009 0.00003 -0.00007 2.56743 R8 2.55074 0.00000 0.00004 -0.00002 0.00002 2.55077 R9 2.73150 0.00000 0.00006 -0.00002 0.00004 2.73153 R10 2.50706 0.00001 -0.00003 0.00003 -0.00000 2.50705 R11 2.56883 -0.00000 0.00004 -0.00002 0.00002 2.56885 R12 2.49930 0.00001 -0.00001 0.00002 0.00001 2.49931 R13 2.46995 -0.00002 0.00000 -0.00002 -0.00002 2.46993 R14 2.60571 0.00002 0.00002 0.00002 0.00005 2.60576 R15 2.20929 0.00002 0.00001 0.00000 0.00002 2.20930 R16 2.04358 -0.00000 -0.00000 -0.00001 -0.00001 2.04357 R17 2.04448 -0.00000 -0.00001 0.00000 -0.00000 2.04448 R18 2.93169 0.00005 0.00019 0.00010 0.00029 2.93197 R19 2.06376 -0.00002 -0.00004 -0.00002 -0.00006 2.06370 R20 2.06476 0.00000 0.00000 0.00001 0.00001 2.06477 R21 2.95532 -0.00002 -0.00002 -0.00000 -0.00003 2.95529 R22 2.87134 0.00000 0.00008 -0.00006 0.00002 2.87136 R23 2.88763 -0.00001 0.00000 -0.00005 -0.00005 2.88758 R24 2.83498 -0.00001 -0.00002 -0.00001 -0.00002 2.83495 R25 2.06854 -0.00000 -0.00002 -0.00000 -0.00003 2.06851 R26 2.06449 0.00000 -0.00001 0.00001 -0.00000 2.06449 R27 2.06422 -0.00000 -0.00002 0.00001 -0.00002 2.06420 R28 2.06555 0.00000 -0.00000 -0.00000 -0.00000 2.06555 R29 2.59897 0.00001 -0.00001 0.00002 0.00001 2.59898 R30 2.04177 -0.00000 -0.00000 -0.00001 -0.00001 2.04176 R31 2.76603 0.00001 0.00004 0.00000 0.00004 2.76607 R32 2.69107 -0.00001 -0.00003 -0.00001 -0.00004 2.69103 R33 2.65339 0.00001 0.00003 0.00000 0.00004 2.65342 R34 2.65211 0.00001 0.00005 -0.00001 0.00004 2.65215 R35 2.61439 -0.00000 -0.00002 0.00001 -0.00001 2.61438 R36 2.05142 -0.00001 -0.00002 -0.00001 -0.00003 2.05139 R37 2.65394 0.00001 0.00003 -0.00002 0.00002 2.65395 R38 2.04983 -0.00000 -0.00000 -0.00000 -0.00001 2.04982 R39 2.65142 0.00000 0.00001 -0.00001 0.00000 2.65142 R40 2.61713 0.00000 -0.00002 0.00002 -0.00000 2.61713 R41 2.05004 -0.00000 0.00000 -0.00001 -0.00001 2.05003 R42 2.04954 -0.00000 -0.00002 -0.00000 -0.00002 2.04952 R43 2.63741 0.00000 0.00001 -0.00000 0.00001 2.63742 R44 2.63632 0.00000 -0.00006 0.00006 -0.00000 2.63632 R45 2.62047 0.00000 0.00001 -0.00001 0.00000 2.62047 R46 2.04569 0.00000 0.00001 0.00001 0.00002 2.04571 R47 2.62045 0.00000 0.00006 -0.00003 0.00003 2.62048 R48 2.62833 0.00000 -0.00005 0.00003 -0.00002 2.62831 R49 2.04797 0.00000 0.00001 -0.00000 0.00001 2.04797 R50 2.61735 -0.00000 0.00004 -0.00002 0.00002 2.61737 R51 2.04847 -0.00000 -0.00000 -0.00000 -0.00001 2.04846 A1 1.55970 -0.00000 -0.00001 -0.00002 -0.00003 1.55967 A2 1.85583 0.00001 0.00012 -0.00001 0.00011 1.85594 A3 1.91534 0.00001 0.00001 0.00001 0.00002 1.91536 A4 2.12222 -0.00003 -0.00001 -0.00009 -0.00010 2.12212 A5 2.23945 0.00002 -0.00000 0.00008 0.00008 2.23954 A6 1.77447 -0.00000 0.00004 -0.00001 0.00003 1.77450 A7 1.77880 0.00000 0.00001 0.00001 0.00002 1.77881 A8 1.95441 -0.00000 -0.00003 0.00003 0.00001 1.95442 A9 2.02354 -0.00000 -0.00004 0.00000 -0.00003 2.02351 A10 2.11330 0.00000 0.00010 -0.00003 0.00008 2.11338 A11 2.14629 -0.00000 -0.00007 0.00002 -0.00004 2.14625 A12 1.93254 -0.00001 -0.00003 0.00000 -0.00003 1.93251 A13 2.13568 -0.00000 -0.00025 0.00011 -0.00014 2.13554 A14 2.21482 0.00001 0.00030 -0.00011 0.00018 2.21500 A15 1.96967 0.00001 -0.00031 0.00024 -0.00007 1.96960 A16 1.87692 -0.00000 0.00007 -0.00002 0.00005 1.87696 A17 1.88646 -0.00000 0.00008 -0.00011 -0.00003 1.88642 A18 1.93225 0.00000 0.00000 0.00003 0.00004 1.93229 A19 1.90472 0.00000 0.00015 -0.00003 0.00012 1.90484 A20 1.89177 -0.00001 0.00002 -0.00014 -0.00012 1.89165 A21 1.91731 0.00001 -0.00004 0.00002 -0.00002 1.91729 A22 1.92640 -0.00001 -0.00002 -0.00011 -0.00013 1.92627 A23 1.86427 0.00001 0.00012 -0.00007 0.00004 1.86431 A24 1.90244 -0.00001 0.00005 -0.00002 0.00003 1.90247 A25 1.92723 -0.00001 -0.00033 0.00019 -0.00014 1.92709 A26 1.92615 0.00001 0.00022 -0.00001 0.00021 1.92635 A27 1.94015 0.00000 -0.00009 0.00001 -0.00008 1.94007 A28 1.92593 -0.00004 -0.00025 -0.00007 -0.00032 1.92561 A29 1.87947 0.00001 0.00005 0.00001 0.00007 1.87954 A30 1.92332 0.00004 0.00030 0.00003 0.00033 1.92365 A31 1.90495 -0.00001 0.00002 0.00000 0.00002 1.90497 A32 1.88866 -0.00000 -0.00003 0.00001 -0.00002 1.88864 A33 1.92489 0.00001 0.00001 0.00005 0.00006 1.92495 A34 1.93300 -0.00000 0.00000 -0.00001 -0.00001 1.93299 A35 1.93130 -0.00001 -0.00006 -0.00003 -0.00009 1.93121 A36 1.89397 -0.00000 0.00002 -0.00001 0.00001 1.89398 A37 1.89049 0.00000 0.00004 -0.00001 0.00003 1.89053 A38 1.88901 0.00000 -0.00001 0.00000 -0.00000 1.88900 A39 1.98710 0.00001 0.00001 0.00001 0.00002 1.98712 A40 2.13994 -0.00002 -0.00001 -0.00002 -0.00003 2.13991 A41 2.15613 0.00001 -0.00000 0.00002 0.00002 2.15615 A42 1.93210 0.00001 0.00001 0.00004 0.00005 1.93215 A43 2.10258 -0.00001 -0.00010 -0.00005 -0.00015 2.10243 A44 2.24836 0.00001 0.00009 0.00002 0.00011 2.24847 A45 1.99143 -0.00001 0.00002 -0.00007 -0.00004 1.99138 A46 2.08869 -0.00000 -0.00006 0.00002 -0.00004 2.08865 A47 2.20304 0.00001 0.00004 0.00004 0.00009 2.20312 A48 2.11560 0.00001 0.00005 0.00003 0.00008 2.11568 A49 2.09698 -0.00000 -0.00003 0.00001 -0.00002 2.09696 A50 2.07061 -0.00001 -0.00002 -0.00004 -0.00006 2.07055 A51 2.11129 0.00000 0.00002 0.00002 0.00003 2.11133 A52 2.09643 0.00001 0.00004 0.00005 0.00009 2.09652 A53 2.07540 -0.00001 -0.00006 -0.00006 -0.00012 2.07528 A54 2.09251 -0.00000 -0.00002 0.00002 -0.00000 2.09250 A55 2.10068 -0.00000 -0.00002 -0.00001 -0.00002 2.10065 A56 2.08999 0.00000 0.00004 -0.00001 0.00003 2.09002 A57 2.09629 -0.00001 0.00000 -0.00001 -0.00001 2.09628 A58 2.09839 0.00000 -0.00003 0.00003 0.00000 2.09839 A59 2.08851 0.00000 0.00003 -0.00003 0.00000 2.08851 A60 2.09302 -0.00000 -0.00002 0.00001 -0.00001 2.09300 A61 2.08986 0.00001 0.00003 0.00000 0.00003 2.08989 A62 2.10031 -0.00000 -0.00001 -0.00001 -0.00002 2.10029 A63 2.11042 0.00001 0.00002 0.00002 0.00004 2.11046 A64 2.08022 0.00000 -0.00000 0.00001 0.00000 2.08022 A65 2.09253 -0.00001 -0.00002 -0.00003 -0.00005 2.09248 A66 2.10536 0.00002 0.00013 -0.00009 0.00003 2.10539 A67 2.13550 -0.00002 -0.00012 0.00010 -0.00002 2.13548 A68 2.04205 -0.00000 -0.00002 0.00000 -0.00002 2.04204 A69 2.09228 -0.00000 0.00002 -0.00001 0.00001 2.09229 A70 2.08949 -0.00000 0.00003 -0.00004 -0.00001 2.08948 A71 2.10141 0.00000 -0.00005 0.00005 -0.00000 2.10141 A72 2.06967 -0.00000 0.00003 -0.00002 0.00001 2.06968 A73 2.07473 0.00000 0.00001 0.00000 0.00001 2.07474 A74 2.13879 0.00000 -0.00004 0.00002 -0.00002 2.13877 A75 2.06224 0.00000 0.00003 -0.00001 0.00002 2.06226 A76 2.10039 -0.00000 -0.00005 0.00002 -0.00003 2.10035 A77 2.12055 -0.00000 0.00002 -0.00001 0.00001 2.12056 A78 2.07976 -0.00000 -0.00003 0.00001 -0.00002 2.07973 A79 2.12043 0.00000 0.00005 -0.00003 0.00002 2.12045 A80 2.08298 0.00000 -0.00002 0.00002 0.00000 2.08298 A81 2.07740 -0.00001 -0.00002 0.00004 0.00002 2.07741 A82 2.05426 0.00000 -0.00002 -0.00002 -0.00004 2.05422 A83 2.15123 0.00001 0.00004 -0.00002 0.00003 2.15125 A84 3.14054 0.00002 -0.00011 0.00076 0.00065 3.14119 A85 3.14152 0.00004 0.00054 0.00051 0.00106 3.14257 D1 0.00026 -0.00001 0.00057 -0.00075 -0.00018 0.00007 D2 3.13629 0.00000 0.00093 -0.00028 0.00064 3.13694 D3 0.00443 0.00001 -0.00062 0.00081 0.00019 0.00463 D4 -3.12045 -0.00000 -0.00045 0.00025 -0.00020 -3.12066 D5 1.21887 -0.00000 0.00058 0.00017 0.00076 1.21963 D6 -0.87942 0.00001 0.00056 0.00025 0.00081 -0.87862 D7 -2.97376 0.00000 0.00023 0.00037 0.00060 -2.97316 D8 0.01016 0.00000 0.00039 -0.00057 -0.00018 0.00998 D9 3.04192 -0.00000 0.00043 -0.00055 -0.00012 3.04180 D10 -0.01275 0.00000 -0.00022 0.00055 0.00033 -0.01241 D11 -3.13726 -0.00001 -0.00133 0.00072 -0.00061 -3.13787 D12 -3.03506 0.00001 -0.00026 0.00054 0.00028 -3.03478 D13 0.12361 0.00001 -0.00138 0.00071 -0.00067 0.12295 D14 -1.35151 0.00000 -0.00071 -0.00046 -0.00118 -1.35269 D15 2.79556 -0.00001 -0.00057 -0.00065 -0.00122 2.79435 D16 0.75656 0.00001 -0.00066 -0.00042 -0.00109 0.75548 D17 1.65820 -0.00001 -0.00067 -0.00045 -0.00111 1.65709 D18 -0.47790 -0.00001 -0.00052 -0.00063 -0.00115 -0.47905 D19 -2.51690 -0.00000 -0.00062 -0.00040 -0.00102 -2.51793 D20 -0.00480 -0.00001 -0.00047 0.00044 -0.00002 -0.00482 D21 3.12665 0.00000 -0.00015 0.00030 0.00015 3.12680 D22 -0.00243 0.00001 0.00034 -0.00013 0.00021 -0.00222 D23 -3.13367 -0.00000 0.00002 0.00002 0.00004 -3.13363 D24 0.00896 -0.00001 -0.00006 -0.00026 -0.00032 0.00864 D25 3.13251 -0.00000 0.00111 -0.00043 0.00068 3.13319 D26 -0.00490 0.00000 -0.00035 0.00047 0.00012 -0.00478 D27 -3.14088 -0.00000 -0.00071 -0.00000 -0.00072 3.14159 D28 0.00851 0.00000 -0.00015 0.00018 0.00003 0.00854 D29 -3.14094 0.00000 0.00008 -0.00001 0.00007 -3.14087 D30 1.22000 0.00001 -0.00028 0.00016 -0.00012 1.21988 D31 -2.95042 -0.00001 -0.00030 0.00003 -0.00027 -2.95068 D32 -0.83175 -0.00000 -0.00020 0.00013 -0.00007 -0.83183 D33 -2.95841 0.00001 -0.00041 0.00033 -0.00008 -2.95848 D34 -0.84564 -0.00000 -0.00042 0.00020 -0.00022 -0.84586 D35 1.27303 0.00000 -0.00033 0.00029 -0.00003 1.27299 D36 -0.87763 0.00000 -0.00029 0.00016 -0.00012 -0.87776 D37 1.23514 -0.00001 -0.00030 0.00003 -0.00027 1.23487 D38 -2.92938 -0.00001 -0.00021 0.00013 -0.00008 -2.92946 D39 -0.99252 -0.00001 -0.00001 0.00021 0.00020 -0.99232 D40 1.14686 0.00001 0.00013 0.00021 0.00035 1.14721 D41 -3.07836 -0.00000 -0.00001 0.00020 0.00018 -3.07818 D42 -3.09972 -0.00001 0.00002 0.00027 0.00028 -3.09944 D43 -0.96034 0.00001 0.00016 0.00027 0.00043 -0.95992 D44 1.09762 -0.00000 0.00001 0.00025 0.00026 1.09788 D45 1.06414 0.00000 0.00026 0.00005 0.00030 1.06444 D46 -3.07967 0.00002 0.00040 0.00004 0.00045 -3.07922 D47 -1.02170 0.00000 0.00026 0.00003 0.00029 -1.02142 D48 0.01737 -0.00001 -0.00033 -0.00014 -0.00048 0.01689 D49 -3.09862 -0.00001 0.00020 -0.00042 -0.00023 -3.09885 D50 2.10151 0.00001 -0.00050 -0.00006 -0.00055 2.10096 D51 -1.01447 0.00001 0.00003 -0.00034 -0.00030 -1.01478 D52 -2.07713 -0.00000 -0.00051 0.00004 -0.00047 -2.07760 D53 1.09007 -0.00000 0.00002 -0.00024 -0.00022 1.08985 D54 1.02027 -0.00001 -0.00025 0.00034 0.00009 1.02036 D55 3.11715 -0.00001 -0.00022 0.00035 0.00013 3.11728 D56 -1.07117 -0.00001 -0.00027 0.00033 0.00007 -1.07111 D57 -1.12061 0.00001 -0.00008 0.00040 0.00032 -1.12030 D58 0.97627 0.00001 -0.00005 0.00041 0.00036 0.97663 D59 3.07113 0.00001 -0.00009 0.00039 0.00030 3.07142 D60 3.09085 0.00000 -0.00023 0.00036 0.00013 3.09099 D61 -1.09545 0.00000 -0.00020 0.00038 0.00018 -1.09527 D62 0.99941 -0.00000 -0.00024 0.00036 0.00011 0.99952 D63 2.28395 -0.00001 -0.00261 -0.00020 -0.00280 2.28114 D64 -0.86374 -0.00000 -0.00221 0.00032 -0.00189 -0.86563 D65 -1.85002 -0.00001 -0.00269 -0.00021 -0.00289 -1.85292 D66 1.28547 0.00000 -0.00229 0.00031 -0.00198 1.28349 D67 0.23164 -0.00000 -0.00251 -0.00018 -0.00269 0.22895 D68 -2.91605 0.00001 -0.00212 0.00034 -0.00178 -2.91783 D69 -0.00820 -0.00001 0.00057 -0.00074 -0.00017 -0.00837 D70 -3.14134 -0.00001 0.00032 -0.00053 -0.00021 -3.14155 D71 3.11491 0.00000 0.00039 -0.00012 0.00027 3.11518 D72 -0.01822 0.00000 0.00014 0.00009 0.00022 -0.01800 D73 2.99816 0.00002 0.00231 0.00081 0.00311 3.00127 D74 -0.14413 0.00002 0.00240 0.00076 0.00316 -0.14096 D75 -0.15232 0.00002 0.00257 0.00059 0.00316 -0.14916 D76 2.98858 0.00002 0.00266 0.00055 0.00321 2.99179 D77 3.13611 0.00000 0.00025 -0.00003 0.00021 3.13632 D78 -0.01748 0.00000 0.00044 0.00002 0.00047 -0.01702 D79 -0.00480 0.00000 0.00016 0.00001 0.00017 -0.00464 D80 3.12479 0.00000 0.00035 0.00006 0.00042 3.12521 D81 -3.13762 -0.00000 -0.00023 0.00006 -0.00017 -3.13779 D82 -0.00218 -0.00000 -0.00022 0.00004 -0.00018 -0.00236 D83 0.00330 -0.00000 -0.00014 0.00002 -0.00013 0.00317 D84 3.13874 -0.00000 -0.00013 -0.00000 -0.00013 3.13860 D85 0.00297 -0.00000 -0.00005 -0.00001 -0.00006 0.00291 D86 3.13896 0.00000 0.00002 0.00002 0.00004 3.13900 D87 -3.12677 -0.00000 -0.00025 -0.00007 -0.00031 -3.12708 D88 0.00922 -0.00000 -0.00017 -0.00004 -0.00021 0.00901 D89 3.14031 -0.00000 -0.00003 -0.00001 -0.00004 3.14027 D90 0.00043 -0.00000 -0.00007 -0.00001 -0.00008 0.00035 D91 0.00428 -0.00000 -0.00011 -0.00004 -0.00014 0.00414 D92 -3.13560 -0.00000 -0.00014 -0.00004 -0.00018 -3.13578 D93 3.14140 0.00000 0.00005 0.00003 0.00008 3.14148 D94 0.00174 0.00000 0.00002 0.00002 0.00003 0.00178 D95 -0.00191 0.00000 0.00009 0.00003 0.00012 -0.00179 D96 -3.14156 0.00000 0.00005 0.00002 0.00007 -3.14149 D97 0.00001 -0.00000 0.00002 -0.00004 -0.00001 -0.00000 D98 -3.13538 -0.00000 0.00001 -0.00002 -0.00001 -3.13539 D99 3.13966 -0.00000 0.00005 -0.00002 0.00003 3.13969 D100 0.00426 0.00000 0.00004 -0.00000 0.00004 0.00430 D101 -3.12370 0.00000 0.00054 -0.00009 0.00045 -3.12325 D102 0.01373 0.00000 0.00044 -0.00019 0.00024 0.01397 D103 -0.00638 0.00000 0.00003 0.00018 0.00021 -0.00617 D104 3.13104 0.00000 -0.00007 0.00007 0.00001 3.13105 D105 0.00850 -0.00001 -0.00059 -0.00001 -0.00061 0.00790 D106 3.12330 -0.00000 -0.00067 0.00019 -0.00049 3.12281 D107 -3.10836 -0.00001 -0.00008 -0.00028 -0.00037 -3.10873 D108 0.00643 -0.00000 -0.00017 -0.00008 -0.00024 0.00619 D109 -3.14078 -0.00000 0.00006 -0.00010 -0.00004 -3.14082 D110 0.00127 -0.00000 0.00013 -0.00015 -0.00002 0.00125 D111 0.00501 0.00000 0.00016 0.00000 0.00016 0.00518 D112 -3.13613 0.00000 0.00023 -0.00004 0.00019 -3.13594 D113 -3.13695 -0.00000 -0.00009 -0.00004 -0.00013 -3.13708 D114 -0.00061 -0.00000 -0.00007 -0.00001 -0.00009 -0.00070 D115 0.00419 -0.00000 -0.00017 0.00001 -0.00016 0.00403 D116 3.14053 -0.00000 -0.00014 0.00003 -0.00011 3.14042 D117 -0.00422 0.00000 0.00004 0.00009 0.00012 -0.00409 D118 3.13171 0.00000 0.00004 0.00006 0.00010 3.13181 D119 -3.14049 0.00000 0.00001 0.00007 0.00008 -3.14041 D120 -0.00457 0.00000 0.00002 0.00004 0.00006 -0.00451 D121 3.11401 0.00000 0.00005 0.00015 0.00020 3.11421 D122 -0.00111 0.00000 0.00013 -0.00005 0.00008 -0.00103 D123 -0.02203 0.00000 0.00005 0.00017 0.00022 -0.02181 D124 -3.13716 0.00000 0.00013 -0.00003 0.00010 -3.13706 Item Value Threshold Converged? Maximum Force 0.000055 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.011071 0.000006 NO RMS Displacement 0.001515 0.000004 NO Predicted change in Energy=-2.371592D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.891007 8.110363 6.731370 2 9 0 -1.805020 10.941760 2.998357 3 9 0 2.390741 9.356134 -0.058483 4 8 0 1.184916 8.323632 4.463009 5 7 0 1.088349 11.287182 4.955031 6 7 0 2.376649 11.056471 5.319610 7 7 0 2.211220 12.976448 4.106358 8 7 0 -0.462236 7.304854 6.527993 9 7 0 3.547108 3.961162 12.096574 10 6 0 2.997530 12.100738 4.786617 11 6 0 1.016107 12.423699 4.230401 12 6 0 0.042799 10.324604 5.218921 13 6 0 0.055808 9.133265 4.225040 14 6 0 -1.257153 8.303488 4.407524 15 6 0 -1.268622 7.080674 3.491277 16 6 0 -1.411746 7.880532 5.838534 17 6 0 -2.157120 7.383051 8.097314 18 6 0 -0.861115 7.018340 7.816476 19 6 0 2.796129 4.483581 11.368608 20 6 0 0.074427 6.371197 8.737620 21 6 0 -0.234632 6.215203 10.098404 22 6 0 0.650840 5.597191 10.963265 23 6 0 1.880559 5.118996 10.482129 24 6 0 2.202331 5.272512 9.125107 25 6 0 1.307087 5.891342 8.268601 26 6 0 0.169109 9.636577 2.795846 27 6 0 1.243716 9.255617 1.990885 28 6 0 1.343205 9.741589 0.695950 29 6 0 0.407631 10.607523 0.150247 30 6 0 -0.664862 11.000099 0.944024 31 6 0 -0.761536 10.512781 2.236907 32 1 0 4.063935 12.236219 4.904419 33 1 0 0.081479 12.801746 3.837926 34 1 0 1.030284 7.882118 5.316964 35 1 0 -2.099666 8.953074 4.149880 36 1 0 -2.714539 7.251365 9.013457 37 1 0 -1.174733 6.590979 10.490088 38 1 0 0.402956 5.484094 12.013205 39 1 0 3.151829 4.903529 8.752065 40 1 0 1.553845 6.004593 7.218579 41 1 0 1.997200 8.584915 2.383719 42 1 0 0.521125 10.966376 -0.866038 43 1 0 -1.422538 11.682011 0.575275 44 1 0 -0.911157 10.854310 5.174426 45 1 0 0.179343 9.945394 6.234498 46 1 0 -0.405135 6.444177 3.698093 47 1 0 -2.176893 6.492809 3.641727 48 1 0 -1.227905 7.384696 2.442159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.809528 0.000000 3 F 8.692003 5.427974 0.000000 4 O 4.669485 4.235506 4.792073 0.000000 5 N 5.392850 3.509911 5.528156 3.005668 0.000000 6 N 6.198453 4.784112 5.640499 3.101999 1.358625 7 N 7.523442 4.636572 5.521305 4.777990 2.198796 8 N 2.566931 5.242946 7.465179 2.831109 4.553840 9 N 9.351502 12.655101 13.348720 9.103978 10.522248 10 C 7.374282 5.254102 5.601432 4.202002 2.082116 11 C 6.334450 3.416553 5.449230 4.110128 1.349807 12 C 3.974617 2.954017 5.856771 2.424814 1.445466 13 C 4.001466 2.870207 4.883662 1.409617 2.497677 14 C 2.847286 3.040788 5.861776 2.442782 3.834524 15 C 3.767041 3.929208 5.582961 2.917028 5.039107 16 C 1.743041 4.194328 7.170155 2.971710 4.316980 17 C 1.712709 6.227981 9.544272 5.026139 5.970699 18 C 2.547632 6.284780 8.834865 4.139538 5.496480 19 C 8.185416 11.529950 12.429180 8.064075 9.504708 20 C 3.980393 7.573738 9.573223 4.828819 6.285135 21 C 4.688802 8.672780 10.950817 6.182093 7.343673 22 C 6.063798 9.901284 11.774372 7.069091 8.286512 23 C 6.766410 10.173245 11.371813 6.854445 8.320032 24 C 6.302814 9.259390 10.052353 5.663888 7.403158 25 C 4.991104 7.935200 9.084020 4.518130 6.335826 26 C 5.213635 2.375227 3.627877 2.352683 2.869074 27 C 6.393726 3.626689 2.350677 2.642621 3.596882 28 C 7.550877 4.080786 1.347248 4.028199 4.538015 29 C 7.773544 3.622053 2.354203 4.941683 4.900129 30 C 6.841029 2.350244 3.611697 4.792536 4.386838 31 C 5.523265 1.361136 4.067370 3.679208 3.377865 32 H 8.290456 6.305024 5.977028 4.877697 3.123675 33 H 6.262329 2.779083 5.690953 4.654224 2.134388 34 H 4.174825 4.772452 5.737508 0.973697 3.424738 35 H 2.828511 2.316828 6.167377 3.358976 4.032340 36 H 2.444778 7.115312 10.620454 6.087864 6.871725 37 H 4.402509 8.686345 11.473058 6.700427 7.603468 38 H 6.756127 10.767022 12.832367 8.104314 9.163156 39 H 7.133222 9.702358 9.901046 5.827681 7.708855 40 H 4.942504 7.312172 8.055361 3.620389 5.765941 41 H 6.559102 4.515460 2.591140 2.247558 3.839258 42 H 8.804548 4.510555 2.596245 5.985269 5.857431 43 H 7.267089 2.562341 4.511369 5.761249 5.063863 44 H 3.724665 2.354127 6.366349 3.362137 2.057556 45 H 3.611269 3.924672 6.696202 2.603740 2.064879 46 H 4.261045 4.762097 5.514370 2.577927 5.221598 47 H 3.559822 4.510585 6.538614 3.915122 5.947486 48 H 4.657234 3.646248 4.820205 3.284378 5.187384 6 7 8 9 10 6 N 0.000000 7 N 2.277204 0.000000 8 N 4.857374 6.721507 0.000000 9 N 9.881327 12.120377 7.633099 0.000000 10 C 1.326676 1.359376 6.164647 10.954004 0.000000 11 C 2.215122 1.322578 5.802327 11.827814 2.083199 12 C 2.447984 3.601683 3.329807 10.003784 3.474475 13 C 3.206728 4.407941 2.985808 10.044943 4.216041 14 C 4.649229 5.827252 2.474985 10.052771 5.715344 15 C 5.695416 6.873701 3.149946 10.342811 6.714090 16 C 4.970694 6.488041 1.307030 8.894647 6.193415 17 C 6.462562 8.142248 2.311172 7.761548 7.732251 18 C 5.746647 7.661806 1.378907 6.862798 7.063991 19 C 8.942551 11.189780 6.481364 1.169113 10.068975 20 C 6.239776 8.345287 2.458083 5.399107 7.548682 21 C 7.286531 9.359553 3.739916 4.834764 8.561628 22 C 8.039465 10.193399 4.881259 3.514164 9.271141 23 C 7.883610 10.124196 5.089386 2.593144 9.079163 24 C 6.925776 9.194485 4.239732 3.515349 8.128931 25 C 6.043101 8.266829 2.856262 4.837010 7.316995 26 C 3.641252 4.128244 4.445723 11.407224 4.246790 27 C 3.950571 4.388151 5.225045 11.638806 4.357372 28 C 4.916823 4.780025 6.573433 12.970919 5.003591 29 C 5.549855 4.951318 7.234634 14.026587 5.516629 30 C 5.329138 4.709369 6.699000 13.844374 5.421258 31 C 4.432477 4.289729 5.365985 12.597664 4.811777 32 H 2.100268 2.148813 6.887712 10.975918 1.081412 33 H 3.241786 2.153688 6.143932 12.584584 3.145597 34 H 3.448074 5.367715 2.006848 8.226263 4.684878 35 H 5.082316 5.896877 3.324640 10.952406 6.024502 36 H 7.351431 9.006625 3.354589 7.716169 8.602926 37 H 7.699791 9.643179 4.088456 5.638485 8.960737 38 H 8.930345 11.041894 5.843909 3.494562 10.135846 39 H 7.088113 9.361590 4.875892 3.497147 8.218784 40 H 5.459354 7.663212 2.496431 5.651862 6.720241 41 H 3.856426 4.722166 4.986219 10.868341 4.374425 42 H 6.458585 5.623302 8.309358 15.041905 6.274700 43 H 6.110141 5.229561 7.450942 14.732590 6.119455 44 H 3.297213 3.923451 3.825221 10.738144 4.120899 45 H 2.626722 4.224310 2.733169 9.028666 3.831977 46 H 5.625023 7.048585 2.958439 9.608333 6.690269 47 H 6.661609 7.842766 3.453983 10.519404 7.715847 48 H 5.895291 6.772357 4.157723 11.301728 6.752173 11 12 13 14 15 11 C 0.000000 12 C 2.516089 0.000000 13 C 3.427705 1.551534 0.000000 14 C 4.709058 2.536365 1.563872 0.000000 15 C 5.857833 3.902263 2.550618 1.528043 0.000000 16 C 5.396381 2.910860 2.515237 1.500193 2.483923 17 C 7.101445 4.666639 4.791117 3.907902 4.700685 18 C 6.752911 4.300667 4.267560 3.664616 4.344801 19 C 10.824415 8.917232 8.953183 8.915014 9.236852 20 C 7.604904 5.292605 5.290817 4.925097 5.461799 21 C 8.633842 6.385413 6.564742 6.147568 6.743315 22 C 9.595108 7.464291 7.632926 7.344537 7.855932 23 C 9.653500 7.627390 7.654752 7.542350 7.914387 24 C 8.746700 6.741328 6.597244 6.588660 6.859811 25 C 7.685273 5.527457 5.331618 5.225102 5.556223 26 C 3.247061 2.522029 1.519459 2.531572 3.013857 27 C 3.886384 3.606265 2.533287 3.605695 3.646011 28 C 4.448938 4.742175 3.805513 4.754553 4.660039 29 C 4.507371 5.089656 4.347545 5.119032 5.139160 30 C 3.956333 4.385410 3.843111 4.429261 4.713270 31 C 3.284150 3.094313 2.554171 3.136589 3.689165 32 H 3.127092 4.463488 5.114192 6.635304 7.550681 33 H 1.081890 2.836349 3.688939 4.727653 5.888429 34 H 4.669773 2.636375 1.925427 2.497400 3.043093 35 H 4.664736 2.759365 2.164297 1.094610 2.151807 36 H 7.971725 5.607693 5.843399 4.944245 5.710892 37 H 8.831992 6.573245 6.872283 6.319578 7.016550 38 H 10.445388 8.350003 8.607699 8.279573 8.829864 39 H 9.031042 7.178943 6.926036 7.062144 7.208068 40 H 7.100936 4.994435 4.581918 4.592239 4.797609 41 H 4.371389 3.858052 2.731328 3.842629 3.762315 42 H 5.323766 6.137376 5.431012 6.169579 6.106396 43 H 4.456123 5.055018 4.690671 5.111546 5.449684 44 H 2.658667 1.092062 2.190514 2.685991 4.147421 45 H 3.295236 1.092631 2.170884 2.845560 4.222379 46 H 6.169114 4.191810 2.778729 2.164778 1.092480 47 H 6.761453 4.700768 3.506738 2.170466 1.092326 48 H 5.798703 4.238885 2.807859 2.169722 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.430053 0.000000 18 C 2.226842 1.375323 0.000000 19 C 7.734805 6.606283 5.693688 0.000000 20 C 3.590473 2.532517 1.463741 4.229995 0.000000 21 C 4.722860 3.010679 2.498940 3.714492 1.404131 22 C 5.977522 4.391766 3.769344 2.450857 2.425868 23 C 6.326794 5.207316 4.269659 1.424032 2.805964 24 C 5.537588 4.951318 3.761001 2.451184 2.425950 25 C 4.153812 3.775615 2.485084 3.716057 1.403457 26 C 3.852369 6.212511 5.755281 10.341511 6.780586 27 C 4.873062 7.236067 6.585835 10.635976 7.430043 28 C 6.123680 8.520280 7.935805 11.985961 8.811231 29 C 6.565304 8.951594 8.559382 13.002277 9.581255 30 C 5.851988 8.153492 7.945031 12.771665 9.094692 31 C 4.508129 6.788758 6.584271 11.506355 7.753117 32 H 7.058871 8.511718 7.743543 10.173322 8.062760 33 H 5.518197 7.246790 7.082734 11.544365 8.084492 34 H 2.497108 4.258986 3.251317 7.161750 3.859719 35 H 2.115451 4.248589 4.326793 9.800776 5.695623 36 H 3.489020 1.080451 2.218613 6.601124 2.937535 37 H 4.832813 2.705149 2.725655 4.580466 2.163296 38 H 6.867505 5.049181 4.643740 2.672791 3.409449 39 H 6.178788 5.895903 4.631573 2.673794 3.409496 40 H 3.770729 4.055069 2.686484 4.591241 2.151875 41 H 4.904366 7.165753 6.335532 9.908958 6.997832 42 H 7.629529 10.017729 9.637615 14.031708 10.655771 43 H 6.492553 8.694926 8.631339 13.642235 9.852386 44 H 3.087877 4.705883 4.658068 9.627983 5.810854 45 H 2.636665 3.936336 3.486094 7.939651 4.364803 46 H 2.767285 4.827431 4.183140 8.539838 5.062819 47 H 2.708724 4.543697 4.408626 9.405990 5.572374 48 H 3.437297 5.730988 5.399263 10.212287 6.508155 21 22 23 24 25 21 C 0.000000 22 C 1.383468 0.000000 23 C 2.413079 1.404412 0.000000 24 C 2.788326 2.427213 1.403072 0.000000 25 C 2.414531 2.788978 2.413523 1.384924 0.000000 26 C 8.074414 9.124442 9.078356 7.952270 6.728509 27 C 8.784161 9.707686 9.466700 8.226858 7.122645 28 C 10.165191 11.093834 10.836347 9.579219 8.495337 29 C 10.893612 11.919896 11.791574 10.593932 9.431811 30 C 10.338423 11.458956 11.490952 10.390196 9.145349 31 C 8.974961 10.114700 10.200846 9.148345 7.875166 32 H 9.039236 9.614340 9.302303 8.353023 7.692555 33 H 9.092637 10.148903 10.315365 9.441486 8.299800 34 H 5.219271 6.102916 5.919184 4.762950 3.570990 35 H 6.808761 8.077713 8.404744 7.537015 6.159873 36 H 2.898392 4.226561 5.274364 5.301315 4.310214 37 H 1.085548 2.131719 3.391402 3.873769 3.403517 38 H 2.146510 1.084718 2.158890 3.409345 3.873676 39 H 3.873143 3.409621 2.157700 1.084829 2.147693 40 H 3.396528 3.873509 3.397320 2.142738 1.084557 41 H 8.373348 9.184105 8.809678 7.514013 6.508719 42 H 11.973462 12.991435 12.838255 11.621941 10.479281 43 H 11.044776 12.216147 12.334073 11.283659 10.008494 44 H 6.798864 7.974195 8.298145 7.513864 6.255044 45 H 5.386600 6.441305 6.650610 5.855248 4.673834 46 H 6.406674 7.390209 7.280360 6.133853 4.911911 47 H 6.748194 7.899565 8.071021 7.122794 5.823044 48 H 7.808482 8.906969 8.912747 7.803181 6.527152 26 27 28 29 30 26 C 0.000000 27 C 1.395661 0.000000 28 C 2.408130 1.386696 0.000000 29 C 2.828218 2.432002 1.386698 0.000000 30 C 2.446210 2.789589 2.382797 1.390841 0.000000 31 C 1.395079 2.379500 2.720150 2.393757 1.385053 32 H 5.135551 5.032524 5.597924 6.214769 6.290806 33 H 3.333453 4.163819 4.563828 4.303483 3.489645 34 H 3.189951 3.604837 4.990924 5.874563 5.631867 35 H 2.729088 3.991364 4.940116 5.002079 4.065278 36 H 7.256952 8.306704 9.583707 9.978388 9.130714 37 H 8.383492 9.229607 10.592049 11.204856 10.527471 38 H 10.112246 10.741423 12.128091 12.922048 12.413433 39 H 8.171591 8.264086 9.569689 10.679768 10.616063 40 H 5.888069 6.163936 7.520252 8.512465 8.321524 41 H 2.148896 1.082542 2.148062 3.406768 3.872003 42 H 3.911735 3.407469 2.148424 1.083740 2.164261 43 H 3.412927 3.873015 3.380700 2.164414 1.083998 44 H 2.882273 4.163439 5.135858 5.200238 4.240073 45 H 3.452507 4.429100 5.663182 6.124429 5.460238 46 H 3.366782 3.679329 4.789831 5.530031 5.329989 47 H 4.012794 4.696696 5.623457 5.983399 5.466215 48 H 2.673520 3.132555 3.900615 4.279538 3.953804 31 32 33 34 35 31 C 0.000000 32 H 5.776766 0.000000 33 H 2.917755 4.161392 0.000000 34 H 4.429194 5.322727 5.224033 0.000000 35 H 2.807622 7.024126 4.434747 3.507937 0.000000 36 H 7.769987 9.363797 8.087680 5.299586 5.189246 37 H 9.146926 9.513784 9.187108 5.769780 6.828853 38 H 11.055304 10.465601 10.976637 7.140288 8.951471 39 H 9.445921 8.330946 9.795797 5.017257 8.071996 40 H 7.106461 7.105564 7.732914 2.723114 5.608796 41 H 3.368804 4.894624 4.854520 3.167455 4.476513 42 H 3.388102 6.889279 5.068446 6.928304 6.006776 43 H 2.136596 7.010707 3.763079 6.552796 4.547900 44 H 2.961089 5.170504 2.562043 3.552947 2.465146 45 H 4.145831 4.701813 3.729863 2.413105 3.244104 46 H 4.337698 7.414550 6.377698 2.597854 3.061064 47 H 4.487419 8.574910 6.703836 3.875898 2.513382 48 H 3.169313 7.589701 5.745179 3.689357 2.477113 36 37 38 39 40 36 H 0.000000 37 H 2.233283 0.000000 38 H 4.673383 2.456457 0.000000 39 H 6.324155 4.958563 4.304462 0.000000 40 H 4.795324 4.300205 4.958217 2.473353 0.000000 41 H 8.242103 8.930294 10.241274 7.445912 5.498225 42 H 11.039713 12.287458 13.998010 11.669902 9.541846 43 H 9.617838 11.148252 13.136698 11.564279 9.231760 44 H 5.565210 6.819218 8.794033 8.044821 5.811587 45 H 4.832697 5.585308 7.303879 6.371359 4.288074 46 H 5.851324 6.837034 8.409272 6.369319 4.052734 47 H 5.451601 6.921995 8.817867 7.552261 5.191400 48 H 6.738681 8.087149 9.893277 8.071752 5.697105 41 42 43 44 45 41 H 0.000000 42 H 4.290813 0.000000 43 H 4.955510 2.523359 0.000000 44 H 4.625661 6.208961 4.700935 0.000000 45 H 4.470347 7.181701 6.132590 1.771742 0.000000 46 H 3.475852 6.491497 6.182395 4.678129 4.362738 47 H 4.835550 6.900148 6.074536 4.793115 4.918806 48 H 3.441691 5.179933 4.689355 4.427622 4.787416 46 47 48 46 H 0.000000 47 H 1.773322 0.000000 48 H 1.771693 1.770594 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): 0.2419463 0.0696889 0.0645649 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 3124.5837636897 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-12668.chk" B after Tr= -0.003067 0.000508 -0.000049 Rot= 1.000000 -0.000005 -0.000043 0.000068 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2343 102. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 229. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1275 225. Error on total polarization charges = 0.00863 SCF Done: E(RM06L) = -1795.28593480 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002190 -0.000003060 0.000008198 2 9 0.000011670 0.000002383 0.000012975 3 9 0.000008964 -0.000003829 -0.000008434 4 8 0.000012290 0.000002957 -0.000001065 5 7 -0.000032789 0.000040169 0.000056727 6 7 0.000013685 -0.000035808 -0.000013278 7 7 -0.000002703 0.000003444 0.000004706 8 7 -0.000011425 0.000007079 -0.000016138 9 7 -0.000001456 0.000014972 0.000013218 10 6 -0.000010364 0.000021831 -0.000000493 11 6 0.000011363 -0.000045985 -0.000047988 12 6 0.000019545 -0.000001836 -0.000031241 13 6 0.000006981 0.000011764 -0.000012891 14 6 -0.000010896 -0.000011262 -0.000006227 15 6 0.000001150 0.000008509 0.000009959 16 6 0.000015580 -0.000003281 0.000008822 17 6 -0.000000394 0.000014482 -0.000001543 18 6 0.000005443 -0.000018299 0.000009545 19 6 0.000013217 -0.000030334 -0.000034592 20 6 0.000001113 0.000003874 -0.000008139 21 6 -0.000003088 -0.000004481 -0.000006668 22 6 0.000004299 0.000004675 -0.000005895 23 6 -0.000003591 0.000010566 0.000018783 24 6 0.000006200 -0.000000638 0.000000978 25 6 -0.000001955 0.000006734 0.000005494 26 6 -0.000005635 -0.000005369 0.000013560 27 6 0.000008197 -0.000000592 -0.000004207 28 6 -0.000024364 0.000013532 0.000008883 29 6 0.000009844 -0.000006824 -0.000004613 30 6 -0.000007422 -0.000001038 0.000012901 31 6 -0.000013249 -0.000001126 -0.000011685 32 1 -0.000002548 -0.000000702 0.000002584 33 1 0.000000985 0.000021612 0.000016732 34 1 -0.000002150 -0.000003222 0.000006506 35 1 -0.000003144 -0.000004000 0.000004447 36 1 -0.000001703 0.000002278 0.000000341 37 1 0.000003409 -0.000005653 0.000005560 38 1 0.000002180 -0.000000500 -0.000000534 39 1 0.000001004 0.000000766 -0.000003190 40 1 0.000005034 -0.000001647 -0.000000666 41 1 -0.000003766 0.000002274 0.000001097 42 1 -0.000003773 0.000001523 0.000001096 43 1 -0.000001101 0.000000199 -0.000000356 44 1 -0.000012862 -0.000000020 0.000001224 45 1 0.000000823 -0.000004370 -0.000003577 46 1 -0.000003403 -0.000002470 -0.000001949 47 1 -0.000002506 0.000000609 0.000001012 48 1 0.000001122 0.000000113 0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056727 RMS 0.000012836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037105 RMS 0.000006313 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 10 11 12 13 14 15 16 17 18 20 19 21 22 23 24 25 26 27 28 DE= -2.66D-07 DEPred=-2.37D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 9.65D-03 DXMaxT set to 1.08D-01 ITU= 0 0 1 1 1 -1 0 -1 -1 1 1 1 -1 1 1 -1 1 1 1 1 ITU= 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00191 0.00251 0.00362 0.00581 0.00725 Eigenvalues --- 0.00898 0.01111 0.01207 0.01472 0.01620 Eigenvalues --- 0.01722 0.01815 0.01890 0.02037 0.02047 Eigenvalues --- 0.02121 0.02130 0.02139 0.02173 0.02175 Eigenvalues --- 0.02184 0.02208 0.02211 0.02215 0.02230 Eigenvalues --- 0.02233 0.02251 0.02254 0.02260 0.02319 Eigenvalues --- 0.02437 0.02564 0.02740 0.03195 0.03735 Eigenvalues --- 0.04290 0.04527 0.04769 0.05083 0.05483 Eigenvalues --- 0.05558 0.05633 0.05909 0.06628 0.06988 Eigenvalues --- 0.07042 0.07831 0.08106 0.09573 0.12489 Eigenvalues --- 0.15597 0.15759 0.15817 0.15990 0.15995 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16010 Eigenvalues --- 0.16019 0.16071 0.16207 0.16284 0.16697 Eigenvalues --- 0.18915 0.19102 0.20332 0.22028 0.22359 Eigenvalues --- 0.22640 0.22876 0.23412 0.23604 0.23746 Eigenvalues --- 0.24327 0.24548 0.24738 0.24964 0.25010 Eigenvalues --- 0.25030 0.25181 0.25413 0.25957 0.26134 Eigenvalues --- 0.29059 0.29534 0.29577 0.30120 0.31490 Eigenvalues --- 0.32361 0.33580 0.34374 0.34485 0.34525 Eigenvalues --- 0.34563 0.34731 0.35195 0.35264 0.35393 Eigenvalues --- 0.35441 0.35460 0.35502 0.35521 0.35590 Eigenvalues --- 0.35790 0.35920 0.35965 0.36544 0.37572 Eigenvalues --- 0.38145 0.39103 0.41441 0.41869 0.42278 Eigenvalues --- 0.43159 0.43814 0.45117 0.45242 0.46140 Eigenvalues --- 0.46484 0.46705 0.46898 0.47169 0.47688 Eigenvalues --- 0.47991 0.48927 0.49082 0.50226 0.51353 Eigenvalues --- 0.52491 0.53067 0.53748 0.55315 0.58583 Eigenvalues --- 0.63003 0.65598 1.22271 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 RFO step: Lambda=-2.04890198D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85129 0.47444 -0.22137 -0.14843 -0.04505 RFO-DIIS coefs: 0.01576 0.07129 0.00207 Iteration 1 RMS(Cart)= 0.00063838 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29387 0.00000 0.00006 -0.00005 0.00001 3.29388 R2 3.23655 -0.00001 -0.00002 -0.00000 -0.00002 3.23653 R3 2.57217 -0.00000 0.00001 -0.00000 0.00001 2.57218 R4 2.54593 0.00001 -0.00002 0.00004 0.00001 2.54594 R5 2.66379 0.00001 0.00000 0.00001 0.00001 2.66380 R6 1.84002 0.00001 -0.00003 0.00004 0.00001 1.84003 R7 2.56743 0.00001 -0.00003 0.00003 -0.00000 2.56743 R8 2.55077 -0.00000 0.00001 -0.00000 0.00000 2.55077 R9 2.73153 -0.00001 0.00004 -0.00005 -0.00000 2.73153 R10 2.50705 0.00001 -0.00002 0.00003 0.00001 2.50706 R11 2.56885 -0.00001 0.00003 -0.00003 -0.00000 2.56885 R12 2.49931 -0.00000 0.00001 -0.00001 0.00000 2.49931 R13 2.46993 -0.00002 0.00001 -0.00002 -0.00001 2.46992 R14 2.60576 0.00001 0.00001 0.00001 0.00002 2.60578 R15 2.20930 -0.00000 0.00001 -0.00001 0.00000 2.20931 R16 2.04357 -0.00000 -0.00000 0.00000 -0.00000 2.04357 R17 2.04448 -0.00000 -0.00001 0.00001 -0.00000 2.04447 R18 2.93197 -0.00001 0.00011 -0.00006 0.00005 2.93203 R19 2.06370 0.00001 -0.00004 0.00003 -0.00001 2.06369 R20 2.06477 -0.00000 -0.00001 0.00001 0.00000 2.06477 R21 2.95529 0.00001 0.00007 -0.00002 0.00005 2.95534 R22 2.87136 -0.00002 0.00003 -0.00006 -0.00002 2.87134 R23 2.88758 -0.00001 -0.00002 -0.00002 -0.00004 2.88754 R24 2.83495 -0.00000 -0.00000 -0.00001 -0.00001 2.83494 R25 2.06851 -0.00000 -0.00002 0.00001 -0.00001 2.06851 R26 2.06449 -0.00000 -0.00001 0.00001 -0.00001 2.06448 R27 2.06420 0.00000 -0.00002 0.00001 -0.00000 2.06419 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59898 0.00001 -0.00001 0.00002 0.00001 2.59900 R30 2.04176 0.00000 0.00000 -0.00000 0.00000 2.04176 R31 2.76607 -0.00001 0.00002 -0.00002 -0.00000 2.76607 R32 2.69103 -0.00000 -0.00003 0.00002 -0.00001 2.69102 R33 2.65342 -0.00000 0.00002 -0.00001 0.00001 2.65343 R34 2.65215 -0.00000 0.00004 -0.00003 0.00001 2.65216 R35 2.61438 -0.00000 -0.00001 0.00000 -0.00001 2.61437 R36 2.05139 -0.00000 -0.00002 0.00001 -0.00001 2.05138 R37 2.65395 -0.00000 0.00003 -0.00003 0.00000 2.65396 R38 2.04982 0.00000 -0.00001 0.00000 -0.00000 2.04982 R39 2.65142 -0.00000 0.00002 -0.00002 0.00000 2.65142 R40 2.61713 -0.00000 -0.00001 0.00001 -0.00000 2.61712 R41 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R42 2.04952 0.00000 -0.00001 0.00001 -0.00000 2.04951 R43 2.63742 0.00000 0.00001 -0.00001 0.00000 2.63742 R44 2.63632 -0.00001 -0.00004 0.00003 -0.00001 2.63631 R45 2.62047 -0.00000 0.00001 -0.00001 0.00000 2.62047 R46 2.04571 -0.00000 0.00001 -0.00001 -0.00000 2.04571 R47 2.62048 -0.00001 0.00004 -0.00004 0.00000 2.62048 R48 2.62831 0.00001 -0.00003 0.00003 0.00000 2.62831 R49 2.04797 -0.00000 0.00001 -0.00001 0.00000 2.04797 R50 2.61737 -0.00001 0.00002 -0.00003 -0.00000 2.61737 R51 2.04846 -0.00000 -0.00001 0.00000 -0.00000 2.04846 A1 1.55967 0.00000 -0.00000 0.00000 -0.00000 1.55967 A2 1.85594 -0.00000 0.00004 -0.00002 0.00001 1.85595 A3 1.91536 0.00000 0.00001 -0.00001 -0.00000 1.91536 A4 2.12212 -0.00002 -0.00005 0.00001 -0.00004 2.12208 A5 2.23954 0.00001 0.00001 -0.00001 0.00001 2.23955 A6 1.77450 -0.00001 0.00003 -0.00002 0.00001 1.77451 A7 1.77881 -0.00000 0.00001 -0.00000 0.00001 1.77882 A8 1.95442 0.00000 -0.00003 0.00003 -0.00001 1.95441 A9 2.02351 0.00001 -0.00003 0.00002 -0.00001 2.02350 A10 2.11338 -0.00001 0.00005 -0.00004 0.00001 2.11339 A11 2.14625 -0.00000 -0.00002 0.00002 0.00000 2.14625 A12 1.93251 0.00000 -0.00002 0.00002 -0.00000 1.93251 A13 2.13554 0.00001 -0.00014 0.00013 -0.00001 2.13553 A14 2.21500 -0.00001 0.00016 -0.00015 0.00001 2.21501 A15 1.96960 0.00002 -0.00014 0.00019 0.00005 1.96965 A16 1.87696 0.00000 0.00002 -0.00000 0.00002 1.87698 A17 1.88642 -0.00000 0.00008 -0.00007 0.00000 1.88643 A18 1.93229 -0.00000 0.00001 0.00000 0.00001 1.93229 A19 1.90484 -0.00001 0.00008 -0.00012 -0.00004 1.90480 A20 1.89165 0.00000 -0.00003 -0.00001 -0.00004 1.89161 A21 1.91729 0.00000 0.00003 -0.00002 0.00000 1.91729 A22 1.92627 0.00001 -0.00004 0.00004 -0.00001 1.92627 A23 1.86431 0.00000 0.00007 0.00001 0.00008 1.86439 A24 1.90247 -0.00001 -0.00000 -0.00007 -0.00007 1.90240 A25 1.92709 0.00000 -0.00013 0.00012 -0.00001 1.92708 A26 1.92635 0.00000 0.00007 -0.00007 0.00000 1.92636 A27 1.94007 0.00001 -0.00005 0.00007 0.00001 1.94008 A28 1.92561 -0.00001 -0.00019 0.00008 -0.00011 1.92550 A29 1.87954 0.00000 0.00004 -0.00004 0.00000 1.87954 A30 1.92365 0.00000 0.00021 -0.00011 0.00011 1.92376 A31 1.90497 -0.00000 0.00000 -0.00000 0.00000 1.90497 A32 1.88864 -0.00000 -0.00002 -0.00000 -0.00002 1.88862 A33 1.92495 0.00001 0.00003 0.00001 0.00004 1.92499 A34 1.93299 -0.00000 -0.00002 0.00001 -0.00002 1.93297 A35 1.93121 -0.00000 -0.00004 0.00001 -0.00002 1.93119 A36 1.89398 -0.00000 0.00001 -0.00001 -0.00000 1.89398 A37 1.89053 -0.00000 0.00003 -0.00003 0.00000 1.89053 A38 1.88900 0.00000 -0.00001 0.00001 0.00000 1.88900 A39 1.98712 0.00000 0.00000 0.00000 0.00001 1.98713 A40 2.13991 -0.00000 -0.00003 0.00004 0.00001 2.13992 A41 2.15615 0.00000 0.00002 -0.00004 -0.00002 2.15613 A42 1.93215 -0.00000 -0.00000 0.00001 0.00001 1.93215 A43 2.10243 -0.00000 -0.00003 -0.00002 -0.00005 2.10238 A44 2.24847 0.00000 0.00003 0.00001 0.00004 2.24851 A45 1.99138 -0.00000 0.00004 -0.00004 -0.00001 1.99138 A46 2.08865 -0.00000 -0.00003 0.00001 -0.00002 2.08863 A47 2.20312 0.00001 -0.00000 0.00003 0.00002 2.20315 A48 2.11568 0.00000 0.00001 0.00001 0.00002 2.11570 A49 2.09696 0.00000 -0.00002 0.00002 -0.00000 2.09696 A50 2.07055 -0.00000 0.00001 -0.00003 -0.00002 2.07053 A51 2.11133 -0.00000 -0.00000 0.00001 0.00001 2.11133 A52 2.09652 0.00001 0.00001 0.00003 0.00005 2.09656 A53 2.07528 -0.00001 -0.00001 -0.00004 -0.00005 2.07523 A54 2.09250 0.00000 -0.00003 0.00003 0.00000 2.09251 A55 2.10065 -0.00000 -0.00002 0.00000 -0.00001 2.10064 A56 2.09002 -0.00000 0.00004 -0.00003 0.00001 2.09003 A57 2.09628 0.00001 -0.00001 0.00002 0.00000 2.09628 A58 2.09839 -0.00001 -0.00004 0.00003 -0.00000 2.09839 A59 2.08851 -0.00000 0.00005 -0.00005 0.00000 2.08851 A60 2.09300 -0.00000 -0.00003 0.00003 -0.00001 2.09300 A61 2.08989 0.00000 0.00003 -0.00001 0.00002 2.08991 A62 2.10029 -0.00000 0.00000 -0.00001 -0.00001 2.10028 A63 2.11046 0.00000 0.00001 0.00001 0.00001 2.11048 A64 2.08022 0.00000 -0.00001 0.00002 0.00001 2.08023 A65 2.09248 -0.00001 0.00000 -0.00002 -0.00002 2.09246 A66 2.10539 0.00001 0.00009 -0.00003 0.00006 2.10545 A67 2.13548 -0.00002 -0.00008 0.00002 -0.00007 2.13542 A68 2.04204 0.00000 -0.00001 0.00002 0.00000 2.04204 A69 2.09229 -0.00001 0.00001 -0.00002 -0.00001 2.09228 A70 2.08948 0.00000 0.00003 -0.00002 0.00000 2.08948 A71 2.10141 0.00001 -0.00004 0.00005 0.00001 2.10142 A72 2.06968 -0.00000 0.00001 -0.00002 -0.00000 2.06967 A73 2.07474 -0.00000 0.00001 -0.00001 -0.00000 2.07474 A74 2.13877 0.00000 -0.00002 0.00003 0.00001 2.13877 A75 2.06226 -0.00000 0.00002 -0.00001 0.00001 2.06227 A76 2.10035 0.00000 -0.00002 0.00002 -0.00000 2.10035 A77 2.12056 -0.00000 0.00001 -0.00001 -0.00000 2.12056 A78 2.07973 -0.00000 -0.00002 0.00001 -0.00001 2.07972 A79 2.12045 -0.00000 0.00002 -0.00002 0.00000 2.12046 A80 2.08298 0.00000 0.00000 0.00001 0.00001 2.08300 A81 2.07741 -0.00002 -0.00004 -0.00000 -0.00004 2.07737 A82 2.05422 0.00001 0.00000 0.00002 0.00003 2.05425 A83 2.15125 0.00000 0.00003 -0.00002 0.00001 2.15127 A84 3.14119 -0.00004 -0.00016 -0.00014 -0.00031 3.14088 A85 3.14257 -0.00003 0.00041 -0.00062 -0.00020 3.14237 D1 0.00007 -0.00000 0.00030 -0.00020 0.00009 0.00016 D2 3.13694 -0.00000 0.00058 -0.00031 0.00027 3.13721 D3 0.00463 -0.00000 -0.00032 0.00019 -0.00013 0.00449 D4 -3.12066 -0.00000 -0.00018 0.00008 -0.00010 -3.12075 D5 1.21963 -0.00000 -0.00007 0.00028 0.00021 1.21984 D6 -0.87862 0.00001 -0.00006 0.00036 0.00030 -0.87832 D7 -2.97316 -0.00000 -0.00017 0.00041 0.00025 -2.97291 D8 0.00998 0.00001 0.00030 0.00002 0.00032 0.01031 D9 3.04180 0.00000 0.00012 -0.00009 0.00002 3.04182 D10 -0.01241 -0.00001 -0.00017 -0.00013 -0.00030 -0.01272 D11 -3.13787 0.00001 -0.00064 0.00056 -0.00007 -3.13795 D12 -3.03478 -0.00000 0.00004 -0.00001 0.00003 -3.03475 D13 0.12295 0.00002 -0.00042 0.00069 0.00026 0.12321 D14 -1.35269 0.00001 0.00026 0.00018 0.00045 -1.35224 D15 2.79435 0.00001 0.00034 0.00006 0.00040 2.79474 D16 0.75548 0.00001 0.00032 0.00011 0.00043 0.75591 D17 1.65709 0.00000 0.00004 0.00005 0.00009 1.65718 D18 -0.47905 -0.00001 0.00011 -0.00007 0.00003 -0.47902 D19 -2.51793 -0.00001 0.00010 -0.00003 0.00007 -2.51785 D20 -0.00482 -0.00001 -0.00035 0.00010 -0.00026 -0.00508 D21 3.12680 -0.00001 -0.00012 0.00000 -0.00012 3.12668 D22 -0.00222 0.00000 0.00025 -0.00017 0.00008 -0.00213 D23 -3.13363 -0.00000 0.00002 -0.00007 -0.00005 -3.13369 D24 0.00864 0.00001 -0.00004 0.00017 0.00013 0.00877 D25 3.13319 -0.00001 0.00045 -0.00056 -0.00011 3.13307 D26 -0.00478 0.00000 -0.00018 0.00016 -0.00002 -0.00480 D27 3.14159 0.00000 -0.00047 0.00027 -0.00021 3.14138 D28 0.00854 -0.00000 -0.00007 -0.00001 -0.00008 0.00846 D29 -3.14087 -0.00000 0.00007 -0.00006 0.00002 -3.14085 D30 1.21988 -0.00000 0.00016 -0.00006 0.00009 1.21997 D31 -2.95068 -0.00000 0.00012 -0.00008 0.00004 -2.95064 D32 -0.83183 -0.00001 0.00013 -0.00013 -0.00000 -0.83183 D33 -2.95848 0.00001 0.00009 0.00007 0.00015 -2.95833 D34 -0.84586 0.00000 0.00005 0.00006 0.00010 -0.84576 D35 1.27299 0.00000 0.00006 0.00000 0.00006 1.27305 D36 -0.87776 -0.00000 0.00010 -0.00002 0.00008 -0.87767 D37 1.23487 -0.00000 0.00006 -0.00003 0.00003 1.23490 D38 -2.92946 -0.00000 0.00007 -0.00008 -0.00001 -2.92947 D39 -0.99232 -0.00000 0.00007 0.00004 0.00010 -0.99222 D40 1.14721 0.00000 0.00017 0.00000 0.00017 1.14738 D41 -3.07818 -0.00000 0.00007 0.00002 0.00009 -3.07809 D42 -3.09944 0.00000 0.00006 0.00009 0.00015 -3.09930 D43 -0.95992 0.00000 0.00016 0.00005 0.00021 -0.95970 D44 1.09788 -0.00000 0.00006 0.00007 0.00013 1.09802 D45 1.06444 0.00000 0.00017 0.00003 0.00020 1.06464 D46 -3.07922 0.00001 0.00028 -0.00001 0.00027 -3.07895 D47 -1.02142 0.00000 0.00017 0.00001 0.00019 -1.02123 D48 0.01689 0.00000 0.00003 0.00018 0.00021 0.01710 D49 -3.09885 0.00001 0.00019 0.00003 0.00022 -3.09863 D50 2.10096 0.00001 0.00004 0.00022 0.00026 2.10122 D51 -1.01478 0.00001 0.00020 0.00007 0.00027 -1.01451 D52 -2.07760 -0.00000 -0.00000 0.00017 0.00017 -2.07743 D53 1.08985 -0.00000 0.00016 0.00002 0.00018 1.09003 D54 1.02036 -0.00000 0.00007 0.00016 0.00023 1.02059 D55 3.11728 -0.00000 0.00010 0.00015 0.00025 3.11753 D56 -1.07111 -0.00000 0.00004 0.00018 0.00022 -1.07089 D57 -1.12030 0.00000 0.00020 0.00009 0.00029 -1.12001 D58 0.97663 0.00000 0.00022 0.00008 0.00030 0.97693 D59 3.07142 0.00000 0.00017 0.00011 0.00027 3.07170 D60 3.09099 0.00000 0.00010 0.00015 0.00025 3.09124 D61 -1.09527 0.00000 0.00012 0.00014 0.00026 -1.09501 D62 0.99952 0.00000 0.00006 0.00017 0.00023 0.99975 D63 2.28114 -0.00000 -0.00124 0.00011 -0.00113 2.28001 D64 -0.86563 -0.00000 -0.00093 -0.00000 -0.00093 -0.86657 D65 -1.85292 0.00000 -0.00130 0.00018 -0.00112 -1.85404 D66 1.28349 0.00000 -0.00098 0.00006 -0.00092 1.28257 D67 0.22895 -0.00000 -0.00118 0.00011 -0.00107 0.22788 D68 -2.91783 -0.00000 -0.00086 -0.00000 -0.00087 -2.91870 D69 -0.00837 0.00000 0.00029 -0.00014 0.00015 -0.00822 D70 -3.14155 -0.00000 0.00014 -0.00009 0.00004 -3.14150 D71 3.11518 0.00000 0.00013 -0.00003 0.00011 3.11529 D72 -0.01800 -0.00000 -0.00002 0.00003 0.00000 -0.01800 D73 3.00127 0.00001 0.00068 0.00037 0.00105 3.00233 D74 -0.14096 0.00001 0.00076 0.00030 0.00106 -0.13990 D75 -0.14916 0.00001 0.00085 0.00032 0.00116 -0.14800 D76 2.99179 0.00001 0.00093 0.00024 0.00117 2.99296 D77 3.13632 0.00000 0.00015 -0.00009 0.00005 3.13637 D78 -0.01702 0.00000 0.00022 -0.00008 0.00014 -0.01688 D79 -0.00464 0.00000 0.00007 -0.00002 0.00004 -0.00459 D80 3.12521 0.00000 0.00014 -0.00001 0.00013 3.12534 D81 -3.13779 -0.00000 -0.00015 0.00011 -0.00004 -3.13783 D82 -0.00236 -0.00000 -0.00013 0.00009 -0.00004 -0.00241 D83 0.00317 0.00000 -0.00007 0.00004 -0.00003 0.00315 D84 3.13860 0.00000 -0.00005 0.00002 -0.00003 3.13857 D85 0.00291 -0.00000 -0.00001 -0.00002 -0.00003 0.00287 D86 3.13900 0.00000 -0.00000 0.00003 0.00003 3.13903 D87 -3.12708 -0.00000 -0.00008 -0.00004 -0.00012 -3.12720 D88 0.00901 -0.00000 -0.00007 0.00001 -0.00006 0.00896 D89 3.14027 0.00000 -0.00005 0.00007 0.00002 3.14029 D90 0.00035 0.00000 -0.00005 0.00005 0.00000 0.00035 D91 0.00414 0.00000 -0.00005 0.00002 -0.00004 0.00410 D92 -3.13578 -0.00000 -0.00006 0.00000 -0.00006 -3.13583 D93 3.14148 -0.00000 0.00004 -0.00005 -0.00001 3.14147 D94 0.00178 -0.00000 0.00002 -0.00003 -0.00000 0.00177 D95 -0.00179 -0.00000 0.00005 -0.00004 0.00001 -0.00178 D96 -3.14149 -0.00000 0.00003 -0.00001 0.00002 -3.14148 D97 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 D98 -3.13539 0.00000 -0.00000 0.00001 0.00001 -3.13539 D99 3.13969 -0.00000 0.00003 -0.00004 -0.00001 3.13968 D100 0.00430 -0.00000 0.00001 -0.00001 0.00000 0.00430 D101 -3.12325 -0.00000 0.00016 -0.00013 0.00003 -3.12322 D102 0.01397 0.00000 0.00016 -0.00015 0.00001 0.01398 D103 -0.00617 -0.00000 0.00001 0.00002 0.00002 -0.00614 D104 3.13105 -0.00000 0.00000 -0.00001 -0.00000 3.13105 D105 0.00790 0.00001 -0.00016 0.00019 0.00003 0.00793 D106 3.12281 0.00000 -0.00025 0.00020 -0.00005 3.12276 D107 -3.10873 0.00001 -0.00000 0.00004 0.00004 -3.10869 D108 0.00619 0.00000 -0.00009 0.00005 -0.00004 0.00614 D109 -3.14082 0.00000 0.00004 -0.00003 0.00000 -3.14082 D110 0.00125 0.00000 0.00007 -0.00007 0.00001 0.00126 D111 0.00518 0.00000 0.00004 -0.00001 0.00003 0.00521 D112 -3.13594 0.00000 0.00008 -0.00004 0.00003 -3.13591 D113 -3.13708 0.00000 -0.00003 0.00001 -0.00002 -3.13710 D114 -0.00070 -0.00000 -0.00003 0.00000 -0.00003 -0.00073 D115 0.00403 0.00000 -0.00007 0.00005 -0.00002 0.00401 D116 3.14042 -0.00000 -0.00007 0.00003 -0.00004 3.14038 D117 -0.00409 -0.00000 -0.00002 0.00002 0.00000 -0.00409 D118 3.13181 -0.00000 -0.00001 -0.00001 -0.00002 3.13179 D119 -3.14041 0.00000 -0.00002 0.00003 0.00002 -3.14040 D120 -0.00451 -0.00000 -0.00001 0.00000 -0.00001 -0.00452 D121 3.11421 -0.00001 0.00001 -0.00006 -0.00005 3.11416 D122 -0.00103 0.00000 0.00010 -0.00007 0.00003 -0.00100 D123 -0.02181 -0.00001 0.00000 -0.00003 -0.00003 -0.02184 D124 -3.13706 0.00000 0.00009 -0.00004 0.00005 -3.13700 Item Value Threshold Converged? Maximum Force 0.000037 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.004852 0.000006 NO RMS Displacement 0.000638 0.000004 NO Predicted change in Energy=-8.211740D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890246 8.111976 6.731778 2 9 0 -1.804831 10.941639 2.998532 3 9 0 2.390579 9.356101 -0.058835 4 8 0 1.185232 8.323745 4.463049 5 7 0 1.088011 11.287432 4.954917 6 7 0 2.376423 11.056789 5.319134 7 7 0 2.210498 12.976980 4.106297 8 7 0 -0.462165 7.304493 6.527938 9 7 0 3.546366 3.960110 12.096724 10 6 0 2.997044 12.101325 4.786352 11 6 0 1.015505 12.423967 4.230337 12 6 0 0.042696 10.324590 5.218765 13 6 0 0.056009 9.133183 4.224928 14 6 0 -1.256851 8.303206 4.407447 15 6 0 -1.268032 7.080216 3.491465 16 6 0 -1.411432 7.880671 5.838575 17 6 0 -2.156473 7.384713 8.097793 18 6 0 -0.860872 7.018768 7.816660 19 6 0 2.795676 4.482598 11.368507 20 6 0 0.074466 6.371236 8.737736 21 6 0 -0.234779 6.214847 10.098438 22 6 0 0.650539 5.596523 10.963230 23 6 0 1.880279 5.118359 10.482107 24 6 0 2.202230 5.272231 9.125168 25 6 0 1.307145 5.891392 8.268739 26 6 0 0.169237 9.636459 2.795729 27 6 0 1.243763 9.255514 1.990650 28 6 0 1.343120 9.741540 0.695725 29 6 0 0.407503 10.607511 0.150153 30 6 0 -0.664918 11.000059 0.944044 31 6 0 -0.761466 10.512668 2.236907 32 1 0 4.063436 12.236985 4.904054 33 1 0 0.080752 12.801927 3.838079 34 1 0 1.030513 7.882089 5.316919 35 1 0 -2.099449 8.952594 4.149597 36 1 0 -2.713717 7.253932 9.014172 37 1 0 -1.174926 6.590472 10.490144 38 1 0 0.402484 5.483109 12.013095 39 1 0 3.151731 4.903266 8.752119 40 1 0 1.554055 6.004906 7.218782 41 1 0 1.997289 8.584807 2.383394 42 1 0 0.520920 10.966427 -0.866119 43 1 0 -1.422607 11.682012 0.575403 44 1 0 -0.911397 10.854042 5.174264 45 1 0 0.179286 9.945421 6.234353 46 1 0 -0.404606 6.443753 3.698628 47 1 0 -2.176343 6.492383 3.641784 48 1 0 -1.227037 7.384045 2.442302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.808559 0.000000 3 F 8.691800 5.427973 0.000000 4 O 4.669208 4.235405 4.792291 0.000000 5 N 5.391408 3.509352 5.528511 3.005799 0.000000 6 N 6.197200 4.783444 5.640487 3.101830 1.358623 7 N 7.521901 4.636014 5.521913 4.778183 2.198796 8 N 2.566935 5.242927 7.465442 2.831353 4.554255 9 N 9.351503 12.655202 13.349538 9.104354 10.523239 10 C 7.372907 5.253491 5.601776 4.202058 2.082124 11 C 6.332879 3.415982 5.449736 4.110326 1.349809 12 C 3.973287 2.953564 5.856927 2.424845 1.445463 13 C 4.000947 2.870067 4.883701 1.409623 2.497740 14 C 2.847290 3.040831 5.861741 2.442803 3.834542 15 C 3.767723 3.929596 5.582985 2.916992 5.039176 16 C 1.743045 4.194058 7.170190 2.971708 4.316721 17 C 1.712698 6.227185 9.544246 5.025947 5.969553 18 C 2.547632 6.284451 8.835071 4.139592 5.496291 19 C 8.185435 11.529976 12.429774 8.064322 9.505578 20 C 3.980397 7.573559 9.573582 4.828980 6.285378 21 C 4.688817 8.672732 10.951264 6.182354 7.344161 22 C 6.063815 9.901288 11.774892 7.069370 8.287198 23 C 6.766433 10.173226 11.372349 6.854681 8.320756 24 C 6.302840 9.259287 10.052829 5.664043 7.403724 25 C 4.991126 7.935015 9.084411 4.518239 6.336141 26 C 5.213153 2.375198 3.627878 2.352748 2.869138 27 C 6.393434 3.626674 2.350680 2.642797 3.597198 28 C 7.550550 4.080779 1.347255 4.028375 4.538236 29 C 7.773071 3.622061 2.354208 4.941813 4.900116 30 C 6.840393 2.350264 3.611707 4.792609 4.386621 31 C 5.522581 1.361139 4.067366 3.679229 3.377633 32 H 8.289147 6.304403 5.977308 4.877703 3.123682 33 H 6.260668 2.778657 5.691657 4.654522 2.134383 34 H 4.174569 4.772309 5.737702 0.973700 3.425013 35 H 2.828366 2.316906 6.167177 3.358993 4.032358 36 H 2.444734 7.114294 10.620377 6.087613 6.870212 37 H 4.402569 8.686407 11.473556 6.700780 7.604015 38 H 6.756132 10.767085 12.832929 8.104635 9.163950 39 H 7.133238 9.702227 9.901515 5.827771 7.709427 40 H 4.942543 7.311905 8.055680 3.620375 5.766053 41 H 6.558964 4.515437 2.591149 2.247788 3.839753 42 H 8.804089 4.510572 2.596245 5.985408 5.857397 43 H 7.266365 2.562382 4.511375 5.761299 5.063500 44 H 3.722986 2.353658 6.366490 3.362154 2.057564 45 H 3.609844 3.924246 6.696367 2.603704 2.064880 46 H 4.261617 4.762535 5.514831 2.578041 5.221819 47 H 3.561011 4.510839 6.538520 3.915169 5.947505 48 H 4.657870 3.646877 4.819941 3.284128 5.187399 6 7 8 9 10 6 N 0.000000 7 N 2.277199 0.000000 8 N 4.857830 6.721947 0.000000 9 N 9.882679 12.121691 7.633125 0.000000 10 C 1.326680 1.359375 6.165131 10.955485 0.000000 11 C 2.215119 1.322580 5.802714 11.828870 2.083206 12 C 2.447953 3.601684 3.330135 10.004430 3.474470 13 C 3.206536 4.408024 2.986045 10.045320 4.216011 14 C 4.649095 5.827295 2.474962 10.052779 5.715322 15 C 5.695222 6.873864 3.149585 10.342338 6.714100 16 C 4.970452 6.487798 1.307023 8.894661 6.193201 17 C 6.461597 8.141002 2.311181 7.761554 7.731158 18 C 5.746593 7.661618 1.378917 6.862805 7.063899 19 C 8.943751 11.190918 6.481337 1.169115 10.070268 20 C 6.240213 8.345581 2.458079 5.399113 7.549094 21 C 7.287285 9.360105 3.739988 4.834671 8.562333 22 C 8.040461 10.194221 4.881300 3.514039 9.272128 23 C 7.884631 10.125113 5.089370 2.593140 9.080231 24 C 6.926569 9.195231 4.239658 3.515467 8.129795 25 C 6.043580 8.267256 2.856169 4.837089 7.317516 26 C 3.640959 4.128367 4.445910 11.407649 4.246721 27 C 3.950483 4.388604 5.225290 11.639416 4.357590 28 C 4.916656 4.780420 6.573657 12.971585 5.003727 29 C 5.549492 4.951389 7.234804 14.027150 5.516479 30 C 5.328638 4.709149 6.699118 13.844785 5.420893 31 C 4.431991 4.289525 5.366090 12.597993 4.811434 32 H 2.100277 2.148811 6.888217 10.977636 1.081411 33 H 3.241780 2.153695 6.144256 12.585445 3.145604 34 H 3.448217 5.368043 2.007055 8.226615 4.685157 35 H 5.082213 5.896881 3.324671 10.952486 6.024467 36 H 7.350140 9.004910 3.354609 7.716219 8.601422 37 H 7.700611 9.643758 4.088634 5.638307 8.961477 38 H 8.931487 11.042846 5.843972 3.494355 10.136978 39 H 7.088888 9.362394 4.875769 3.497379 8.219689 40 H 5.459531 7.663438 2.496265 5.651974 6.720510 41 H 3.856553 4.722820 4.986518 10.869049 4.374885 42 H 6.458205 5.623337 8.309530 15.042510 6.274521 43 H 6.109542 5.229111 7.451025 14.732932 6.118923 44 H 3.297249 3.923473 3.825381 10.738641 4.120934 45 H 2.626819 4.224310 2.733523 9.029317 3.832021 46 H 5.624968 7.048973 2.957902 9.607636 6.690477 47 H 6.661455 7.842840 3.453666 10.518926 7.715840 48 H 5.894924 6.772477 4.157376 11.301176 6.752048 11 12 13 14 15 11 C 0.000000 12 C 2.516095 0.000000 13 C 3.427816 1.551561 0.000000 14 C 4.709102 2.536347 1.563898 0.000000 15 C 5.857998 3.902247 2.550632 1.528022 0.000000 16 C 5.396108 2.910565 2.515159 1.500186 2.483992 17 C 7.100193 4.665621 4.790752 3.907890 4.701096 18 C 6.752680 4.300459 4.267548 3.664603 4.344751 19 C 10.825332 8.917796 8.953460 8.914953 9.236294 20 C 7.605114 5.292747 5.290948 4.925071 5.461530 21 C 8.634292 6.385780 6.565011 6.147622 6.743038 22 C 9.595782 7.464781 7.633226 7.344560 7.855541 23 C 9.654241 7.627864 7.655003 7.542303 7.913900 24 C 8.747286 6.741654 6.597391 6.588547 6.859310 25 C 7.685589 5.527604 5.331694 5.224988 5.555824 26 C 3.247225 2.522032 1.519446 2.531586 3.013996 27 C 3.886823 3.606413 2.533322 3.605672 3.646022 28 C 4.449295 4.742251 3.805526 4.754528 4.660142 29 C 4.507447 5.089593 4.347526 5.119028 5.139416 30 C 3.956141 4.385228 3.843067 4.429285 4.713626 31 C 3.283969 3.094113 2.554109 3.136619 3.689479 32 H 3.127098 4.463479 5.114125 6.635261 7.550644 33 H 1.081889 2.836361 3.689166 4.727775 5.888747 34 H 4.670069 2.636518 1.925445 2.497301 3.042793 35 H 4.664750 2.759398 2.164321 1.094606 2.151788 36 H 7.970034 5.606413 5.842930 4.944224 5.711434 37 H 8.832487 6.573710 6.872664 6.319760 7.016410 38 H 10.446177 8.350586 8.608056 8.279627 8.829470 39 H 9.031662 7.179236 6.926121 7.061966 7.207488 40 H 7.101069 4.994391 4.581858 4.592057 4.797224 41 H 4.371984 3.858316 2.731397 3.842593 3.762172 42 H 5.323805 6.137302 5.430993 6.169580 6.106679 43 H 4.455718 5.054752 4.690614 5.111591 5.450123 44 H 2.658686 1.092059 2.190541 2.685911 4.147381 45 H 3.295229 1.092631 2.170879 2.845513 4.222269 46 H 6.169472 4.191872 2.778883 2.164789 1.092477 47 H 6.761507 4.700725 3.506747 2.170434 1.092324 48 H 5.798868 4.238841 2.807747 2.169686 1.093040 16 17 18 19 20 16 C 0.000000 17 C 2.430047 0.000000 18 C 2.226840 1.375330 0.000000 19 C 7.734779 6.606331 5.693691 0.000000 20 C 3.590463 2.532538 1.463741 4.229999 0.000000 21 C 4.722914 3.010660 2.498958 3.714487 1.404137 22 C 5.977554 4.391772 3.769356 2.450855 2.425873 23 C 6.326778 5.207367 4.269669 1.424025 2.805974 24 C 5.537528 4.951401 3.761008 2.451176 2.425963 25 C 4.153744 3.775695 2.485086 3.716045 1.403463 26 C 3.852300 6.212179 5.755274 10.341808 6.780717 27 C 4.873066 7.235931 6.585963 10.636417 7.430309 28 C 6.123667 8.520117 7.935918 11.986437 8.811492 29 C 6.565236 8.951278 8.559391 13.002669 9.581416 30 C 5.851863 8.153011 7.944931 12.771939 9.094742 31 C 4.507979 6.788236 6.584138 11.506569 7.753131 32 H 7.058680 8.510686 7.743505 10.174816 8.063251 33 H 5.517912 7.245450 7.082421 11.545102 8.084582 34 H 2.497042 4.258817 3.251364 7.161987 3.859883 35 H 2.115427 4.248500 4.326789 9.800804 5.695642 36 H 3.489007 1.080452 2.218642 6.601257 2.937607 37 H 4.832974 2.705105 2.725726 4.580429 2.163325 38 H 6.867553 5.049152 4.643746 2.672805 3.409448 39 H 6.178684 5.895994 4.631568 2.673803 3.409502 40 H 3.770621 4.055188 2.686494 4.591215 2.151884 41 H 4.904433 7.165774 6.335767 9.909480 6.998201 42 H 7.629469 10.017426 9.637635 14.032128 10.655944 43 H 6.492402 8.694348 8.631175 13.642454 9.852373 44 H 3.087439 4.704624 4.657697 9.628413 5.810836 45 H 2.636325 3.935150 3.485817 7.940243 4.364941 46 H 2.767274 4.827743 4.182943 8.539027 5.062349 47 H 2.708934 4.544520 4.408756 9.405448 5.572212 48 H 3.437341 5.731356 5.399188 10.211648 6.507856 21 22 23 24 25 21 C 0.000000 22 C 1.383466 0.000000 23 C 2.413080 1.404414 0.000000 24 C 2.788332 2.427217 1.403073 0.000000 25 C 2.414530 2.788971 2.413517 1.384922 0.000000 26 C 8.074666 9.124736 9.078618 7.952443 6.728611 27 C 8.784530 9.708106 9.467104 8.227184 7.122902 28 C 10.165547 11.094255 10.836772 9.579578 8.495615 29 C 10.893870 11.920222 11.791910 10.594204 9.431997 30 C 10.338579 11.459176 11.491174 10.390349 9.145418 31 C 8.975096 10.114888 10.201016 9.148433 7.875173 32 H 9.040045 9.615467 9.303530 8.354022 7.693165 33 H 9.092925 10.149398 10.315940 9.441944 8.300017 34 H 5.219539 6.103198 5.919415 4.763092 3.571084 35 H 6.808888 8.077824 8.404777 7.536964 6.159802 36 H 2.898355 4.226588 5.274495 5.301509 4.310396 37 H 1.085543 2.131682 3.391380 3.873771 3.403532 38 H 2.146498 1.084717 2.158898 3.409351 3.873669 39 H 3.873147 3.409630 2.157711 1.084829 2.147684 40 H 3.396531 3.873501 3.397305 2.142721 1.084555 41 H 8.373813 9.184615 8.810171 7.514431 6.509075 42 H 11.973726 12.991773 12.838614 11.622241 10.479492 43 H 11.044864 12.216302 12.334236 11.283759 10.008508 44 H 6.799076 7.974540 8.298477 7.514049 6.255046 45 H 5.387001 6.441837 6.651114 5.855580 4.673964 46 H 6.406154 7.389558 7.279626 6.133139 4.911324 47 H 6.747969 7.899202 8.070573 7.122372 5.822764 48 H 7.808203 8.906556 8.912195 7.802586 6.526673 26 27 28 29 30 26 C 0.000000 27 C 1.395664 0.000000 28 C 2.408124 1.386696 0.000000 29 C 2.828212 2.432006 1.386699 0.000000 30 C 2.446212 2.789602 2.382802 1.390842 0.000000 31 C 1.395074 2.379500 2.720140 2.393747 1.385051 32 H 5.135422 5.032658 5.597982 6.214548 6.290389 33 H 3.333843 4.164449 4.564420 4.303838 3.489727 34 H 3.189986 3.604974 4.991064 5.874652 5.631896 35 H 2.729023 3.991225 4.939935 5.001911 4.065165 36 H 7.256507 8.306494 9.583459 9.977943 9.130061 37 H 8.383843 9.230054 10.592470 11.205181 10.527706 38 H 10.112594 10.741889 12.128557 12.922419 12.413701 39 H 8.171718 8.264373 9.570029 10.680029 10.616201 40 H 5.888064 6.164097 7.520452 8.512583 8.321522 41 H 2.148899 1.082542 2.148068 3.406775 3.872017 42 H 3.911729 3.407470 2.148422 1.083740 2.164262 43 H 3.412930 3.873027 3.380703 2.164414 1.083996 44 H 2.882309 4.163580 5.135934 5.200188 4.239910 45 H 3.452491 4.429232 5.663257 6.124372 5.460065 46 H 3.367179 3.679716 4.790342 5.530649 5.330612 47 H 4.012825 4.696622 5.623425 5.983479 5.466384 48 H 2.673548 3.132289 3.900515 4.279766 3.954277 31 32 33 34 35 31 C 0.000000 32 H 5.776385 0.000000 33 H 2.917840 4.161398 0.000000 34 H 4.429177 5.322988 5.224349 0.000000 35 H 2.807564 7.024071 4.434827 3.507888 0.000000 36 H 7.769297 9.362355 8.085867 5.299389 5.189110 37 H 9.147158 9.514617 9.187430 5.770138 6.829121 38 H 11.055546 10.466893 10.977226 7.140609 8.951625 39 H 9.445978 8.332001 9.796303 5.017325 8.071874 40 H 7.106381 7.105896 7.732999 2.723049 5.608641 41 H 3.368804 4.895007 4.855236 3.167655 4.476383 42 H 3.388093 6.889023 5.068756 6.928404 6.006602 43 H 2.136601 7.010127 3.762891 6.552799 4.547824 44 H 2.960926 5.170542 2.562031 3.553009 2.465140 45 H 4.145644 4.701870 3.729808 2.413216 3.244155 46 H 4.338208 7.414714 6.378197 2.597545 3.061070 47 H 4.487566 8.574883 6.703980 3.875730 2.513250 48 H 3.169736 7.589489 5.745602 3.688902 2.477157 36 37 38 39 40 36 H 0.000000 37 H 2.233058 0.000000 38 H 4.673335 2.456390 0.000000 39 H 6.324380 4.958564 4.304479 0.000000 40 H 4.795558 4.300237 4.958208 2.473318 0.000000 41 H 8.242089 8.930829 10.241829 7.446283 5.498483 42 H 11.039278 12.287782 13.998391 11.670201 9.541996 43 H 9.617051 11.148417 13.136900 11.564369 9.231713 44 H 5.563637 6.819535 8.794476 8.044986 5.811423 45 H 4.831250 5.585815 7.304512 6.371648 4.287977 46 H 5.851786 6.836637 8.408602 6.368548 4.052212 47 H 5.452640 6.921884 8.817472 7.551767 5.191187 48 H 6.739186 8.087041 9.892875 8.071039 5.696601 41 42 43 44 45 41 H 0.000000 42 H 4.290818 0.000000 43 H 4.955522 2.523359 0.000000 44 H 4.625887 6.208895 4.700679 0.000000 45 H 4.470602 7.181634 6.132334 1.771714 0.000000 46 H 3.476068 6.492156 6.183059 4.678140 4.362626 47 H 4.835389 6.900253 6.074789 4.792980 4.918726 48 H 3.441159 5.180199 4.689997 4.427654 4.787279 46 47 48 46 H 0.000000 47 H 1.773316 0.000000 48 H 1.771694 1.770594 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): 0.2419812 0.0696814 0.0645656 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 3124.5975763692 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-12668.chk" B after Tr= -0.001476 0.000211 -0.000015 Rot= 1.000000 -0.000001 -0.000018 0.000035 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 590. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1104 591. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3209 2666. Error on total polarization charges = 0.00862 SCF Done: E(RM06L) = -1795.28593488 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 0.000006841 0.000005974 0.000005785 2 9 0.000004317 0.000002582 0.000000394 3 9 0.000005084 -0.000001545 -0.000005600 4 8 0.000001643 0.000005696 -0.000007662 5 7 -0.000026215 0.000014645 0.000020973 6 7 0.000015284 -0.000011160 0.000023217 7 7 -0.000005437 0.000004114 0.000001169 8 7 -0.000007470 0.000009280 -0.000008782 9 7 0.000000868 0.000008466 -0.000000205 10 6 -0.000014323 0.000005641 -0.000019355 11 6 0.000008084 -0.000030449 -0.000023205 12 6 0.000022035 -0.000011486 -0.000030231 13 6 0.000002385 0.000021629 -0.000001418 14 6 -0.000004379 -0.000005785 -0.000003708 15 6 0.000000151 0.000006205 0.000009786 16 6 -0.000001086 -0.000015246 0.000003778 17 6 -0.000002756 0.000002185 -0.000004114 18 6 0.000008948 -0.000010461 0.000008387 19 6 0.000007310 -0.000017785 -0.000005483 20 6 0.000003650 0.000003313 -0.000006047 21 6 0.000001107 -0.000004287 -0.000007918 22 6 0.000005949 0.000001724 -0.000006551 23 6 0.000003783 0.000004323 0.000004638 24 6 -0.000000845 0.000000715 0.000002995 25 6 -0.000004916 0.000005628 0.000003524 26 6 0.000000959 -0.000010485 0.000013386 27 6 0.000005228 -0.000000542 0.000002098 28 6 -0.000020001 0.000010851 0.000005636 29 6 0.000009813 -0.000007608 -0.000005222 30 6 -0.000006429 -0.000001715 0.000013518 31 6 -0.000012922 0.000004539 -0.000008585 32 1 -0.000001764 -0.000002146 0.000001552 33 1 0.000001964 0.000022468 0.000015084 34 1 0.000000121 -0.000001239 0.000001007 35 1 -0.000002273 0.000000391 0.000002588 36 1 -0.000000258 0.000000050 0.000000492 37 1 0.000002043 -0.000002968 0.000003943 38 1 0.000003649 -0.000001080 0.000000238 39 1 0.000001663 0.000000508 -0.000002012 40 1 0.000003515 -0.000000033 -0.000000996 41 1 -0.000002834 0.000000283 0.000002858 42 1 -0.000004169 0.000000838 0.000001261 43 1 -0.000002146 0.000000334 -0.000000559 44 1 -0.000007359 0.000001453 0.000001794 45 1 0.000004840 -0.000004069 -0.000002136 46 1 -0.000002097 -0.000001710 -0.000001552 47 1 -0.000002707 -0.000000944 0.000001188 48 1 0.000001152 -0.000001094 0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030449 RMS 0.000008760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018501 RMS 0.000004875 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 10 11 12 13 14 15 16 17 18 20 19 21 22 23 24 25 26 27 28 29 DE= -7.62D-08 DEPred=-8.21D-08 R= 9.28D-01 Trust test= 9.28D-01 RLast= 3.74D-03 DXMaxT set to 1.08D-01 ITU= 0 0 0 1 1 1 -1 0 -1 -1 1 1 1 -1 1 1 -1 1 1 1 ITU= 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00187 0.00254 0.00363 0.00523 0.00741 Eigenvalues --- 0.00919 0.01097 0.01211 0.01464 0.01621 Eigenvalues --- 0.01742 0.01816 0.01891 0.02036 0.02047 Eigenvalues --- 0.02121 0.02130 0.02138 0.02171 0.02175 Eigenvalues --- 0.02181 0.02208 0.02209 0.02217 0.02230 Eigenvalues --- 0.02232 0.02252 0.02255 0.02261 0.02309 Eigenvalues --- 0.02412 0.02484 0.02841 0.03294 0.03749 Eigenvalues --- 0.04464 0.04759 0.04956 0.05090 0.05456 Eigenvalues --- 0.05568 0.05633 0.05982 0.06616 0.07042 Eigenvalues --- 0.07497 0.08027 0.08161 0.09608 0.12510 Eigenvalues --- 0.15640 0.15771 0.15870 0.15989 0.15996 Eigenvalues --- 0.15999 0.16001 0.16002 0.16003 0.16009 Eigenvalues --- 0.16022 0.16052 0.16153 0.16322 0.16799 Eigenvalues --- 0.18988 0.19148 0.20526 0.22027 0.22354 Eigenvalues --- 0.22645 0.22892 0.23398 0.23605 0.23760 Eigenvalues --- 0.24323 0.24391 0.24635 0.24964 0.25004 Eigenvalues --- 0.25014 0.25139 0.25591 0.25912 0.25945 Eigenvalues --- 0.29301 0.29500 0.29616 0.30120 0.31611 Eigenvalues --- 0.32435 0.33581 0.34400 0.34490 0.34539 Eigenvalues --- 0.34574 0.34760 0.35171 0.35274 0.35393 Eigenvalues --- 0.35442 0.35454 0.35505 0.35523 0.35620 Eigenvalues --- 0.35810 0.35933 0.36003 0.36596 0.37758 Eigenvalues --- 0.38722 0.39293 0.41443 0.41916 0.42277 Eigenvalues --- 0.43154 0.43823 0.45147 0.45308 0.46315 Eigenvalues --- 0.46488 0.46704 0.46905 0.47135 0.47724 Eigenvalues --- 0.47985 0.48990 0.49118 0.51048 0.51547 Eigenvalues --- 0.53007 0.53413 0.53826 0.55388 0.58542 Eigenvalues --- 0.62893 0.65704 1.22397 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-7.90790848D-08. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.59904 -0.43201 -0.15854 -0.02394 0.01819 RFO-DIIS coefs: -0.01554 0.01281 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00058165 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29388 -0.00000 0.00002 -0.00001 0.00000 3.29388 R2 3.23653 -0.00000 -0.00002 0.00000 -0.00002 3.23651 R3 2.57218 -0.00000 -0.00000 -0.00000 -0.00000 2.57218 R4 2.54594 0.00001 0.00003 -0.00001 0.00002 2.54596 R5 2.66380 -0.00000 0.00003 -0.00002 0.00001 2.66381 R6 1.84003 0.00000 0.00001 -0.00001 0.00000 1.84003 R7 2.56743 0.00001 -0.00001 0.00003 0.00002 2.56744 R8 2.55077 0.00000 -0.00000 0.00001 0.00000 2.55077 R9 2.73153 -0.00002 0.00001 -0.00005 -0.00004 2.73149 R10 2.50706 0.00000 0.00000 0.00000 0.00001 2.50707 R11 2.56885 -0.00000 0.00001 -0.00001 -0.00001 2.56884 R12 2.49931 -0.00001 0.00001 -0.00001 -0.00000 2.49931 R13 2.46992 -0.00001 -0.00001 -0.00001 -0.00002 2.46989 R14 2.60578 0.00000 0.00002 -0.00000 0.00002 2.60579 R15 2.20931 -0.00000 0.00001 -0.00001 0.00000 2.20931 R16 2.04357 -0.00000 -0.00000 0.00000 -0.00000 2.04357 R17 2.04447 -0.00000 -0.00000 -0.00000 -0.00000 2.04447 R18 2.93203 -0.00002 0.00008 -0.00008 -0.00000 2.93202 R19 2.06369 0.00001 -0.00002 0.00003 0.00001 2.06370 R20 2.06477 -0.00000 -0.00000 0.00000 0.00000 2.06477 R21 2.95534 0.00001 0.00001 0.00003 0.00004 2.95538 R22 2.87134 -0.00002 -0.00001 -0.00004 -0.00005 2.87128 R23 2.88754 -0.00001 -0.00004 0.00000 -0.00004 2.88751 R24 2.83494 -0.00000 -0.00001 0.00001 -0.00000 2.83494 R25 2.06851 0.00000 -0.00000 0.00001 0.00000 2.06851 R26 2.06448 -0.00000 -0.00000 0.00000 -0.00000 2.06448 R27 2.06419 0.00000 -0.00000 0.00000 0.00000 2.06419 R28 2.06555 0.00000 -0.00000 0.00000 0.00000 2.06555 R29 2.59900 0.00001 0.00001 0.00001 0.00002 2.59901 R30 2.04176 0.00000 -0.00000 0.00000 -0.00000 2.04176 R31 2.76607 -0.00000 0.00001 -0.00002 -0.00001 2.76606 R32 2.69102 0.00000 -0.00001 0.00001 -0.00001 2.69101 R33 2.65343 -0.00000 0.00001 -0.00000 0.00001 2.65344 R34 2.65216 -0.00001 0.00001 -0.00001 0.00000 2.65216 R35 2.61437 0.00000 0.00000 -0.00001 -0.00000 2.61437 R36 2.05138 0.00000 -0.00001 0.00001 -0.00001 2.05137 R37 2.65396 -0.00000 -0.00000 0.00000 -0.00000 2.65396 R38 2.04982 0.00000 -0.00001 0.00001 -0.00000 2.04982 R39 2.65142 -0.00000 0.00000 -0.00000 -0.00000 2.65142 R40 2.61712 0.00000 0.00001 -0.00000 0.00000 2.61713 R41 2.05003 -0.00000 -0.00001 0.00001 -0.00000 2.05003 R42 2.04951 0.00000 -0.00001 0.00000 -0.00000 2.04951 R43 2.63742 -0.00000 0.00001 -0.00001 0.00000 2.63742 R44 2.63631 0.00001 -0.00000 0.00000 -0.00000 2.63631 R45 2.62047 -0.00000 -0.00000 0.00000 -0.00000 2.62047 R46 2.04571 0.00000 0.00000 -0.00000 0.00000 2.04571 R47 2.62048 -0.00001 -0.00000 -0.00001 -0.00001 2.62047 R48 2.62831 0.00001 -0.00000 0.00001 0.00001 2.62832 R49 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R50 2.61737 -0.00001 0.00000 -0.00001 -0.00001 2.61736 R51 2.04846 0.00000 -0.00000 0.00000 -0.00000 2.04845 A1 1.55967 -0.00000 -0.00001 0.00001 -0.00000 1.55967 A2 1.85595 0.00000 0.00001 0.00000 0.00001 1.85596 A3 1.91536 0.00000 0.00002 -0.00001 0.00001 1.91536 A4 2.12208 -0.00001 -0.00008 -0.00000 -0.00008 2.12201 A5 2.23955 0.00001 0.00002 0.00001 0.00002 2.23957 A6 1.77451 -0.00001 -0.00002 -0.00000 -0.00002 1.77449 A7 1.77882 -0.00000 -0.00002 0.00001 -0.00001 1.77882 A8 1.95441 0.00000 0.00000 0.00001 0.00001 1.95442 A9 2.02350 0.00001 0.00002 -0.00000 0.00002 2.02352 A10 2.11339 -0.00001 0.00001 -0.00003 -0.00002 2.11337 A11 2.14625 -0.00000 -0.00002 0.00003 0.00000 2.14625 A12 1.93251 0.00000 -0.00000 0.00000 0.00000 1.93251 A13 2.13553 0.00001 -0.00002 0.00006 0.00004 2.13557 A14 2.21501 -0.00001 0.00002 -0.00007 -0.00005 2.21497 A15 1.96965 0.00001 0.00003 -0.00000 0.00003 1.96968 A16 1.87698 -0.00000 0.00000 0.00004 0.00004 1.87702 A17 1.88643 -0.00001 0.00000 -0.00002 -0.00002 1.88641 A18 1.93229 -0.00000 0.00002 0.00001 0.00002 1.93232 A19 1.90480 -0.00001 0.00000 -0.00006 -0.00006 1.90475 A20 1.89161 0.00000 -0.00006 0.00004 -0.00002 1.89159 A21 1.91729 -0.00000 -0.00001 0.00001 -0.00001 1.91728 A22 1.92627 0.00001 -0.00004 0.00004 0.00000 1.92627 A23 1.86439 -0.00001 0.00007 -0.00007 0.00001 1.86439 A24 1.90240 -0.00001 -0.00006 0.00002 -0.00004 1.90236 A25 1.92708 0.00001 0.00001 0.00001 0.00002 1.92710 A26 1.92636 0.00000 0.00003 -0.00000 0.00003 1.92639 A27 1.94008 0.00000 0.00001 0.00001 0.00002 1.94010 A28 1.92550 -0.00000 -0.00012 0.00005 -0.00007 1.92543 A29 1.87954 -0.00000 0.00002 -0.00000 0.00001 1.87956 A30 1.92376 -0.00000 0.00013 -0.00009 0.00004 1.92380 A31 1.90497 0.00000 -0.00001 0.00001 0.00001 1.90498 A32 1.88862 0.00000 -0.00003 0.00002 -0.00001 1.88861 A33 1.92499 0.00000 0.00006 -0.00002 0.00004 1.92503 A34 1.93297 -0.00000 -0.00002 0.00000 -0.00002 1.93296 A35 1.93119 0.00000 -0.00004 0.00003 -0.00001 1.93118 A36 1.89398 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0.00005 -0.00455 D80 3.12534 0.00000 0.00013 -0.00001 0.00012 3.12546 D81 -3.13783 -0.00000 -0.00008 0.00001 -0.00007 -3.13790 D82 -0.00241 0.00000 -0.00007 0.00004 -0.00004 -0.00244 D83 0.00315 -0.00000 -0.00004 0.00001 -0.00003 0.00312 D84 3.13857 0.00000 -0.00003 0.00003 0.00000 3.13857 D85 0.00287 -0.00000 -0.00002 -0.00001 -0.00003 0.00284 D86 3.13903 0.00000 0.00001 0.00001 0.00002 3.13905 D87 -3.12720 -0.00000 -0.00011 -0.00000 -0.00011 -3.12731 D88 0.00896 -0.00000 -0.00007 0.00001 -0.00006 0.00890 D89 3.14029 0.00000 -0.00002 0.00003 0.00001 3.14030 D90 0.00035 0.00000 -0.00002 0.00002 -0.00000 0.00035 D91 0.00410 0.00000 -0.00006 0.00002 -0.00003 0.00407 D92 -3.13583 -0.00000 -0.00006 0.00001 -0.00005 -3.13588 D93 3.14147 -0.00000 0.00004 -0.00003 0.00000 3.14147 D94 0.00177 -0.00000 0.00002 -0.00004 -0.00001 0.00176 D95 -0.00178 -0.00000 0.00004 -0.00002 0.00002 -0.00176 D96 -3.14148 -0.00000 0.00002 -0.00002 -0.00000 -3.14148 D97 -0.00000 0.00000 -0.00001 0.00001 0.00000 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0.00002 0.00404 D116 3.14038 0.00000 -0.00004 0.00003 -0.00001 3.14037 D117 -0.00409 -0.00000 0.00001 -0.00004 -0.00003 -0.00412 D118 3.13179 -0.00000 -0.00002 -0.00000 -0.00003 3.13176 D119 -3.14040 -0.00000 0.00003 -0.00002 0.00001 -3.14039 D120 -0.00452 -0.00000 -0.00001 0.00002 0.00001 -0.00451 D121 3.11416 -0.00000 -0.00004 0.00002 -0.00001 3.11415 D122 -0.00100 -0.00000 0.00003 -0.00002 0.00001 -0.00099 D123 -0.02184 -0.00000 -0.00001 -0.00001 -0.00002 -0.02186 D124 -3.13700 -0.00000 0.00006 -0.00005 0.00001 -3.13700 Item Value Threshold Converged? Maximum Force 0.000019 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.003297 0.000006 NO RMS Displacement 0.000582 0.000004 NO Predicted change in Energy=-3.920840D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889990 8.112900 6.732061 2 9 0 -1.804754 10.941579 2.998622 3 9 0 2.390643 9.356113 -0.058808 4 8 0 1.185228 8.323629 4.463034 5 7 0 1.087933 11.287392 4.954941 6 7 0 2.376425 11.056587 5.318806 7 7 0 2.210399 12.976749 4.105914 8 7 0 -0.462292 7.304365 6.527906 9 7 0 3.546349 3.960030 12.096647 10 6 0 2.997009 12.101048 4.785825 11 6 0 1.015383 12.423857 4.230253 12 6 0 0.042723 10.324467 5.218796 13 6 0 0.056026 9.133105 4.224909 14 6 0 -1.256879 8.303163 4.407444 15 6 0 -1.268080 7.080117 3.491568 16 6 0 -1.411443 7.880797 5.838621 17 6 0 -2.156285 7.385533 8.098046 18 6 0 -0.860885 7.018977 7.816748 19 6 0 2.795657 4.482482 11.368406 20 6 0 0.074409 6.371301 8.737763 21 6 0 -0.235232 6.213925 10.098265 22 6 0 0.650102 5.595554 10.963005 23 6 0 1.880258 5.118297 10.482050 24 6 0 2.202597 5.273125 9.125314 25 6 0 1.307497 5.892339 8.268936 26 6 0 0.169285 9.636405 2.795751 27 6 0 1.243823 9.255482 1.990676 28 6 0 1.343169 9.741532 0.695760 29 6 0 0.407545 10.607493 0.150198 30 6 0 -0.664875 11.000039 0.944100 31 6 0 -0.761420 10.512624 2.236948 32 1 0 4.063439 12.236608 4.903286 33 1 0 0.080563 12.802059 3.838394 34 1 0 1.030459 7.881892 5.316856 35 1 0 -2.099463 8.952551 4.149547 36 1 0 -2.713431 7.255245 9.014554 37 1 0 -1.175734 6.588727 10.489898 38 1 0 0.401707 5.481371 12.012707 39 1 0 3.152412 4.904872 8.752363 40 1 0 1.554759 6.006597 7.219145 41 1 0 1.997348 8.584779 2.383431 42 1 0 0.520962 10.966432 -0.866066 43 1 0 -1.422554 11.682005 0.575463 44 1 0 -0.911433 10.853829 5.174476 45 1 0 0.179463 9.945209 6.234330 46 1 0 -0.404831 6.443485 3.698940 47 1 0 -2.176540 6.492477 3.641741 48 1 0 -1.226808 7.383866 2.442391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.808091 0.000000 3 F 8.691753 5.427978 0.000000 4 O 4.669079 4.235347 4.792297 0.000000 5 N 5.390680 3.509189 5.528524 3.005883 0.000000 6 N 6.196589 4.783173 5.640084 3.101670 1.358632 7 N 7.521147 4.635673 5.521449 4.778079 2.198796 8 N 2.566930 5.242841 7.465502 2.831416 4.554330 9 N 9.351555 12.655055 13.349475 9.104281 10.523213 10 C 7.372240 5.253132 5.601145 4.201862 2.082116 11 C 6.332088 3.415734 5.449627 4.110341 1.349811 12 C 3.972632 2.953502 5.856923 2.424840 1.445444 13 C 4.000706 2.869994 4.883687 1.409628 2.497746 14 C 2.847297 3.040754 5.861785 2.442825 3.834517 15 C 3.768027 3.929619 5.583152 2.916982 5.039188 16 C 1.743046 4.193886 7.170223 2.971707 4.316557 17 C 1.712688 6.226810 9.544213 5.025838 5.968966 18 C 2.547642 6.284269 8.835102 4.139576 5.496107 19 C 8.185487 11.529831 12.429704 8.064245 9.505559 20 C 3.980411 7.573404 9.573595 4.828956 6.285294 21 C 4.688835 8.672892 10.951471 6.182588 7.344700 22 C 6.063841 9.901400 11.775044 7.069539 8.287675 23 C 6.766486 10.173084 11.372303 6.854617 8.320724 24 C 6.302890 9.258865 10.052574 5.663697 7.403100 25 C 4.991170 7.934554 9.084177 4.517855 6.335406 26 C 5.212943 2.375177 3.627879 2.352733 2.869107 27 C 6.393327 3.626665 2.350683 2.642789 3.597197 28 C 7.550431 4.080773 1.347265 4.028368 4.538221 29 C 7.772880 3.622071 2.354212 4.941799 4.900077 30 C 6.840117 2.350277 3.611718 4.792593 4.386542 31 C 5.522276 1.361138 4.067372 3.679212 3.377552 32 H 8.288520 6.304010 5.976443 4.877430 3.123670 33 H 6.259849 2.778672 5.692029 4.654761 2.134406 34 H 4.174457 4.772246 5.737699 0.973703 3.425160 35 H 2.828309 2.316833 6.167184 3.359019 4.032324 36 H 2.444692 7.113804 10.620317 6.087473 6.869428 37 H 4.402626 8.686898 11.474000 6.701277 7.605089 38 H 6.756141 10.767362 12.833198 8.104930 9.164761 39 H 7.133280 9.701591 9.901039 5.827182 7.708375 40 H 4.942627 7.311169 8.055220 3.619577 5.764663 41 H 6.558912 4.515412 2.591172 2.247773 3.839767 42 H 8.803907 4.510586 2.596247 5.985396 5.857354 43 H 7.266056 2.562421 4.511379 5.761286 5.063406 44 H 3.722023 2.353734 6.366641 3.362149 2.057580 45 H 3.609243 3.924243 6.696263 2.603570 2.064851 46 H 4.261782 4.762676 5.515320 2.578191 5.222003 47 H 3.561581 4.510692 6.538627 3.915243 5.947478 48 H 4.658211 3.647018 4.819928 3.283910 5.187335 6 7 8 9 10 6 N 0.000000 7 N 2.277212 0.000000 8 N 4.857923 6.721999 0.000000 9 N 9.882762 12.121791 7.633129 0.000000 10 C 1.326685 1.359370 6.165208 10.955641 0.000000 11 C 2.215132 1.322578 5.802752 11.828877 2.083197 12 C 2.447890 3.601656 3.330139 10.004314 3.474408 13 C 3.206345 4.407844 2.986091 10.045263 4.215768 14 C 4.648959 5.827121 2.474940 10.052743 5.715126 15 C 5.695044 6.873682 3.149433 10.342198 6.713854 16 C 4.970292 6.487584 1.307010 8.894662 6.193009 17 C 6.461135 8.140439 2.311177 7.761631 7.730674 18 C 5.746493 7.661470 1.378925 6.862828 7.063801 19 C 8.943840 11.191018 6.481334 1.169116 10.070425 20 C 6.240229 8.345563 2.458073 5.399138 7.549133 21 C 7.288029 9.360832 3.740064 4.834659 8.563155 22 C 8.041148 10.194914 4.881348 3.514019 9.272917 23 C 7.884704 10.125185 5.089370 2.593138 9.080359 24 C 6.925904 9.194578 4.239586 3.515496 8.129132 25 C 6.042792 8.266490 2.856073 4.837112 7.316733 26 C 3.640631 4.128023 4.445929 11.407562 4.246279 27 C 3.950091 4.388204 5.225336 11.639334 4.357037 28 C 4.916253 4.779944 6.573690 12.971507 5.003113 29 C 5.549116 4.950894 7.234807 14.027064 5.515893 30 C 5.328298 4.708678 6.699100 13.844690 5.420376 31 C 4.431683 4.289132 5.366072 12.597898 4.810993 32 H 2.100267 2.148807 6.888299 10.977868 1.081409 33 H 3.241801 2.153668 6.144331 12.585384 3.145585 34 H 3.448235 5.368073 2.007109 8.226559 4.685147 35 H 5.082097 5.896693 3.324671 10.952482 6.024277 36 H 7.349517 9.004136 3.354618 7.716384 8.600761 37 H 7.701935 9.645101 4.088828 5.638241 8.962919 38 H 8.932573 11.043977 5.844043 3.494324 10.138221 39 H 7.087671 9.361201 4.875639 3.497449 8.218426 40 H 5.457914 7.661925 2.496098 5.651982 6.718888 41 H 3.856159 4.722472 4.986578 10.868959 4.374354 42 H 6.457825 5.622824 8.309533 15.042425 6.273917 43 H 6.109229 5.228651 7.451000 14.732840 6.118438 44 H 3.297264 3.923576 3.825205 10.738377 4.120986 45 H 2.626783 4.224345 2.733513 9.029123 3.832020 46 H 5.624950 7.049014 2.957611 9.607333 6.690430 47 H 6.661317 7.842607 3.453658 10.519039 7.715609 48 H 5.894568 6.772152 4.157191 11.300900 6.751601 11 12 13 14 15 11 C 0.000000 12 C 2.516093 0.000000 13 C 3.427746 1.551558 0.000000 14 C 4.709001 2.536321 1.563919 0.000000 15 C 5.857936 3.902220 2.550647 1.528003 0.000000 16 C 5.395900 2.910379 2.515116 1.500184 2.484008 17 C 7.099578 4.665088 4.790565 3.907879 4.701257 18 C 6.752485 4.300247 4.267501 3.664601 4.344735 19 C 10.825342 8.917686 8.953402 8.914911 9.236137 20 C 7.605032 5.292604 5.290912 4.925047 5.461434 21 C 8.634863 6.386160 6.565269 6.147693 6.742811 22 C 9.596307 7.465083 7.633422 7.344597 7.855299 23 C 9.654231 7.627751 7.654954 7.542270 7.913761 24 C 8.746660 6.741067 6.597058 6.588429 6.859293 25 C 7.684857 5.526913 5.331313 5.224865 5.555867 26 C 3.247086 2.522022 1.519418 2.531606 3.014098 27 C 3.886707 3.606401 2.533305 3.605715 3.646168 28 C 4.449151 4.742239 3.805497 4.754550 4.660289 29 C 4.507271 5.089586 4.347489 5.119022 5.139538 30 C 3.955923 4.385216 3.843026 4.429262 4.713729 31 C 3.283764 3.094102 2.554072 3.136598 3.689564 32 H 3.127088 4.463406 5.113833 6.635030 7.550327 33 H 1.081887 2.836442 3.689339 4.727857 5.888951 34 H 4.670159 2.636553 1.925461 2.497281 3.042663 35 H 4.664627 2.759422 2.164350 1.094606 2.151776 36 H 7.969200 5.605737 5.842684 4.944203 5.711662 37 H 8.833622 6.574565 6.873221 6.319978 7.016167 38 H 10.447071 8.351148 8.608394 8.279701 8.829155 39 H 9.030587 7.178320 6.925561 7.061767 7.207524 40 H 7.099692 4.993160 4.581124 4.591861 4.797467 41 H 4.371901 3.858285 2.731378 3.842645 3.762312 42 H 5.323627 6.137294 5.430956 6.169572 6.106807 43 H 4.455487 5.054748 4.690580 5.111564 5.450220 44 H 2.658790 1.092063 2.190558 2.685808 4.147321 45 H 3.295267 1.092632 2.170835 2.845506 4.222188 46 H 6.169615 4.191931 2.779044 2.164801 1.092475 47 H 6.761360 4.700678 3.506758 2.170406 1.092325 48 H 5.798739 4.238781 2.807644 2.169664 1.093041 16 17 18 19 20 16 C 0.000000 17 C 2.430036 0.000000 18 C 2.226844 1.375338 0.000000 19 C 7.734775 6.606412 5.693714 0.000000 20 C 3.590454 2.532568 1.463738 4.230024 0.000000 21 C 4.722976 3.010646 2.498974 3.714490 1.404140 22 C 5.977593 4.391791 3.769370 2.450854 2.425883 23 C 6.326779 5.207448 4.269694 1.424023 2.806002 24 C 5.537471 4.951504 3.761019 2.451183 2.425978 25 C 4.153677 3.775794 2.485089 3.716050 1.403463 26 C 3.852262 6.212007 5.755223 10.341719 6.780665 27 C 4.873077 7.235841 6.585959 10.636330 7.430290 28 C 6.123663 8.520020 7.935907 11.986354 8.811471 29 C 6.565192 8.951119 8.559343 13.002577 9.581366 30 C 5.851784 8.152785 7.944845 12.771843 9.094666 31 C 4.507893 6.787990 6.584044 11.506473 7.753049 32 H 7.058490 8.510252 7.743443 10.175044 8.063337 33 H 5.517772 7.244782 7.082207 11.545049 8.084461 34 H 2.497023 4.258723 3.251348 7.161925 3.859861 35 H 2.115420 4.248461 4.326794 9.800798 5.695639 36 H 3.488988 1.080451 2.218669 6.601430 2.937690 37 H 4.833154 2.705057 2.725798 4.580392 2.163355 38 H 6.867612 5.049131 4.643753 2.672807 3.409451 39 H 6.178575 5.896107 4.631562 2.673830 3.409506 40 H 3.770521 4.055340 2.686518 4.591200 2.151894 41 H 4.904466 7.165729 6.335784 9.909384 6.998194 42 H 7.629427 10.017274 9.637591 14.032039 10.655898 43 H 6.492313 8.694094 8.631077 13.642361 9.852289 44 H 3.087073 4.703827 4.657279 9.628153 5.810504 45 H 2.636165 3.934602 3.485571 7.940062 4.364749 46 H 2.767195 4.827750 4.182764 8.538697 5.062076 47 H 2.709075 4.544954 4.408949 9.405539 5.572333 48 H 3.437354 5.731523 5.399143 10.211365 6.507700 21 22 23 24 25 21 C 0.000000 22 C 1.383465 0.000000 23 C 2.413087 1.404414 0.000000 24 C 2.788323 2.427203 1.403071 0.000000 25 C 2.414513 2.788953 2.413518 1.384923 0.000000 26 C 8.074882 9.124895 9.078542 7.952102 6.728248 27 C 8.784741 9.708258 9.467036 8.226874 7.122593 28 C 10.165750 11.094404 10.836708 9.579282 8.495326 29 C 10.894065 11.920368 11.791833 10.593885 9.431676 30 C 10.338773 11.459323 11.491087 10.390004 9.145058 31 C 8.975299 10.115041 10.200928 9.148078 7.874791 32 H 9.040968 9.616375 9.303722 8.353343 7.692371 33 H 9.093362 10.149787 10.315874 9.441366 8.299356 34 H 5.219767 6.103361 5.919362 4.762764 3.570693 35 H 6.809015 8.077918 8.404777 7.536853 6.159679 36 H 2.898318 4.226629 5.274663 5.301735 4.310606 37 H 1.085540 2.131643 3.391359 3.873760 3.403537 38 H 2.146489 1.084717 2.158899 3.409342 3.873651 39 H 3.873139 3.409624 2.157717 1.084828 2.147674 40 H 3.396526 3.873481 3.397290 2.142698 1.084553 41 H 8.374009 9.184750 8.810098 7.514130 6.508786 42 H 11.973918 12.991918 12.838540 11.621932 10.479185 43 H 11.045061 12.216456 12.334151 11.283412 10.008143 44 H 6.799240 7.974642 8.298205 7.513358 6.254256 45 H 5.387434 6.442156 6.650933 5.854846 4.673097 46 H 6.405686 7.389081 7.279309 6.133021 4.911282 47 H 6.747812 7.899069 8.070676 7.122726 5.823196 48 H 7.807969 8.906274 8.911946 7.802403 6.526559 26 27 28 29 30 26 C 0.000000 27 C 1.395664 0.000000 28 C 2.408115 1.386695 0.000000 29 C 2.828203 2.432007 1.386693 0.000000 30 C 2.446208 2.789611 2.382804 1.390848 0.000000 31 C 1.395074 2.379507 2.720135 2.393743 1.385045 32 H 5.134900 5.031962 5.597191 6.213809 6.289770 33 H 3.334118 4.164786 4.564772 4.304164 3.489970 34 H 3.189970 3.604961 4.991049 5.874630 5.631873 35 H 2.729036 3.991246 4.939924 5.001871 4.065112 36 H 7.256273 8.306363 9.583317 9.977719 9.129748 37 H 8.384349 9.230525 10.592931 11.205652 10.528196 38 H 10.112893 10.742168 12.128834 12.922704 12.413998 39 H 8.171149 8.263832 9.569508 10.679486 10.615635 40 H 5.887398 6.163507 7.519911 8.512012 8.320903 41 H 2.148892 1.082542 2.148083 3.406784 3.872026 42 H 3.911719 3.407470 2.148419 1.083740 2.164264 43 H 3.412932 3.873035 3.380699 2.164414 1.083996 44 H 2.882430 4.163702 5.136081 5.200361 4.240076 45 H 3.452433 4.429129 5.663166 6.124321 5.460047 46 H 3.367506 3.680156 4.790794 5.531048 5.330943 47 H 4.012839 4.696711 5.623479 5.983454 5.466307 48 H 2.673550 3.132253 3.900524 4.279840 3.954409 31 32 33 34 35 31 C 0.000000 32 H 5.775876 0.000000 33 H 2.918060 4.161374 0.000000 34 H 4.429155 5.322928 5.224576 0.000000 35 H 2.807529 7.023853 4.434866 3.507895 0.000000 36 H 7.768965 9.361756 8.084936 5.299280 5.189037 37 H 9.147667 9.516182 9.188377 5.770609 6.829421 38 H 11.055851 10.468303 10.977932 7.140886 8.951772 39 H 9.445401 8.330649 9.795351 5.016776 8.071667 40 H 7.105720 7.104204 7.731819 2.722191 5.608424 41 H 3.368804 4.894308 4.855557 3.167634 4.476413 42 H 3.388088 6.888244 5.069065 6.928383 6.006556 43 H 2.136605 7.009547 3.763057 6.552780 4.547768 44 H 2.961080 5.170587 2.562181 3.552974 2.465107 45 H 4.145634 4.701857 3.729864 2.413137 3.244255 46 H 4.338487 7.414591 6.378598 2.597445 3.061084 47 H 4.487493 8.574607 6.704029 3.875735 2.513120 48 H 3.169845 7.588927 5.745855 3.688608 2.477232 36 37 38 39 40 36 H 0.000000 37 H 2.232800 0.000000 38 H 4.673289 2.456320 0.000000 39 H 6.324643 4.958552 4.304482 0.000000 40 H 4.795838 4.300267 4.958188 2.473267 0.000000 41 H 8.242020 8.931263 10.242078 7.445749 5.497912 42 H 11.039061 12.288246 13.998675 11.669670 9.541453 43 H 9.616695 11.148919 13.137211 11.563802 9.231096 44 H 5.562662 6.820165 8.794830 8.044016 5.810200 45 H 4.830568 5.586804 7.305127 6.370550 4.286486 46 H 5.851866 6.836116 8.408025 6.368547 4.052494 47 H 5.453181 6.921569 8.817186 7.552263 5.191964 48 H 6.739430 8.086854 9.892547 8.070856 5.696609 41 42 43 44 45 41 H 0.000000 42 H 4.290829 0.000000 43 H 4.955530 2.523352 0.000000 44 H 4.625961 6.209072 4.700854 0.000000 45 H 4.470447 7.181583 6.132348 1.771704 0.000000 46 H 3.476517 6.492567 6.183361 4.678138 4.362530 47 H 4.835537 6.900226 6.074681 4.792824 4.918701 48 H 3.441053 5.180286 4.690174 4.427684 4.787157 46 47 48 46 H 0.000000 47 H 1.773309 0.000000 48 H 1.771688 1.770595 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): 0.2420008 0.0696826 0.0645667 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 3124.6368138227 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-12668.chk" B after Tr= -0.000973 -0.000014 0.000200 Rot= 1.000000 0.000006 -0.000013 0.000023 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1659. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 3525 3312. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2496 545. Error on total polarization charges = 0.00862 SCF Done: E(RM06L) = -1795.28593493 A.U. after 6 cycles NFock= 6 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 0.000006373 0.000003246 0.000001472 2 9 0.000002582 0.000004896 -0.000003009 3 9 -0.000000373 0.000000609 -0.000002238 4 8 -0.000003850 0.000002188 -0.000006330 5 7 -0.000018820 0.000002616 0.000006426 6 7 0.000012939 0.000006607 0.000019912 7 7 -0.000004126 0.000003530 0.000002814 8 7 -0.000002423 0.000002320 0.000000171 9 7 0.000000016 0.000005956 -0.000002943 10 6 -0.000005293 -0.000001866 -0.000017161 11 6 0.000003461 -0.000017176 -0.000007010 12 6 0.000013055 -0.000012183 -0.000016309 13 6 -0.000000074 0.000016930 0.000007460 14 6 0.000001771 -0.000001461 -0.000000158 15 6 -0.000001558 0.000001775 0.000005800 16 6 -0.000010307 -0.000009051 -0.000000390 17 6 -0.000000432 -0.000001986 -0.000001400 18 6 0.000006215 -0.000003525 0.000004139 19 6 0.000009128 -0.000013042 -0.000000109 20 6 0.000004086 0.000002058 -0.000002418 21 6 0.000003709 -0.000004063 -0.000004857 22 6 0.000005008 0.000001101 -0.000006464 23 6 0.000003053 0.000002581 0.000001311 24 6 -0.000002529 0.000001250 0.000002422 25 6 -0.000003254 0.000003042 0.000001857 26 6 0.000000924 -0.000010957 0.000002369 27 6 0.000001652 -0.000000017 0.000004357 28 6 -0.000010339 0.000005816 0.000001769 29 6 0.000005786 -0.000003020 -0.000002975 30 6 -0.000004557 -0.000002144 0.000008420 31 6 -0.000011283 0.000003933 -0.000003916 32 1 0.000000239 -0.000001444 -0.000000056 33 1 0.000000490 0.000013784 0.000007773 34 1 -0.000000519 0.000001882 -0.000003267 35 1 0.000000913 0.000000856 0.000001918 36 1 0.000001037 -0.000000801 0.000000936 37 1 0.000001171 -0.000001305 0.000001692 38 1 0.000004156 -0.000001304 0.000000551 39 1 0.000002221 -0.000000014 -0.000001449 40 1 0.000002120 -0.000000501 -0.000000576 41 1 -0.000002370 0.000000375 0.000000596 42 1 -0.000004162 0.000000439 0.000000911 43 1 -0.000002958 0.000000480 -0.000000101 44 1 -0.000004521 0.000002848 -0.000001788 45 1 0.000004033 -0.000001951 -0.000000378 46 1 -0.000000612 -0.000000173 -0.000000407 47 1 -0.000002044 -0.000001667 0.000000902 48 1 0.000000267 -0.000001470 -0.000000269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019912 RMS 0.000005677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017938 RMS 0.000003626 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 10 11 12 13 14 15 16 17 18 20 19 21 22 23 24 25 26 27 28 29 30 DE= -5.12D-08 DEPred=-3.92D-08 R= 1.31D+00 Trust test= 1.31D+00 RLast= 3.23D-03 DXMaxT set to 1.08D-01 ITU= 0 0 0 0 1 1 1 -1 0 -1 -1 1 1 1 -1 1 1 -1 1 1 ITU= 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00196 0.00253 0.00361 0.00427 0.00741 Eigenvalues --- 0.00883 0.01102 0.01222 0.01444 0.01611 Eigenvalues --- 0.01742 0.01818 0.01893 0.02025 0.02047 Eigenvalues --- 0.02087 0.02122 0.02131 0.02154 0.02174 Eigenvalues --- 0.02177 0.02201 0.02209 0.02216 0.02230 Eigenvalues --- 0.02231 0.02245 0.02256 0.02261 0.02299 Eigenvalues --- 0.02391 0.02465 0.02802 0.03299 0.03732 Eigenvalues --- 0.04490 0.04788 0.04994 0.05167 0.05494 Eigenvalues --- 0.05577 0.05633 0.06005 0.06626 0.06990 Eigenvalues --- 0.07417 0.07955 0.08198 0.09607 0.12495 Eigenvalues --- 0.15447 0.15714 0.15902 0.15985 0.15996 Eigenvalues --- 0.15998 0.16001 0.16002 0.16005 0.16007 Eigenvalues --- 0.16020 0.16032 0.16115 0.16320 0.16822 Eigenvalues --- 0.18991 0.19114 0.20751 0.22026 0.22360 Eigenvalues --- 0.22732 0.22891 0.23451 0.23627 0.23778 Eigenvalues --- 0.24116 0.24383 0.24635 0.24965 0.24993 Eigenvalues --- 0.25019 0.25158 0.25393 0.25910 0.25988 Eigenvalues --- 0.29299 0.29485 0.29758 0.30150 0.31593 Eigenvalues --- 0.32642 0.33563 0.34361 0.34488 0.34529 Eigenvalues --- 0.34571 0.34748 0.35170 0.35285 0.35393 Eigenvalues --- 0.35442 0.35456 0.35511 0.35523 0.35598 Eigenvalues --- 0.35822 0.35937 0.36011 0.36545 0.37810 Eigenvalues --- 0.38037 0.39529 0.41444 0.41909 0.42276 Eigenvalues --- 0.43140 0.43876 0.45159 0.45378 0.46233 Eigenvalues --- 0.46487 0.46702 0.46910 0.47160 0.47699 Eigenvalues --- 0.47994 0.49049 0.49121 0.50744 0.51415 Eigenvalues --- 0.52690 0.53154 0.53855 0.55243 0.58698 Eigenvalues --- 0.63024 0.65626 1.22359 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-4.06826519D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.02827 -1.41355 0.38528 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00070827 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29388 -0.00000 -0.00000 -0.00002 -0.00002 3.29386 R2 3.23651 0.00000 -0.00001 0.00000 -0.00001 3.23650 R3 2.57218 -0.00000 -0.00001 -0.00000 -0.00001 2.57217 R4 2.54596 0.00000 0.00002 0.00000 0.00002 2.54598 R5 2.66381 -0.00001 0.00001 -0.00000 0.00000 2.66381 R6 1.84003 -0.00000 0.00000 -0.00001 -0.00000 1.84003 R7 2.56744 0.00001 0.00002 0.00002 0.00004 2.56748 R8 2.55077 0.00000 0.00000 0.00000 0.00000 2.55077 R9 2.73149 -0.00000 -0.00004 0.00001 -0.00002 2.73147 R10 2.50707 0.00000 0.00001 0.00000 0.00001 2.50708 R11 2.56884 -0.00000 -0.00001 -0.00001 -0.00001 2.56882 R12 2.49931 -0.00000 -0.00001 0.00000 -0.00000 2.49931 R13 2.46989 -0.00000 -0.00002 0.00001 -0.00001 2.46988 R14 2.60579 -0.00000 0.00001 0.00000 0.00001 2.60580 R15 2.20931 -0.00001 -0.00000 -0.00000 -0.00000 2.20930 R16 2.04357 0.00000 -0.00000 0.00001 0.00000 2.04357 R17 2.04447 0.00000 -0.00000 0.00000 0.00000 2.04447 R18 2.93202 -0.00001 -0.00002 0.00001 -0.00001 2.93201 R19 2.06370 0.00001 0.00001 0.00001 0.00002 2.06372 R20 2.06477 0.00000 -0.00000 0.00000 0.00000 2.06478 R21 2.95538 0.00001 0.00002 -0.00003 -0.00000 2.95537 R22 2.87128 -0.00001 -0.00005 0.00003 -0.00001 2.87127 R23 2.88751 -0.00000 -0.00002 0.00002 -0.00000 2.88750 R24 2.83494 0.00000 0.00000 0.00001 0.00001 2.83495 R25 2.06851 -0.00000 0.00000 -0.00000 0.00000 2.06851 R26 2.06448 0.00000 -0.00000 0.00000 0.00000 2.06448 R27 2.06419 0.00000 0.00000 0.00000 0.00001 2.06420 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59901 0.00000 0.00001 -0.00000 0.00001 2.59902 R30 2.04176 0.00000 -0.00000 -0.00000 -0.00000 2.04176 R31 2.76606 -0.00000 -0.00001 0.00001 0.00000 2.76606 R32 2.69101 0.00000 -0.00000 0.00001 0.00001 2.69102 R33 2.65344 -0.00000 0.00000 -0.00000 0.00000 2.65344 R34 2.65216 -0.00000 -0.00000 -0.00001 -0.00001 2.65215 R35 2.61437 0.00000 0.00000 -0.00000 -0.00000 2.61437 R36 2.05137 0.00000 -0.00000 0.00000 -0.00000 2.05137 R37 2.65396 -0.00000 -0.00000 -0.00001 -0.00001 2.65395 R38 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R39 2.65142 -0.00000 -0.00000 -0.00001 -0.00001 2.65141 R40 2.61713 0.00000 0.00000 0.00000 0.00000 2.61713 R41 2.05003 0.00000 -0.00000 0.00000 0.00000 2.05003 R42 2.04951 -0.00000 -0.00000 -0.00000 -0.00001 2.04950 R43 2.63742 -0.00000 -0.00000 -0.00000 -0.00000 2.63742 R44 2.63631 0.00001 0.00000 0.00001 0.00002 2.63633 R45 2.62047 -0.00000 -0.00000 0.00000 -0.00000 2.62047 R46 2.04571 -0.00000 0.00000 -0.00001 -0.00001 2.04570 R47 2.62047 -0.00001 -0.00001 -0.00001 -0.00002 2.62045 R48 2.62832 0.00000 0.00001 0.00000 0.00001 2.62834 R49 2.04797 -0.00000 -0.00000 -0.00000 -0.00000 2.04797 R50 2.61736 -0.00000 -0.00001 -0.00000 -0.00001 2.61734 R51 2.04845 0.00000 -0.00000 0.00000 0.00000 2.04846 A1 1.55967 0.00000 -0.00000 0.00000 -0.00000 1.55967 A2 1.85596 -0.00000 0.00001 -0.00004 -0.00003 1.85594 A3 1.91536 -0.00000 0.00001 -0.00003 -0.00002 1.91535 A4 2.12201 0.00000 -0.00006 0.00004 -0.00002 2.12198 A5 2.23957 0.00000 0.00002 -0.00002 -0.00000 2.23957 A6 1.77449 -0.00000 -0.00002 0.00002 -0.00001 1.77448 A7 1.77882 0.00000 -0.00001 0.00000 -0.00000 1.77881 A8 1.95442 0.00000 0.00001 0.00001 0.00002 1.95444 A9 2.02352 0.00000 0.00002 -0.00001 0.00001 2.02353 A10 2.11337 -0.00000 -0.00003 -0.00000 -0.00003 2.11334 A11 2.14625 0.00000 0.00000 0.00001 0.00001 2.14627 A12 1.93251 0.00000 0.00000 0.00001 0.00002 1.93253 A13 2.13557 0.00001 0.00004 0.00002 0.00006 2.13563 A14 2.21497 -0.00001 -0.00005 -0.00003 -0.00009 2.21488 A15 1.96968 0.00001 0.00001 0.00007 0.00008 1.96977 A16 1.87702 -0.00000 0.00004 -0.00005 -0.00002 1.87701 A17 1.88641 -0.00001 -0.00002 0.00001 -0.00001 1.88640 A18 1.93232 -0.00000 0.00002 -0.00004 -0.00001 1.93230 A19 1.90475 -0.00001 -0.00004 -0.00001 -0.00005 1.90469 A20 1.89159 0.00000 -0.00001 0.00001 0.00001 1.89160 A21 1.91728 -0.00000 -0.00001 0.00002 0.00001 1.91729 A22 1.92627 0.00000 0.00000 -0.00005 -0.00004 1.92622 A23 1.86439 -0.00001 -0.00003 0.00002 -0.00001 1.86439 A24 1.90236 -0.00000 -0.00002 0.00001 -0.00001 1.90234 A25 1.92710 0.00001 0.00002 0.00005 0.00008 1.92718 A26 1.92639 -0.00000 0.00003 -0.00005 -0.00002 1.92637 A27 1.94010 0.00000 0.00001 0.00000 0.00001 1.94011 A28 1.92543 0.00001 -0.00003 0.00007 0.00005 1.92548 A29 1.87956 -0.00000 0.00001 -0.00003 -0.00002 1.87954 A30 1.92380 -0.00001 -0.00000 -0.00006 -0.00006 1.92373 A31 1.90498 0.00000 0.00000 0.00001 0.00001 1.90499 A32 1.88861 0.00000 -0.00000 0.00001 0.00001 1.88862 A33 1.92503 -0.00000 0.00003 -0.00002 0.00000 1.92503 A34 1.93296 0.00000 -0.00001 0.00001 0.00000 1.93296 A35 1.93118 0.00000 0.00000 0.00002 0.00002 1.93120 A36 1.89397 -0.00000 -0.00001 -0.00000 -0.00001 1.89396 A37 1.89052 -0.00000 -0.00001 -0.00001 -0.00002 1.89050 A38 1.88900 -0.00000 0.00000 0.00000 0.00000 1.88901 A39 1.98713 -0.00000 0.00000 -0.00001 -0.00000 1.98713 A40 2.13993 0.00000 0.00001 0.00000 0.00001 2.13994 A41 2.15612 -0.00000 -0.00001 0.00000 -0.00001 2.15611 A42 1.93217 0.00000 0.00001 0.00001 0.00002 1.93219 A43 2.10233 -0.00000 -0.00003 -0.00001 -0.00004 2.10229 A44 2.24855 0.00000 0.00002 0.00000 0.00002 2.24858 A45 1.99135 -0.00000 -0.00002 -0.00001 -0.00004 1.99132 A46 2.08862 0.00000 -0.00001 0.00002 0.00001 2.08863 A47 2.20319 0.00000 0.00003 -0.00000 0.00003 2.20321 A48 2.11572 0.00000 0.00001 -0.00000 0.00001 2.11573 A49 2.09696 0.00000 0.00001 0.00001 0.00002 2.09699 A50 2.07050 -0.00000 -0.00002 -0.00001 -0.00004 2.07047 A51 2.11134 0.00000 0.00001 0.00001 0.00002 2.11136 A52 2.09661 0.00000 0.00003 -0.00000 0.00003 2.09664 A53 2.07517 -0.00000 -0.00004 -0.00000 -0.00005 2.07513 A54 2.09252 0.00000 0.00001 0.00001 0.00002 2.09254 A55 2.10062 -0.00000 -0.00001 0.00000 -0.00001 2.10062 A56 2.09003 -0.00000 -0.00000 -0.00001 -0.00001 2.09002 A57 2.09629 0.00000 0.00000 0.00001 0.00001 2.09629 A58 2.09840 0.00000 0.00002 0.00001 0.00002 2.09842 A59 2.08850 -0.00001 -0.00002 -0.00001 -0.00003 2.08846 A60 2.09300 0.00000 0.00001 0.00001 0.00002 2.09302 A61 2.08992 -0.00000 0.00001 -0.00001 0.00000 2.08992 A62 2.10026 -0.00000 -0.00001 -0.00000 -0.00002 2.10024 A63 2.11050 0.00000 0.00001 0.00000 0.00002 2.11052 A64 2.08025 0.00000 0.00001 0.00001 0.00002 2.08027 A65 2.09242 -0.00000 -0.00003 -0.00001 -0.00004 2.09238 A66 2.10546 -0.00002 -0.00001 0.00000 -0.00001 2.10545 A67 2.13540 0.00002 0.00001 0.00000 0.00001 2.13541 A68 2.04205 0.00000 0.00001 -0.00001 0.00000 2.04205 A69 2.09226 0.00000 -0.00001 -0.00000 -0.00001 2.09226 A70 2.08947 -0.00000 -0.00001 0.00001 -0.00001 2.08946 A71 2.10144 0.00000 0.00002 -0.00001 0.00002 2.10146 A72 2.06967 -0.00000 -0.00001 -0.00000 -0.00001 2.06966 A73 2.07474 -0.00000 -0.00000 -0.00000 -0.00001 2.07473 A74 2.13878 0.00000 0.00001 0.00001 0.00001 2.13880 A75 2.06227 -0.00000 -0.00000 -0.00001 -0.00001 2.06226 A76 2.10035 0.00000 0.00000 0.00001 0.00001 2.10036 A77 2.12055 -0.00000 -0.00000 -0.00000 -0.00001 2.12055 A78 2.07971 0.00000 -0.00000 0.00000 0.00000 2.07972 A79 2.12045 -0.00000 -0.00001 -0.00001 -0.00002 2.12043 A80 2.08301 -0.00000 0.00001 0.00000 0.00001 2.08302 A81 2.07735 0.00001 -0.00001 0.00001 -0.00001 2.07734 A82 2.05428 -0.00000 0.00002 -0.00001 0.00001 2.05429 A83 2.15127 -0.00000 -0.00000 -0.00000 -0.00000 2.15126 A84 3.14083 -0.00001 0.00007 -0.00018 -0.00011 3.14072 A85 3.14228 -0.00001 -0.00001 -0.00008 -0.00010 3.14218 D1 0.00012 -0.00000 -0.00008 0.00004 -0.00004 0.00008 D2 3.13733 -0.00000 0.00002 -0.00015 -0.00014 3.13720 D3 0.00451 0.00000 0.00006 -0.00002 0.00004 0.00455 D4 -3.12085 0.00000 -0.00006 -0.00002 -0.00008 -3.12093 D5 1.21990 -0.00000 -0.00002 0.00003 0.00001 1.21991 D6 -0.87820 -0.00000 0.00001 0.00004 0.00005 -0.87814 D7 -2.97283 0.00000 -0.00001 0.00011 0.00010 -2.97272 D8 0.01041 -0.00001 -0.00002 -0.00002 -0.00004 0.01037 D9 3.04151 -0.00001 -0.00033 -0.00009 -0.00042 3.04109 D10 -0.01283 0.00000 -0.00000 -0.00003 -0.00003 -0.01286 D11 -3.13771 0.00001 0.00027 0.00006 0.00033 -3.13738 D12 -3.03441 0.00000 0.00034 0.00004 0.00039 -3.03402 D13 0.12390 0.00001 0.00061 0.00013 0.00075 0.12465 D14 -1.35195 0.00000 0.00012 0.00007 0.00019 -1.35176 D15 2.79496 -0.00000 0.00006 0.00010 0.00017 2.79512 D16 0.75613 0.00000 0.00006 0.00011 0.00017 0.75630 D17 1.65696 0.00000 -0.00025 -0.00002 -0.00027 1.65669 D18 -0.47931 -0.00000 -0.00031 0.00001 -0.00030 -0.47961 D19 -2.51813 -0.00000 -0.00031 0.00002 -0.00029 -2.51843 D20 -0.00514 0.00001 0.00003 0.00006 0.00010 -0.00505 D21 3.12660 0.00000 -0.00003 0.00002 -0.00001 3.12660 D22 -0.00214 -0.00001 -0.00003 -0.00008 -0.00012 -0.00225 D23 -3.13368 0.00000 0.00003 -0.00004 -0.00001 -3.13369 D24 0.00884 0.00000 0.00002 0.00006 0.00008 0.00893 D25 3.13278 -0.00000 -0.00026 -0.00003 -0.00029 3.13248 D26 -0.00473 0.00000 0.00008 -0.00005 0.00003 -0.00471 D27 3.14128 0.00000 -0.00002 0.00015 0.00012 3.14140 D28 0.00840 0.00000 -0.00003 0.00004 0.00001 0.00841 D29 -3.14078 0.00000 0.00006 -0.00001 0.00006 -3.14073 D30 1.22011 -0.00000 0.00010 -0.00001 0.00010 1.22020 D31 -2.95054 -0.00000 0.00009 -0.00005 0.00004 -2.95049 D32 -0.83171 0.00000 0.00013 -0.00007 0.00006 -0.83165 D33 -2.95810 -0.00000 0.00017 -0.00005 0.00012 -2.95798 D34 -0.84556 -0.00000 0.00016 -0.00009 0.00007 -0.84549 D35 1.27327 0.00000 0.00020 -0.00011 0.00009 1.27335 D36 -0.87749 -0.00000 0.00015 -0.00006 0.00010 -0.87740 D37 1.23505 -0.00000 0.00014 -0.00010 0.00004 1.23509 D38 -2.92931 0.00000 0.00018 -0.00012 0.00006 -2.92925 D39 -0.99214 0.00001 0.00004 0.00003 0.00007 -0.99207 D40 1.14746 -0.00000 0.00002 0.00001 0.00003 1.14750 D41 -3.07804 0.00000 0.00001 0.00004 0.00006 -3.07798 D42 -3.09918 0.00001 0.00006 0.00004 0.00010 -3.09909 D43 -0.95958 -0.00000 0.00005 0.00001 0.00006 -0.95952 D44 1.09810 0.00000 0.00004 0.00005 0.00008 1.09819 D45 1.06474 -0.00000 0.00002 -0.00000 0.00002 1.06476 D46 -3.07884 -0.00001 0.00001 -0.00003 -0.00001 -3.07885 D47 -1.02116 -0.00001 0.00000 0.00001 0.00001 -1.02115 D48 0.01708 -0.00000 -0.00010 0.00009 -0.00002 0.01706 D49 -3.09866 -0.00000 -0.00012 0.00012 0.00000 -3.09866 D50 2.10120 -0.00000 -0.00012 0.00015 0.00003 2.10123 D51 -1.01454 -0.00000 -0.00013 0.00018 0.00005 -1.01449 D52 -2.07747 0.00000 -0.00011 0.00016 0.00005 -2.07742 D53 1.08998 0.00000 -0.00012 0.00019 0.00007 1.09004 D54 1.02084 0.00000 0.00016 -0.00002 0.00014 1.02097 D55 3.11778 0.00000 0.00016 -0.00004 0.00013 3.11790 D56 -1.07065 0.00000 0.00016 -0.00001 0.00014 -1.07051 D57 -1.11972 -0.00000 0.00019 -0.00008 0.00011 -1.11961 D58 0.97723 -0.00000 0.00019 -0.00009 0.00010 0.97733 D59 3.07198 -0.00000 0.00018 -0.00006 0.00012 3.07210 D60 3.09151 0.00000 0.00019 -0.00006 0.00013 3.09164 D61 -1.09473 0.00000 0.00019 -0.00007 0.00012 -1.09462 D62 1.00002 0.00000 0.00018 -0.00005 0.00014 1.00015 D63 2.27949 0.00000 -0.00010 0.00029 0.00019 2.27968 D64 -0.86690 0.00000 0.00001 0.00007 0.00008 -0.86682 D65 -1.85456 0.00000 -0.00010 0.00030 0.00020 -1.85436 D66 1.28223 0.00000 0.00001 0.00008 0.00009 1.28233 D67 0.22739 -0.00000 -0.00010 0.00028 0.00018 0.22757 D68 -2.91901 0.00000 0.00001 0.00007 0.00008 -2.91893 D69 -0.00820 -0.00000 -0.00003 -0.00000 -0.00004 -0.00824 D70 3.14157 -0.00000 -0.00013 0.00004 -0.00009 3.14148 D71 3.11542 0.00000 0.00010 -0.00000 0.00010 3.11552 D72 -0.01799 0.00000 0.00000 0.00004 0.00005 -0.01795 D73 3.00354 0.00000 0.00084 0.00016 0.00100 3.00454 D74 -0.13865 0.00000 0.00088 0.00011 0.00099 -0.13766 D75 -0.14664 0.00000 0.00094 0.00011 0.00105 -0.14559 D76 2.99436 0.00000 0.00098 0.00006 0.00104 2.99540 D77 3.13646 0.00000 0.00007 -0.00002 0.00004 3.13650 D78 -0.01672 0.00000 0.00011 -0.00001 0.00010 -0.01662 D79 -0.00455 0.00000 0.00003 0.00002 0.00005 -0.00449 D80 3.12546 0.00000 0.00008 0.00003 0.00011 3.12557 D81 -3.13790 0.00000 -0.00006 0.00003 -0.00002 -3.13792 D82 -0.00244 0.00000 -0.00002 0.00001 -0.00001 -0.00246 D83 0.00312 -0.00000 -0.00002 -0.00001 -0.00003 0.00308 D84 3.13857 -0.00000 0.00001 -0.00004 -0.00002 3.13855 D85 0.00284 -0.00000 -0.00002 -0.00002 -0.00004 0.00280 D86 3.13905 -0.00000 0.00001 -0.00000 0.00001 3.13905 D87 -3.12731 -0.00000 -0.00006 -0.00003 -0.00009 -3.12740 D88 0.00890 -0.00000 -0.00004 -0.00001 -0.00005 0.00885 D89 3.14030 0.00000 0.00000 0.00002 0.00003 3.14033 D90 0.00035 0.00000 -0.00000 0.00001 0.00001 0.00036 D91 0.00407 0.00000 -0.00002 0.00000 -0.00002 0.00405 D92 -3.13588 -0.00000 -0.00003 -0.00001 -0.00004 -3.13592 D93 3.14147 -0.00000 0.00001 -0.00001 -0.00001 3.14147 D94 0.00176 -0.00000 -0.00001 -0.00000 -0.00001 0.00175 D95 -0.00176 -0.00000 0.00001 0.00000 0.00001 -0.00175 D96 -3.14148 -0.00000 -0.00001 0.00001 0.00000 -3.14147 D97 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 D98 -3.13542 -0.00000 -0.00003 0.00002 -0.00001 -3.13543 D99 3.13970 0.00000 0.00002 -0.00001 0.00001 3.13971 D100 0.00429 -0.00000 -0.00002 0.00001 -0.00000 0.00428 D101 -3.12324 -0.00000 -0.00004 0.00003 -0.00001 -3.12325 D102 0.01395 -0.00000 -0.00003 0.00002 -0.00001 0.01395 D103 -0.00616 -0.00000 -0.00003 -0.00000 -0.00003 -0.00619 D104 3.13103 -0.00000 -0.00002 -0.00001 -0.00003 3.13101 D105 0.00798 0.00000 0.00003 0.00007 0.00011 0.00808 D106 3.12278 0.00000 0.00004 0.00000 0.00004 3.12282 D107 -3.10865 0.00000 0.00002 0.00010 0.00012 -3.10852 D108 0.00615 0.00000 0.00003 0.00003 0.00006 0.00621 D109 -3.14081 0.00000 0.00000 -0.00001 -0.00000 -3.14082 D110 0.00125 -0.00000 -0.00000 -0.00002 -0.00002 0.00123 D111 0.00521 -0.00000 -0.00001 0.00000 -0.00001 0.00520 D112 -3.13591 -0.00000 -0.00001 -0.00001 -0.00002 -3.13593 D113 -3.13708 0.00000 0.00003 -0.00000 0.00002 -3.13706 D114 -0.00074 0.00000 -0.00000 0.00001 0.00001 -0.00073 D115 0.00404 0.00000 0.00003 0.00001 0.00004 0.00407 D116 3.14037 0.00000 0.00000 0.00002 0.00003 3.14040 D117 -0.00412 -0.00000 -0.00003 0.00002 -0.00001 -0.00412 D118 3.13176 -0.00000 -0.00002 -0.00001 -0.00003 3.13173 D119 -3.14039 -0.00000 -0.00000 0.00001 0.00001 -3.14039 D120 -0.00451 -0.00000 0.00001 -0.00003 -0.00002 -0.00453 D121 3.11415 -0.00000 0.00001 -0.00011 -0.00011 3.11404 D122 -0.00099 -0.00000 -0.00000 -0.00004 -0.00004 -0.00103 D123 -0.02186 -0.00000 -0.00001 -0.00008 -0.00008 -0.02194 D124 -3.13700 -0.00000 -0.00001 -0.00001 -0.00002 -3.13701 Item Value Threshold Converged? Maximum Force 0.000018 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.004288 0.000006 NO RMS Displacement 0.000708 0.000004 NO Predicted change in Energy=-1.990010D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890071 8.112961 6.732125 2 9 0 -1.804502 10.941990 2.998772 3 9 0 2.390350 9.355714 -0.058981 4 8 0 1.185156 8.323527 4.462947 5 7 0 1.088133 11.287406 4.955014 6 7 0 2.376699 11.056424 5.318580 7 7 0 2.210685 12.976488 4.105522 8 7 0 -0.462354 7.304522 6.527996 9 7 0 3.546401 3.960327 12.096837 10 6 0 2.997324 12.100692 4.785263 11 6 0 1.015614 12.423796 4.230205 12 6 0 0.042938 10.324477 5.218853 13 6 0 0.056047 9.133164 4.224914 14 6 0 -1.256921 8.303347 4.407540 15 6 0 -1.268291 7.080260 3.491725 16 6 0 -1.411495 7.880976 5.838722 17 6 0 -2.156412 7.385449 8.098052 18 6 0 -0.860971 7.018980 7.816801 19 6 0 2.795728 4.482642 11.368480 20 6 0 0.074346 6.371321 8.737806 21 6 0 -0.235830 6.212725 10.098046 22 6 0 0.649553 5.594422 10.962785 23 6 0 1.880298 5.118409 10.482116 24 6 0 2.203154 5.274426 9.125645 25 6 0 1.308012 5.893580 8.269265 26 6 0 0.169250 9.636408 2.795740 27 6 0 1.243676 9.255310 1.990599 28 6 0 1.342975 9.741299 0.695657 29 6 0 0.407420 10.607335 0.150120 30 6 0 -0.664881 11.000073 0.944101 31 6 0 -0.761373 10.512758 2.236983 32 1 0 4.063811 12.236061 4.902436 33 1 0 0.080757 12.802335 3.838756 34 1 0 1.030340 7.881772 5.316749 35 1 0 -2.099446 8.952820 4.149660 36 1 0 -2.713604 7.255136 9.014529 37 1 0 -1.176825 6.586459 10.489513 38 1 0 0.400717 5.479297 12.012281 39 1 0 3.153417 4.907141 8.752880 40 1 0 1.555739 6.008737 7.219685 41 1 0 1.997136 8.584526 2.383329 42 1 0 0.520786 10.966202 -0.866173 43 1 0 -1.422485 11.682134 0.575484 44 1 0 -0.911211 10.853881 5.174678 45 1 0 0.179775 9.945110 6.234336 46 1 0 -0.405168 6.443481 3.699177 47 1 0 -2.176862 6.492782 3.641881 48 1 0 -1.226896 7.383927 2.442528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.808304 0.000000 3 F 8.691743 5.427975 0.000000 4 O 4.669152 4.235352 4.792258 0.000000 5 N 5.390856 3.509064 5.528775 3.006014 0.000000 6 N 6.196850 4.782995 5.640103 3.101710 1.358652 7 N 7.521346 4.635278 5.521355 4.778023 2.198808 8 N 2.566915 5.242895 7.465492 2.831446 4.554300 9 N 9.351614 12.655061 13.349553 9.104355 10.523060 10 C 7.372496 5.252778 5.600895 4.201764 2.082129 11 C 6.332241 3.415439 5.449784 4.110367 1.349811 12 C 3.972825 2.953492 5.856994 2.424841 1.445432 13 C 4.000816 2.870004 4.883673 1.409630 2.497801 14 C 2.847300 3.040873 5.861730 2.442789 3.834530 15 C 3.767868 3.929820 5.583087 2.916913 5.039248 16 C 1.743036 4.193993 7.170201 2.971734 4.316578 17 C 1.712684 6.226996 9.544222 5.025938 5.969173 18 C 2.547659 6.284398 8.835121 4.139664 5.496207 19 C 8.185556 11.529844 12.429724 8.064288 9.505432 20 C 3.980432 7.573480 9.573607 4.829020 6.285314 21 C 4.688851 8.673314 10.951730 6.182963 7.345478 22 C 6.063865 9.901736 11.775272 7.069851 8.288289 23 C 6.766550 10.173116 11.372319 6.854663 8.320631 24 C 6.302949 9.258572 10.052328 5.663399 7.402254 25 C 4.991228 7.934247 9.083915 4.517499 6.334506 26 C 5.213009 2.375177 3.627879 2.352721 2.869252 27 C 6.393347 3.626664 2.350685 2.642754 3.597411 28 C 7.550438 4.080761 1.347275 4.028332 4.538449 29 C 7.772910 3.622073 2.354207 4.941773 4.900294 30 C 6.840183 2.350273 3.611721 4.792578 4.386689 31 C 5.522380 1.361133 4.067377 3.679214 3.377639 32 H 8.288800 6.303622 5.975996 4.877267 3.123679 33 H 6.260002 2.778607 5.692607 4.655001 2.134444 34 H 4.174490 4.772241 5.737648 0.973701 3.425279 35 H 2.828352 2.316967 6.167111 3.358983 4.032313 36 H 2.444662 7.113978 10.620328 6.087585 6.869648 37 H 4.402657 8.687682 11.474503 6.701929 7.606550 38 H 6.756147 10.767884 12.833573 8.105395 9.165788 39 H 7.133336 9.701037 9.900553 5.826600 7.706942 40 H 4.942742 7.310561 8.054676 3.618728 5.762962 41 H 6.558902 4.515403 2.591182 2.247720 3.839976 42 H 8.803923 4.510582 2.596248 5.985368 5.857583 43 H 7.266156 2.562435 4.511373 5.761284 5.063526 44 H 3.722119 2.353784 6.366789 3.362142 2.057564 45 H 3.609504 3.924283 6.696257 2.603486 2.064833 46 H 4.261535 4.762908 5.515413 2.578188 5.222135 47 H 3.561356 4.510842 6.538516 3.915220 5.947516 48 H 4.658142 3.647307 4.819747 3.283738 5.187398 6 7 8 9 10 6 N 0.000000 7 N 2.277217 0.000000 8 N 4.857950 6.721957 0.000000 9 N 9.882690 12.121733 7.633201 0.000000 10 C 1.326687 1.359362 6.165204 10.955645 0.000000 11 C 2.215135 1.322577 5.802689 11.828741 2.083186 12 C 2.447883 3.601638 3.330060 10.004165 3.474383 13 C 3.206315 4.407705 2.986110 10.045296 4.215605 14 C 4.648938 5.826985 2.474938 10.052811 5.714990 15 C 5.695017 6.873538 3.149407 10.342301 6.713676 16 C 4.970356 6.487559 1.307006 8.894730 6.193018 17 C 6.461472 8.140734 2.311159 7.761689 7.731047 18 C 5.746701 7.661629 1.378931 6.862871 7.064026 19 C 8.943796 11.190990 6.481389 1.169114 10.070456 20 C 6.240363 8.345671 2.458084 5.399180 7.549311 21 C 7.289035 9.361852 3.740133 4.834638 8.564293 22 C 8.041987 10.195788 4.881408 3.513982 9.273908 23 C 7.884703 10.125192 5.089419 2.593140 9.080428 24 C 6.924981 9.193663 4.239577 3.515558 8.128194 25 C 6.041820 8.265541 2.856042 4.837164 7.315757 26 C 3.640604 4.127847 4.445936 11.407604 4.246045 27 C 3.950090 4.388071 5.225330 11.639391 4.356791 28 C 4.916254 4.779806 6.573680 12.971570 5.002848 29 C 5.549119 4.950743 7.234803 14.027115 5.515639 30 C 5.328269 4.708468 6.699104 13.844726 5.420114 31 C 4.431626 4.288885 5.366095 12.597936 4.810724 32 H 2.100254 2.148809 6.888302 10.977928 1.081411 33 H 3.241827 2.153622 6.144341 12.585218 3.145559 34 H 3.448348 5.368093 2.007106 8.226657 4.685168 35 H 5.082067 5.896532 3.324670 10.952543 6.024132 36 H 7.349899 9.004490 3.354610 7.716479 8.601209 37 H 7.703678 9.646918 4.088973 5.638167 8.964862 38 H 8.933895 11.045392 5.844119 3.494245 10.139775 39 H 7.085999 9.359542 4.875587 3.497563 8.216662 40 H 5.455943 7.660060 2.496036 5.652020 6.716882 41 H 3.856170 4.722381 4.986558 10.869024 4.374139 42 H 6.457842 5.622700 8.309524 15.042482 6.273678 43 H 6.109195 5.228426 7.451021 14.732878 6.118181 44 H 3.297284 3.923620 3.825034 10.738140 4.121023 45 H 2.626804 4.224416 2.733363 9.028883 3.832092 46 H 5.624989 7.048971 2.957512 9.607375 6.690335 47 H 6.661312 7.842448 3.453711 10.519285 7.715452 48 H 5.894472 6.771946 4.157147 11.300932 6.751320 11 12 13 14 15 11 C 0.000000 12 C 2.516081 0.000000 13 C 3.427690 1.551552 0.000000 14 C 4.708924 2.536303 1.563917 0.000000 15 C 5.857896 3.902209 2.550657 1.528001 0.000000 16 C 5.395869 2.910380 2.515160 1.500191 2.483958 17 C 7.099784 4.665278 4.790687 3.907877 4.701079 18 C 6.752576 4.300314 4.267593 3.664620 4.344646 19 C 10.825235 8.917556 8.953420 8.914956 9.236186 20 C 7.605058 5.292585 5.290964 4.925059 5.461377 21 C 8.635687 6.386763 6.565655 6.147779 6.742556 22 C 9.596979 7.465531 7.633731 7.344669 7.855099 23 C 9.654158 7.627646 7.654980 7.542311 7.913788 24 C 8.745804 6.740369 6.596748 6.588399 6.859520 25 C 7.683960 5.526145 5.330956 5.224824 5.556117 26 C 3.247084 2.522076 1.519411 2.531584 3.014102 27 C 3.886792 3.606454 2.533287 3.605666 3.646121 28 C 4.449268 4.742309 3.805479 4.754498 4.660240 29 C 4.507385 5.089686 4.347481 5.118986 5.139512 30 C 3.955948 4.385310 3.843023 4.429250 4.713749 31 C 3.283699 3.094174 2.554080 3.136620 3.689632 32 H 3.127083 4.463372 5.113627 6.634860 7.550079 33 H 1.081888 2.836526 3.689519 4.727980 5.889185 34 H 4.670202 2.636542 1.925443 2.497189 3.042505 35 H 4.664522 2.759426 2.164334 1.094607 2.151785 36 H 7.969434 5.605938 5.842804 4.944190 5.711469 37 H 8.835170 6.575747 6.873927 6.320167 7.015785 38 H 10.448200 8.351912 8.608868 8.279801 8.828847 39 H 9.029114 7.177183 6.924986 7.061677 7.207891 40 H 7.098008 4.991744 4.580368 4.591781 4.798019 41 H 4.371995 3.858305 2.731349 3.842575 3.762229 42 H 5.323767 6.137401 5.430947 6.169529 6.106768 43 H 4.455487 5.054856 4.690591 5.111581 5.450273 44 H 2.658819 1.092071 2.190549 2.685747 4.147294 45 H 3.295307 1.092634 2.170792 2.845464 4.222105 46 H 6.169667 4.191939 2.779121 2.164801 1.092476 47 H 6.761284 4.700665 3.506769 2.170408 1.092328 48 H 5.798700 4.238785 2.807610 2.169679 1.093042 16 17 18 19 20 16 C 0.000000 17 C 2.430025 0.000000 18 C 2.226861 1.375343 0.000000 19 C 7.734832 6.606488 5.693758 0.000000 20 C 3.590469 2.532592 1.463739 4.230068 0.000000 21 C 4.723039 3.010630 2.498985 3.714503 1.404142 22 C 5.977648 4.391800 3.769385 2.450860 2.425895 23 C 6.326831 5.207520 4.269734 1.424027 2.806042 24 C 5.537477 4.951584 3.761038 2.451199 2.425989 25 C 4.153673 3.775873 2.485102 3.716070 1.403459 26 C 3.852277 6.212088 5.755288 10.341739 6.780704 27 C 4.873066 7.235880 6.585996 10.636347 7.430311 28 C 6.123645 8.520047 7.935937 11.986373 8.811489 29 C 6.565187 8.951168 8.559387 13.002595 9.581394 30 C 5.851796 8.152864 7.944908 12.771860 9.094704 31 C 4.507933 6.788102 6.584130 11.506498 7.753104 32 H 7.058497 8.510675 7.743704 10.175131 8.063565 33 H 5.517831 7.244942 7.082294 11.544917 8.084471 34 H 2.497001 4.258799 3.251420 7.161992 3.859925 35 H 2.115433 4.248493 4.326832 9.800846 5.695664 36 H 3.488970 1.080451 2.218687 6.601556 2.937749 37 H 4.833291 2.705006 2.725844 4.580372 2.163374 38 H 6.867678 5.049109 4.643762 2.672804 3.409458 39 H 6.178546 5.896193 4.631567 2.673856 3.409506 40 H 3.770519 4.055481 2.686564 4.591192 2.151903 41 H 4.904436 7.165739 6.335798 9.909397 6.998198 42 H 7.629413 10.017311 9.637627 14.032058 10.655921 43 H 6.492349 8.694203 8.631163 13.642388 9.852346 44 H 3.086973 4.703898 4.657231 9.627941 5.810382 45 H 2.636153 3.934854 3.485626 7.939850 4.364682 46 H 2.767081 4.827449 4.182557 8.538667 5.061910 47 H 2.709055 4.544748 4.408902 9.405725 5.572356 48 H 3.437334 5.731401 5.399064 10.211345 6.507621 21 22 23 24 25 21 C 0.000000 22 C 1.383464 0.000000 23 C 2.413096 1.404410 0.000000 24 C 2.788299 2.427172 1.403065 0.000000 25 C 2.414485 2.788927 2.413527 1.384925 0.000000 26 C 8.075232 9.125183 9.078567 7.951814 6.727928 27 C 8.785042 9.708512 9.467053 8.226598 7.122290 28 C 10.166041 11.094654 10.836726 9.579017 8.495041 29 C 10.894384 11.920640 11.791854 10.593612 9.431388 30 C 10.339125 11.459617 11.491111 10.389722 9.144759 31 C 8.975678 10.115353 10.200963 9.147798 7.874490 32 H 9.042227 9.617504 9.303845 8.352359 7.691362 33 H 9.094059 10.150337 10.315780 9.440613 8.298582 34 H 5.220125 6.103662 5.919428 4.762503 3.570345 35 H 6.809147 8.078026 8.404824 7.536801 6.159616 36 H 2.898274 4.226641 5.274784 5.301893 4.310759 37 H 1.085540 2.131614 3.391346 3.873736 3.403526 38 H 2.146486 1.084718 2.158890 3.409314 3.873626 39 H 3.873114 3.409601 2.157713 1.084828 2.147665 40 H 3.396512 3.873452 3.397275 2.142672 1.084550 41 H 8.374272 9.184975 8.810106 7.513856 6.508481 42 H 11.974227 12.992184 12.838560 11.621665 10.478905 43 H 11.045441 12.216775 12.334189 11.283139 10.007858 44 H 6.799707 7.974965 8.298015 7.512637 6.253479 45 H 5.388106 6.442625 6.650749 5.853975 4.672125 46 H 6.405267 7.388731 7.279247 6.133236 4.911526 47 H 6.747452 7.898817 8.070829 7.123244 5.823751 48 H 7.807745 8.906075 8.911914 7.802518 6.526696 26 27 28 29 30 26 C 0.000000 27 C 1.395664 0.000000 28 C 2.408108 1.386695 0.000000 29 C 2.828202 2.432007 1.386684 0.000000 30 C 2.446206 2.789614 2.382797 1.390855 0.000000 31 C 1.395083 2.379516 2.720131 2.393745 1.385038 32 H 5.134585 5.031584 5.596765 6.213409 6.289404 33 H 3.334488 4.165268 4.565327 4.304738 3.490437 34 H 3.189939 3.604912 4.991000 5.874587 5.631840 35 H 2.728988 3.991179 4.939849 5.001812 4.065075 36 H 7.256352 8.306404 9.583344 9.977764 9.129821 37 H 8.385001 9.231095 10.593490 11.206262 10.528863 38 H 10.113346 10.742577 12.129241 12.923145 12.414470 39 H 8.170601 8.263300 9.568993 10.678960 10.615095 40 H 5.886734 6.162869 7.519324 8.511433 8.320309 41 H 2.148885 1.082539 2.148090 3.406784 3.872026 42 H 3.911718 3.407472 2.148417 1.083738 2.164266 43 H 3.412939 3.873040 3.380688 2.164412 1.083997 44 H 2.882531 4.163811 5.136227 5.200554 4.240264 45 H 3.452441 4.429109 5.663174 6.124381 5.460125 46 H 3.367631 3.680259 4.790903 5.531165 5.331081 47 H 4.012803 4.696635 5.623376 5.983348 5.466240 48 H 2.673510 3.132098 3.900385 4.279776 3.954448 31 32 33 34 35 31 C 0.000000 32 H 5.775536 0.000000 33 H 2.918394 4.161346 0.000000 34 H 4.429140 5.322917 5.224760 0.000000 35 H 2.807523 7.023681 4.434943 3.507820 0.000000 36 H 7.769069 9.362280 8.085079 5.299374 5.189053 37 H 9.148370 9.518282 9.189733 5.771213 6.829687 38 H 11.056339 10.470054 10.978878 7.141320 8.951926 39 H 9.444862 8.328734 9.794077 5.016261 8.071537 40 H 7.105106 7.102087 7.730409 2.721299 5.608302 41 H 3.368808 4.893951 4.855996 3.167572 4.476333 42 H 3.388085 6.887845 5.069652 6.928339 6.006489 43 H 2.136606 7.009193 3.763447 6.552762 4.547765 44 H 2.961228 5.170627 2.562258 3.552919 2.465076 45 H 4.145698 4.701930 3.729925 2.413046 3.244282 46 H 4.338653 7.414418 6.378922 2.597288 3.061094 47 H 4.487489 8.574396 6.704183 3.875645 2.513090 48 H 3.169944 7.588540 5.746178 3.688375 2.477311 36 37 38 39 40 36 H 0.000000 37 H 2.232576 0.000000 38 H 4.673233 2.456271 0.000000 39 H 6.324830 4.958528 4.304465 0.000000 40 H 4.796067 4.300284 4.958161 2.473211 0.000000 41 H 8.242036 8.931770 10.242447 7.445221 5.497259 42 H 11.039092 12.288841 13.999111 11.669153 9.540895 43 H 9.616796 11.149628 13.137715 11.563269 9.230528 44 H 5.562736 6.821209 8.795459 8.042912 5.808899 45 H 4.830847 5.588151 7.305953 6.369203 4.284767 46 H 5.851549 6.835536 8.407544 6.368970 4.053164 47 H 5.452947 6.920904 8.816726 7.553042 5.193005 48 H 6.739294 8.086558 9.892265 8.071068 5.696967 41 42 43 44 45 41 H 0.000000 42 H 4.290834 0.000000 43 H 4.955531 2.523338 0.000000 44 H 4.626023 6.209277 4.701063 0.000000 45 H 4.470374 7.181653 6.132461 1.771719 0.000000 46 H 3.476578 6.492674 6.183516 4.678121 4.362408 47 H 4.835454 6.900097 6.074640 4.792758 4.918652 48 H 3.440832 5.180212 4.690276 4.427740 4.787086 46 47 48 46 H 0.000000 47 H 1.773306 0.000000 48 H 1.771677 1.770599 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): 0.2420031 0.0696832 0.0645651 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 3124.6354542796 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-12668.chk" B after Tr= -0.000723 -0.000154 0.000294 Rot= 1.000000 0.000009 -0.000010 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1887. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1275 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1887. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 2778 2663. Error on total polarization charges = 0.00862 SCF Done: E(RM06L) = -1795.28593495 A.U. after 7 cycles NFock= 7 Conv=0.38D-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 0.000002622 0.000000445 0.000001462 2 9 -0.000002380 0.000000121 -0.000002083 3 9 -0.000004355 0.000002107 0.000000966 4 8 -0.000000095 0.000002759 -0.000003142 5 7 -0.000003028 -0.000002247 -0.000005081 6 7 0.000006846 0.000002304 -0.000001058 7 7 -0.000003275 -0.000001107 -0.000003311 8 7 0.000004402 0.000001129 0.000001865 9 7 0.000004044 0.000000295 -0.000004026 10 6 -0.000000893 -0.000003064 0.000002779 11 6 -0.000002743 0.000000711 0.000001980 12 6 -0.000001138 -0.000004970 -0.000001743 13 6 0.000002616 0.000005940 0.000006681 14 6 -0.000003342 0.000001454 0.000001953 15 6 -0.000000810 -0.000001187 0.000000535 16 6 -0.000006511 -0.000004934 -0.000001677 17 6 0.000000926 -0.000001511 0.000002644 18 6 0.000000302 -0.000000720 -0.000002796 19 6 0.000001254 -0.000001670 0.000002199 20 6 0.000001708 -0.000000652 -0.000000137 21 6 0.000003564 -0.000001249 0.000000646 22 6 0.000001955 -0.000000121 -0.000001205 23 6 0.000004902 -0.000000679 -0.000003357 24 6 0.000000227 0.000000458 -0.000001155 25 6 0.000001461 0.000000091 -0.000000894 26 6 0.000001418 0.000000437 0.000001312 27 6 -0.000003333 0.000001824 0.000003645 28 6 0.000000302 -0.000001702 -0.000002596 29 6 -0.000003144 0.000000808 0.000000177 30 6 -0.000001227 0.000000307 0.000000412 31 6 -0.000002811 0.000001982 0.000003610 32 1 -0.000000218 0.000000476 -0.000000392 33 1 -0.000000810 0.000001555 0.000001322 34 1 0.000001941 0.000002039 -0.000001955 35 1 -0.000001390 -0.000000061 0.000001860 36 1 0.000001613 -0.000000491 0.000001718 37 1 0.000001998 -0.000000613 0.000000394 38 1 0.000003341 -0.000000858 -0.000000183 39 1 0.000002128 -0.000000160 -0.000001944 40 1 0.000001198 0.000000018 -0.000001092 41 1 -0.000000600 -0.000000776 -0.000000447 42 1 -0.000003352 0.000000422 0.000000203 43 1 -0.000002877 0.000000351 0.000001350 44 1 -0.000001112 -0.000000248 -0.000000336 45 1 0.000001757 0.000000194 -0.000000749 46 1 -0.000001091 0.000000828 0.000000190 47 1 -0.000000792 0.000000184 0.000001028 48 1 -0.000001195 -0.000000224 0.000000428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006846 RMS 0.000002248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010301 RMS 0.000001760 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 10 11 12 13 14 15 16 17 18 20 19 21 22 23 24 25 26 27 28 29 30 31 DE= -2.27D-08 DEPred=-1.99D-08 R= 1.14D+00 Trust test= 1.14D+00 RLast= 2.50D-03 DXMaxT set to 1.08D-01 ITU= 0 0 0 0 0 1 1 1 -1 0 -1 -1 1 1 1 -1 1 1 -1 1 ITU= 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00190 0.00251 0.00357 0.00385 0.00744 Eigenvalues --- 0.00885 0.01105 0.01230 0.01466 0.01607 Eigenvalues --- 0.01767 0.01820 0.01895 0.02013 0.02047 Eigenvalues --- 0.02069 0.02122 0.02131 0.02150 0.02174 Eigenvalues --- 0.02178 0.02202 0.02209 0.02216 0.02230 Eigenvalues --- 0.02233 0.02245 0.02257 0.02261 0.02323 Eigenvalues --- 0.02396 0.02463 0.02790 0.03423 0.03723 Eigenvalues --- 0.04512 0.04836 0.04957 0.05161 0.05517 Eigenvalues --- 0.05566 0.05633 0.06004 0.06728 0.07020 Eigenvalues --- 0.07496 0.07682 0.08207 0.09608 0.12490 Eigenvalues --- 0.15279 0.15682 0.15851 0.15991 0.15996 Eigenvalues --- 0.15997 0.16001 0.16002 0.16003 0.16008 Eigenvalues --- 0.16022 0.16047 0.16130 0.16327 0.16736 Eigenvalues --- 0.19091 0.19249 0.20639 0.22030 0.22362 Eigenvalues --- 0.22667 0.22896 0.23464 0.23640 0.23771 Eigenvalues --- 0.23942 0.24523 0.24640 0.24966 0.24992 Eigenvalues --- 0.25032 0.25174 0.25288 0.25937 0.26264 Eigenvalues --- 0.29218 0.29534 0.29950 0.30164 0.31598 Eigenvalues --- 0.32410 0.33544 0.34353 0.34490 0.34535 Eigenvalues --- 0.34578 0.34750 0.35164 0.35275 0.35393 Eigenvalues --- 0.35443 0.35453 0.35501 0.35518 0.35557 Eigenvalues --- 0.35818 0.35927 0.35984 0.36538 0.37290 Eigenvalues --- 0.38015 0.39587 0.41447 0.41877 0.42276 Eigenvalues --- 0.43128 0.43875 0.45139 0.45337 0.46017 Eigenvalues --- 0.46480 0.46700 0.46912 0.47188 0.47684 Eigenvalues --- 0.48004 0.49053 0.49114 0.49778 0.51290 Eigenvalues --- 0.52195 0.53146 0.53921 0.55194 0.58811 Eigenvalues --- 0.63074 0.65669 1.22297 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-3.14663691D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.14147 -0.18609 0.04462 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00018244 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 3.29386 -0.00000 -0.00000 0.00000 -0.00000 3.29386 R2 3.23650 0.00000 -0.00000 0.00000 0.00000 3.23651 R3 2.57217 -0.00000 -0.00000 -0.00000 -0.00000 2.57217 R4 2.54598 -0.00000 0.00000 -0.00001 -0.00001 2.54597 R5 2.66381 -0.00000 0.00000 -0.00000 -0.00000 2.66381 R6 1.84003 -0.00000 -0.00000 -0.00001 -0.00001 1.84002 R7 2.56748 0.00001 0.00000 0.00001 0.00001 2.56749 R8 2.55077 -0.00000 0.00000 -0.00000 0.00000 2.55077 R9 2.73147 -0.00000 -0.00000 -0.00001 -0.00001 2.73146 R10 2.50708 -0.00000 0.00000 -0.00001 -0.00001 2.50707 R11 2.56882 0.00000 -0.00000 0.00000 0.00000 2.56883 R12 2.49931 -0.00000 -0.00000 -0.00000 -0.00000 2.49930 R13 2.46988 0.00000 -0.00000 -0.00000 -0.00000 2.46988 R14 2.60580 -0.00000 0.00000 -0.00000 -0.00000 2.60580 R15 2.20930 -0.00000 -0.00000 -0.00000 -0.00000 2.20930 R16 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 R17 2.04447 -0.00000 0.00000 -0.00000 0.00000 2.04447 R18 2.93201 -0.00001 -0.00000 -0.00004 -0.00004 2.93197 R19 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 R20 2.06478 -0.00000 0.00000 -0.00000 -0.00000 2.06478 R21 2.95537 0.00001 -0.00000 0.00002 0.00002 2.95539 R22 2.87127 -0.00000 0.00000 -0.00001 -0.00001 2.87126 R23 2.88750 0.00000 0.00000 0.00000 0.00000 2.88751 R24 2.83495 -0.00000 0.00000 -0.00000 -0.00000 2.83495 R25 2.06851 0.00000 0.00000 0.00000 0.00000 2.06851 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06420 0.00000 0.00000 -0.00000 0.00000 2.06420 R28 2.06555 0.00000 0.00000 -0.00000 0.00000 2.06555 R29 2.59902 0.00000 0.00000 0.00000 0.00000 2.59902 R30 2.04176 0.00000 -0.00000 0.00000 0.00000 2.04176 R31 2.76606 -0.00000 0.00000 -0.00000 -0.00000 2.76606 R32 2.69102 0.00000 0.00000 -0.00000 0.00000 2.69102 R33 2.65344 -0.00000 0.00000 0.00000 0.00000 2.65344 R34 2.65215 -0.00000 -0.00000 -0.00000 -0.00000 2.65215 R35 2.61437 -0.00000 0.00000 -0.00000 -0.00000 2.61437 R36 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65395 0.00000 -0.00000 0.00000 0.00000 2.65395 R38 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R39 2.65141 -0.00000 -0.00000 0.00000 -0.00000 2.65141 R40 2.61713 -0.00000 0.00000 -0.00000 -0.00000 2.61713 R41 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R42 2.04950 0.00000 -0.00000 0.00000 0.00000 2.04950 R43 2.63742 -0.00000 -0.00000 -0.00000 -0.00000 2.63742 R44 2.63633 0.00000 0.00000 0.00000 0.00000 2.63633 R45 2.62047 -0.00000 0.00000 0.00000 0.00000 2.62047 R46 2.04570 0.00000 -0.00000 0.00000 0.00000 2.04571 R47 2.62045 0.00000 -0.00000 0.00000 0.00000 2.62045 R48 2.62834 0.00000 0.00000 0.00000 0.00000 2.62834 R49 2.04797 -0.00000 -0.00000 0.00000 -0.00000 2.04797 R50 2.61734 0.00000 -0.00000 0.00000 0.00000 2.61734 R51 2.04846 0.00000 0.00000 0.00000 0.00000 2.04846 A1 1.55967 0.00000 0.00000 0.00000 0.00000 1.55967 A2 1.85594 0.00000 -0.00000 0.00002 0.00001 1.85595 A3 1.91535 0.00000 -0.00000 0.00000 -0.00000 1.91534 A4 2.12198 0.00000 0.00000 -0.00001 -0.00001 2.12197 A5 2.23957 -0.00000 -0.00000 0.00001 0.00000 2.23957 A6 1.77448 -0.00000 -0.00000 0.00000 0.00000 1.77448 A7 1.77881 0.00000 -0.00000 0.00001 0.00001 1.77882 A8 1.95444 -0.00000 0.00000 -0.00000 -0.00000 1.95444 A9 2.02353 -0.00000 0.00000 -0.00001 -0.00001 2.02353 A10 2.11334 -0.00000 -0.00000 0.00000 -0.00000 2.11334 A11 2.14627 0.00000 0.00000 0.00001 0.00001 2.14627 A12 1.93253 -0.00000 0.00000 -0.00001 -0.00000 1.93252 A13 2.13563 0.00000 0.00001 0.00001 0.00001 2.13564 A14 2.21488 -0.00000 -0.00001 0.00000 -0.00001 2.21488 A15 1.96977 -0.00001 0.00001 -0.00005 -0.00004 1.96973 A16 1.87701 0.00000 -0.00000 0.00003 0.00002 1.87703 A17 1.88640 0.00000 -0.00000 -0.00000 -0.00001 1.88639 A18 1.93230 0.00000 -0.00000 0.00001 0.00000 1.93231 A19 1.90469 0.00000 -0.00000 0.00001 0.00000 1.90469 A20 1.89160 0.00000 0.00000 0.00002 0.00002 1.89162 A21 1.91729 -0.00000 0.00000 -0.00001 -0.00001 1.91728 A22 1.92622 0.00000 -0.00001 0.00004 0.00003 1.92626 A23 1.86439 -0.00000 -0.00000 -0.00005 -0.00005 1.86433 A24 1.90234 0.00000 0.00000 0.00002 0.00002 1.90236 A25 1.92718 0.00000 0.00001 -0.00002 -0.00001 1.92716 A26 1.92637 0.00000 -0.00000 0.00002 0.00002 1.92639 A27 1.94011 -0.00000 0.00000 -0.00000 -0.00000 1.94011 A28 1.92548 0.00000 0.00001 0.00001 0.00001 1.92549 A29 1.87954 -0.00000 -0.00000 0.00002 0.00001 1.87955 A30 1.92373 -0.00000 -0.00001 -0.00001 -0.00002 1.92371 A31 1.90499 0.00000 0.00000 0.00000 0.00000 1.90499 A32 1.88862 0.00000 0.00000 -0.00001 -0.00000 1.88861 A33 1.92503 -0.00000 -0.00000 -0.00001 -0.00001 1.92502 A34 1.93296 -0.00000 0.00000 -0.00000 -0.00000 1.93296 A35 1.93120 0.00000 0.00000 0.00001 0.00001 1.93121 A36 1.89396 0.00000 -0.00000 0.00000 0.00000 1.89396 A37 1.89050 -0.00000 -0.00000 0.00000 -0.00000 1.89050 A38 1.88901 -0.00000 0.00000 0.00000 0.00000 1.88901 A39 1.98713 0.00000 -0.00000 0.00000 0.00000 1.98713 A40 2.13994 0.00000 0.00000 0.00001 0.00001 2.13994 A41 2.15611 -0.00000 -0.00000 -0.00001 -0.00001 2.15610 A42 1.93219 -0.00000 0.00000 -0.00001 -0.00001 1.93218 A43 2.10229 0.00000 -0.00000 0.00000 0.00000 2.10229 A44 2.24858 0.00000 0.00000 0.00000 0.00001 2.24858 A45 1.99132 0.00000 -0.00000 0.00001 0.00001 1.99132 A46 2.08863 -0.00000 0.00000 -0.00001 -0.00001 2.08862 A47 2.20321 0.00000 0.00000 0.00000 0.00000 2.20322 A48 2.11573 0.00000 0.00000 0.00000 0.00000 2.11574 A49 2.09699 -0.00000 0.00000 -0.00001 -0.00000 2.09698 A50 2.07047 0.00000 -0.00000 0.00000 -0.00000 2.07047 A51 2.11136 -0.00000 0.00000 -0.00000 0.00000 2.11136 A52 2.09664 -0.00000 0.00000 -0.00000 0.00000 2.09664 A53 2.07513 0.00000 -0.00000 0.00000 -0.00000 2.07513 A54 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A55 2.10062 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0.00000 2.07473 A74 2.13880 -0.00000 0.00000 -0.00001 -0.00001 2.13879 A75 2.06226 0.00000 -0.00000 0.00000 0.00000 2.06226 A76 2.10036 -0.00000 0.00000 -0.00000 -0.00000 2.10036 A77 2.12055 -0.00000 -0.00000 0.00000 0.00000 2.12055 A78 2.07972 0.00000 0.00000 0.00000 0.00000 2.07972 A79 2.12043 -0.00000 -0.00000 0.00000 -0.00000 2.12043 A80 2.08302 -0.00000 0.00000 -0.00001 -0.00000 2.08302 A81 2.07734 0.00001 0.00000 0.00001 0.00001 2.07735 A82 2.05429 -0.00000 0.00000 -0.00000 -0.00000 2.05428 A83 2.15126 -0.00000 -0.00000 -0.00001 -0.00001 2.15125 A84 3.14072 0.00000 -0.00001 0.00007 0.00006 3.14078 A85 3.14218 -0.00000 -0.00001 -0.00004 -0.00005 3.14213 D1 0.00008 -0.00000 -0.00000 -0.00005 -0.00005 0.00002 D2 3.13720 -0.00000 -0.00002 0.00004 0.00001 3.13721 D3 0.00455 0.00000 0.00001 0.00002 0.00003 0.00458 D4 -3.12093 0.00000 -0.00001 0.00000 -0.00000 -3.12093 D5 1.21991 0.00000 -0.00000 -0.00006 -0.00006 1.21985 D6 -0.87814 -0.00000 0.00000 -0.00011 -0.00010 -0.87825 D7 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0.00001 0.00408 D116 3.14040 0.00000 0.00000 0.00001 0.00001 3.14041 D117 -0.00412 -0.00000 0.00000 -0.00001 -0.00001 -0.00413 D118 3.13173 0.00000 -0.00000 0.00001 0.00001 3.13174 D119 -3.14039 -0.00000 0.00000 -0.00001 -0.00001 -3.14040 D120 -0.00453 0.00000 -0.00000 0.00001 0.00001 -0.00452 D121 3.11404 0.00000 -0.00001 0.00005 0.00003 3.11407 D122 -0.00103 -0.00000 -0.00001 -0.00000 -0.00001 -0.00104 D123 -0.02194 0.00000 -0.00001 0.00003 0.00001 -0.02193 D124 -3.13701 -0.00000 -0.00000 -0.00002 -0.00002 -3.13704 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000932 0.000006 NO RMS Displacement 0.000182 0.000004 NO Predicted change in Energy=-2.818223D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890210 8.112833 6.732157 2 9 0 -1.804599 10.941984 2.998656 3 9 0 2.390514 9.355703 -0.058743 4 8 0 1.185062 8.323565 4.462980 5 7 0 1.088157 11.287346 4.955013 6 7 0 2.376709 11.056267 5.318596 7 7 0 2.210873 12.976247 4.105391 8 7 0 -0.462435 7.304576 6.528012 9 7 0 3.546660 3.960569 12.096687 10 6 0 2.997428 12.100452 4.785232 11 6 0 1.015748 12.423683 4.230109 12 6 0 0.042892 10.324512 5.218887 13 6 0 0.055952 9.133203 4.224976 14 6 0 -1.257052 8.303418 4.407589 15 6 0 -1.268477 7.080367 3.491724 16 6 0 -1.411622 7.880959 5.838745 17 6 0 -2.156520 7.385292 8.098054 18 6 0 -0.861051 7.018930 7.816793 19 6 0 2.795877 4.482804 11.368388 20 6 0 0.074317 6.371318 8.737776 21 6 0 -0.235896 6.212533 10.097985 22 6 0 0.649544 5.594284 10.962701 23 6 0 1.880389 5.118515 10.482043 24 6 0 2.203281 5.274725 9.125603 25 6 0 1.308082 5.893824 8.269245 26 6 0 0.169211 9.636441 2.795811 27 6 0 1.243702 9.255345 1.990760 28 6 0 1.343077 9.741283 0.695804 29 6 0 0.407534 10.607273 0.150174 30 6 0 -0.664823 11.000024 0.944073 31 6 0 -0.761392 10.512761 2.236969 32 1 0 4.063923 12.235743 4.902425 33 1 0 0.080931 12.802306 3.838649 34 1 0 1.030313 7.881861 5.316817 35 1 0 -2.099569 8.952923 4.149761 36 1 0 -2.713707 7.254914 9.014525 37 1 0 -1.176971 6.586073 10.489447 38 1 0 0.400677 5.479012 12.012174 39 1 0 3.153622 4.907634 8.752843 40 1 0 1.555846 6.009131 7.219690 41 1 0 1.997146 8.584584 2.383566 42 1 0 0.520953 10.966095 -0.866129 43 1 0 -1.422424 11.682046 0.575377 44 1 0 -0.911231 10.853967 5.174697 45 1 0 0.179723 9.945153 6.234372 46 1 0 -0.405367 6.443560 3.699137 47 1 0 -2.177061 6.492907 3.641879 48 1 0 -1.227095 7.384065 2.442535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.808500 0.000000 3 F 8.691784 5.427979 0.000000 4 O 4.669199 4.235379 4.792119 0.000000 5 N 5.391028 3.509224 5.528574 3.005908 0.000000 6 N 6.196966 4.783150 5.639848 3.101573 1.358659 7 N 7.521552 4.635419 5.520926 4.777824 2.198803 8 N 2.566914 5.242947 7.465372 2.831420 4.554241 9 N 9.351619 12.655051 13.349106 9.104195 10.522804 10 C 7.372645 5.252939 5.600544 4.201593 2.082133 11 C 6.332470 3.415593 5.449472 4.110214 1.349811 12 C 3.972983 2.953628 5.856902 2.424816 1.445427 13 C 4.000872 2.870052 4.883640 1.409627 2.497746 14 C 2.847305 3.040877 5.861755 2.442826 3.834515 15 C 3.767813 3.929711 5.583116 2.916974 5.039207 16 C 1.743036 4.194092 7.170180 2.971767 4.316636 17 C 1.712685 6.227179 9.544180 5.025962 5.969310 18 C 2.547655 6.284511 8.835001 4.139651 5.496232 19 C 8.185557 11.529866 12.429352 8.064170 9.505234 20 C 3.980428 7.573560 9.573404 4.828965 6.285260 21 C 4.688851 8.673466 10.951560 6.182949 7.345543 22 C 6.063865 9.901855 11.775037 7.069804 8.288284 23 C 6.766550 10.173152 11.371990 6.854557 8.320467 24 C 6.302944 9.258532 10.051948 5.663237 7.401955 25 C 4.991222 7.934218 9.083593 4.517348 6.334239 26 C 5.213086 2.375187 3.627875 2.352669 2.869164 27 C 6.393388 3.626671 2.350684 2.642636 3.597224 28 C 7.550505 4.080769 1.347270 4.028214 4.538299 29 C 7.773021 3.622073 2.354206 4.941677 4.900227 30 C 6.840331 2.350269 3.611720 4.792516 4.386699 31 C 5.522521 1.361132 4.067381 3.679183 3.377658 32 H 8.288925 6.303785 5.975627 4.877098 3.123684 33 H 6.260290 2.778779 5.692356 4.654892 2.134451 34 H 4.174570 4.772311 5.737509 0.973698 3.425138 35 H 2.828362 2.316983 6.167218 3.359017 4.032314 36 H 2.444664 7.114186 10.620291 6.087609 6.869812 37 H 4.402660 8.687913 11.474412 6.701969 7.606756 38 H 6.756148 10.768046 12.833364 8.105373 9.165855 39 H 7.133329 9.700928 9.900086 5.826383 7.706515 40 H 4.942739 7.310455 8.054303 3.618499 5.762555 41 H 6.558891 4.515411 2.591184 2.247571 3.839729 42 H 8.804038 4.510580 2.596246 5.985266 5.857527 43 H 7.266334 2.562426 4.511372 5.761235 5.063597 44 H 3.722345 2.353935 6.366727 3.362130 2.057580 45 H 3.609664 3.924419 6.696145 2.603475 2.064823 46 H 4.261471 4.762808 5.515359 2.578244 5.222078 47 H 3.561258 4.510737 6.538574 3.915277 5.947488 48 H 4.658102 3.647131 4.819838 3.283803 5.187344 6 7 8 9 10 6 N 0.000000 7 N 2.277212 0.000000 8 N 4.857840 6.721869 0.000000 9 N 9.882319 12.121370 7.633176 0.000000 10 C 1.326684 1.359364 6.165091 10.955214 0.000000 11 C 2.215140 1.322575 5.802641 11.828477 2.083193 12 C 2.447879 3.601627 3.330041 10.004014 3.474378 13 C 3.206259 4.407605 2.986063 10.045150 4.215535 14 C 4.648906 5.826934 2.474933 10.052772 5.714952 15 C 5.694965 6.873417 3.149447 10.342344 6.713595 16 C 4.970371 6.487599 1.307005 8.894710 6.193038 17 C 6.461548 8.140900 2.311163 7.761705 7.731151 18 C 5.746665 7.661648 1.378929 6.862870 7.063999 19 C 8.943495 11.190708 6.481376 1.169113 10.070110 20 C 6.240235 8.345595 2.458075 5.399181 7.549182 21 C 7.289034 9.361928 3.740132 4.834654 8.564304 22 C 8.041907 10.195775 4.881400 3.514005 9.273829 23 C 7.884441 10.124963 5.089406 2.593140 9.080136 24 C 6.924565 9.193260 4.239554 3.515539 8.127732 25 C 6.041449 8.265194 2.856019 4.837150 7.315358 26 C 3.640522 4.127674 4.445885 11.407410 4.245934 27 C 3.949876 4.387733 5.225232 11.639074 4.356520 28 C 4.916074 4.779472 6.573588 12.971221 5.002597 29 C 5.549039 4.950537 7.234740 14.026830 5.515514 30 C 5.328276 4.708398 6.699079 13.844541 5.420104 31 C 4.431647 4.288837 5.366085 12.597800 4.810731 32 H 2.100251 2.148815 6.888168 10.977407 1.081411 33 H 3.241836 2.153616 6.144343 12.585023 3.145565 34 H 3.448135 5.367871 2.007124 8.226492 4.684936 35 H 5.082056 5.896525 3.324655 10.952495 6.024129 36 H 7.350000 9.004707 3.354615 7.716517 8.601349 37 H 7.703828 9.647175 4.088983 5.638190 8.965046 38 H 8.933894 11.045477 5.844115 3.494284 10.139786 39 H 7.085431 9.358959 4.875559 3.497528 8.216018 40 H 5.455414 7.659544 2.496008 5.651996 6.716318 41 H 3.855864 4.721977 4.986420 10.868636 4.373773 42 H 6.457770 5.622504 8.309458 15.042171 6.273562 43 H 6.109266 5.228461 7.451018 14.732738 6.118254 44 H 3.297299 3.923650 3.825055 10.738048 4.121046 45 H 2.626779 4.224413 2.733356 9.028746 3.832072 46 H 5.624914 7.048813 2.957556 9.607425 6.690219 47 H 6.661265 7.842354 3.453768 10.519387 7.715384 48 H 5.894421 6.771796 4.157180 11.300961 6.751231 11 12 13 14 15 11 C 0.000000 12 C 2.516079 0.000000 13 C 3.427608 1.551531 0.000000 14 C 4.708897 2.536312 1.563928 0.000000 15 C 5.857809 3.902212 2.550667 1.528003 0.000000 16 C 5.395941 2.910461 2.515181 1.500190 2.483938 17 C 7.099976 4.665407 4.790715 3.907880 4.701051 18 C 6.752631 4.300360 4.267574 3.664614 4.344651 19 C 10.825038 8.917446 8.953309 8.914934 9.236241 20 C 7.605029 5.292571 5.290908 4.925045 5.461402 21 C 8.635796 6.386837 6.565647 6.147777 6.742555 22 C 9.597010 7.465553 7.633691 7.344659 7.855110 23 C 9.654002 7.627556 7.654880 7.542290 7.913835 24 C 8.745496 6.740183 6.596592 6.588364 6.859595 25 C 7.683693 5.525974 5.330809 5.224791 5.556191 26 C 3.246931 2.522042 1.519404 2.531602 3.014093 27 C 3.886517 3.606365 2.533257 3.605690 3.646157 28 C 4.449015 4.742248 3.805458 4.754522 4.660242 29 C 4.507232 5.089673 4.347471 5.119002 5.139458 30 C 3.955902 4.385340 3.843027 4.429262 4.713664 31 C 3.283665 3.094211 2.554095 3.136633 3.689563 32 H 3.127091 4.463367 5.113563 6.634819 7.549998 33 H 1.081888 2.836542 3.689471 4.727990 5.889129 34 H 4.670042 2.636500 1.925449 2.497288 3.042663 35 H 4.664529 2.759424 2.164353 1.094608 2.151788 36 H 7.969670 5.606080 5.842839 4.944195 5.711436 37 H 8.835441 6.575926 6.873978 6.320181 7.015756 38 H 10.448316 8.351984 8.608856 8.279797 8.828844 39 H 9.028655 7.176911 6.924780 7.061631 7.207989 40 H 7.097589 4.991468 4.580155 4.591738 4.798133 41 H 4.371675 3.858174 2.731302 3.842594 3.762310 42 H 5.323630 6.137393 5.430936 6.169542 6.106703 43 H 4.455533 5.054921 4.690604 5.111587 5.450158 44 H 2.658855 1.092074 2.190535 2.685767 4.147298 45 H 3.295318 1.092633 2.170773 2.845479 4.222132 46 H 6.169552 4.191940 2.779118 2.164796 1.092476 47 H 6.761224 4.700674 3.506780 2.170409 1.092328 48 H 5.798579 4.238776 2.807630 2.169688 1.093042 16 17 18 19 20 16 C 0.000000 17 C 2.430028 0.000000 18 C 2.226858 1.375344 0.000000 19 C 7.734821 6.606494 5.693759 0.000000 20 C 3.590462 2.532593 1.463737 4.230070 0.000000 21 C 4.723040 3.010630 2.498987 3.714503 1.404142 22 C 5.977643 4.391801 3.769384 2.450860 2.425894 23 C 6.326820 5.207526 4.269734 1.424027 2.806043 24 C 5.537456 4.951588 3.761033 2.451202 2.425987 25 C 4.153652 3.775878 2.485098 3.716073 1.403459 26 C 3.852298 6.212123 5.755264 10.341588 6.780633 27 C 4.873055 7.235858 6.585908 10.636085 7.430161 28 C 6.123644 8.520045 7.935859 11.986087 8.811341 29 C 6.565208 8.951219 8.559355 13.002370 9.581297 30 C 5.851844 8.152967 7.944928 12.771724 9.094671 31 C 4.507989 6.788207 6.584164 11.506405 7.753093 32 H 7.058501 8.510748 7.743645 10.174708 8.063395 33 H 5.517948 7.245189 7.082401 11.544784 8.084498 34 H 2.497090 4.258845 3.251428 7.161866 3.859874 35 H 2.115430 4.248497 4.326820 9.800813 5.695643 36 H 3.488974 1.080452 2.218690 6.601574 2.937756 37 H 4.833304 2.705001 2.725849 4.580371 2.163376 38 H 6.867678 5.049109 4.643763 2.672802 3.409458 39 H 6.178518 5.896198 4.631561 2.673862 3.409504 40 H 3.770493 4.055491 2.686562 4.591193 2.151904 41 H 4.904391 7.165655 6.335654 9.909067 6.997986 42 H 7.629433 10.017364 9.637592 14.031812 10.655818 43 H 6.492412 8.694345 8.631215 13.642295 9.852351 44 H 3.087090 4.704089 4.657326 9.627885 5.810419 45 H 2.636247 3.935000 3.485691 7.939750 4.364680 46 H 2.767054 4.827408 4.182557 8.538732 5.061936 47 H 2.709023 4.544696 4.408910 9.405826 5.572401 48 H 3.437324 5.731381 5.399070 10.211389 6.507641 21 22 23 24 25 21 C 0.000000 22 C 1.383463 0.000000 23 C 2.413097 1.404410 0.000000 24 C 2.788296 2.427169 1.403065 0.000000 25 C 2.414483 2.788925 2.413527 1.384924 0.000000 26 C 8.075210 9.125122 9.078434 7.951621 6.727756 27 C 8.784931 9.708353 9.466817 8.226306 7.122032 28 C 10.165935 11.094493 10.836474 9.578706 8.494774 29 C 10.894342 11.920544 11.791662 10.593352 9.431167 30 C 10.339156 11.459603 11.491002 10.389538 9.144604 31 C 8.975727 10.115362 10.200889 9.147655 7.874367 32 H 9.042198 9.617375 9.303488 8.351825 7.690909 33 H 9.094217 10.150420 10.315687 9.440378 8.298386 34 H 5.220106 6.103606 5.919313 4.762338 3.570193 35 H 6.809140 8.078009 8.404793 7.536754 6.159571 36 H 2.898274 4.226646 5.274801 5.301911 4.310776 37 H 1.085540 2.131612 3.391347 3.873734 3.403526 38 H 2.146485 1.084719 2.158890 3.409312 3.873624 39 H 3.873112 3.409599 2.157713 1.084828 2.147663 40 H 3.396512 3.873450 3.397275 2.142669 1.084550 41 H 8.374089 9.184742 8.809802 7.513503 6.508166 42 H 11.974179 12.992079 12.838351 11.621387 10.478672 43 H 11.045518 12.216808 12.334121 11.282990 10.007736 44 H 6.799834 7.975040 8.297980 7.512508 6.253366 45 H 5.388200 6.442661 6.650670 5.853794 4.671956 46 H 6.405260 7.388740 7.279302 6.133331 4.911619 47 H 6.747447 7.898839 8.070917 7.123384 5.823885 48 H 7.807745 8.906084 8.911951 7.802576 6.526752 26 27 28 29 30 26 C 0.000000 27 C 1.395661 0.000000 28 C 2.408107 1.386695 0.000000 29 C 2.828198 2.432004 1.386684 0.000000 30 C 2.446202 2.789610 2.382799 1.390856 0.000000 31 C 1.395085 2.379520 2.720140 2.393749 1.385038 32 H 5.134489 5.031324 5.596516 6.213291 6.289403 33 H 3.334368 4.165053 4.565123 4.304612 3.490406 34 H 3.189909 3.604809 4.990895 5.874515 5.631813 35 H 2.729055 3.991265 4.939954 5.001913 4.065163 36 H 7.256397 8.306388 9.583353 9.977835 9.129949 37 H 8.385046 9.231054 10.593462 11.206305 10.528980 38 H 10.113315 10.742445 12.129110 12.923086 12.414496 39 H 8.170346 8.262939 9.568600 10.678614 10.614830 40 H 5.886496 6.162552 7.518997 8.511144 8.320081 41 H 2.148882 1.082541 2.148091 3.406784 3.872024 42 H 3.911714 3.407469 2.148415 1.083738 2.164266 43 H 3.412935 3.873036 3.380689 2.164412 1.083997 44 H 2.882504 4.163747 5.136191 5.200561 4.240310 45 H 3.452408 4.429010 5.663099 6.124359 5.460153 46 H 3.367585 3.680233 4.790829 5.531044 5.330953 47 H 4.012808 4.696687 5.623404 5.983322 5.466180 48 H 2.673513 3.132191 3.900427 4.279720 3.954326 31 32 33 34 35 31 C 0.000000 32 H 5.775551 0.000000 33 H 2.918373 4.161352 0.000000 34 H 4.429143 5.322668 5.224662 0.000000 35 H 2.807594 7.023677 4.434988 3.507899 0.000000 36 H 7.769194 9.362387 8.085373 5.299415 5.189059 37 H 9.148496 9.518432 9.190049 5.771245 6.829699 38 H 11.056386 10.470020 10.979044 7.141283 8.951917 39 H 9.444649 8.327997 9.793701 5.016049 8.071477 40 H 7.104912 7.101468 7.730074 2.721071 5.608247 41 H 3.368811 4.893585 4.855752 3.167420 4.476404 42 H 3.388088 6.887733 5.069539 6.928259 6.006592 43 H 2.136604 7.009275 3.763509 6.552753 4.547840 44 H 2.961270 5.170648 2.562311 3.552915 2.465077 45 H 4.145734 4.701904 3.729957 2.413003 3.244271 46 H 4.338558 7.414300 6.378840 2.597456 3.061092 47 H 4.487440 8.574323 6.704160 3.875805 2.513091 48 H 3.169838 7.588459 5.746077 3.688521 2.477327 36 37 38 39 40 36 H 0.000000 37 H 2.232555 0.000000 38 H 4.673234 2.456269 0.000000 39 H 6.324852 4.958527 4.304464 0.000000 40 H 4.796091 4.300287 4.958159 2.473205 0.000000 41 H 8.241953 8.931650 10.242235 7.444803 5.496890 42 H 11.039167 12.288883 13.999044 11.668784 9.540595 43 H 9.616971 11.149797 13.137794 11.563036 9.230327 44 H 5.562947 6.821444 8.795586 8.042700 5.808691 45 H 4.831001 5.588354 7.306041 6.368938 4.284487 46 H 5.851503 6.835495 8.407535 6.369099 4.053317 47 H 5.452887 6.920842 8.816720 7.553226 5.193204 48 H 6.739269 8.086538 9.892263 8.071145 5.697053 41 42 43 44 45 41 H 0.000000 42 H 4.290834 0.000000 43 H 4.955529 2.523339 0.000000 44 H 4.625924 6.209292 4.701146 0.000000 45 H 4.470222 7.181635 6.132528 1.771732 0.000000 46 H 3.476605 6.492537 6.183366 4.678126 4.362442 47 H 4.835542 6.900060 6.074542 4.792775 4.918684 48 H 3.440996 5.180141 4.690103 4.427719 4.787101 46 47 48 46 H 0.000000 47 H 1.773306 0.000000 48 H 1.771676 1.770600 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): 0.2419979 0.0696861 0.0645655 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 3124.6468580598 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-12668.chk" B after Tr= 0.000092 -0.000052 0.000048 Rot= 1.000000 0.000001 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3530. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 2949 2800. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3530. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3121 1490. Error on total polarization charges = 0.00862 SCF Done: E(RM06L) = -1795.28593495 A.U. after 5 cycles NFock= 5 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 0.000000563 -0.000002501 0.000000203 2 9 0.000000688 -0.000000010 0.000001868 3 9 -0.000002381 0.000000701 -0.000001065 4 8 -0.000002265 -0.000003696 0.000003125 5 7 0.000002286 0.000000246 -0.000003994 6 7 0.000000378 0.000004508 0.000004682 7 7 -0.000000874 0.000004905 0.000000397 8 7 0.000001000 -0.000003844 0.000001388 9 7 0.000002885 -0.000001821 -0.000001501 10 6 -0.000002466 -0.000004783 -0.000004654 11 6 -0.000000054 0.000000766 0.000003917 12 6 -0.000002227 -0.000004057 0.000001416 13 6 0.000000416 0.000000898 0.000001856 14 6 0.000000380 -0.000000955 0.000000900 15 6 -0.000000585 -0.000000075 -0.000000328 16 6 -0.000000078 0.000005165 0.000000663 17 6 0.000001955 -0.000000524 0.000001752 18 6 0.000001033 0.000001272 -0.000000171 19 6 0.000004580 0.000001821 -0.000002693 20 6 0.000001728 -0.000000604 0.000000347 21 6 0.000002447 -0.000000663 0.000000459 22 6 0.000002815 -0.000000939 -0.000000224 23 6 0.000001493 -0.000001265 -0.000000820 24 6 0.000002686 -0.000000781 -0.000001164 25 6 0.000001641 -0.000000202 -0.000000880 26 6 -0.000004024 0.000000754 -0.000003186 27 6 -0.000001387 0.000000821 -0.000001028 28 6 -0.000002327 0.000001013 0.000000083 29 6 -0.000002837 0.000001506 0.000000424 30 6 -0.000001366 0.000000049 -0.000000485 31 6 -0.000003016 -0.000001254 0.000001728 32 1 -0.000000732 0.000000403 -0.000001706 33 1 -0.000001085 -0.000000435 0.000000148 34 1 -0.000000990 0.000001305 -0.000000928 35 1 0.000000309 0.000000634 0.000000575 36 1 0.000001780 -0.000000685 0.000001017 37 1 0.000002485 -0.000000879 0.000000147 38 1 0.000003305 -0.000000839 -0.000000568 39 1 0.000001746 -0.000000200 -0.000001755 40 1 0.000001050 -0.000000392 -0.000000615 41 1 -0.000001754 0.000001313 -0.000002633 42 1 -0.000003390 0.000000868 0.000000141 43 1 -0.000002581 0.000000527 0.000001246 44 1 -0.000000159 0.000000746 -0.000000500 45 1 -0.000000598 0.000000795 0.000000727 46 1 -0.000000396 0.000000209 0.000000297 47 1 -0.000000672 -0.000000006 0.000000857 48 1 -0.000001405 0.000000186 0.000000537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005165 RMS 0.000001883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007092 RMS 0.000001193 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 10 11 12 13 14 15 16 17 18 20 19 21 22 23 24 25 26 27 28 29 30 31 32 DE= -1.07D-09 DEPred=-2.82D-09 R= 3.79D-01 Trust test= 3.79D-01 RLast= 5.48D-04 DXMaxT set to 1.08D-01 ITU= 0 0 0 0 0 0 1 1 1 -1 0 -1 -1 1 1 1 -1 1 1 -1 ITU= 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00188 0.00252 0.00350 0.00370 0.00748 Eigenvalues --- 0.00880 0.01121 0.01261 0.01465 0.01612 Eigenvalues --- 0.01741 0.01819 0.01900 0.02017 0.02047 Eigenvalues --- 0.02090 0.02123 0.02131 0.02150 0.02174 Eigenvalues --- 0.02179 0.02206 0.02209 0.02220 0.02230 Eigenvalues --- 0.02234 0.02245 0.02258 0.02267 0.02330 Eigenvalues --- 0.02397 0.02456 0.02807 0.03523 0.04108 Eigenvalues --- 0.04608 0.04865 0.05057 0.05352 0.05490 Eigenvalues --- 0.05563 0.05632 0.06003 0.06798 0.07176 Eigenvalues --- 0.07496 0.07708 0.08598 0.09651 0.12496 Eigenvalues --- 0.15136 0.15664 0.15842 0.15990 0.15993 Eigenvalues --- 0.15996 0.16000 0.16001 0.16003 0.16008 Eigenvalues --- 0.16022 0.16069 0.16145 0.16362 0.16712 Eigenvalues --- 0.19035 0.19632 0.20307 0.22033 0.22392 Eigenvalues --- 0.22819 0.22958 0.23410 0.23692 0.23782 Eigenvalues --- 0.23925 0.24538 0.24652 0.24966 0.24999 Eigenvalues --- 0.25039 0.25277 0.25508 0.25942 0.26423 Eigenvalues --- 0.29418 0.29536 0.29899 0.30241 0.32211 Eigenvalues --- 0.32910 0.33662 0.34388 0.34495 0.34535 Eigenvalues --- 0.34573 0.34779 0.35147 0.35280 0.35393 Eigenvalues --- 0.35440 0.35455 0.35502 0.35525 0.35576 Eigenvalues --- 0.35819 0.35939 0.36088 0.36768 0.37827 Eigenvalues --- 0.38559 0.40227 0.41470 0.41865 0.42276 Eigenvalues --- 0.43539 0.43849 0.45123 0.45322 0.46017 Eigenvalues --- 0.46481 0.46698 0.46905 0.47161 0.47716 Eigenvalues --- 0.48014 0.49061 0.49258 0.50524 0.51252 Eigenvalues --- 0.52121 0.53260 0.53936 0.55211 0.58592 Eigenvalues --- 0.63191 0.65665 1.22297 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.33885924D-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=T Rises=F RFO-DIIS coefs: 0.73815 0.26185 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005496 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 3.29386 -0.00000 0.00000 -0.00000 -0.00000 3.29386 R2 3.23651 0.00000 -0.00000 0.00000 0.00000 3.23651 R3 2.57217 -0.00000 0.00000 -0.00000 -0.00000 2.57216 R4 2.54597 0.00000 0.00000 0.00000 0.00000 2.54597 R5 2.66381 -0.00000 0.00000 -0.00000 0.00000 2.66381 R6 1.84002 -0.00000 0.00000 -0.00000 0.00000 1.84002 R7 2.56749 -0.00000 -0.00000 0.00000 -0.00000 2.56749 R8 2.55077 -0.00000 -0.00000 -0.00000 -0.00000 2.55077 R9 2.73146 0.00000 0.00000 0.00000 0.00001 2.73147 R10 2.50707 -0.00000 0.00000 -0.00000 -0.00000 2.50707 R11 2.56883 0.00000 -0.00000 0.00000 0.00000 2.56883 R12 2.49930 0.00000 0.00000 -0.00000 0.00000 2.49930 R13 2.46988 0.00000 0.00000 0.00000 0.00000 2.46989 R14 2.60580 0.00000 0.00000 -0.00000 -0.00000 2.60580 R15 2.20930 0.00000 0.00000 -0.00000 0.00000 2.20930 R16 2.04357 -0.00000 -0.00000 0.00000 -0.00000 2.04357 R17 2.04447 -0.00000 -0.00000 0.00000 0.00000 2.04447 R18 2.93197 0.00000 0.00001 -0.00001 -0.00000 2.93196 R19 2.06372 0.00000 -0.00000 0.00000 0.00000 2.06372 R20 2.06478 0.00000 0.00000 -0.00000 -0.00000 2.06478 R21 2.95539 -0.00000 -0.00001 0.00000 -0.00000 2.95539 R22 2.87126 0.00001 0.00000 0.00001 0.00001 2.87127 R23 2.88751 0.00000 -0.00000 0.00000 0.00000 2.88751 R24 2.83495 0.00000 0.00000 0.00000 0.00000 2.83495 R25 2.06851 -0.00000 -0.00000 0.00000 0.00000 2.06851 R26 2.06448 0.00000 0.00000 -0.00000 0.00000 2.06448 R27 2.06420 0.00000 -0.00000 0.00000 0.00000 2.06420 R28 2.06555 0.00000 -0.00000 -0.00000 -0.00000 2.06555 R29 2.59902 -0.00000 -0.00000 -0.00000 -0.00000 2.59902 R30 2.04176 -0.00000 -0.00000 0.00000 -0.00000 2.04176 R31 2.76606 0.00000 0.00000 0.00000 0.00000 2.76606 R32 2.69102 -0.00000 -0.00000 0.00000 0.00000 2.69102 R33 2.65344 0.00000 -0.00000 -0.00000 -0.00000 2.65344 R34 2.65215 0.00000 0.00000 -0.00000 -0.00000 2.65215 R35 2.61437 0.00000 0.00000 -0.00000 0.00000 2.61437 R36 2.05137 -0.00000 -0.00000 0.00000 0.00000 2.05137 R37 2.65395 -0.00000 -0.00000 -0.00000 -0.00000 2.65395 R38 2.04982 -0.00000 -0.00000 -0.00000 -0.00000 2.04982 R39 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R40 2.61713 0.00000 0.00000 0.00000 0.00000 2.61713 R41 2.05003 -0.00000 -0.00000 0.00000 -0.00000 2.05003 R42 2.04950 -0.00000 -0.00000 0.00000 0.00000 2.04950 R43 2.63742 0.00000 0.00000 0.00000 0.00000 2.63742 R44 2.63633 -0.00000 -0.00000 -0.00000 -0.00000 2.63633 R45 2.62047 0.00000 -0.00000 0.00000 -0.00000 2.62047 R46 2.04571 -0.00000 -0.00000 -0.00000 -0.00000 2.04570 R47 2.62045 0.00000 -0.00000 -0.00000 -0.00000 2.62045 R48 2.62834 -0.00000 -0.00000 -0.00000 -0.00000 2.62834 R49 2.04797 0.00000 0.00000 -0.00000 -0.00000 2.04797 R50 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Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000229 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-1.096717D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890208 8.112773 6.732119 2 9 0 -1.804543 10.942014 2.998703 3 9 0 2.390441 9.355659 -0.058830 4 8 0 1.185094 8.323558 4.462991 5 7 0 1.088177 11.287369 4.955016 6 7 0 2.376734 11.056317 5.318596 7 7 0 2.210839 12.976337 4.105451 8 7 0 -0.462407 7.304586 6.528015 9 7 0 3.546593 3.960526 12.096738 10 6 0 2.997423 12.100519 4.785232 11 6 0 1.015730 12.423741 4.230173 12 6 0 0.042921 10.324514 5.218877 13 6 0 0.055992 9.133204 4.224969 14 6 0 -1.257012 8.303425 4.407584 15 6 0 -1.268439 7.080369 3.491724 16 6 0 -1.411590 7.880971 5.838740 17 6 0 -2.156523 7.385246 8.098026 18 6 0 -0.861039 7.018921 7.816786 19 6 0 2.795846 4.482790 11.368422 20 6 0 0.074322 6.371311 8.737781 21 6 0 -0.235880 6.212585 10.097999 22 6 0 0.649547 5.594332 10.962725 23 6 0 1.880368 5.118502 10.482067 24 6 0 2.203250 5.274653 9.125618 25 6 0 1.308062 5.893756 8.269250 26 6 0 0.169232 9.636435 2.795794 27 6 0 1.243692 9.255323 1.990709 28 6 0 1.343032 9.741256 0.695749 29 6 0 0.407484 10.607256 0.150144 30 6 0 -0.664843 11.000022 0.944077 31 6 0 -0.761376 10.512765 2.236978 32 1 0 4.063917 12.235827 4.902410 33 1 0 0.080897 12.802357 3.838739 34 1 0 1.030323 7.881865 5.316830 35 1 0 -2.099521 8.952936 4.149747 36 1 0 -2.713725 7.254835 9.014483 37 1 0 -1.176936 6.586178 10.489458 38 1 0 0.400691 5.479106 12.012205 39 1 0 3.153572 4.907513 8.752859 40 1 0 1.555816 6.009017 7.219687 41 1 0 1.997141 8.584551 2.383485 42 1 0 0.520872 10.966072 -0.866164 43 1 0 -1.422445 11.682054 0.575404 44 1 0 -0.911203 10.853966 5.174668 45 1 0 0.179737 9.945162 6.234367 46 1 0 -0.405330 6.443562 3.699141 47 1 0 -2.177024 6.492911 3.641884 48 1 0 -1.227058 7.384060 2.442533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.808500 0.000000 3 F 8.691778 5.427976 0.000000 4 O 4.669203 4.235373 4.792177 0.000000 5 N 5.391076 3.509168 5.528657 3.005937 0.000000 6 N 6.197029 4.783100 5.639960 3.101619 1.358659 7 N 7.521590 4.635370 5.521124 4.777901 2.198806 8 N 2.566913 5.242925 7.465398 2.831411 4.554250 9 N 9.351615 12.655042 13.349232 9.104220 10.522862 10 C 7.372698 5.252875 5.600680 4.201643 2.082129 11 C 6.332498 3.415548 5.449634 4.110278 1.349811 12 C 3.973027 2.953575 5.856938 2.424819 1.445431 13 C 4.000897 2.870037 4.883654 1.409628 2.497758 14 C 2.847304 3.040870 5.861737 2.442817 3.834516 15 C 3.767778 3.929731 5.583080 2.916968 5.039217 16 C 1.743034 4.194069 7.170180 2.971757 4.316636 17 C 1.712685 6.227165 9.544198 5.025964 5.969351 18 C 2.547654 6.284488 8.835033 4.139648 5.496255 19 C 8.185554 11.529847 12.429453 8.064181 9.505273 20 C 3.980428 7.573538 9.573458 4.828966 6.285287 21 C 4.688851 8.673420 10.951605 6.182936 7.345531 22 C 6.063864 9.901814 11.775100 7.069798 8.288283 23 C 6.766548 10.173132 11.372080 6.854566 8.320504 24 C 6.302942 9.258536 10.052051 5.663264 7.402031 25 C 4.991220 7.934223 9.083680 4.517374 6.334316 26 C 5.213095 2.375183 3.627877 2.352693 2.869195 27 C 6.393396 3.626667 2.350684 2.642687 3.597292 28 C 7.550499 4.080766 1.347272 4.028265 4.538367 29 C 7.773005 3.622073 2.354206 4.941720 4.900275 30 C 6.840313 2.350270 3.611719 4.792544 4.386716 31 C 5.522515 1.361131 4.067380 3.679198 3.377660 32 H 8.288985 6.303720 5.975768 4.877147 3.123679 33 H 6.260296 2.778744 5.692519 4.654952 2.134450 34 H 4.174557 4.772284 5.737570 0.973698 3.425159 35 H 2.828375 2.316969 6.167177 3.359008 4.032301 36 H 2.444666 7.114177 10.620310 6.087614 6.869866 37 H 4.402657 8.687843 11.474432 6.701939 7.606706 38 H 6.756148 10.767992 12.833420 8.105359 9.165832 39 H 7.133327 9.700950 9.900214 5.826426 7.706622 40 H 4.942736 7.310485 8.054404 3.618551 5.762675 41 H 6.558915 4.515410 2.591176 2.247639 3.839819 42 H 8.804015 4.510580 2.596249 5.985312 5.857577 43 H 7.266307 2.562427 4.511372 5.761257 5.063596 44 H 3.722399 2.353856 6.366732 3.362128 2.057572 45 H 3.609705 3.924360 6.696197 2.603481 2.064829 46 H 4.261436 4.762823 5.515342 2.578236 5.222092 47 H 3.561199 4.510759 6.538528 3.915268 5.947493 48 H 4.658072 3.647170 4.819784 3.283806 5.187359 6 7 8 9 10 6 N 0.000000 7 N 2.277217 0.000000 8 N 4.857870 6.721891 0.000000 9 N 9.882410 12.121459 7.633184 0.000000 10 C 1.326684 1.359365 6.165118 10.955327 0.000000 11 C 2.215140 1.322575 5.802647 11.828530 2.083187 12 C 2.447889 3.601632 3.330039 10.004051 3.474380 13 C 3.206279 4.407643 2.986068 10.045180 4.215550 14 C 4.648921 5.826953 2.474935 10.052785 5.714958 15 C 5.694990 6.873462 3.149448 10.342351 6.713616 16 C 4.970389 6.487607 1.307007 8.894718 6.193049 17 C 6.461610 8.140934 2.311162 7.761697 7.731207 18 C 5.746711 7.661674 1.378928 6.862870 7.064041 19 C 8.943563 11.190770 6.481380 1.169113 10.070195 20 C 6.240289 8.345631 2.458077 5.399181 7.549237 21 C 7.289046 9.361913 3.740129 4.834649 8.564316 22 C 8.041931 10.195776 4.881400 3.513998 9.273856 23 C 7.884508 10.125020 5.089410 2.593140 9.080215 24 C 6.924677 9.193371 4.239563 3.515545 8.127860 25 C 6.041561 8.265300 2.856029 4.837155 7.315479 26 C 3.640558 4.127749 4.445892 11.407457 4.245967 27 C 3.949962 4.387876 5.225255 11.639160 4.356612 28 C 4.916161 4.779635 6.573606 12.971317 5.002699 29 C 5.549099 4.950666 7.234748 14.026908 5.515583 30 C 5.328299 4.708466 6.699074 13.844585 5.420124 31 C 4.431653 4.288874 5.366077 12.597829 4.810730 32 H 2.100248 2.148813 6.888203 10.977549 1.081411 33 H 3.241836 2.153615 6.144336 12.585053 3.145560 34 H 3.448184 5.367933 2.007103 8.226523 4.684988 35 H 5.082055 5.896518 3.324659 10.952508 6.024114 36 H 7.350077 9.004750 3.354614 7.716499 8.601421 37 H 7.703799 9.647108 4.088972 5.638185 8.965011 38 H 8.933892 11.045446 5.844113 3.494271 10.139787 39 H 7.085579 9.359117 4.875571 3.497538 8.216190 40 H 5.455575 7.659705 2.496023 5.652003 6.716487 41 H 3.855982 4.722141 4.986463 10.868749 4.373898 42 H 6.457835 5.622643 8.309464 15.042257 6.273639 43 H 6.109270 5.228495 7.451005 14.732769 6.118251 44 H 3.297300 3.923625 3.825057 10.738087 4.121032 45 H 2.626803 4.224415 2.733353 9.028787 3.832089 46 H 5.624947 7.048871 2.957557 9.607434 6.690252 47 H 6.661288 7.842388 3.453764 10.519379 7.715401 48 H 5.894449 6.771853 4.157183 11.300973 6.751255 11 12 13 14 15 11 C 0.000000 12 C 2.516077 0.000000 13 C 3.427646 1.551529 0.000000 14 C 4.708910 2.536301 1.563925 0.000000 15 C 5.857846 3.902205 2.550667 1.528004 0.000000 16 C 5.395936 2.910453 2.515183 1.500190 2.483937 17 C 7.099993 4.665442 4.790736 3.907881 4.701028 18 C 6.752639 4.300375 4.267586 3.664615 4.344642 19 C 10.825070 8.917469 8.953328 8.914941 9.236244 20 C 7.605043 5.292587 5.290922 4.925050 5.461399 21 C 8.635761 6.386825 6.565645 6.147775 6.742559 22 C 9.596988 7.465549 7.633694 7.344660 7.855116 23 C 9.654031 7.627578 7.654898 7.542296 7.913837 24 C 8.745573 6.740233 6.596628 6.588377 6.859592 25 C 7.683769 5.526027 5.330846 5.224803 5.556183 26 C 3.247010 2.522050 1.519409 2.531591 3.014082 27 C 3.886648 3.606395 2.533270 3.605678 3.646131 28 C 4.449157 4.742274 3.805469 4.754504 4.660213 29 C 4.507351 5.089685 4.347479 5.118982 5.139436 30 C 3.955973 4.385334 3.843028 4.429242 4.713652 31 C 3.283711 3.094196 2.554092 3.136617 3.689558 32 H 3.127086 4.463371 5.113576 6.634827 7.550021 33 H 1.081888 2.836534 3.689508 4.727999 5.889166 34 H 4.670083 2.636492 1.925443 2.497267 3.042649 35 H 4.664520 2.759407 2.164346 1.094608 2.151790 36 H 7.969696 5.606127 5.842864 4.944196 5.711406 37 H 8.835359 6.575882 6.873956 6.320169 7.015759 38 H 10.448266 8.351963 8.608850 8.279796 8.828853 39 H 9.028773 7.176983 6.924829 7.061649 7.207984 40 H 7.097716 4.991554 4.580213 4.591757 4.798116 41 H 4.371819 3.858224 2.731326 3.842593 3.762283 42 H 5.323752 6.137406 5.430944 6.169520 6.106678 43 H 4.455573 5.054903 4.690601 5.111566 5.450151 44 H 2.658822 1.092074 2.190529 2.685752 4.147283 45 H 3.295304 1.092633 2.170776 2.845467 4.222126 46 H 6.169599 4.191934 2.779117 2.164796 1.092476 47 H 6.761250 4.700664 3.506779 2.170410 1.092328 48 H 5.798632 4.238773 2.807632 2.169690 1.093042 16 17 18 19 20 16 C 0.000000 17 C 2.430029 0.000000 18 C 2.226859 1.375343 0.000000 19 C 7.734826 6.606490 5.693759 0.000000 20 C 3.590465 2.532591 1.463738 4.230069 0.000000 21 C 4.723038 3.010630 2.498986 3.714503 1.404141 22 C 5.977644 4.391800 3.769384 2.450860 2.425894 23 C 6.326825 5.207521 4.269734 1.424027 2.806042 24 C 5.537466 4.951583 3.761034 2.451202 2.425987 25 C 4.153662 3.775872 2.485099 3.716073 1.403458 26 C 3.852294 6.212137 5.755275 10.341620 6.780652 27 C 4.873059 7.235880 6.585936 10.636153 7.430203 28 C 6.123640 8.520057 7.935881 11.986163 8.811381 29 C 6.565195 8.951218 8.559363 13.002428 9.581322 30 C 5.851824 8.152956 7.944922 12.771752 9.094677 31 C 4.507971 6.788202 6.584158 11.506420 7.753093 32 H 7.058517 8.510815 7.743700 10.174817 8.063466 33 H 5.517931 7.245182 7.082389 11.544794 8.084491 34 H 2.497065 4.258835 3.251416 7.161882 3.859873 35 H 2.115433 4.248506 4.326827 9.800822 5.695650 36 H 3.488975 1.080452 2.218689 6.601563 2.937751 37 H 4.833293 2.705004 2.725845 4.580373 2.163374 38 H 6.867677 5.049110 4.643763 2.672802 3.409458 39 H 6.178531 5.896192 4.631563 2.673860 3.409504 40 H 3.770507 4.055483 2.686563 4.591193 2.151904 41 H 4.904413 7.165699 6.335705 9.909162 6.998053 42 H 7.629417 10.017358 9.637599 14.031877 10.655843 43 H 6.492384 8.694323 8.631199 13.642310 9.852344 44 H 3.087082 4.704132 4.657346 9.627912 5.810441 45 H 2.636233 3.935036 3.485707 7.939777 4.364700 46 H 2.767054 4.827383 4.182548 8.538737 5.061933 47 H 2.709018 4.544655 4.408891 9.405819 5.572388 48 H 3.437324 5.731361 5.399064 10.211396 6.507641 21 22 23 24 25 21 C 0.000000 22 C 1.383463 0.000000 23 C 2.413097 1.404410 0.000000 24 C 2.788297 2.427169 1.403065 0.000000 25 C 2.414484 2.788925 2.413527 1.384924 0.000000 26 C 8.075212 9.125133 9.078463 7.951669 6.727800 27 C 8.784961 9.708395 9.466879 8.226385 7.122103 28 C 10.165963 11.094535 10.836541 9.578790 8.494846 29 C 10.894350 11.920567 11.791711 10.593421 9.431225 30 C 10.339142 11.459599 11.491024 10.389582 9.144641 31 C 8.975708 10.115352 10.200901 9.147687 7.874396 32 H 9.042226 9.617422 9.303590 8.351977 7.691048 33 H 9.094162 10.150377 10.315694 9.440434 8.298441 34 H 5.220091 6.103600 5.919327 4.762371 3.570225 35 H 6.809140 8.078012 8.404802 7.536770 6.159587 36 H 2.898277 4.226644 5.274791 5.301897 4.310763 37 H 1.085540 2.131615 3.391348 3.873734 3.403525 38 H 2.146485 1.084719 2.158889 3.409312 3.873625 39 H 3.873112 3.409599 2.157712 1.084828 2.147664 40 H 3.396512 3.873451 3.397275 2.142670 1.084550 41 H 8.374147 9.184813 8.809891 7.513606 6.508260 42 H 11.974189 12.992104 12.838406 11.621461 10.478733 43 H 11.045489 12.216790 12.334130 11.283023 10.007763 44 H 6.799828 7.975042 8.298006 7.512560 6.253420 45 H 5.388184 6.442656 6.650696 5.853853 4.672019 46 H 6.405267 7.388749 7.279305 6.133325 4.911608 47 H 6.747447 7.898840 8.070908 7.123363 5.823859 48 H 7.807749 8.906090 8.911956 7.802578 6.526750 26 27 28 29 30 26 C 0.000000 27 C 1.395662 0.000000 28 C 2.408109 1.386695 0.000000 29 C 2.828201 2.432005 1.386684 0.000000 30 C 2.446203 2.789609 2.382797 1.390855 0.000000 31 C 1.395084 2.379518 2.720137 2.393750 1.385039 32 H 5.134515 5.031409 5.596615 6.213355 6.289418 33 H 3.334456 4.165184 4.565272 4.304749 3.490502 34 H 3.189923 3.604856 4.990943 5.874549 5.631825 35 H 2.729029 3.991235 4.939911 5.001867 4.065118 36 H 7.256414 8.306413 9.583367 9.977834 9.129940 37 H 8.385027 9.231061 10.593464 11.206286 10.528939 38 H 10.113317 10.742479 12.129143 12.923098 12.414481 39 H 8.170411 8.263036 9.568707 10.678707 10.614897 40 H 5.886561 6.162640 7.519086 8.511222 8.320140 41 H 2.148886 1.082540 2.148087 3.406780 3.872021 42 H 3.911717 3.407471 2.148417 1.083738 2.164265 43 H 3.412935 3.873035 3.380687 2.164412 1.083997 44 H 2.882492 4.163751 5.136187 5.200542 4.240274 45 H 3.452420 4.429053 5.663137 6.124378 5.460147 46 H 3.367580 3.680219 4.790817 5.531039 5.330953 47 H 4.012795 4.696658 5.623367 5.983290 5.466160 48 H 2.673501 3.132151 3.900384 4.279692 3.954319 31 32 33 34 35 31 C 0.000000 32 H 5.775545 0.000000 33 H 2.918440 4.161346 0.000000 34 H 4.429142 5.322727 5.224691 0.000000 35 H 2.807558 7.023664 4.434973 3.507877 0.000000 36 H 7.769192 9.362471 8.085372 5.299406 5.189071 37 H 9.148453 9.518412 9.189944 5.771211 6.829688 38 H 11.056364 10.470038 10.978972 7.141270 8.951916 39 H 9.444701 8.328197 9.793797 5.016100 8.071498 40 H 7.104964 7.101656 7.730179 2.721134 5.608269 41 H 3.368811 4.893707 4.855887 3.167494 4.476386 42 H 3.388088 6.887808 5.069678 6.928296 6.006541 43 H 2.136604 7.009267 3.763572 6.552757 4.547795 44 H 2.961231 5.170637 2.562264 3.552902 2.465052 45 H 4.145718 4.701926 3.729928 2.412999 3.244252 46 H 4.338560 7.414335 6.378885 2.597447 3.061093 47 H 4.487432 8.574343 6.704183 3.875786 2.513096 48 H 3.169843 7.588481 5.746136 3.688517 2.477326 36 37 38 39 40 36 H 0.000000 37 H 2.232571 0.000000 38 H 4.673236 2.456273 0.000000 39 H 6.324835 4.958527 4.304464 0.000000 40 H 4.796075 4.300285 4.958160 2.473207 0.000000 41 H 8.241999 8.931688 10.242300 7.444923 5.496999 42 H 11.039162 12.288864 13.999059 11.668884 9.540676 43 H 9.616950 11.149739 13.137763 11.563092 9.230378 44 H 5.563004 6.821408 8.795573 8.042770 5.808770 45 H 4.831049 5.588303 7.306018 6.369019 4.284587 46 H 5.851471 6.835504 8.407549 6.369089 4.053290 47 H 5.452834 6.920849 8.816728 7.553199 5.193161 48 H 6.739244 8.086539 9.892271 8.071147 5.697045 41 42 43 44 45 41 H 0.000000 42 H 4.290831 0.000000 43 H 4.955527 2.523338 0.000000 44 H 4.625950 6.209272 4.701098 0.000000 45 H 4.470292 7.181655 6.132507 1.771732 0.000000 46 H 3.476586 6.492531 6.183369 4.678114 4.362439 47 H 4.835512 6.900022 6.074528 4.792758 4.918671 48 H 3.440948 5.180111 4.690106 4.427705 4.787099 46 47 48 46 H 0.000000 47 H 1.773306 0.000000 48 H 1.771676 1.770600 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): 0.2419970 0.0696854 0.0645653 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 3124.6406378482 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-12668.chk" B after Tr= 0.000029 0.000001 -0.000012 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1659. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2785 396. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1659. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2785 396. Error on total polarization charges = 0.00862 SCF Done: E(RM06L) = -1795.28593495 A.U. after 5 cycles NFock= 5 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 0.000000664 -0.000000376 0.000001266 2 9 -0.000001397 0.000000202 0.000000624 3 9 -0.000002912 0.000000949 -0.000000587 4 8 -0.000001319 -0.000000710 -0.000001030 5 7 -0.000000809 0.000000923 -0.000000084 6 7 0.000000234 0.000000857 -0.000002933 7 7 -0.000000722 0.000000947 -0.000000472 8 7 0.000001197 -0.000000749 0.000001033 9 7 0.000003741 -0.000000583 -0.000001930 10 6 0.000000214 -0.000000109 0.000001163 11 6 -0.000001229 -0.000000026 0.000000828 12 6 -0.000001604 -0.000000521 0.000001672 13 6 0.000000026 0.000000555 0.000001419 14 6 -0.000000873 -0.000000587 0.000000642 15 6 -0.000000763 -0.000000089 0.000000167 16 6 -0.000000179 0.000000264 0.000000340 17 6 0.000001487 -0.000001011 0.000001277 18 6 0.000001028 0.000000228 -0.000000187 19 6 0.000002697 -0.000000523 -0.000001788 20 6 0.000001628 -0.000000421 0.000000019 21 6 0.000002325 -0.000000783 0.000000230 22 6 0.000002498 -0.000000561 -0.000000230 23 6 0.000002842 -0.000000470 -0.000001310 24 6 0.000002246 -0.000000348 -0.000001418 25 6 0.000001780 -0.000000282 -0.000000873 26 6 -0.000001139 0.000000228 -0.000000614 27 6 -0.000002363 0.000000634 0.000000125 28 6 -0.000001370 0.000000315 -0.000000556 29 6 -0.000003153 0.000001157 0.000000413 30 6 -0.000002037 0.000000416 0.000000159 31 6 -0.000001904 0.000000080 0.000001404 32 1 -0.000000426 0.000000541 -0.000001470 33 1 -0.000001142 -0.000000464 0.000000340 34 1 -0.000000108 0.000000593 -0.000000648 35 1 -0.000000231 -0.000000127 0.000001147 36 1 0.000001687 -0.000000636 0.000001115 37 1 0.000002542 -0.000000940 0.000000378 38 1 0.000003261 -0.000000822 -0.000000421 39 1 0.000001861 -0.000000156 -0.000001810 40 1 0.000001082 -0.000000232 -0.000000762 41 1 -0.000001229 0.000000458 -0.000000987 42 1 -0.000003175 0.000000847 0.000000182 43 1 -0.000002585 0.000000507 0.000001294 44 1 0.000000187 -0.000000113 0.000000794 45 1 -0.000000155 0.000000397 0.000000450 46 1 -0.000000467 0.000000201 0.000000209 47 1 -0.000000570 0.000000057 0.000000857 48 1 -0.000001366 0.000000280 0.000000560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003741 RMS 0.000001223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001590 RMS 0.000000311 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 10 11 12 13 14 15 16 17 18 20 19 21 22 23 24 25 26 27 28 29 30 31 32 33 DE= -1.18D-09 DEPred=-1.10D-09 R= 1.07D+00 Trust test= 1.07D+00 RLast= 2.89D-04 DXMaxT set to 1.08D-01 ITU= 0 0 0 0 0 0 0 1 1 1 -1 0 -1 -1 1 1 1 -1 1 1 ITU= -1 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00190 0.00255 0.00360 0.00401 0.00745 Eigenvalues --- 0.00871 0.01124 0.01219 0.01445 0.01604 Eigenvalues --- 0.01689 0.01819 0.01901 0.02019 0.02047 Eigenvalues --- 0.02093 0.02123 0.02131 0.02151 0.02174 Eigenvalues --- 0.02179 0.02203 0.02209 0.02217 0.02229 Eigenvalues --- 0.02234 0.02248 0.02258 0.02264 0.02325 Eigenvalues --- 0.02404 0.02475 0.02977 0.03529 0.04315 Eigenvalues --- 0.04633 0.04903 0.05084 0.05473 0.05560 Eigenvalues --- 0.05632 0.06003 0.06107 0.06800 0.07110 Eigenvalues --- 0.07443 0.07716 0.08433 0.09607 0.12493 Eigenvalues --- 0.15288 0.15670 0.15850 0.15943 0.15996 Eigenvalues --- 0.15997 0.16000 0.16001 0.16003 0.16009 Eigenvalues --- 0.16023 0.16030 0.16126 0.16343 0.16755 Eigenvalues --- 0.19036 0.19511 0.20237 0.22033 0.22371 Eigenvalues --- 0.22880 0.22914 0.23307 0.23633 0.23785 Eigenvalues --- 0.23937 0.24524 0.24673 0.24978 0.25000 Eigenvalues --- 0.25045 0.25267 0.25413 0.25938 0.26309 Eigenvalues --- 0.29391 0.29553 0.29922 0.30188 0.32087 Eigenvalues --- 0.33123 0.33736 0.34383 0.34493 0.34536 Eigenvalues --- 0.34579 0.34772 0.35186 0.35305 0.35393 Eigenvalues --- 0.35442 0.35463 0.35506 0.35542 0.35591 Eigenvalues --- 0.35839 0.35944 0.36229 0.36710 0.37883 Eigenvalues --- 0.38839 0.39678 0.41457 0.41879 0.42276 Eigenvalues --- 0.43317 0.43852 0.45120 0.45284 0.46058 Eigenvalues --- 0.46489 0.46701 0.46898 0.47138 0.47723 Eigenvalues --- 0.47995 0.49069 0.49393 0.50905 0.51379 Eigenvalues --- 0.52070 0.53180 0.53761 0.55224 0.58204 Eigenvalues --- 0.62836 0.65935 1.22324 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-9.93785962D-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= 1.89552866D-03 Quartic linear search produced a step of -0.01754. Iteration 1 RMS(Cart)= 0.00001901 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 3.29386 -0.00000 0.00000 -0.00000 -0.00000 3.29386 R2 3.23651 0.00000 -0.00000 0.00000 0.00000 3.23651 R3 2.57216 -0.00000 0.00000 -0.00000 -0.00000 2.57216 R4 2.54597 -0.00000 -0.00000 -0.00000 -0.00000 2.54597 R5 2.66381 -0.00000 -0.00000 -0.00000 -0.00000 2.66381 R6 1.84002 -0.00000 -0.00000 -0.00000 -0.00000 1.84002 R7 2.56749 0.00000 0.00000 0.00000 0.00000 2.56750 R8 2.55077 -0.00000 0.00000 -0.00000 -0.00000 2.55077 R9 2.73147 0.00000 -0.00000 0.00000 0.00000 2.73147 R10 2.50707 -0.00000 0.00000 -0.00000 -0.00000 2.50707 R11 2.56883 0.00000 -0.00000 0.00000 0.00000 2.56883 R12 2.49930 0.00000 -0.00000 0.00000 0.00000 2.49931 R13 2.46989 0.00000 -0.00000 0.00000 0.00000 2.46989 R14 2.60580 -0.00000 0.00000 -0.00000 -0.00000 2.60580 R15 2.20930 0.00000 -0.00000 0.00000 0.00000 2.20930 R16 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 R17 2.04447 -0.00000 -0.00000 -0.00000 -0.00000 2.04447 R18 2.93196 0.00000 0.00000 0.00000 0.00000 2.93197 R19 2.06372 -0.00000 -0.00000 -0.00000 -0.00000 2.06372 R20 2.06478 -0.00000 0.00000 -0.00000 -0.00000 2.06478 R21 2.95539 -0.00000 0.00000 -0.00000 0.00000 2.95539 R22 2.87127 0.00000 -0.00000 0.00000 0.00000 2.87127 R23 2.88751 0.00000 -0.00000 0.00000 0.00000 2.88751 R24 2.83495 0.00000 -0.00000 0.00000 0.00000 2.83495 R25 2.06851 -0.00000 -0.00000 -0.00000 -0.00000 2.06851 R26 2.06448 0.00000 -0.00000 0.00000 0.00000 2.06448 R27 2.06420 -0.00000 -0.00000 -0.00000 -0.00000 2.06420 R28 2.06555 0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59902 -0.00000 0.00000 -0.00000 -0.00000 2.59902 R30 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R31 2.76606 0.00000 -0.00000 0.00000 0.00000 2.76606 R32 2.69102 -0.00000 -0.00000 0.00000 0.00000 2.69102 R33 2.65344 0.00000 0.00000 0.00000 0.00000 2.65344 R34 2.65215 0.00000 0.00000 0.00000 0.00000 2.65215 R35 2.61437 -0.00000 -0.00000 0.00000 0.00000 2.61437 R36 2.05137 -0.00000 -0.00000 -0.00000 -0.00000 2.05137 R37 2.65395 0.00000 0.00000 0.00000 0.00000 2.65395 R38 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R39 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R40 2.61713 -0.00000 -0.00000 0.00000 0.00000 2.61713 R41 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R42 2.04950 -0.00000 -0.00000 -0.00000 -0.00000 2.04950 R43 2.63742 -0.00000 -0.00000 -0.00000 -0.00000 2.63742 R44 2.63633 0.00000 0.00000 0.00000 0.00000 2.63633 R45 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R46 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 R47 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62834 -0.00000 0.00000 -0.00000 -0.00000 2.62833 R49 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R50 2.61734 0.00000 -0.00000 0.00000 0.00000 2.61734 R51 2.04846 0.00000 -0.00000 0.00000 0.00000 2.04846 A1 1.55967 0.00000 -0.00000 0.00000 0.00000 1.55967 A2 1.85594 -0.00000 0.00000 -0.00000 -0.00000 1.85594 A3 1.91535 -0.00000 -0.00000 -0.00000 -0.00000 1.91534 A4 2.12199 0.00000 -0.00000 0.00000 0.00000 2.12199 A5 2.23956 0.00000 0.00000 -0.00000 -0.00000 2.23956 A6 1.77448 0.00000 0.00000 0.00000 0.00000 1.77448 A7 1.77881 0.00000 0.00000 -0.00000 -0.00000 1.77881 A8 1.95444 -0.00000 -0.00000 0.00000 0.00000 1.95444 A9 2.02353 -0.00000 -0.00000 -0.00000 -0.00000 2.02353 A10 2.11334 0.00000 0.00000 0.00000 0.00000 2.11334 A11 2.14627 0.00000 0.00000 -0.00000 -0.00000 2.14627 A12 1.93252 0.00000 -0.00000 0.00000 0.00000 1.93253 A13 2.13564 -0.00000 0.00000 -0.00000 -0.00000 2.13564 A14 2.21487 0.00000 0.00000 0.00000 0.00000 2.21487 A15 1.96974 0.00000 -0.00000 0.00000 0.00000 1.96974 A16 1.87702 -0.00000 0.00000 -0.00001 -0.00001 1.87701 A17 1.88640 -0.00000 -0.00000 0.00000 0.00000 1.88640 A18 1.93230 0.00000 0.00000 -0.00000 -0.00000 1.93230 A19 1.90470 0.00000 -0.00000 0.00001 0.00001 1.90470 A20 1.89162 -0.00000 -0.00000 -0.00000 -0.00000 1.89162 A21 1.91729 0.00000 -0.00000 0.00001 0.00001 1.91729 A22 1.92625 -0.00000 0.00000 -0.00001 -0.00001 1.92624 A23 1.86436 -0.00000 -0.00000 -0.00000 -0.00000 1.86435 A24 1.90235 0.00000 0.00000 0.00000 0.00000 1.90236 A25 1.92717 0.00000 -0.00000 0.00000 0.00000 1.92717 A26 1.92637 -0.00000 0.00000 -0.00000 -0.00000 1.92637 A27 1.94011 -0.00000 -0.00000 -0.00000 -0.00000 1.94011 A28 1.92550 0.00000 -0.00000 0.00000 0.00000 1.92550 A29 1.87954 0.00000 0.00000 -0.00000 -0.00000 1.87954 A30 1.92371 0.00000 0.00000 -0.00000 -0.00000 1.92371 A31 1.90499 0.00000 -0.00000 0.00000 0.00000 1.90499 A32 1.88862 0.00000 -0.00000 0.00000 0.00000 1.88862 A33 1.92502 -0.00000 0.00000 -0.00000 -0.00000 1.92502 A34 1.93296 0.00000 0.00000 0.00000 0.00000 1.93296 A35 1.93121 -0.00000 -0.00000 0.00000 0.00000 1.93121 A36 1.89396 0.00000 -0.00000 0.00000 0.00000 1.89396 A37 1.89050 0.00000 -0.00000 0.00000 0.00000 1.89050 A38 1.88901 -0.00000 0.00000 -0.00000 -0.00000 1.88901 A39 1.98713 -0.00000 0.00000 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0.00000 0.00429 D101 -3.12328 0.00000 0.00000 -0.00000 -0.00000 -3.12328 D102 0.01394 0.00000 0.00000 -0.00000 -0.00000 0.01394 D103 -0.00621 0.00000 -0.00000 0.00000 0.00000 -0.00621 D104 3.13101 0.00000 -0.00000 0.00000 0.00000 3.13101 D105 0.00809 -0.00000 -0.00000 0.00000 0.00000 0.00809 D106 3.12285 -0.00000 -0.00000 0.00000 0.00000 3.12286 D107 -3.10853 -0.00000 -0.00000 -0.00000 -0.00000 -3.10853 D108 0.00624 -0.00000 -0.00000 -0.00000 -0.00000 0.00624 D109 -3.14082 -0.00000 -0.00000 0.00000 0.00000 -3.14082 D110 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D111 0.00518 0.00000 0.00000 -0.00000 -0.00000 0.00518 D112 -3.13595 -0.00000 0.00000 -0.00000 -0.00000 -3.13595 D113 -3.13704 -0.00000 0.00000 -0.00000 -0.00000 -3.13704 D114 -0.00071 -0.00000 -0.00000 0.00000 0.00000 -0.00071 D115 0.00408 -0.00000 -0.00000 -0.00000 -0.00000 0.00408 D116 3.14041 0.00000 -0.00000 0.00000 0.00000 3.14042 D117 -0.00413 0.00000 -0.00000 0.00000 0.00000 -0.00413 D118 3.13174 0.00000 0.00000 0.00000 0.00000 3.13174 D119 -3.14040 0.00000 0.00000 -0.00000 -0.00000 -3.14040 D120 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D121 3.11405 0.00000 0.00000 -0.00000 -0.00000 3.11405 D122 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D123 -0.02194 0.00000 0.00000 -0.00000 0.00000 -0.02194 D124 -3.13704 0.00000 -0.00000 0.00000 0.00000 -3.13704 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-9.568846D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890221 8.112741 6.732108 2 9 0 -1.804534 10.942039 2.998702 3 9 0 2.390419 9.355624 -0.058843 4 8 0 1.185084 8.323547 4.462979 5 7 0 1.088194 11.287366 4.955018 6 7 0 2.376756 11.056305 5.318577 7 7 0 2.210849 12.976357 4.105487 8 7 0 -0.462405 7.304597 6.528018 9 7 0 3.546600 3.960550 12.096748 10 6 0 2.997440 12.100522 4.785238 11 6 0 1.015742 12.423753 4.230199 12 6 0 0.042933 10.324514 5.218881 13 6 0 0.055991 9.133208 4.224969 14 6 0 -1.257015 8.303432 4.407585 15 6 0 -1.268445 7.080378 3.491721 16 6 0 -1.411593 7.880973 5.838740 17 6 0 -2.156537 7.385210 8.098014 18 6 0 -0.861043 7.018914 7.816783 19 6 0 2.795852 4.482810 11.368430 20 6 0 0.074321 6.371310 8.737780 21 6 0 -0.235887 6.212574 10.097996 22 6 0 0.649542 5.594328 10.962725 23 6 0 1.880372 5.118514 10.482072 24 6 0 2.203259 5.274673 9.125625 25 6 0 1.308069 5.893769 8.269255 26 6 0 0.169227 9.636436 2.795792 27 6 0 1.243678 9.255310 1.990702 28 6 0 1.343019 9.741237 0.695740 29 6 0 0.407477 10.607246 0.150136 30 6 0 -0.664841 11.000025 0.944073 31 6 0 -0.761374 10.512774 2.236977 32 1 0 4.063936 12.235826 4.902407 33 1 0 0.080907 12.802372 3.838776 34 1 0 1.030315 7.881862 5.316822 35 1 0 -2.099522 8.952947 4.149749 36 1 0 -2.713745 7.254778 9.014465 37 1 0 -1.176950 6.586156 10.489450 38 1 0 0.400682 5.479096 12.012204 39 1 0 3.153587 4.907545 8.752871 40 1 0 1.555827 6.009036 7.219693 41 1 0 1.997122 8.584530 2.383474 42 1 0 0.520863 10.966056 -0.866174 43 1 0 -1.422439 11.682064 0.575402 44 1 0 -0.911185 10.853976 5.174673 45 1 0 0.179745 9.945163 6.234371 46 1 0 -0.405333 6.443574 3.699134 47 1 0 -2.177028 6.492919 3.641883 48 1 0 -1.227068 7.384072 2.442531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.808531 0.000000 3 F 8.691774 5.427976 0.000000 4 O 4.669208 4.235378 4.792170 0.000000 5 N 5.391111 3.509173 5.528672 3.005946 0.000000 6 N 6.197071 4.783101 5.639959 3.101627 1.358660 7 N 7.521624 4.635377 5.521195 4.777932 2.198807 8 N 2.566913 5.242935 7.465390 2.831407 4.554244 9 N 9.351616 12.655049 13.349231 9.104226 10.522846 10 C 7.372738 5.252880 5.600719 4.201669 2.082131 11 C 6.332529 3.415555 5.449681 4.110298 1.349810 12 C 3.973059 2.953585 5.856945 2.424823 1.445433 13 C 4.000909 2.870045 4.883653 1.409627 2.497761 14 C 2.847303 3.040884 5.861729 2.442810 3.834521 15 C 3.767764 3.929744 5.583057 2.916953 5.039219 16 C 1.743033 4.194085 7.170173 2.971754 4.316644 17 C 1.712686 6.227193 9.544195 5.025971 5.969382 18 C 2.547654 6.284504 8.835027 4.139650 5.496263 19 C 8.185555 11.529855 12.429451 8.064186 9.505258 20 C 3.980428 7.573551 9.573454 4.828970 6.285287 21 C 4.688851 8.673435 10.951604 6.182943 7.345538 22 C 6.063864 9.901827 11.775099 7.069805 8.288283 23 C 6.766549 10.173141 11.372077 6.854571 8.320493 24 C 6.302943 9.258543 10.052046 5.663266 7.402013 25 C 4.991221 7.934233 9.083674 4.517375 6.334303 26 C 5.213105 2.375185 3.627877 2.352691 2.869203 27 C 6.393397 3.626667 2.350683 2.642682 3.597304 28 C 7.550502 4.080766 1.347271 4.028260 4.538381 29 C 7.773013 3.622072 2.354206 4.941717 4.900289 30 C 6.840328 2.350268 3.611718 4.792542 4.386728 31 C 5.522532 1.361130 4.067381 3.679198 3.377668 32 H 8.289026 6.303723 5.975803 4.877173 3.123682 33 H 6.260321 2.778749 5.692570 4.654966 2.134448 34 H 4.174560 4.772288 5.737563 0.973698 3.425159 35 H 2.828380 2.316984 6.167168 3.359002 4.032307 36 H 2.444666 7.114208 10.620309 6.087623 6.869906 37 H 4.402655 8.687859 11.474430 6.701946 7.606720 38 H 6.756148 10.768005 12.833421 8.105367 9.165835 39 H 7.133329 9.700956 9.900208 5.826426 7.706597 40 H 4.942738 7.310493 8.054395 3.618548 5.762656 41 H 6.558913 4.515412 2.591173 2.247635 3.839832 42 H 8.804022 4.510578 2.596250 5.985309 5.857593 43 H 7.266325 2.562424 4.511372 5.761255 5.063606 44 H 3.722440 2.353864 6.366736 3.362130 2.057569 45 H 3.609738 3.924370 6.696206 2.603493 2.064832 46 H 4.261423 4.762832 5.515311 2.578214 5.222087 47 H 3.561174 4.510777 6.538503 3.915252 5.947497 48 H 4.658059 3.647180 4.819762 3.283794 5.187363 6 7 8 9 10 6 N 0.000000 7 N 2.277216 0.000000 8 N 4.857870 6.721891 0.000000 9 N 9.882402 12.121438 7.633186 0.000000 10 C 1.326683 1.359365 6.165120 10.955314 0.000000 11 C 2.215139 1.322576 5.802641 11.828510 2.083188 12 C 2.447894 3.601635 3.330031 10.004039 3.474386 13 C 3.206280 4.407663 2.986065 10.045180 4.215563 14 C 4.648925 5.826970 2.474937 10.052789 5.714972 15 C 5.694988 6.873483 3.149456 10.342364 6.713628 16 C 4.970402 6.487619 1.307008 8.894721 6.193063 17 C 6.461652 8.140962 2.311162 7.761697 7.731243 18 C 5.746730 7.661682 1.378928 6.862872 7.064056 19 C 8.943557 11.190752 6.481382 1.169113 10.070183 20 C 6.240299 8.345630 2.458078 5.399181 7.549244 21 C 7.289066 9.361915 3.740130 4.834650 8.564329 22 C 8.041944 10.195771 4.881401 3.513998 9.273862 23 C 7.884506 10.125006 5.089412 2.593140 9.080209 24 C 6.924665 9.193355 4.239566 3.515545 8.127846 25 C 6.041553 8.265291 2.856032 4.837155 7.315471 26 C 3.640557 4.127783 4.445890 11.407459 4.245987 27 C 3.949961 4.387930 5.225249 11.639162 4.356643 28 C 4.916161 4.779697 6.573602 12.971319 5.002732 29 C 5.549098 4.950721 7.234746 14.026909 5.515610 30 C 5.328298 4.708505 6.699075 13.844588 5.420143 31 C 4.431652 4.288903 5.366080 12.597832 4.810744 32 H 2.100249 2.148814 6.888207 10.977540 1.081411 33 H 3.241834 2.153616 6.144326 12.585029 3.145560 34 H 3.448187 5.367949 2.007098 8.226529 4.685003 35 H 5.082060 5.896532 3.324661 10.952512 6.024126 36 H 7.350129 9.004786 3.354613 7.716497 8.601466 37 H 7.703829 9.647116 4.088970 5.638186 8.965032 38 H 8.933911 11.045443 5.844114 3.494272 10.139796 39 H 7.085555 9.359095 4.875575 3.497538 8.216167 40 H 5.455556 7.659694 2.496027 5.652003 6.716474 41 H 3.855985 4.722198 4.986456 10.868752 4.373935 42 H 6.457835 5.622702 8.309463 15.042259 6.273668 43 H 6.109269 5.228526 7.451008 14.732771 6.118264 44 H 3.297302 3.923616 3.825054 10.738077 4.121030 45 H 2.626818 4.224414 2.733345 9.028774 3.832096 46 H 5.624936 7.048886 2.957567 9.607450 6.690258 47 H 6.661287 7.842409 3.453770 10.519390 7.715413 48 H 5.894445 6.771880 4.157190 11.300988 6.751270 11 12 13 14 15 11 C 0.000000 12 C 2.516078 0.000000 13 C 3.427658 1.551529 0.000000 14 C 4.708921 2.536305 1.563925 0.000000 15 C 5.857859 3.902206 2.550665 1.528005 0.000000 16 C 5.395944 2.910459 2.515185 1.500190 2.483937 17 C 7.100018 4.665468 4.790747 3.907882 4.701018 18 C 6.752643 4.300380 4.267589 3.664616 4.344643 19 C 10.825050 8.917457 8.953328 8.914946 9.236256 20 C 7.605039 5.292586 5.290924 4.925052 5.461404 21 C 8.635760 6.386827 6.565648 6.147777 6.742561 22 C 9.596981 7.465547 7.633697 7.344663 7.855121 23 C 9.654015 7.627569 7.654898 7.542300 7.913847 24 C 8.745555 6.740219 6.596626 6.588382 6.859605 25 C 7.683756 5.526016 5.330845 5.224808 5.556194 26 C 3.247036 2.522055 1.519410 2.531589 3.014075 27 C 3.886686 3.606400 2.533270 3.605671 3.646114 28 C 4.449202 4.742282 3.805470 4.754499 4.660196 29 C 4.507394 5.089695 4.347481 5.118980 5.139425 30 C 3.956006 4.385344 3.843031 4.429244 4.713648 31 C 3.283735 3.094204 2.554095 3.136621 3.689558 32 H 3.127086 4.463377 5.113589 6.634840 7.550031 33 H 1.081888 2.836531 3.689517 4.728006 5.889177 34 H 4.670090 2.636488 1.925439 2.497261 3.042642 35 H 4.664529 2.759412 2.164345 1.094608 2.151791 36 H 7.969728 5.606159 5.842876 4.944196 5.711393 37 H 8.835364 6.575891 6.873961 6.320168 7.015757 38 H 10.448261 8.351964 8.608854 8.279798 8.828857 39 H 9.028749 7.176964 6.924826 7.061655 7.208001 40 H 7.097701 4.991538 4.580211 4.591763 4.798131 41 H 4.371857 3.858229 2.731326 3.842584 3.762261 42 H 5.323796 6.137417 5.430947 6.169518 6.106665 43 H 4.455600 5.054913 4.690604 5.111569 5.450150 44 H 2.658811 1.092074 2.190527 2.685758 4.147288 45 H 3.295300 1.092633 2.170780 2.845472 4.222130 46 H 6.169605 4.191930 2.779110 2.164795 1.092476 47 H 6.761264 4.700668 3.506778 2.170411 1.092328 48 H 5.798649 4.238776 2.807633 2.169690 1.093042 16 17 18 19 20 16 C 0.000000 17 C 2.430029 0.000000 18 C 2.226860 1.375343 0.000000 19 C 7.734829 6.606489 5.693760 0.000000 20 C 3.590467 2.532591 1.463739 4.230069 0.000000 21 C 4.723039 3.010630 2.498987 3.714503 1.404142 22 C 5.977646 4.391800 3.769385 2.450860 2.425894 23 C 6.326828 5.207521 4.269735 1.424028 2.806042 24 C 5.537469 4.951582 3.761035 2.451202 2.425987 25 C 4.153666 3.775872 2.485100 3.716073 1.403459 26 C 3.852295 6.212146 5.755278 10.341622 6.780655 27 C 4.873055 7.235882 6.585934 10.636154 7.430203 28 C 6.123637 8.520060 7.935880 11.986163 8.811380 29 C 6.565196 8.951226 8.559366 13.002429 9.581324 30 C 5.851828 8.152970 7.944928 12.771755 9.094682 31 C 4.507977 6.788217 6.584165 11.506423 7.753099 32 H 7.058533 8.510856 7.743719 10.174810 8.063477 33 H 5.517933 7.245199 7.082386 11.544771 8.084481 34 H 2.497062 4.258840 3.251418 7.161888 3.859876 35 H 2.115435 4.248511 4.326829 9.800825 5.695653 36 H 3.488975 1.080451 2.218689 6.601562 2.937751 37 H 4.833292 2.705003 2.725844 4.580374 2.163373 38 H 6.867678 5.049110 4.643764 2.672802 3.409458 39 H 6.178535 5.896191 4.631564 2.673860 3.409504 40 H 3.770512 4.055483 2.686564 4.591192 2.151904 41 H 4.904406 7.165698 6.335701 9.909164 6.998051 42 H 7.629417 10.017365 9.637600 14.031878 10.655845 43 H 6.492391 8.694340 8.631207 13.642313 9.852350 44 H 3.087093 4.704164 4.657356 9.627903 5.810443 45 H 2.636241 3.935065 3.485714 7.939766 4.364699 46 H 2.767054 4.827374 4.182549 8.538752 5.061941 47 H 2.709016 4.544636 4.408887 9.405829 5.572390 48 H 3.437324 5.731353 5.399065 10.211410 6.507647 21 22 23 24 25 21 C 0.000000 22 C 1.383463 0.000000 23 C 2.413097 1.404410 0.000000 24 C 2.788297 2.427170 1.403065 0.000000 25 C 2.414484 2.788926 2.413527 1.384925 0.000000 26 C 8.075217 9.125138 9.078466 7.951669 6.727801 27 C 8.784962 9.708397 9.466880 8.226383 7.122101 28 C 10.165964 11.094537 10.836541 9.578788 8.494843 29 C 10.894355 11.920571 11.791713 10.593421 9.431225 30 C 10.339149 11.459605 11.491027 10.389584 9.144644 31 C 8.975716 10.115358 10.200905 9.147689 7.874400 32 H 9.042245 9.617434 9.303588 8.351966 7.691044 33 H 9.094154 10.150364 10.315674 9.440413 8.298425 34 H 5.220097 6.103607 5.919332 4.762374 3.570226 35 H 6.809142 8.078014 8.404805 7.536774 6.159591 36 H 2.898277 4.226643 5.274790 5.301896 4.310762 37 H 1.085540 2.131616 3.391348 3.873734 3.403525 38 H 2.146486 1.084719 2.158890 3.409312 3.873625 39 H 3.873113 3.409600 2.157712 1.084828 2.147664 40 H 3.396512 3.873451 3.397275 2.142670 1.084550 41 H 8.374148 9.184816 8.809892 7.513604 6.508257 42 H 11.974193 12.992109 12.838408 11.621461 10.478733 43 H 11.045498 12.216796 12.334134 11.283025 10.007767 44 H 6.799834 7.975043 8.298000 7.512550 6.253413 45 H 5.388188 6.442655 6.650687 5.853839 4.672008 46 H 6.405272 7.388757 7.279319 6.133342 4.911622 47 H 6.747446 7.898842 8.070916 7.123375 5.823869 48 H 7.807752 8.906097 8.911968 7.802593 6.526763 26 27 28 29 30 26 C 0.000000 27 C 1.395662 0.000000 28 C 2.408109 1.386695 0.000000 29 C 2.828202 2.432005 1.386684 0.000000 30 C 2.446203 2.789608 2.382796 1.390855 0.000000 31 C 1.395084 2.379517 2.720138 2.393751 1.385039 32 H 5.134532 5.031437 5.596643 6.213377 6.289432 33 H 3.334481 4.165221 4.565320 4.304799 3.490544 34 H 3.189921 3.604852 4.990938 5.874546 5.631823 35 H 2.729025 3.991227 4.939906 5.001865 4.065120 36 H 7.256426 8.306417 9.583371 9.977845 9.129956 37 H 8.385033 9.231063 10.593467 11.206292 10.528947 38 H 10.113322 10.742482 12.129147 12.923104 12.414488 39 H 8.170410 8.263034 9.568704 10.678705 10.614896 40 H 5.886560 6.162636 7.519081 8.511221 8.320141 41 H 2.148886 1.082540 2.148085 3.406779 3.872020 42 H 3.911718 3.407471 2.148417 1.083738 2.164265 43 H 3.412935 3.873034 3.380687 2.164412 1.083997 44 H 2.882493 4.163753 5.136191 5.200549 4.240282 45 H 3.452427 4.429061 5.663147 6.124388 5.460157 46 H 3.367569 3.680195 4.790793 5.531023 5.330943 47 H 4.012790 4.696641 5.623350 5.983281 5.466159 48 H 2.673495 3.132135 3.900366 4.279679 3.954313 31 32 33 34 35 31 C 0.000000 32 H 5.775556 0.000000 33 H 2.918468 4.161347 0.000000 34 H 4.429142 5.322744 5.224693 0.000000 35 H 2.807561 7.023675 4.434980 3.507872 0.000000 36 H 7.769210 9.362522 8.085396 5.299413 5.189076 37 H 9.148461 9.518440 9.189941 5.771218 6.829688 38 H 11.056371 10.470055 10.978959 7.141278 8.951919 39 H 9.444701 8.328175 9.793772 5.016101 8.071503 40 H 7.104966 7.101644 7.730162 2.721132 5.608274 41 H 3.368811 4.893742 4.855922 3.167490 4.476377 42 H 3.388089 6.887831 5.069731 6.928293 6.006539 43 H 2.136604 7.009275 3.763608 6.552755 4.547799 44 H 2.961236 5.170636 2.562248 3.552899 2.465060 45 H 4.145727 4.701936 3.729918 2.413002 3.244257 46 H 4.338555 7.414339 6.378891 2.597436 3.061092 47 H 4.487435 8.574354 6.704196 3.875776 2.513101 48 H 3.169842 7.588494 5.746153 3.688513 2.477325 36 37 38 39 40 36 H 0.000000 37 H 2.232572 0.000000 38 H 4.673236 2.456274 0.000000 39 H 6.324834 4.958527 4.304464 0.000000 40 H 4.796073 4.300284 4.958160 2.473207 0.000000 41 H 8.241999 8.931690 10.242304 7.444921 5.496993 42 H 11.039171 12.288869 13.999064 11.668882 9.540674 43 H 9.616970 11.149748 13.137770 11.563092 9.230380 44 H 5.563043 6.821420 8.795576 8.042755 5.808761 45 H 4.831085 5.588313 7.306019 6.369000 4.284572 46 H 5.851458 6.835504 8.407556 6.369109 4.053308 47 H 5.452810 6.920840 8.816728 7.553216 5.193176 48 H 6.739231 8.086538 9.892277 8.071166 5.697062 41 42 43 44 45 41 H 0.000000 42 H 4.290830 0.000000 43 H 4.955526 2.523337 0.000000 44 H 4.625951 6.209280 4.701106 0.000000 45 H 4.470301 7.181667 6.132516 1.771731 0.000000 46 H 3.476557 6.492513 6.183364 4.678114 4.362439 47 H 4.835490 6.900011 6.074532 4.792768 4.918676 48 H 3.440929 5.180096 4.690103 4.427709 4.787104 46 47 48 46 H 0.000000 47 H 1.773307 0.000000 48 H 1.771677 1.770600 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): 0.2419955 0.0696853 0.0645653 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 3124.6381778245 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-12668.chk" B after Tr= 0.000005 -0.000008 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1120. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2764 2696. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1120. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 2905 2745. Error on total polarization charges = 0.00862 SCF Done: E(RM06L) = -1795.28593495 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000488 -0.000000625 0.000001465 2 9 -0.000001412 -0.000000143 0.000001296 3 9 -0.000002604 0.000000905 -0.000000793 4 8 -0.000000203 -0.000000004 -0.000000338 5 7 0.000000421 0.000000101 -0.000001184 6 7 -0.000000397 0.000000169 -0.000000767 7 7 -0.000000970 0.000000055 -0.000001186 8 7 0.000000784 -0.000000131 0.000000277 9 7 0.000003748 -0.000000436 -0.000001950 10 6 -0.000000682 0.000000074 0.000000036 11 6 -0.000001395 0.000001101 0.000001494 12 6 -0.000000671 -0.000000107 0.000000479 13 6 -0.000000421 -0.000000151 0.000000231 14 6 -0.000000752 0.000000018 0.000000629 15 6 -0.000000848 -0.000000074 0.000000438 16 6 0.000000405 -0.000000246 0.000000714 17 6 0.000001402 -0.000000431 0.000001149 18 6 0.000001039 -0.000000541 0.000000059 19 6 0.000002546 -0.000000716 -0.000001862 20 6 0.000001701 -0.000000429 -0.000000213 21 6 0.000002267 -0.000000709 0.000000049 22 6 0.000002722 -0.000000589 -0.000000346 23 6 0.000002772 -0.000000395 -0.000001162 24 6 0.000002145 -0.000000320 -0.000001383 25 6 0.000001621 -0.000000154 -0.000000768 26 6 -0.000001375 0.000000901 0.000000149 27 6 -0.000001857 0.000000571 -0.000000308 28 6 -0.000002092 0.000000490 -0.000000337 29 6 -0.000002943 0.000000863 0.000000316 30 6 -0.000002191 0.000000504 0.000000543 31 6 -0.000001497 0.000000281 0.000000993 32 1 -0.000000640 0.000000508 -0.000001243 33 1 -0.000001184 -0.000000048 0.000000537 34 1 0.000000201 0.000000147 -0.000000132 35 1 -0.000000727 -0.000000123 0.000001292 36 1 0.000001685 -0.000000579 0.000001213 37 1 0.000002550 -0.000000918 0.000000493 38 1 0.000003250 -0.000000817 -0.000000449 39 1 0.000001833 -0.000000140 -0.000001825 40 1 0.000001118 -0.000000173 -0.000000865 41 1 -0.000001330 0.000000528 -0.000000844 42 1 -0.000003125 0.000000854 0.000000210 43 1 -0.000002531 0.000000460 0.000001265 44 1 -0.000000268 -0.000000209 0.000000787 45 1 0.000000052 0.000000111 0.000000269 46 1 -0.000000676 0.000000196 0.000000080 47 1 -0.000000628 0.000000060 0.000000883 48 1 -0.000001334 0.000000310 0.000000609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003748 RMS 0.000001158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000499 RMS 0.000000135 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 10 11 12 13 14 15 16 17 18 20 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 DE= -1.15D-10 DEPred=-9.57D-11 R= 1.20D+00 Trust test= 1.20D+00 RLast= 1.03D-04 DXMaxT set to 1.08D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 -1 0 -1 -1 1 1 1 -1 1 ITU= 1 -1 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00185 0.00249 0.00361 0.00394 0.00706 Eigenvalues --- 0.00787 0.01101 0.01132 0.01371 0.01629 Eigenvalues --- 0.01649 0.01818 0.01904 0.02019 0.02042 Eigenvalues --- 0.02048 0.02122 0.02131 0.02153 0.02174 Eigenvalues --- 0.02182 0.02196 0.02209 0.02215 0.02229 Eigenvalues --- 0.02234 0.02244 0.02258 0.02263 0.02345 Eigenvalues --- 0.02407 0.02475 0.03484 0.03570 0.04356 Eigenvalues --- 0.04646 0.04974 0.05185 0.05506 0.05567 Eigenvalues --- 0.05632 0.06004 0.06064 0.06775 0.07167 Eigenvalues --- 0.07664 0.07957 0.08758 0.09563 0.12495 Eigenvalues --- 0.15301 0.15682 0.15708 0.15923 0.15996 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16010 Eigenvalues --- 0.16019 0.16038 0.16115 0.16420 0.16735 Eigenvalues --- 0.19043 0.19608 0.20459 0.22032 0.22348 Eigenvalues --- 0.22875 0.22989 0.23375 0.23742 0.23793 Eigenvalues --- 0.23979 0.24625 0.24730 0.24966 0.25002 Eigenvalues --- 0.25053 0.25337 0.25506 0.25943 0.26543 Eigenvalues --- 0.29322 0.29554 0.29948 0.30228 0.32363 Eigenvalues --- 0.33251 0.33749 0.34371 0.34496 0.34537 Eigenvalues --- 0.34608 0.34768 0.35192 0.35294 0.35393 Eigenvalues --- 0.35443 0.35457 0.35504 0.35537 0.35625 Eigenvalues --- 0.35842 0.35946 0.36340 0.36681 0.37858 Eigenvalues --- 0.38747 0.39157 0.41451 0.41883 0.42276 Eigenvalues --- 0.43364 0.43921 0.45177 0.45483 0.46125 Eigenvalues --- 0.46530 0.46710 0.46871 0.47129 0.47671 Eigenvalues --- 0.47987 0.49106 0.49276 0.51270 0.51764 Eigenvalues --- 0.52609 0.53088 0.53626 0.55333 0.57928 Eigenvalues --- 0.63053 0.66103 1.22311 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-2.72149422D-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= 1.84664117D-03 Quartic linear search produced a step of -0.02364. Iteration 1 RMS(Cart)= 0.00002038 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 3.29386 0.00000 0.00000 -0.00000 -0.00000 3.29385 R2 3.23651 -0.00000 -0.00000 -0.00000 -0.00000 3.23651 R3 2.57216 -0.00000 0.00000 -0.00000 -0.00000 2.57216 R4 2.54597 -0.00000 0.00000 -0.00000 -0.00000 2.54597 R5 2.66381 0.00000 0.00000 -0.00000 -0.00000 2.66381 R6 1.84002 0.00000 0.00000 -0.00000 -0.00000 1.84002 R7 2.56750 -0.00000 -0.00000 0.00000 0.00000 2.56750 R8 2.55077 -0.00000 0.00000 -0.00000 -0.00000 2.55077 R9 2.73147 0.00000 -0.00000 0.00000 0.00000 2.73147 R10 2.50707 -0.00000 0.00000 -0.00000 -0.00000 2.50707 R11 2.56883 0.00000 -0.00000 0.00000 0.00000 2.56883 R12 2.49931 0.00000 -0.00000 0.00000 0.00000 2.49931 R13 2.46989 -0.00000 -0.00000 0.00000 0.00000 2.46989 R14 2.60580 -0.00000 0.00000 -0.00000 -0.00000 2.60580 R15 2.20930 0.00000 -0.00000 0.00000 0.00000 2.20930 R16 2.04357 -0.00000 -0.00000 0.00000 0.00000 2.04357 R17 2.04447 -0.00000 0.00000 0.00000 0.00000 2.04447 R18 2.93197 -0.00000 -0.00000 -0.00000 -0.00000 2.93196 R19 2.06372 -0.00000 0.00000 -0.00000 -0.00000 2.06372 R20 2.06478 -0.00000 0.00000 -0.00000 -0.00000 2.06478 R21 2.95539 0.00000 -0.00000 0.00000 0.00000 2.95539 R22 2.87127 0.00000 -0.00000 0.00000 0.00000 2.87127 R23 2.88751 0.00000 -0.00000 0.00000 0.00000 2.88751 R24 2.83495 -0.00000 -0.00000 -0.00000 -0.00000 2.83495 R25 2.06851 0.00000 0.00000 -0.00000 -0.00000 2.06851 R26 2.06448 -0.00000 -0.00000 -0.00000 -0.00000 2.06448 R27 2.06420 -0.00000 0.00000 -0.00000 -0.00000 2.06420 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59902 0.00000 0.00000 0.00000 0.00000 2.59902 R30 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R31 2.76606 -0.00000 -0.00000 0.00000 0.00000 2.76607 R32 2.69102 -0.00000 -0.00000 -0.00000 -0.00000 2.69102 R33 2.65344 0.00000 -0.00000 0.00000 0.00000 2.65344 R34 2.65215 0.00000 -0.00000 0.00000 0.00000 2.65215 R35 2.61437 -0.00000 -0.00000 -0.00000 -0.00000 2.61437 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65395 0.00000 -0.00000 0.00000 0.00000 2.65395 R38 2.04982 -0.00000 -0.00000 0.00000 0.00000 2.04982 R39 2.65141 0.00000 -0.00000 0.00000 0.00000 2.65141 R40 2.61713 -0.00000 -0.00000 -0.00000 -0.00000 2.61713 R41 2.05003 -0.00000 -0.00000 0.00000 0.00000 2.05003 R42 2.04950 -0.00000 0.00000 -0.00000 -0.00000 2.04950 R43 2.63742 0.00000 0.00000 -0.00000 -0.00000 2.63742 R44 2.63633 -0.00000 -0.00000 -0.00000 -0.00000 2.63633 R45 2.62047 0.00000 -0.00000 0.00000 0.00000 2.62047 R46 2.04570 0.00000 -0.00000 0.00000 0.00000 2.04570 R47 2.62045 0.00000 -0.00000 0.00000 0.00000 2.62045 R48 2.62833 -0.00000 0.00000 -0.00000 -0.00000 2.62833 R49 2.04797 0.00000 -0.00000 0.00000 0.00000 2.04797 R50 2.61734 0.00000 -0.00000 0.00000 0.00000 2.61734 R51 2.04846 -0.00000 -0.00000 0.00000 0.00000 2.04846 A1 1.55967 -0.00000 -0.00000 0.00000 0.00000 1.55967 A2 1.85594 0.00000 0.00000 -0.00000 -0.00000 1.85594 A3 1.91534 0.00000 0.00000 0.00000 0.00000 1.91534 A4 2.12199 -0.00000 -0.00000 0.00000 0.00000 2.12199 A5 2.23956 0.00000 0.00000 -0.00000 -0.00000 2.23956 A6 1.77448 -0.00000 -0.00000 0.00000 0.00000 1.77448 A7 1.77881 -0.00000 0.00000 -0.00000 -0.00000 1.77881 A8 1.95444 -0.00000 -0.00000 -0.00000 -0.00000 1.95444 A9 2.02353 0.00000 0.00000 0.00000 0.00000 2.02353 A10 2.11334 0.00000 -0.00000 0.00000 0.00000 2.11334 A11 2.14627 -0.00000 0.00000 -0.00000 -0.00000 2.14627 A12 1.93253 -0.00000 -0.00000 0.00000 0.00000 1.93253 A13 2.13564 -0.00000 0.00000 -0.00000 -0.00000 2.13564 A14 2.21487 0.00000 -0.00000 0.00000 0.00000 2.21487 A15 1.96974 -0.00000 -0.00000 0.00000 0.00000 1.96974 A16 1.87701 0.00000 0.00000 -0.00000 -0.00000 1.87701 A17 1.88640 -0.00000 -0.00000 0.00000 0.00000 1.88640 A18 1.93230 -0.00000 0.00000 -0.00000 -0.00000 1.93230 A19 1.90470 0.00000 -0.00000 0.00000 0.00000 1.90471 A20 1.89162 -0.00000 0.00000 -0.00000 -0.00000 1.89161 A21 1.91729 -0.00000 -0.00000 0.00000 0.00000 1.91729 A22 1.92624 0.00000 0.00000 -0.00000 -0.00000 1.92624 A23 1.86435 0.00000 0.00000 0.00000 0.00000 1.86435 A24 1.90236 0.00000 -0.00000 0.00000 0.00000 1.90236 A25 1.92717 -0.00000 -0.00000 -0.00000 -0.00000 1.92717 A26 1.92637 -0.00000 0.00000 -0.00000 -0.00000 1.92637 A27 1.94011 0.00000 0.00000 0.00000 0.00000 1.94011 A28 1.92550 -0.00000 -0.00000 0.00000 0.00000 1.92550 A29 1.87954 0.00000 0.00000 -0.00000 -0.00000 1.87954 A30 1.92371 0.00000 0.00000 0.00000 0.00000 1.92371 A31 1.90499 -0.00000 -0.00000 -0.00000 -0.00000 1.90499 A32 1.88862 -0.00000 -0.00000 -0.00000 -0.00000 1.88862 A33 1.92502 0.00000 0.00000 -0.00000 -0.00000 1.92502 A34 1.93296 -0.00000 -0.00000 -0.00000 -0.00000 1.93296 A35 1.93121 -0.00000 -0.00000 -0.00000 -0.00000 1.93121 A36 1.89396 0.00000 -0.00000 0.00000 0.00000 1.89396 A37 1.89050 0.00000 -0.00000 0.00000 0.00000 1.89050 A38 1.88901 0.00000 0.00000 -0.00000 -0.00000 1.88901 A39 1.98713 0.00000 0.00000 -0.00000 -0.00000 1.98713 A40 2.13995 -0.00000 0.00000 -0.00000 -0.00000 2.13994 A41 2.15610 0.00000 -0.00000 0.00000 0.00000 2.15611 A42 1.93218 -0.00000 0.00000 -0.00000 -0.00000 1.93218 A43 2.10229 -0.00000 0.00000 -0.00000 -0.00000 2.10229 A44 2.24858 0.00000 -0.00000 0.00000 0.00000 2.24858 A45 1.99132 0.00000 -0.00000 0.00000 0.00000 1.99132 A46 2.08862 -0.00000 -0.00000 -0.00000 -0.00000 2.08862 A47 2.20321 0.00000 0.00000 -0.00000 -0.00000 2.20321 A48 2.11574 0.00000 0.00000 0.00000 0.00000 2.11574 A49 2.09698 -0.00000 -0.00000 0.00000 0.00000 2.09698 A50 2.07047 0.00000 0.00000 -0.00000 -0.00000 2.07047 A51 2.11136 -0.00000 -0.00000 0.00000 0.00000 2.11136 A52 2.09664 0.00000 0.00000 0.00000 0.00000 2.09664 A53 2.07513 -0.00000 -0.00000 -0.00000 -0.00000 2.07513 A54 2.09254 -0.00000 0.00000 -0.00000 -0.00000 2.09254 A55 2.10062 -0.00000 -0.00000 -0.00000 -0.00000 2.10062 A56 2.09002 0.00000 0.00000 0.00000 0.00000 2.09002 A57 2.09629 -0.00000 0.00000 -0.00000 -0.00000 2.09629 A58 2.09843 -0.00000 0.00000 0.00000 0.00000 2.09843 A59 2.08846 0.00000 -0.00000 0.00000 0.00000 2.08846 A60 2.09302 -0.00000 0.00000 -0.00000 -0.00000 2.09302 A61 2.08992 0.00000 0.00000 0.00000 0.00000 2.08992 A62 2.10024 -0.00000 -0.00000 -0.00000 -0.00000 2.10024 A63 2.11052 0.00000 -0.00000 0.00000 0.00000 2.11052 A64 2.08028 0.00000 -0.00000 0.00000 0.00000 2.08028 A65 2.09238 -0.00000 0.00000 -0.00000 -0.00000 2.09238 A66 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A67 2.13543 -0.00000 -0.00000 -0.00000 -0.00000 2.13543 A68 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 A69 2.09226 -0.00000 -0.00000 0.00000 0.00000 2.09226 A70 2.08947 0.00000 -0.00000 0.00000 0.00000 2.08947 A71 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A72 2.06966 -0.00000 -0.00000 -0.00000 -0.00000 2.06966 A73 2.07473 0.00000 -0.00000 0.00000 0.00000 2.07473 A74 2.13879 -0.00000 0.00000 -0.00000 -0.00000 2.13879 A75 2.06226 -0.00000 0.00000 -0.00000 -0.00000 2.06226 A76 2.10037 0.00000 -0.00000 0.00000 0.00000 2.10037 A77 2.12055 -0.00000 0.00000 -0.00000 -0.00000 2.12055 A78 2.07972 -0.00000 -0.00000 0.00000 0.00000 2.07972 A79 2.12043 0.00000 -0.00000 0.00000 0.00000 2.12043 A80 2.08302 -0.00000 0.00000 -0.00000 -0.00000 2.08302 A81 2.07735 -0.00000 -0.00000 0.00000 0.00000 2.07735 A82 2.05428 0.00000 0.00000 -0.00000 -0.00000 2.05428 A83 2.15125 0.00000 0.00000 -0.00000 -0.00000 2.15125 A84 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 A85 3.14217 -0.00000 -0.00000 -0.00001 -0.00001 3.14216 D1 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D2 3.13717 0.00000 0.00000 -0.00000 -0.00000 3.13717 D3 0.00456 -0.00000 -0.00000 -0.00000 -0.00000 0.00456 D4 -3.12093 -0.00000 -0.00000 -0.00000 -0.00000 -3.12093 D5 1.21983 -0.00000 0.00000 -0.00002 -0.00002 1.21981 D6 -0.87826 -0.00000 0.00000 -0.00002 -0.00002 -0.87828 D7 -2.97283 -0.00000 0.00000 -0.00002 -0.00002 -2.97284 D8 0.01037 -0.00000 -0.00000 -0.00001 -0.00001 0.01036 D9 3.04109 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3.13174 0.00000 -0.00000 0.00000 0.00000 3.13174 D119 -3.14040 0.00000 0.00000 -0.00000 -0.00000 -3.14040 D120 -0.00453 0.00000 0.00000 -0.00000 -0.00000 -0.00453 D121 3.11405 0.00000 0.00000 0.00000 0.00000 3.11406 D122 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D123 -0.02194 0.00000 -0.00000 0.00000 0.00000 -0.02194 D124 -3.13704 -0.00000 -0.00000 -0.00000 -0.00000 -3.13704 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.928483D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890230 8.112718 6.732100 2 9 0 -1.804529 10.942045 2.998714 3 9 0 2.390403 9.355622 -0.058855 4 8 0 1.185083 8.323534 4.462971 5 7 0 1.088209 11.287355 4.955014 6 7 0 2.376774 11.056286 5.318560 7 7 0 2.210864 12.976350 4.105488 8 7 0 -0.462404 7.304601 6.528020 9 7 0 3.546607 3.960582 12.096763 10 6 0 2.997457 12.100506 4.785227 11 6 0 1.015754 12.423753 4.230213 12 6 0 0.042944 10.324507 5.218879 13 6 0 0.055995 9.133201 4.224968 14 6 0 -1.257017 8.303432 4.407585 15 6 0 -1.268457 7.080381 3.491716 16 6 0 -1.411595 7.880969 5.838739 17 6 0 -2.156545 7.385192 8.098008 18 6 0 -0.861046 7.018909 7.816782 19 6 0 2.795853 4.482829 11.368441 20 6 0 0.074318 6.371311 8.737782 21 6 0 -0.235904 6.212551 10.097992 22 6 0 0.649527 5.594312 10.962724 23 6 0 1.880372 5.118527 10.482080 24 6 0 2.203273 5.274710 9.125639 25 6 0 1.308081 5.893800 8.269266 26 6 0 0.169226 9.636434 2.795791 27 6 0 1.243671 9.255305 1.990694 28 6 0 1.343009 9.741238 0.695733 29 6 0 0.407469 10.607254 0.150138 30 6 0 -0.664843 11.000035 0.944081 31 6 0 -0.761373 10.512779 2.236984 32 1 0 4.063955 12.235804 4.902385 33 1 0 0.080917 12.802376 3.838798 34 1 0 1.030323 7.881860 5.316821 35 1 0 -2.099520 8.952953 4.149754 36 1 0 -2.713757 7.254755 9.014455 37 1 0 -1.176979 6.586107 10.489439 38 1 0 0.400655 5.479060 12.012198 39 1 0 3.153612 4.907604 8.752891 40 1 0 1.555850 6.009083 7.219709 41 1 0 1.997113 8.584519 2.383457 42 1 0 0.520851 10.966068 -0.866172 43 1 0 -1.422440 11.682079 0.575417 44 1 0 -0.911171 10.853974 5.174670 45 1 0 0.179754 9.945159 6.234372 46 1 0 -0.405347 6.443572 3.699125 47 1 0 -2.177043 6.492926 3.641880 48 1 0 -1.227083 7.384079 2.442527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.808535 0.000000 3 F 8.691776 5.427976 0.000000 4 O 4.669215 4.235379 4.792172 0.000000 5 N 5.391135 3.509172 5.528670 3.005949 0.000000 6 N 6.197098 4.783098 5.639950 3.101627 1.358660 7 N 7.521647 4.635378 5.521201 4.777941 2.198807 8 N 2.566913 5.242929 7.465395 2.831407 4.554238 9 N 9.351616 12.655038 13.349244 9.104225 10.522827 10 C 7.372762 5.252878 5.600718 4.201674 2.082131 11 C 6.332549 3.415560 5.449697 4.110310 1.349810 12 C 3.973080 2.953582 5.856943 2.424825 1.445434 13 C 4.000917 2.870046 4.883654 1.409627 2.497762 14 C 2.847302 3.040883 5.861729 2.442811 3.834522 15 C 3.767752 3.929742 5.583058 2.916954 5.039221 16 C 1.743033 4.194082 7.170175 2.971757 4.316649 17 C 1.712686 6.227192 9.544200 5.025978 5.969398 18 C 2.547654 6.284500 8.835033 4.139654 5.496266 19 C 8.185555 11.529845 12.429465 8.064187 9.505245 20 C 3.980428 7.573545 9.573463 4.828973 6.285284 21 C 4.688850 8.673434 10.951618 6.182954 7.345552 22 C 6.063864 9.901824 11.775115 7.069814 8.288291 23 C 6.766549 10.173133 11.372090 6.854573 8.320482 24 C 6.302944 9.258530 10.052054 5.663260 7.401985 25 C 4.991222 7.934220 9.083679 4.517368 6.334276 26 C 5.213109 2.375185 3.627877 2.352693 2.869201 27 C 6.393400 3.626667 2.350683 2.642685 3.597303 28 C 7.550504 4.080766 1.347271 4.028263 4.538379 29 C 7.773014 3.622072 2.354207 4.941719 4.900284 30 C 6.840329 2.350268 3.611718 4.792544 4.386722 31 C 5.522535 1.361130 4.067381 3.679199 3.377663 32 H 8.289052 6.303720 5.975795 4.877176 3.123682 33 H 6.260336 2.778756 5.692587 4.654976 2.134447 34 H 4.174571 4.772289 5.737568 0.973697 3.425151 35 H 2.828379 2.316981 6.167167 3.359002 4.032307 36 H 2.444666 7.114208 10.620313 6.087631 6.869925 37 H 4.402655 8.687864 11.474447 6.701963 7.606752 38 H 6.756147 10.768006 12.833439 8.105380 9.165853 39 H 7.133329 9.700938 9.900213 5.826414 7.706555 40 H 4.942740 7.310476 8.054396 3.618529 5.762611 41 H 6.558919 4.515413 2.591171 2.247639 3.839835 42 H 8.804023 4.510578 2.596251 5.985312 5.857587 43 H 7.266326 2.562422 4.511372 5.761257 5.063599 44 H 3.722465 2.353855 6.366729 3.362131 2.057568 45 H 3.609761 3.924365 6.696210 2.603501 2.064833 46 H 4.261412 4.762830 5.515312 2.578214 5.222089 47 H 3.561155 4.510775 6.538503 3.915253 5.947499 48 H 4.658047 3.647178 4.819762 3.283796 5.187363 6 7 8 9 10 6 N 0.000000 7 N 2.277216 0.000000 8 N 4.857866 6.721887 0.000000 9 N 9.882386 12.121417 7.633186 0.000000 10 C 1.326682 1.359366 6.165117 10.955294 0.000000 11 C 2.215139 1.322576 5.802636 11.828486 2.083188 12 C 2.447896 3.601636 3.330024 10.004023 3.474387 13 C 3.206277 4.407667 2.986062 10.045174 4.215565 14 C 4.648926 5.826974 2.474938 10.052791 5.714974 15 C 5.694987 6.873488 3.149466 10.342380 6.713631 16 C 4.970408 6.487625 1.307009 8.894721 6.193070 17 C 6.461675 8.140978 2.311162 7.761697 7.731263 18 C 5.746738 7.661686 1.378928 6.862872 7.064063 19 C 8.943547 11.190737 6.481382 1.169113 10.070171 20 C 6.240302 8.345628 2.458078 5.399181 7.549245 21 C 7.289089 9.361931 3.740131 4.834649 8.564351 22 C 8.041961 10.195781 4.881402 3.513999 9.273878 23 C 7.884500 10.124995 5.089412 2.593140 9.080200 24 C 6.924635 9.193325 4.239566 3.515545 8.127816 25 C 6.041525 8.265263 2.856031 4.837154 7.315443 26 C 3.640550 4.127787 4.445890 11.407457 4.245986 27 C 3.949955 4.387937 5.225253 11.639168 4.356644 28 C 4.916152 4.779702 6.573605 12.971326 5.002730 29 C 5.549088 4.950721 7.234748 14.026913 5.515604 30 C 5.328289 4.708503 6.699074 13.844584 5.420136 31 C 4.431645 4.288902 5.366077 12.597826 4.810740 32 H 2.100249 2.148814 6.888206 10.977523 1.081412 33 H 3.241834 2.153617 6.144319 12.585004 3.145561 34 H 3.448176 5.367945 2.007104 8.226525 4.684995 35 H 5.082059 5.896533 3.324660 10.952510 6.024126 36 H 7.350155 9.004804 3.354614 7.716499 8.601490 37 H 7.703872 9.647151 4.088972 5.638186 8.965073 38 H 8.933940 11.045464 5.844115 3.494272 10.139824 39 H 7.085506 9.359048 4.875574 3.497538 8.216117 40 H 5.455505 7.659649 2.496027 5.652002 6.716425 41 H 3.855982 4.722208 4.986463 10.868764 4.373939 42 H 6.457824 5.622702 8.309465 15.042264 6.273662 43 H 6.109258 5.228521 7.451004 14.732764 6.118257 44 H 3.297304 3.923612 3.825049 10.738063 4.121028 45 H 2.626825 4.224414 2.733339 9.028759 3.832100 46 H 5.624935 7.048892 2.957579 9.607471 6.690261 47 H 6.661287 7.842413 3.453781 10.519410 7.715416 48 H 5.894442 6.771884 4.157199 11.301005 6.751271 11 12 13 14 15 11 C 0.000000 12 C 2.516079 0.000000 13 C 3.427666 1.551528 0.000000 14 C 4.708927 2.536305 1.563926 0.000000 15 C 5.857868 3.902207 2.550666 1.528005 0.000000 16 C 5.395949 2.910462 2.515186 1.500190 2.483937 17 C 7.100029 4.665481 4.790752 3.907881 4.701014 18 C 6.752643 4.300381 4.267590 3.664617 4.344647 19 C 10.825033 8.917445 8.953324 8.914947 9.236271 20 C 7.605033 5.292582 5.290923 4.925053 5.461413 21 C 8.635769 6.386837 6.565655 6.147779 6.742565 22 C 9.596984 7.465551 7.633701 7.344665 7.855128 23 C 9.654001 7.627559 7.654895 7.542302 7.913860 24 C 8.745525 6.740196 6.596616 6.588383 6.859624 25 C 7.683729 5.525993 5.330834 5.224809 5.556213 26 C 3.247049 2.522052 1.519411 2.531589 3.014075 27 C 3.886703 3.606399 2.533271 3.605670 3.646114 28 C 4.449218 4.742280 3.805471 4.754499 4.660196 29 C 4.507405 5.089692 4.347482 5.118981 5.139426 30 C 3.956014 4.385339 3.843031 4.429243 4.713648 31 C 3.283743 3.094200 2.554096 3.136620 3.689559 32 H 3.127086 4.463379 5.113588 6.634841 7.550032 33 H 1.081888 2.836530 3.689525 4.728011 5.889185 34 H 4.670088 2.636482 1.925439 2.497269 3.042657 35 H 4.664533 2.759410 2.164345 1.094608 2.151791 36 H 7.969741 5.606173 5.842883 4.944196 5.711388 37 H 8.835389 6.575914 6.873974 6.320171 7.015754 38 H 10.448272 8.351976 8.608862 8.279800 8.828860 39 H 9.028707 7.176931 6.924810 7.061655 7.208024 40 H 7.097660 4.991502 4.580192 4.591764 4.798158 41 H 4.371875 3.858232 2.731328 3.842586 3.762262 42 H 5.323807 6.137413 5.430948 6.169518 6.106666 43 H 4.455604 5.054908 4.690604 5.111568 5.450150 44 H 2.658805 1.092074 2.190525 2.685757 4.147287 45 H 3.295296 1.092633 2.170782 2.845475 4.222135 46 H 6.169616 4.191930 2.779110 2.164795 1.092476 47 H 6.761272 4.700669 3.506779 2.170411 1.092328 48 H 5.798660 4.238776 2.807635 2.169691 1.093042 16 17 18 19 20 16 C 0.000000 17 C 2.430029 0.000000 18 C 2.226860 1.375343 0.000000 19 C 7.734830 6.606489 5.693760 0.000000 20 C 3.590467 2.532591 1.463739 4.230069 0.000000 21 C 4.723040 3.010629 2.498987 3.714503 1.404142 22 C 5.977646 4.391799 3.769386 2.450860 2.425894 23 C 6.326828 5.207521 4.269736 1.424027 2.806043 24 C 5.537470 4.951583 3.761036 2.451202 2.425988 25 C 4.153666 3.775873 2.485101 3.716072 1.403459 26 C 3.852296 6.212150 5.755280 10.341623 6.780656 27 C 4.873057 7.235888 6.585939 10.636162 7.430209 28 C 6.123638 8.520064 7.935885 11.986172 8.811386 29 C 6.565196 8.951228 8.559368 13.002434 9.581327 30 C 5.851827 8.152971 7.944927 12.771753 9.094681 31 C 4.507976 6.788218 6.584163 11.506419 7.753097 32 H 7.058540 8.510879 7.743729 10.174802 8.063482 33 H 5.517935 7.245205 7.082383 11.544751 8.084472 34 H 2.497071 4.258850 3.251425 7.161887 3.859880 35 H 2.115434 4.248510 4.326827 9.800823 5.695652 36 H 3.488975 1.080451 2.218689 6.601563 2.937752 37 H 4.833294 2.705001 2.725845 4.580373 2.163373 38 H 6.867679 5.049109 4.643764 2.672802 3.409459 39 H 6.178535 5.896192 4.631565 2.673860 3.409504 40 H 3.770513 4.055486 2.686565 4.591192 2.151905 41 H 4.904411 7.165706 6.335710 9.909177 6.998062 42 H 7.629418 10.017367 9.637603 14.031885 10.655849 43 H 6.492389 8.694338 8.631204 13.642308 9.852347 44 H 3.087097 4.704180 4.657359 9.627893 5.810441 45 H 2.636246 3.935081 3.485717 7.939755 4.364696 46 H 2.767055 4.827372 4.182556 8.538771 5.061953 47 H 2.709015 4.544627 4.408890 9.405846 5.572400 48 H 3.437324 5.731349 5.399069 10.211426 6.507655 21 22 23 24 25 21 C 0.000000 22 C 1.383463 0.000000 23 C 2.413097 1.404410 0.000000 24 C 2.788297 2.427170 1.403065 0.000000 25 C 2.414484 2.788926 2.413527 1.384924 0.000000 26 C 8.075225 9.125144 9.078466 7.951664 6.727795 27 C 8.784974 9.708409 9.466887 8.226385 7.122101 28 C 10.165976 11.094549 10.836549 9.578791 8.494845 29 C 10.894363 11.920579 11.791717 10.593421 9.431224 30 C 10.339153 11.459609 11.491026 10.389578 9.144638 31 C 8.975719 10.115360 10.200901 9.147681 7.874391 32 H 9.042273 9.617456 9.303583 8.351936 7.691017 33 H 9.094157 10.150362 10.315657 9.440384 8.298398 34 H 5.220107 6.103615 5.919332 4.762367 3.570219 35 H 6.809142 8.078014 8.404803 7.536772 6.159590 36 H 2.898275 4.226643 5.274791 5.301898 4.310765 37 H 1.085540 2.131615 3.391348 3.873734 3.403525 38 H 2.146486 1.084719 2.158890 3.409312 3.873625 39 H 3.873113 3.409600 2.157713 1.084828 2.147664 40 H 3.396512 3.873451 3.397274 2.142669 1.084550 41 H 8.374165 9.184833 8.809905 7.513611 6.508262 42 H 11.974201 12.992118 12.838413 11.621462 10.478734 43 H 11.045499 12.216796 12.334130 11.283017 10.007758 44 H 6.799845 7.975049 8.297992 7.512530 6.253393 45 H 5.388200 6.442661 6.650677 5.853815 4.671984 46 H 6.405278 7.388768 7.279337 6.133367 4.911647 47 H 6.747445 7.898846 8.070931 7.123400 5.823894 48 H 7.807756 8.906104 8.911982 7.802613 6.526781 26 27 28 29 30 26 C 0.000000 27 C 1.395662 0.000000 28 C 2.408110 1.386695 0.000000 29 C 2.828203 2.432005 1.386684 0.000000 30 C 2.446203 2.789607 2.382796 1.390855 0.000000 31 C 1.395084 2.379517 2.720139 2.393751 1.385039 32 H 5.134528 5.031433 5.596636 6.213366 6.289422 33 H 3.334494 4.165237 4.565337 4.304812 3.490555 34 H 3.189923 3.604856 4.990943 5.874550 5.631825 35 H 2.729024 3.991225 4.939904 5.001863 4.065118 36 H 7.256430 8.306422 9.583375 9.977847 9.129957 37 H 8.385045 9.231080 10.593482 11.206304 10.528955 38 H 10.113332 10.742497 12.129162 12.923115 12.414494 39 H 8.170400 8.263031 9.568704 10.678702 10.614887 40 H 5.886549 6.162630 7.519078 8.511216 8.320131 41 H 2.148887 1.082540 2.148084 3.406779 3.872019 42 H 3.911718 3.407472 2.148418 1.083738 2.164265 43 H 3.412934 3.873033 3.380687 2.164412 1.083997 44 H 2.882486 4.163746 5.136183 5.200539 4.240270 45 H 3.452428 4.429065 5.663150 6.124388 5.460154 46 H 3.367569 3.680195 4.790794 5.531024 5.330944 47 H 4.012791 4.696640 5.623350 5.983281 5.466159 48 H 2.673496 3.132134 3.900366 4.279681 3.954314 31 32 33 34 35 31 C 0.000000 32 H 5.775549 0.000000 33 H 2.918478 4.161348 0.000000 34 H 4.429143 5.322735 5.224692 0.000000 35 H 2.807558 7.023674 4.434982 3.507877 0.000000 36 H 7.769211 9.362551 8.085403 5.299424 5.189073 37 H 9.148470 9.518489 9.189959 5.771234 6.829689 38 H 11.056376 10.470091 10.978965 7.141289 8.951918 39 H 9.444689 8.328123 9.793732 5.016087 8.071500 40 H 7.104953 7.101593 7.730124 2.721113 5.608273 41 H 3.368811 4.893742 4.855939 3.167497 4.476377 42 H 3.388089 6.887820 5.069745 6.928297 6.006537 43 H 2.136604 7.009264 3.763615 6.552757 4.547796 44 H 2.961225 5.170636 2.562238 3.552895 2.465058 45 H 4.145723 4.701943 3.729911 2.413001 3.244256 46 H 4.338555 7.414341 6.378899 2.597453 3.061092 47 H 4.487435 8.574355 6.704202 3.875791 2.513101 48 H 3.169842 7.588493 5.746163 3.688527 2.477324 36 37 38 39 40 36 H 0.000000 37 H 2.232567 0.000000 38 H 4.673234 2.456273 0.000000 39 H 6.324836 4.958527 4.304464 0.000000 40 H 4.796078 4.300285 4.958160 2.473206 0.000000 41 H 8.242009 8.931711 10.242324 7.444923 5.496991 42 H 11.039173 12.288881 13.999076 11.668881 9.540670 43 H 9.616967 11.149754 13.137773 11.563081 9.230369 44 H 5.563061 6.821445 8.795589 8.042726 5.808730 45 H 4.831102 5.588341 7.306033 6.368967 4.284533 46 H 5.851454 6.835503 8.407563 6.369140 4.053343 47 H 5.452799 6.920829 8.816727 7.553248 5.193212 48 H 6.739226 8.086536 9.892281 8.071190 5.697087 41 42 43 44 45 41 H 0.000000 42 H 4.290829 0.000000 43 H 4.955525 2.523337 0.000000 44 H 4.625949 6.209269 4.701093 0.000000 45 H 4.470311 7.181666 6.132510 1.771730 0.000000 46 H 3.476558 6.492515 6.183364 4.678113 4.362446 47 H 4.835490 6.900012 6.074531 4.792767 4.918680 48 H 3.440929 5.180098 4.690104 4.427705 4.787108 46 47 48 46 H 0.000000 47 H 1.773307 0.000000 48 H 1.771677 1.770600 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): 0.2419954 0.0696854 0.0645652 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 3124.6376430464 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-12668.chk" B after Tr= 0.000004 -0.000009 0.000009 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1104. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 2549 2510. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1847. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2407 616. Error on total polarization charges = 0.00862 SCF Done: E(RM06L) = -1795.28593495 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 0.000000421 -0.000000480 0.000001566 2 9 -0.000001577 0.000000075 0.000001440 3 9 -0.000002545 0.000000872 -0.000000896 4 8 -0.000000200 0.000000382 -0.000000435 5 7 0.000000127 0.000000010 0.000000009 6 7 -0.000000775 -0.000000182 -0.000000599 7 7 -0.000001158 0.000000637 0.000000367 8 7 0.000000323 0.000000079 -0.000000130 9 7 0.000003507 -0.000000745 -0.000002055 10 6 -0.000000582 0.000000214 -0.000001170 11 6 -0.000001000 0.000000159 -0.000000495 12 6 -0.000000226 0.000000487 0.000000576 13 6 -0.000000919 -0.000000409 -0.000000217 14 6 -0.000000454 0.000000239 0.000000663 15 6 -0.000000755 0.000000144 0.000000603 16 6 0.000001015 -0.000000487 0.000000873 17 6 0.000001292 -0.000000466 0.000000957 18 6 0.000001233 -0.000000576 0.000000462 19 6 0.000003042 -0.000000139 -0.000001647 20 6 0.000001697 -0.000000441 -0.000000277 21 6 0.000002241 -0.000000603 -0.000000068 22 6 0.000002840 -0.000000725 -0.000000421 23 6 0.000002588 -0.000000641 -0.000001175 24 6 0.000002070 -0.000000357 -0.000001323 25 6 0.000001533 -0.000000161 -0.000000746 26 6 -0.000001239 0.000000548 0.000000662 27 6 -0.000001541 0.000000554 -0.000000498 28 6 -0.000002468 0.000000775 -0.000000222 29 6 -0.000002638 0.000000585 0.000000256 30 6 -0.000002355 0.000000589 0.000000732 31 6 -0.000001411 0.000000149 0.000000532 32 1 -0.000000702 0.000000476 -0.000001162 33 1 -0.000001166 0.000000145 0.000000744 34 1 0.000000027 0.000000059 -0.000000257 35 1 -0.000000802 -0.000000105 0.000001220 36 1 0.000001711 -0.000000677 0.000001242 37 1 0.000002544 -0.000000850 0.000000505 38 1 0.000003274 -0.000000828 -0.000000452 39 1 0.000001815 -0.000000142 -0.000001776 40 1 0.000001083 -0.000000099 -0.000000891 41 1 -0.000001422 0.000000522 -0.000000635 42 1 -0.000003103 0.000000854 0.000000258 43 1 -0.000002523 0.000000460 0.000001217 44 1 -0.000000397 -0.000000166 0.000000920 45 1 0.000000168 -0.000000161 0.000000227 46 1 -0.000000654 0.000000124 0.000000025 47 1 -0.000000646 0.000000019 0.000000896 48 1 -0.000001295 0.000000286 0.000000590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003507 RMS 0.000001145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000524 RMS 0.000000110 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 10 11 12 13 14 15 16 17 18 20 19 21 22 23 24 25 26 27 28 29 30 31 32 33 35 DE= 2.91D-11 DEPred=-3.93D-11 R=-7.41D-01 Trust test=-7.41D-01 RLast= 8.69D-05 DXMaxT set to 5.38D-02 ITU= -1 0 0 0 0 0 0 0 0 1 1 1 -1 0 -1 -1 1 1 1 -1 ITU= 1 1 -1 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00184 0.00254 0.00348 0.00363 0.00645 Eigenvalues --- 0.00785 0.01019 0.01135 0.01349 0.01616 Eigenvalues --- 0.01648 0.01819 0.01910 0.02016 0.02047 Eigenvalues --- 0.02049 0.02122 0.02131 0.02153 0.02174 Eigenvalues --- 0.02183 0.02199 0.02210 0.02214 0.02230 Eigenvalues --- 0.02234 0.02246 0.02261 0.02266 0.02358 Eigenvalues --- 0.02411 0.02498 0.03520 0.03757 0.04347 Eigenvalues --- 0.04650 0.04978 0.05190 0.05534 0.05573 Eigenvalues --- 0.05632 0.05997 0.06039 0.06778 0.07217 Eigenvalues --- 0.07655 0.08016 0.08752 0.09643 0.12476 Eigenvalues --- 0.15308 0.15648 0.15728 0.15977 0.15997 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16010 Eigenvalues --- 0.16021 0.16084 0.16113 0.16379 0.16715 Eigenvalues --- 0.19032 0.19718 0.20570 0.22032 0.22370 Eigenvalues --- 0.22874 0.23089 0.23452 0.23792 0.23905 Eigenvalues --- 0.24035 0.24639 0.24759 0.24974 0.25008 Eigenvalues --- 0.25078 0.25352 0.25729 0.25957 0.26428 Eigenvalues --- 0.29436 0.29609 0.30108 0.30369 0.32379 Eigenvalues --- 0.33268 0.33768 0.34398 0.34497 0.34540 Eigenvalues --- 0.34616 0.34781 0.35195 0.35307 0.35393 Eigenvalues --- 0.35443 0.35461 0.35505 0.35542 0.35630 Eigenvalues --- 0.35852 0.35949 0.36357 0.36775 0.37928 Eigenvalues --- 0.38878 0.39551 0.41452 0.41884 0.42277 Eigenvalues --- 0.43414 0.43993 0.45184 0.45437 0.46126 Eigenvalues --- 0.46566 0.46710 0.46876 0.47185 0.47686 Eigenvalues --- 0.47998 0.49116 0.49258 0.51348 0.51798 Eigenvalues --- 0.53075 0.53175 0.53648 0.55320 0.58393 Eigenvalues --- 0.63767 0.66381 1.22311 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.58457206D-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= 1.83771985D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001557 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 3.29385 0.00000 0.00000 -0.00000 -0.00000 3.29385 R2 3.23651 -0.00000 0.00000 -0.00000 -0.00000 3.23651 R3 2.57216 0.00000 0.00000 0.00000 0.00000 2.57216 R4 2.54597 0.00000 0.00000 -0.00000 -0.00000 2.54597 R5 2.66381 0.00000 0.00000 -0.00000 -0.00000 2.66381 R6 1.84002 0.00000 0.00000 0.00000 0.00000 1.84002 R7 2.56750 -0.00000 0.00000 -0.00000 -0.00000 2.56750 R8 2.55077 0.00000 0.00000 -0.00000 -0.00000 2.55077 R9 2.73147 -0.00000 0.00000 -0.00000 -0.00000 2.73147 R10 2.50707 0.00000 0.00000 -0.00000 -0.00000 2.50707 R11 2.56883 0.00000 0.00000 0.00000 0.00000 2.56883 R12 2.49931 -0.00000 0.00000 0.00000 0.00000 2.49931 R13 2.46989 -0.00000 0.00000 -0.00000 -0.00000 2.46989 R14 2.60580 0.00000 0.00000 0.00000 0.00000 2.60580 R15 2.20930 0.00000 0.00000 0.00000 0.00000 2.20930 R16 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 R17 2.04447 -0.00000 0.00000 0.00000 0.00000 2.04447 R18 2.93196 -0.00000 0.00000 -0.00000 -0.00000 2.93196 R19 2.06372 -0.00000 0.00000 0.00000 0.00000 2.06372 R20 2.06478 -0.00000 0.00000 0.00000 0.00000 2.06478 R21 2.95539 -0.00000 0.00000 -0.00000 -0.00000 2.95539 R22 2.87127 -0.00000 0.00000 -0.00000 -0.00000 2.87127 R23 2.88751 -0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83495 -0.00000 0.00000 0.00000 0.00000 2.83495 R25 2.06851 0.00000 0.00000 0.00000 0.00000 2.06851 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06420 -0.00000 0.00000 0.00000 0.00000 2.06420 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59902 0.00000 0.00000 0.00000 0.00000 2.59902 R30 2.04176 0.00000 0.00000 -0.00000 -0.00000 2.04176 R31 2.76607 -0.00000 0.00000 0.00000 0.00000 2.76607 R32 2.69102 -0.00000 0.00000 -0.00000 -0.00000 2.69102 R33 2.65344 0.00000 0.00000 0.00000 0.00000 2.65344 R34 2.65215 -0.00000 0.00000 -0.00000 -0.00000 2.65215 R35 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65395 -0.00000 0.00000 -0.00000 -0.00000 2.65395 R38 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R39 2.65141 0.00000 0.00000 -0.00000 -0.00000 2.65141 R40 2.61713 -0.00000 0.00000 0.00000 0.00000 2.61713 R41 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R42 2.04950 0.00000 0.00000 -0.00000 -0.00000 2.04950 R43 2.63742 0.00000 0.00000 0.00000 0.00000 2.63742 R44 2.63633 -0.00000 0.00000 -0.00000 -0.00000 2.63633 R45 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R46 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 R47 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R48 2.62833 0.00000 0.00000 -0.00000 -0.00000 2.62833 R49 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R50 2.61734 0.00000 0.00000 0.00000 0.00000 2.61735 R51 2.04846 -0.00000 0.00000 0.00000 0.00000 2.04846 A1 1.55967 -0.00000 0.00000 0.00000 0.00000 1.55967 A2 1.85594 0.00000 0.00000 -0.00000 -0.00000 1.85594 A3 1.91534 0.00000 0.00000 0.00000 0.00000 1.91534 A4 2.12199 -0.00000 0.00000 0.00000 0.00000 2.12199 A5 2.23956 0.00000 0.00000 -0.00000 -0.00000 2.23956 A6 1.77448 -0.00000 0.00000 -0.00000 -0.00000 1.77448 A7 1.77881 -0.00000 0.00000 -0.00000 -0.00000 1.77881 A8 1.95444 0.00000 0.00000 0.00000 0.00000 1.95444 A9 2.02353 0.00000 0.00000 0.00000 0.00000 2.02353 A10 2.11334 -0.00000 0.00000 0.00000 0.00000 2.11334 A11 2.14627 -0.00000 0.00000 -0.00000 -0.00000 2.14627 A12 1.93253 -0.00000 0.00000 -0.00000 -0.00000 1.93253 A13 2.13564 0.00000 0.00000 -0.00000 -0.00000 2.13564 A14 2.21487 0.00000 0.00000 0.00000 0.00000 2.21488 A15 1.96974 -0.00000 0.00000 -0.00000 -0.00000 1.96974 A16 1.87701 0.00000 0.00000 0.00000 0.00000 1.87701 A17 1.88640 0.00000 0.00000 0.00000 0.00000 1.88640 A18 1.93230 0.00000 0.00000 0.00000 0.00000 1.93230 A19 1.90471 -0.00000 0.00000 0.00000 0.00000 1.90471 A20 1.89161 -0.00000 0.00000 -0.00000 -0.00000 1.89161 A21 1.91729 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Maximum Force 0.000001 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=-2.053068D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890236 8.112717 6.732101 2 9 0 -1.804532 10.942041 2.998708 3 9 0 2.390408 9.355621 -0.058851 4 8 0 1.185076 8.323526 4.462969 5 7 0 1.088215 11.287344 4.955012 6 7 0 2.376779 11.056266 5.318556 7 7 0 2.210876 12.976344 4.105506 8 7 0 -0.462409 7.304603 6.528019 9 7 0 3.546618 3.960593 12.096755 10 6 0 2.997466 12.100489 4.785234 11 6 0 1.015765 12.423747 4.230219 12 6 0 0.042944 10.324503 5.218877 13 6 0 0.055989 9.133197 4.224966 14 6 0 -1.257025 8.303433 4.407585 15 6 0 -1.268474 7.080384 3.491715 16 6 0 -1.411601 7.880970 5.838739 17 6 0 -2.156548 7.385192 8.098009 18 6 0 -0.861049 7.018911 7.816781 19 6 0 2.795864 4.482845 11.368438 20 6 0 0.074318 6.371316 8.737781 21 6 0 -0.235911 6.212533 10.097987 22 6 0 0.649523 5.594298 10.962718 23 6 0 1.880379 5.118539 10.482077 24 6 0 2.203287 5.274743 9.125640 25 6 0 1.308092 5.893829 8.269268 26 6 0 0.169223 9.636431 2.795790 27 6 0 1.243670 9.255303 1.990695 28 6 0 1.343012 9.741236 0.695735 29 6 0 0.407474 10.607253 0.150138 30 6 0 -0.664841 11.000033 0.944079 31 6 0 -0.761374 10.512776 2.236981 32 1 0 4.063964 12.235784 4.902397 33 1 0 0.080929 12.802376 3.838806 34 1 0 1.030315 7.881855 5.316820 35 1 0 -2.099527 8.952958 4.149757 36 1 0 -2.713759 7.254758 9.014457 37 1 0 -1.176996 6.586068 10.489432 38 1 0 0.400645 5.479028 12.012188 39 1 0 3.153635 4.907657 8.752895 40 1 0 1.555868 6.009129 7.219715 41 1 0 1.997112 8.584517 2.383460 42 1 0 0.520859 10.966068 -0.866171 43 1 0 -1.422436 11.682078 0.575413 44 1 0 -0.911167 10.853975 5.174666 45 1 0 0.179750 9.945154 6.234370 46 1 0 -0.405366 6.443571 3.699118 47 1 0 -2.177062 6.492933 3.641881 48 1 0 -1.227103 7.384084 2.442526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.808540 0.000000 3 F 8.691780 5.427976 0.000000 4 O 4.669215 4.235379 4.792170 0.000000 5 N 5.391138 3.509181 5.528660 3.005945 0.000000 6 N 6.197099 4.783106 5.639937 3.101621 1.358660 7 N 7.521650 4.635396 5.521208 4.777946 2.198806 8 N 2.566913 5.242928 7.465393 2.831403 4.554230 9 N 9.351617 12.655035 13.349229 9.104217 10.522810 10 C 7.372764 5.252891 5.600712 4.201674 2.082130 11 C 6.332554 3.415574 5.449693 4.110310 1.349809 12 C 3.973083 2.953587 5.856938 2.424823 1.445434 13 C 4.000919 2.870046 4.883653 1.409627 2.497760 14 C 2.847302 3.040880 5.861733 2.442811 3.834521 15 C 3.767749 3.929734 5.583067 2.916957 5.039220 16 C 1.743033 4.194083 7.170177 2.971755 4.316647 17 C 1.712686 6.227195 9.544200 5.025976 5.969398 18 C 2.547654 6.284501 8.835031 4.139651 5.496261 19 C 8.185556 11.529842 12.429451 8.064179 9.505225 20 C 3.980428 7.573544 9.573457 4.828968 6.285274 21 C 4.688851 8.673441 10.951617 6.182955 7.345557 22 C 6.063864 9.901829 11.775110 7.069813 8.288291 23 C 6.766550 10.173130 11.372078 6.854565 8.320465 24 C 6.302944 9.258520 10.052037 5.663245 7.401952 25 C 4.991222 7.934210 9.083665 4.517353 6.334243 26 C 5.213113 2.375185 3.627877 2.352692 2.869199 27 C 6.393404 3.626667 2.350683 2.642683 3.597295 28 C 7.550508 4.080766 1.347271 4.028262 4.538371 29 C 7.773020 3.622072 2.354207 4.941719 4.900281 30 C 6.840335 2.350268 3.611718 4.792543 4.386723 31 C 5.522539 1.361130 4.067381 3.679199 3.377667 32 H 8.289053 6.303733 5.975794 4.877178 3.123682 33 H 6.260341 2.778772 5.692587 4.654977 2.134447 34 H 4.174570 4.772289 5.737567 0.973697 3.425144 35 H 2.828378 2.316979 6.167174 3.359003 4.032307 36 H 2.444665 7.114211 10.620314 6.087629 6.869924 37 H 4.402657 8.687880 11.474453 6.701971 7.606773 38 H 6.756148 10.768015 12.833437 8.105382 9.165862 39 H 7.133329 9.700922 9.900189 5.826393 7.706509 40 H 4.942741 7.310459 8.054376 3.618504 5.762563 41 H 6.558921 4.515413 2.591171 2.247637 3.839824 42 H 8.804029 4.510578 2.596252 5.985311 5.857584 43 H 7.266332 2.562422 4.511372 5.761256 5.063603 44 H 3.722474 2.353859 6.366723 3.362130 2.057568 45 H 3.609761 3.924368 6.696207 2.603501 2.064834 46 H 4.261410 4.762823 5.515317 2.578217 5.222087 47 H 3.561149 4.510767 6.538515 3.915255 5.947498 48 H 4.658044 3.647167 4.819776 3.283801 5.187362 6 7 8 9 10 6 N 0.000000 7 N 2.277217 0.000000 8 N 4.857856 6.721880 0.000000 9 N 9.882362 12.121388 7.633186 0.000000 10 C 1.326682 1.359366 6.165108 10.955264 0.000000 11 C 2.215139 1.322576 5.802630 11.828465 2.083189 12 C 2.447896 3.601637 3.330020 10.004014 3.474387 13 C 3.206275 4.407674 2.986059 10.045168 4.215567 14 C 4.648923 5.826979 2.474938 10.052790 5.714975 15 C 5.694985 6.873497 3.149470 10.342385 6.713634 16 C 4.970404 6.487625 1.307009 8.894721 6.193067 17 C 6.461671 8.140974 2.311162 7.761699 7.731258 18 C 5.746729 7.661678 1.378928 6.862872 7.064054 19 C 8.943521 11.190707 6.481382 1.169113 10.070140 20 C 6.240287 8.345613 2.458078 5.399181 7.549228 21 C 7.289091 9.361930 3.740132 4.834650 8.564350 22 C 8.041957 10.195774 4.881403 3.513999 9.273870 23 C 7.884476 10.124969 5.089411 2.593140 9.080172 24 C 6.924594 9.193284 4.239564 3.515544 8.127771 25 C 6.041485 8.265226 2.856029 4.837154 7.315402 26 C 3.640548 4.127799 4.445888 11.407449 4.245989 27 C 3.949945 4.387945 5.225251 11.639157 4.356642 28 C 4.916143 4.779713 6.573604 12.971314 5.002729 29 C 5.549084 4.950737 7.234747 14.026902 5.515608 30 C 5.328289 4.708521 6.699073 13.844577 5.420145 31 C 4.431647 4.288919 5.366076 12.597820 4.810749 32 H 2.100249 2.148814 6.888196 10.977488 1.081412 33 H 3.241834 2.153617 6.144314 12.584985 3.145561 34 H 3.448167 5.367944 2.007100 8.226518 4.684991 35 H 5.082058 5.896539 3.324659 10.952508 6.024128 36 H 7.350151 9.004798 3.354614 7.716503 8.601484 37 H 7.703892 9.647167 4.088975 5.638186 8.965091 38 H 8.933946 11.045465 5.844116 3.494273 10.139826 39 H 7.085448 9.358992 4.875571 3.497538 8.216054 40 H 5.455446 7.659597 2.496024 5.652001 6.716365 41 H 3.855967 4.722212 4.986461 10.868751 4.373932 42 H 6.457819 5.622716 8.309464 15.042253 6.273665 43 H 6.109262 5.228541 7.451004 14.732758 6.118267 44 H 3.297304 3.923609 3.825048 10.738058 4.121027 45 H 2.626827 4.224411 2.733333 9.028751 3.832099 46 H 5.624933 7.048901 2.957586 9.607479 6.690264 47 H 6.661285 7.842421 3.453786 10.519418 7.715418 48 H 5.894442 6.771897 4.157202 11.301011 6.751277 11 12 13 14 15 11 C 0.000000 12 C 2.516078 0.000000 13 C 3.427669 1.551528 0.000000 14 C 4.708929 2.536304 1.563926 0.000000 15 C 5.857872 3.902206 2.550667 1.528005 0.000000 16 C 5.395949 2.910461 2.515186 1.500190 2.483938 17 C 7.100028 4.665481 4.790752 3.907881 4.701014 18 C 6.752638 4.300378 4.267588 3.664617 4.344649 19 C 10.825010 8.917434 8.953317 8.914947 9.236278 20 C 7.605022 5.292576 5.290919 4.925054 5.461418 21 C 8.635773 6.386844 6.565658 6.147781 6.742565 22 C 9.596982 7.465554 7.633702 7.344666 7.855130 23 C 9.653981 7.627549 7.654889 7.542302 7.913867 24 C 8.745491 6.740175 6.596603 6.588382 6.859635 25 C 7.683697 5.525971 5.330821 5.224808 5.556224 26 C 3.247052 2.522051 1.519411 2.531591 3.014077 27 C 3.886701 3.606395 2.533270 3.605674 3.646121 28 C 4.449217 4.742277 3.805471 4.754503 4.660203 29 C 4.507408 5.089690 4.347482 5.118984 5.139430 30 C 3.956022 4.385339 3.843032 4.429245 4.713647 31 C 3.283753 3.094201 2.554096 3.136620 3.689556 32 H 3.127087 4.463379 5.113592 6.634844 7.550038 33 H 1.081888 2.836528 3.689528 4.728014 5.889189 34 H 4.670085 2.636479 1.925439 2.497271 3.042663 35 H 4.664536 2.759409 2.164346 1.094608 2.151790 36 H 7.969739 5.606173 5.842882 4.944195 5.711387 37 H 8.835409 6.575934 6.873985 6.320175 7.015752 38 H 10.448279 8.351985 8.608866 8.279802 8.828860 39 H 9.028659 7.176900 6.924792 7.061652 7.208037 40 H 7.097613 4.991467 4.580170 4.591761 4.798174 41 H 4.371870 3.858226 2.731327 3.842590 3.762273 42 H 5.323810 6.137411 5.430948 6.169522 6.106670 43 H 4.455615 5.054909 4.690604 5.111569 5.450147 44 H 2.658803 1.092074 2.190525 2.685757 4.147286 45 H 3.295294 1.092633 2.170782 2.845472 4.222134 46 H 6.169618 4.191931 2.779110 2.164795 1.092476 47 H 6.761275 4.700667 3.506779 2.170411 1.092328 48 H 5.798664 4.238775 2.807635 2.169690 1.093042 16 17 18 19 20 16 C 0.000000 17 C 2.430029 0.000000 18 C 2.226860 1.375343 0.000000 19 C 7.734829 6.606491 5.693761 0.000000 20 C 3.590467 2.532591 1.463739 4.230070 0.000000 21 C 4.723042 3.010629 2.498988 3.714503 1.404142 22 C 5.977647 4.391800 3.769386 2.450860 2.425894 23 C 6.326828 5.207522 4.269736 1.424027 2.806043 24 C 5.537469 4.951585 3.761036 2.451202 2.425988 25 C 4.153665 3.775874 2.485101 3.716072 1.403459 26 C 3.852297 6.212151 5.755279 10.341614 6.780652 27 C 4.873058 7.235888 6.585937 10.636151 7.430204 28 C 6.123640 8.520066 7.935883 11.986160 8.811382 29 C 6.565199 8.951231 8.559368 13.002424 9.581324 30 C 5.851829 8.152974 7.944928 12.771746 9.094679 31 C 4.507977 6.788221 6.584163 11.506412 7.753095 32 H 7.058538 8.510873 7.743718 10.174764 8.063463 33 H 5.517935 7.245205 7.082378 11.544731 8.084462 34 H 2.497069 4.258848 3.251421 7.161879 3.859875 35 H 2.115434 4.248509 4.326827 9.800822 5.695651 36 H 3.488975 1.080451 2.218690 6.601566 2.937753 37 H 4.833297 2.705001 2.725846 4.580373 2.163374 38 H 6.867681 5.049109 4.643764 2.672802 3.409459 39 H 6.178533 5.896194 4.631565 2.673861 3.409504 40 H 3.770511 4.055488 2.686566 4.591191 2.151905 41 H 4.904412 7.165706 6.335707 9.909164 6.998056 42 H 7.629420 10.017370 9.637603 14.031874 10.655846 43 H 6.492390 8.694342 8.631205 13.642301 9.852346 44 H 3.087100 4.704185 4.657360 9.627886 5.810439 45 H 2.636243 3.935079 3.485713 7.939744 4.364689 46 H 2.767057 4.827373 4.182561 8.538781 5.061960 47 H 2.709015 4.544626 4.408893 9.405856 5.572405 48 H 3.437324 5.731348 5.399071 10.211432 6.507660 21 22 23 24 25 21 C 0.000000 22 C 1.383463 0.000000 23 C 2.413097 1.404410 0.000000 24 C 2.788297 2.427170 1.403065 0.000000 25 C 2.414484 2.788925 2.413527 1.384925 0.000000 26 C 8.075227 9.125144 9.078459 7.951651 6.727783 27 C 8.784975 9.708407 9.466878 8.226370 7.122087 28 C 10.165977 11.094547 10.836540 9.578776 8.494832 29 C 10.894366 11.920579 11.791709 10.593406 9.431212 30 C 10.339157 11.459611 11.491020 10.389565 9.144626 31 C 8.975724 10.115363 10.200896 9.147669 7.874380 32 H 9.042269 9.617445 9.303551 8.351886 7.690972 33 H 9.094161 10.150360 10.315640 9.440354 8.298370 34 H 5.220107 6.103613 5.919325 4.762353 3.570204 35 H 6.809143 8.078014 8.404802 7.536769 6.159586 36 H 2.898275 4.226644 5.274794 5.301902 4.310768 37 H 1.085540 2.131614 3.391348 3.873734 3.403525 38 H 2.146485 1.084719 2.158890 3.409312 3.873625 39 H 3.873112 3.409600 2.157713 1.084828 2.147664 40 H 3.396512 3.873451 3.397274 2.142668 1.084550 41 H 8.374164 9.184828 8.809894 7.513595 6.508247 42 H 11.974204 12.992117 12.838405 11.621448 10.478721 43 H 11.045504 12.216799 12.334124 11.283005 10.007747 44 H 6.799856 7.975056 8.297986 7.512514 6.253377 45 H 5.388207 6.442664 6.650668 5.853793 4.671959 46 H 6.405280 7.388771 7.279346 6.133382 4.911662 47 H 6.747443 7.898847 8.070940 7.123416 5.823911 48 H 7.807757 8.906107 8.911988 7.802622 6.526791 26 27 28 29 30 26 C 0.000000 27 C 1.395662 0.000000 28 C 2.408110 1.386695 0.000000 29 C 2.828203 2.432005 1.386684 0.000000 30 C 2.446203 2.789607 2.382796 1.390855 0.000000 31 C 1.395084 2.379517 2.720139 2.393751 1.385039 32 H 5.134534 5.031435 5.596639 6.213373 6.289433 33 H 3.334500 4.165238 4.565340 4.304820 3.490568 34 H 3.189923 3.604856 4.990942 5.874549 5.631825 35 H 2.729028 3.991232 4.939912 5.001870 4.065122 36 H 7.256430 8.306423 9.583377 9.977849 9.129960 37 H 8.385056 9.231087 10.593490 11.206314 10.528968 38 H 10.113336 10.742498 12.129163 12.923118 12.414500 39 H 8.170380 8.263009 9.568681 10.678681 10.614868 40 H 5.886528 6.162609 7.519059 8.511197 8.320113 41 H 2.148887 1.082540 2.148084 3.406779 3.872019 42 H 3.911718 3.407472 2.148418 1.083738 2.164265 43 H 3.412934 3.873033 3.380687 2.164412 1.083997 44 H 2.882483 4.163742 5.136179 5.200535 4.240269 45 H 3.452427 4.429062 5.663147 6.124386 5.460154 46 H 3.367568 3.680199 4.790797 5.531023 5.330940 47 H 4.012793 4.696649 5.623359 5.983287 5.466160 48 H 2.673498 3.132145 3.900377 4.279685 3.954311 31 32 33 34 35 31 C 0.000000 32 H 5.775560 0.000000 33 H 2.918491 4.161348 0.000000 34 H 4.429143 5.322732 5.224690 0.000000 35 H 2.807561 7.023677 4.434986 3.507878 0.000000 36 H 7.769213 9.362542 8.085401 5.299421 5.189072 37 H 9.148483 9.518504 9.189978 5.771239 6.829693 38 H 11.056382 10.470090 10.978971 7.141289 8.951920 39 H 9.444670 8.328054 9.793690 5.016069 8.071496 40 H 7.104934 7.101531 7.730083 2.721087 5.608269 41 H 3.368811 4.893738 4.855937 3.167496 4.476383 42 H 3.388089 6.887827 5.069751 6.928297 6.006544 43 H 2.136604 7.009277 3.763630 6.552757 4.547800 44 H 2.961224 5.170634 2.562234 3.552894 2.465056 45 H 4.145724 4.701942 3.729907 2.412999 3.244251 46 H 4.338551 7.414346 6.378903 2.597461 3.061092 47 H 4.487433 8.574360 6.704206 3.875796 2.513100 48 H 3.169837 7.588502 5.746168 3.688534 2.477323 36 37 38 39 40 36 H 0.000000 37 H 2.232563 0.000000 38 H 4.673235 2.456272 0.000000 39 H 6.324841 4.958527 4.304464 0.000000 40 H 4.796082 4.300285 4.958160 2.473205 0.000000 41 H 8.242008 8.931716 10.242322 7.444900 5.496970 42 H 11.039176 12.288891 13.999079 11.668859 9.540652 43 H 9.616971 11.149768 13.137780 11.563062 9.230351 44 H 5.563066 6.821469 8.795602 8.042701 5.808702 45 H 4.831099 5.588361 7.306043 6.368936 4.284495 46 H 5.851456 6.835502 8.407564 6.369158 4.053366 47 H 5.452797 6.920821 8.816724 7.553270 5.193238 48 H 6.739225 8.086534 9.892282 8.071202 5.697101 41 42 43 44 45 41 H 0.000000 42 H 4.290829 0.000000 43 H 4.955525 2.523337 0.000000 44 H 4.625944 6.209265 4.701093 0.000000 45 H 4.470307 7.181664 6.132511 1.771730 0.000000 46 H 3.476566 6.492515 6.183358 4.678113 4.362448 47 H 4.835502 6.900018 6.074530 4.792766 4.918678 48 H 3.440944 5.180103 4.690098 4.427703 4.787107 46 47 48 46 H 0.000000 47 H 1.773307 0.000000 48 H 1.771677 1.770600 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): 0.2419949 0.0696856 0.0645652 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 3124.6379806330 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-12668.chk" B after Tr= -0.000002 -0.000004 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1530. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3066 1500. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1530. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2021 90. Error on total polarization charges = 0.00862 SCF Done: E(RM06L) = -1795.28593495 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 0.000000412 -0.000000442 0.000001539 2 9 -0.000001397 0.000000039 0.000001405 3 9 -0.000002494 0.000000856 -0.000000944 4 8 -0.000000268 0.000000142 -0.000000476 5 7 -0.000000120 -0.000000335 -0.000000278 6 7 -0.000000857 -0.000000071 -0.000000531 7 7 -0.000000865 -0.000000192 -0.000000796 8 7 0.000000393 -0.000000002 0.000000042 9 7 0.000003605 -0.000000330 -0.000001967 10 6 -0.000000735 0.000000990 -0.000000554 11 6 -0.000001045 0.000000824 0.000000715 12 6 -0.000000098 0.000000566 0.000000404 13 6 -0.000000900 -0.000000312 -0.000000080 14 6 -0.000000421 0.000000105 0.000000621 15 6 -0.000000821 0.000000147 0.000000612 16 6 0.000000792 -0.000000467 0.000000832 17 6 0.000001307 -0.000000470 0.000000858 18 6 0.000001259 -0.000000585 0.000000580 19 6 0.000002820 -0.000000932 -0.000001868 20 6 0.000001676 -0.000000410 -0.000000234 21 6 0.000002264 -0.000000647 -0.000000068 22 6 0.000002836 -0.000000653 -0.000000494 23 6 0.000002706 -0.000000315 -0.000001048 24 6 0.000002043 -0.000000267 -0.000001304 25 6 0.000001567 -0.000000305 -0.000000756 26 6 -0.000001348 0.000000434 0.000000438 27 6 -0.000001501 0.000000455 -0.000000502 28 6 -0.000002431 0.000000752 -0.000000172 29 6 -0.000002670 0.000000650 0.000000226 30 6 -0.000002434 0.000000550 0.000000925 31 6 -0.000001580 0.000000376 0.000000576 32 1 -0.000000643 0.000000384 -0.000001276 33 1 -0.000001115 0.000000174 0.000000702 34 1 0.000000014 0.000000057 -0.000000320 35 1 -0.000000679 -0.000000089 0.000001190 36 1 0.000001738 -0.000000735 0.000001266 37 1 0.000002515 -0.000000820 0.000000474 38 1 0.000003276 -0.000000817 -0.000000426 39 1 0.000001847 -0.000000142 -0.000001773 40 1 0.000001067 -0.000000111 -0.000000889 41 1 -0.000001452 0.000000556 -0.000000670 42 1 -0.000003096 0.000000840 0.000000215 43 1 -0.000002502 0.000000439 0.000001203 44 1 -0.000000375 -0.000000143 0.000000882 45 1 0.000000204 -0.000000144 0.000000230 46 1 -0.000000601 0.000000122 0.000000052 47 1 -0.000000621 0.000000007 0.000000882 48 1 -0.000001276 0.000000270 0.000000555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003605 RMS 0.000001144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000472 RMS 0.000000088 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 10 11 12 13 14 15 16 17 18 20 19 21 22 23 24 25 26 27 28 29 30 31 32 33 36 DE= 5.18D-11 DEPred=-2.05D-11 R=-2.53D+00 Trust test=-2.53D+00 RLast= 5.88D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 1 1 1 -1 0 -1 -1 1 1 1 ITU= -1 1 1 -1 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00186 0.00250 0.00334 0.00362 0.00638 Eigenvalues --- 0.00774 0.01032 0.01136 0.01345 0.01637 Eigenvalues --- 0.01646 0.01820 0.01910 0.02026 0.02048 Eigenvalues --- 0.02050 0.02122 0.02131 0.02154 0.02174 Eigenvalues --- 0.02184 0.02199 0.02210 0.02214 0.02230 Eigenvalues --- 0.02235 0.02247 0.02261 0.02266 0.02373 Eigenvalues --- 0.02416 0.02496 0.03509 0.03858 0.04346 Eigenvalues --- 0.04652 0.04985 0.05205 0.05538 0.05564 Eigenvalues --- 0.05632 0.05979 0.06040 0.06831 0.07241 Eigenvalues --- 0.07684 0.08007 0.08828 0.09683 0.12477 Eigenvalues --- 0.15303 0.15647 0.15745 0.15984 0.15998 Eigenvalues --- 0.16000 0.16001 0.16003 0.16008 0.16013 Eigenvalues --- 0.16022 0.16105 0.16126 0.16397 0.16714 Eigenvalues --- 0.19056 0.19653 0.20522 0.22031 0.22380 Eigenvalues --- 0.22874 0.23084 0.23498 0.23778 0.23925 Eigenvalues --- 0.24004 0.24629 0.24726 0.24974 0.25006 Eigenvalues --- 0.25098 0.25345 0.25647 0.25966 0.26457 Eigenvalues --- 0.29478 0.29596 0.30267 0.30356 0.32333 Eigenvalues --- 0.33231 0.33752 0.34395 0.34496 0.34544 Eigenvalues --- 0.34613 0.34775 0.35194 0.35298 0.35393 Eigenvalues --- 0.35443 0.35463 0.35503 0.35539 0.35630 Eigenvalues --- 0.35844 0.35952 0.36360 0.36755 0.37947 Eigenvalues --- 0.38848 0.39639 0.41452 0.41876 0.42277 Eigenvalues --- 0.43389 0.43996 0.45181 0.45513 0.46075 Eigenvalues --- 0.46557 0.46707 0.46908 0.47208 0.47670 Eigenvalues --- 0.48034 0.49100 0.49239 0.51359 0.51787 Eigenvalues --- 0.53101 0.53199 0.53832 0.55318 0.58901 Eigenvalues --- 0.63922 0.66559 1.22297 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-1.03850001D-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= 1.86273671D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000768 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 3.29385 0.00000 0.00000 0.00000 0.00000 3.29386 R2 3.23651 -0.00000 0.00000 -0.00000 -0.00000 3.23651 R3 2.57216 0.00000 0.00000 0.00000 0.00000 2.57216 R4 2.54597 0.00000 0.00000 0.00000 0.00000 2.54597 R5 2.66381 0.00000 0.00000 0.00000 0.00000 2.66381 R6 1.84002 0.00000 0.00000 -0.00000 -0.00000 1.84002 R7 2.56750 -0.00000 0.00000 -0.00000 -0.00000 2.56750 R8 2.55077 0.00000 0.00000 0.00000 0.00000 2.55077 R9 2.73147 -0.00000 0.00000 -0.00000 -0.00000 2.73147 R10 2.50707 0.00000 0.00000 0.00000 0.00000 2.50707 R11 2.56883 -0.00000 0.00000 -0.00000 -0.00000 2.56883 R12 2.49931 -0.00000 0.00000 -0.00000 -0.00000 2.49931 R13 2.46989 -0.00000 0.00000 -0.00000 -0.00000 2.46989 R14 2.60580 0.00000 0.00000 0.00000 0.00000 2.60580 R15 2.20930 0.00000 0.00000 0.00000 0.00000 2.20930 R16 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 R17 2.04447 -0.00000 0.00000 -0.00000 -0.00000 2.04447 R18 2.93196 0.00000 0.00000 0.00000 0.00000 2.93196 R19 2.06372 -0.00000 0.00000 -0.00000 -0.00000 2.06372 R20 2.06478 -0.00000 0.00000 -0.00000 -0.00000 2.06478 R21 2.95539 -0.00000 0.00000 -0.00000 -0.00000 2.95539 R22 2.87127 -0.00000 0.00000 -0.00000 -0.00000 2.87127 R23 2.88751 -0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83495 0.00000 0.00000 0.00000 0.00000 2.83495 R25 2.06851 0.00000 0.00000 -0.00000 -0.00000 2.06851 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06420 -0.00000 0.00000 -0.00000 -0.00000 2.06420 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59902 0.00000 0.00000 0.00000 0.00000 2.59902 R30 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R31 2.76607 -0.00000 0.00000 -0.00000 -0.00000 2.76607 R32 2.69102 -0.00000 0.00000 -0.00000 -0.00000 2.69102 R33 2.65344 -0.00000 0.00000 0.00000 0.00000 2.65344 R34 2.65215 0.00000 0.00000 0.00000 0.00000 2.65215 R35 2.61437 -0.00000 0.00000 -0.00000 -0.00000 2.61437 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65395 0.00000 0.00000 0.00000 0.00000 2.65395 R38 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R39 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R40 2.61713 -0.00000 0.00000 -0.00000 -0.00000 2.61713 R41 2.05003 -0.00000 0.00000 0.00000 0.00000 2.05003 R42 2.04950 0.00000 0.00000 -0.00000 -0.00000 2.04950 R43 2.63742 0.00000 0.00000 0.00000 0.00000 2.63742 R44 2.63633 -0.00000 0.00000 0.00000 0.00000 2.63633 R45 2.62047 -0.00000 0.00000 0.00000 0.00000 2.62047 R46 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 R47 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62833 0.00000 0.00000 0.00000 0.00000 2.62833 R49 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R50 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R51 2.04846 -0.00000 0.00000 -0.00000 -0.00000 2.04846 A1 1.55967 -0.00000 0.00000 -0.00000 -0.00000 1.55967 A2 1.85594 0.00000 0.00000 -0.00000 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0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D86 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D87 -3.12741 -0.00000 0.00000 -0.00000 -0.00000 -3.12741 D88 0.00884 0.00000 0.00000 -0.00000 -0.00000 0.00884 D89 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 D90 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D91 0.00404 0.00000 0.00000 0.00000 0.00000 0.00404 D92 -3.13592 0.00000 0.00000 -0.00000 -0.00000 -3.13592 D93 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D94 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D95 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D96 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13543 0.00000 0.00000 0.00000 0.00000 -3.13543 D99 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D100 0.00429 -0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.12328 0.00000 0.00000 0.00000 0.00000 -3.12328 D102 0.01394 -0.00000 0.00000 -0.00000 -0.00000 0.01394 D103 -0.00621 0.00000 0.00000 0.00000 0.00000 -0.00621 D104 3.13101 -0.00000 0.00000 -0.00000 -0.00000 3.13101 D105 0.00809 -0.00000 0.00000 -0.00000 -0.00000 0.00808 D106 3.12285 -0.00000 0.00000 -0.00000 -0.00000 3.12285 D107 -3.10853 -0.00000 0.00000 -0.00000 -0.00000 -3.10853 D108 0.00624 -0.00000 0.00000 -0.00000 -0.00000 0.00624 D109 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D110 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D111 0.00518 0.00000 0.00000 0.00000 0.00000 0.00518 D112 -3.13595 0.00000 0.00000 0.00000 0.00000 -3.13595 D113 -3.13704 -0.00000 0.00000 -0.00000 -0.00000 -3.13704 D114 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D115 0.00408 -0.00000 0.00000 -0.00000 -0.00000 0.00408 D116 3.14041 -0.00000 0.00000 -0.00000 -0.00000 3.14041 D117 -0.00413 -0.00000 0.00000 -0.00000 -0.00000 -0.00413 D118 3.13174 0.00000 0.00000 0.00000 0.00000 3.13174 D119 -3.14040 0.00000 0.00000 -0.00000 -0.00000 -3.14040 D120 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D121 3.11406 0.00000 0.00000 0.00000 0.00000 3.11406 D122 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D123 -0.02194 0.00000 0.00000 0.00000 0.00000 -0.02194 D124 -3.13704 0.00000 0.00000 0.00000 0.00000 -3.13704 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.060136D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890235 8.112713 6.732099 2 9 0 -1.804529 10.942044 2.998715 3 9 0 2.390400 9.355621 -0.058858 4 8 0 1.185078 8.323522 4.462964 5 7 0 1.088219 11.287343 4.955009 6 7 0 2.376784 11.056264 5.318546 7 7 0 2.210876 12.976343 4.105497 8 7 0 -0.462407 7.304604 6.528021 9 7 0 3.546616 3.960602 12.096765 10 6 0 2.997469 12.100488 4.785222 11 6 0 1.015765 12.423749 4.230221 12 6 0 0.042950 10.324501 5.218877 13 6 0 0.055992 9.133195 4.224965 14 6 0 -1.257022 8.303433 4.407585 15 6 0 -1.268473 7.080384 3.491714 16 6 0 -1.411598 7.880969 5.838739 17 6 0 -2.156549 7.385189 8.098007 18 6 0 -0.861049 7.018909 7.816782 19 6 0 2.795860 4.482845 11.368444 20 6 0 0.074317 6.371315 8.737783 21 6 0 -0.235918 6.212524 10.097987 22 6 0 0.649515 5.594289 10.962720 23 6 0 1.880376 5.118539 10.482082 24 6 0 2.203290 5.274751 9.125648 25 6 0 1.308096 5.893837 8.269274 26 6 0 0.169224 9.636431 2.795789 27 6 0 1.243668 9.255301 1.990691 28 6 0 1.343007 9.741237 0.695732 29 6 0 0.407469 10.607258 0.150139 30 6 0 -0.664842 11.000039 0.944084 31 6 0 -0.761373 10.512779 2.236985 32 1 0 4.063968 12.235780 4.902376 33 1 0 0.080927 12.802380 3.838815 34 1 0 1.030320 7.881853 5.316818 35 1 0 -2.099524 8.952958 4.149758 36 1 0 -2.713762 7.254754 9.014455 37 1 0 -1.177007 6.586051 10.489429 38 1 0 0.400633 5.479014 12.012188 39 1 0 3.153641 4.907672 8.752905 40 1 0 1.555876 6.009143 7.219722 41 1 0 1.997109 8.584513 2.383453 42 1 0 0.520853 10.966075 -0.866169 43 1 0 -1.422437 11.682086 0.575422 44 1 0 -0.911162 10.853972 5.174669 45 1 0 0.179759 9.945152 6.234369 46 1 0 -0.405366 6.443569 3.699117 47 1 0 -2.177062 6.492934 3.641880 48 1 0 -1.227102 7.384085 2.442526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.808536 0.000000 3 F 8.691779 5.427976 0.000000 4 O 4.669217 4.235378 4.792171 0.000000 5 N 5.391143 3.509175 5.528661 3.005949 0.000000 6 N 6.197106 4.783099 5.639933 3.101623 1.358660 7 N 7.521654 4.635388 5.521205 4.777948 2.198807 8 N 2.566913 5.242925 7.465397 2.831406 4.554231 9 N 9.351617 12.655030 13.349241 9.104222 10.522810 10 C 7.372770 5.252883 5.600708 4.201676 2.082130 11 C 6.332556 3.415570 5.449701 4.110317 1.349810 12 C 3.973087 2.953583 5.856939 2.424825 1.445434 13 C 4.000920 2.870045 4.883653 1.409627 2.497761 14 C 2.847301 3.040879 5.861732 2.442811 3.834521 15 C 3.767746 3.929735 5.583065 2.916956 5.039220 16 C 1.743033 4.194080 7.170177 2.971756 4.316648 17 C 1.712686 6.227191 9.544203 5.025980 5.969402 18 C 2.547654 6.284497 8.835036 4.139655 5.496264 19 C 8.185555 11.529839 12.429464 8.064184 9.505229 20 C 3.980428 7.573541 9.573464 4.828973 6.285277 21 C 4.688851 8.673439 10.951626 6.182962 7.345566 22 C 6.063864 9.901827 11.775121 7.069820 8.288299 23 C 6.766549 10.173127 11.372089 6.854571 8.320469 24 C 6.302944 9.258516 10.052047 5.663248 7.401951 25 C 4.991223 7.934205 9.083673 4.517355 6.334241 26 C 5.213112 2.375185 3.627877 2.352692 2.869198 27 C 6.393403 3.626667 2.350683 2.642684 3.597296 28 C 7.550507 4.080766 1.347271 4.028263 4.538371 29 C 7.773017 3.622072 2.354207 4.941719 4.900277 30 C 6.840332 2.350268 3.611718 4.792543 4.386718 31 C 5.522537 1.361130 4.067381 3.679199 3.377662 32 H 8.289060 6.303724 5.975783 4.877178 3.123682 33 H 6.260341 2.778770 5.692598 4.654985 2.134447 34 H 4.174574 4.772288 5.737569 0.973697 3.425145 35 H 2.828377 2.316977 6.167172 3.359002 4.032306 36 H 2.444665 7.114206 10.620316 6.087634 6.869930 37 H 4.402656 8.687879 11.474462 6.701980 7.606786 38 H 6.756147 10.768014 12.833449 8.105390 9.165873 39 H 7.133330 9.700917 9.900199 5.826394 7.706503 40 H 4.942741 7.310454 8.054383 3.618502 5.762554 41 H 6.558921 4.515413 2.591171 2.247638 3.839827 42 H 8.804026 4.510578 2.596251 5.985311 5.857580 43 H 7.266328 2.562422 4.511372 5.761256 5.063596 44 H 3.722475 2.353855 6.366724 3.362131 2.057568 45 H 3.609769 3.924366 6.696207 2.603503 2.064834 46 H 4.261408 4.762824 5.515318 2.578216 5.222089 47 H 3.561145 4.510767 6.538513 3.915254 5.947498 48 H 4.658041 3.647169 4.819772 3.283798 5.187361 6 7 8 9 10 6 N 0.000000 7 N 2.277217 0.000000 8 N 4.857859 6.721882 0.000000 9 N 9.882368 12.121393 7.633186 0.000000 10 C 1.326682 1.359366 6.165111 10.955271 0.000000 11 C 2.215139 1.322576 5.802631 11.828465 2.083188 12 C 2.447896 3.601637 3.330018 10.004011 3.474387 13 C 3.206273 4.407673 2.986060 10.045169 4.215566 14 C 4.648922 5.826978 2.474939 10.052791 5.714974 15 C 5.694983 6.873495 3.149473 10.342390 6.713632 16 C 4.970406 6.487625 1.307009 8.894721 6.193069 17 C 6.461680 8.140980 2.311162 7.761698 7.731267 18 C 5.746737 7.661683 1.378928 6.862872 7.064061 19 C 8.943530 11.190715 6.481382 1.169113 10.070151 20 C 6.240296 8.345619 2.458078 5.399181 7.549237 21 C 7.289107 9.361943 3.740132 4.834650 8.564366 22 C 8.041973 10.195787 4.881403 3.513999 9.273887 23 C 7.884485 10.124977 5.089412 2.593140 9.080183 24 C 6.924595 9.193285 4.239564 3.515544 8.127773 25 C 6.041486 8.265225 2.856029 4.837154 7.315403 26 C 3.640542 4.127795 4.445889 11.407452 4.245985 27 C 3.949941 4.387943 5.225253 11.639164 4.356639 28 C 4.916137 4.779708 6.573606 12.971322 5.002723 29 C 5.549075 4.950727 7.234749 14.026908 5.515598 30 C 5.328280 4.708510 6.699073 13.844579 5.420134 31 C 4.431639 4.288910 5.366075 12.597820 4.810741 32 H 2.100249 2.148813 6.888200 10.977498 1.081411 33 H 3.241833 2.153617 6.144313 12.584982 3.145561 34 H 3.448167 5.367945 2.007103 8.226521 4.684991 35 H 5.082056 5.896536 3.324659 10.952508 6.024126 36 H 7.350162 9.004805 3.354614 7.716502 8.601494 37 H 7.703913 9.647185 4.088976 5.638185 8.965112 38 H 8.933965 11.045483 5.844116 3.494273 10.139847 39 H 7.085444 9.358988 4.875571 3.497538 8.216051 40 H 5.455437 7.659589 2.496024 5.652001 6.716358 41 H 3.855966 4.722213 4.986465 10.868761 4.373933 42 H 6.457810 5.622706 8.309466 15.042260 6.273655 43 H 6.109252 5.228527 7.451003 14.732758 6.118255 44 H 3.297304 3.923610 3.825044 10.738052 4.121027 45 H 2.626828 4.224412 2.733332 9.028746 3.832100 46 H 5.624932 7.048901 2.957589 9.607486 6.690264 47 H 6.661284 7.842419 3.453789 10.519424 7.715417 48 H 5.894437 6.771892 4.157205 11.301016 6.751273 11 12 13 14 15 11 C 0.000000 12 C 2.516079 0.000000 13 C 3.427672 1.551528 0.000000 14 C 4.708931 2.536304 1.563926 0.000000 15 C 5.857874 3.902206 2.550666 1.528005 0.000000 16 C 5.395950 2.910461 2.515186 1.500190 2.483938 17 C 7.100031 4.665484 4.790754 3.907881 4.701013 18 C 6.752640 4.300379 4.267590 3.664617 4.344651 19 C 10.825014 8.917434 8.953319 8.914948 9.236281 20 C 7.605025 5.292576 5.290921 4.925054 5.461420 21 C 8.635780 6.386848 6.565662 6.147782 6.742566 22 C 9.596989 7.465558 7.633706 7.344667 7.855131 23 C 9.653985 7.627549 7.654891 7.542303 7.913870 24 C 8.745490 6.740171 6.596603 6.588383 6.859640 25 C 7.683695 5.525966 5.330820 5.224809 5.556229 26 C 3.247056 2.522050 1.519411 2.531590 3.014077 27 C 3.886708 3.606396 2.533271 3.605673 3.646119 28 C 4.449222 4.742277 3.805471 4.754502 4.660202 29 C 4.507409 5.089688 4.347482 5.118983 5.139430 30 C 3.956020 4.385337 3.843031 4.429244 4.713649 31 C 3.283751 3.094199 2.554095 3.136620 3.689557 32 H 3.127086 4.463379 5.113589 6.634841 7.550034 33 H 1.081888 2.836529 3.689533 4.728016 5.889193 34 H 4.670088 2.636478 1.925438 2.497272 3.042664 35 H 4.664536 2.759409 2.164346 1.094608 2.151790 36 H 7.969741 5.606177 5.842884 4.944195 5.711386 37 H 8.835420 6.575943 6.873991 6.320176 7.015750 38 H 10.448289 8.351991 8.608871 8.279803 8.828860 39 H 9.028655 7.176893 6.924790 7.061654 7.208044 40 H 7.097606 4.991457 4.580167 4.591762 4.798183 41 H 4.371879 3.858228 2.731328 3.842589 3.762270 42 H 5.323810 6.137410 5.430947 6.169521 6.106671 43 H 4.455609 5.054906 4.690604 5.111569 5.450149 44 H 2.658803 1.092074 2.190525 2.685756 4.147285 45 H 3.295293 1.092633 2.170783 2.845474 4.222136 46 H 6.169622 4.191931 2.779111 2.164795 1.092476 47 H 6.761277 4.700668 3.506779 2.170411 1.092328 48 H 5.798666 4.238774 2.807634 2.169690 1.093042 16 17 18 19 20 16 C 0.000000 17 C 2.430029 0.000000 18 C 2.226860 1.375343 0.000000 19 C 7.734829 6.606490 5.693760 0.000000 20 C 3.590467 2.532591 1.463739 4.230070 0.000000 21 C 4.723042 3.010629 2.498988 3.714503 1.404142 22 C 5.977647 4.391799 3.769386 2.450860 2.425894 23 C 6.326828 5.207522 4.269736 1.424027 2.806043 24 C 5.537469 4.951585 3.761036 2.451202 2.425988 25 C 4.153665 3.775875 2.485101 3.716072 1.403459 26 C 3.852297 6.212152 5.755280 10.341618 6.780655 27 C 4.873058 7.235890 6.585941 10.636159 7.430209 28 C 6.123640 8.520067 7.935886 11.986170 8.811387 29 C 6.565198 8.951230 8.559369 13.002431 9.581327 30 C 5.851828 8.152972 7.944928 12.771749 9.094680 31 C 4.507976 6.788219 6.584163 11.506414 7.753095 32 H 7.058540 8.510883 7.743727 10.174780 8.063475 33 H 5.517935 7.245204 7.082378 11.544732 8.084462 34 H 2.497071 4.258853 3.251426 7.161883 3.859880 35 H 2.115433 4.248508 4.326827 9.800822 5.695651 36 H 3.488975 1.080451 2.218690 6.601566 2.937753 37 H 4.833297 2.705000 2.725846 4.580372 2.163374 38 H 6.867680 5.049108 4.643764 2.672802 3.409459 39 H 6.178533 5.896194 4.631565 2.673861 3.409504 40 H 3.770511 4.055489 2.686566 4.591191 2.151905 41 H 4.904412 7.165709 6.335712 9.909175 6.998063 42 H 7.629420 10.017369 9.637604 14.031881 10.655849 43 H 6.492389 8.694339 8.631204 13.642303 9.852345 44 H 3.087097 4.704184 4.657357 9.627882 5.810436 45 H 2.636246 3.935085 3.485715 7.939742 4.364689 46 H 2.767057 4.827373 4.182563 8.538786 5.061963 47 H 2.709016 4.544624 4.408894 9.405860 5.572408 48 H 3.437325 5.731348 5.399072 10.211437 6.507662 21 22 23 24 25 21 C 0.000000 22 C 1.383463 0.000000 23 C 2.413097 1.404410 0.000000 24 C 2.788297 2.427170 1.403065 0.000000 25 C 2.414484 2.788925 2.413527 1.384924 0.000000 26 C 8.075232 9.125149 9.078463 7.951653 6.727784 27 C 8.784982 9.708415 9.466886 8.226376 7.122092 28 C 10.165984 11.094555 10.836548 9.578782 8.494837 29 C 10.894370 11.920584 11.791715 10.593411 9.431215 30 C 10.339159 11.459613 11.491023 10.389567 9.144627 31 C 8.975725 10.115364 10.200897 9.147669 7.874379 32 H 9.042290 9.617466 9.303565 8.351891 7.690974 33 H 9.094164 10.150363 10.315640 9.440351 8.298366 34 H 5.220115 6.103620 5.919330 4.762356 3.570206 35 H 6.809143 8.078014 8.404802 7.536769 6.159586 36 H 2.898274 4.226643 5.274794 5.301903 4.310769 37 H 1.085540 2.131614 3.391347 3.873734 3.403525 38 H 2.146485 1.084719 2.158890 3.409312 3.873625 39 H 3.873113 3.409600 2.157713 1.084828 2.147663 40 H 3.396512 3.873451 3.397274 2.142668 1.084550 41 H 8.374173 9.184838 8.809903 7.513603 6.508254 42 H 11.974208 12.992123 12.838411 11.621453 10.478725 43 H 11.045505 12.216800 12.334125 11.283005 10.007747 44 H 6.799856 7.975055 8.297983 7.512506 6.253369 45 H 5.388213 6.442669 6.650666 5.853787 4.671953 46 H 6.405281 7.388774 7.279351 6.133389 4.911669 47 H 6.747443 7.898848 8.070944 7.123424 5.823918 48 H 7.807758 8.906108 8.911992 7.802628 6.526796 26 27 28 29 30 26 C 0.000000 27 C 1.395662 0.000000 28 C 2.408110 1.386695 0.000000 29 C 2.828203 2.432005 1.386684 0.000000 30 C 2.446203 2.789607 2.382796 1.390855 0.000000 31 C 1.395084 2.379517 2.720139 2.393751 1.385039 32 H 5.134526 5.031427 5.596627 6.213359 6.289418 33 H 3.334506 4.165249 4.565349 4.304826 3.490569 34 H 3.189923 3.604857 4.990943 5.874550 5.631825 35 H 2.729026 3.991230 4.939909 5.001867 4.065120 36 H 7.256431 8.306425 9.583378 9.977848 9.129958 37 H 8.385061 9.231095 10.593497 11.206319 10.528971 38 H 10.113341 10.742506 12.129171 12.923124 12.414503 39 H 8.170381 8.263015 9.568688 10.678685 10.614869 40 H 5.886528 6.162612 7.519062 8.511199 8.320113 41 H 2.148887 1.082540 2.148084 3.406779 3.872020 42 H 3.911718 3.407471 2.148418 1.083738 2.164265 43 H 3.412934 3.873033 3.380687 2.164412 1.083997 44 H 2.882483 4.163743 5.136179 5.200534 4.240267 45 H 3.452427 4.429063 5.663147 6.124385 5.460152 46 H 3.367569 3.680200 4.790798 5.531026 5.330943 47 H 4.012792 4.696646 5.623357 5.983286 5.466160 48 H 2.673497 3.132142 3.900374 4.279685 3.954313 31 32 33 34 35 31 C 0.000000 32 H 5.775549 0.000000 33 H 2.918493 4.161348 0.000000 34 H 4.429143 5.322731 5.224693 0.000000 35 H 2.807560 7.023674 4.434986 3.507879 0.000000 36 H 7.769212 9.362556 8.085400 5.299426 5.189071 37 H 9.148485 9.518531 9.189984 5.771248 6.829693 38 H 11.056385 10.470117 10.978976 7.141297 8.951920 39 H 9.444669 8.328052 9.793685 5.016069 8.071496 40 H 7.104932 7.101524 7.730076 2.721085 5.608269 41 H 3.368811 4.893734 4.855948 3.167497 4.476381 42 H 3.388089 6.887810 5.069757 6.928298 6.006542 43 H 2.136604 7.009262 3.763628 6.552756 4.547798 44 H 2.961222 5.170635 2.562234 3.552893 2.465056 45 H 4.145722 4.701943 3.729906 2.412998 3.244253 46 H 4.338553 7.414344 6.378908 2.597462 3.061091 47 H 4.487433 8.574357 6.704208 3.875798 2.513100 48 H 3.169839 7.588494 5.746172 3.688534 2.477323 36 37 38 39 40 36 H 0.000000 37 H 2.232561 0.000000 38 H 4.673233 2.456272 0.000000 39 H 6.324842 4.958527 4.304465 0.000000 40 H 4.796084 4.300286 4.958160 2.473204 0.000000 41 H 8.242011 8.931725 10.242333 7.444907 5.496974 42 H 11.039174 12.288896 13.999085 11.668865 9.540655 43 H 9.616968 11.149769 13.137781 11.563062 9.230350 44 H 5.563065 6.821473 8.795603 8.042691 5.808691 45 H 4.831106 5.588373 7.306050 6.368925 4.284483 46 H 5.851455 6.835501 8.407565 6.369167 4.053377 47 H 5.452795 6.920818 8.816723 7.553279 5.193249 48 H 6.739224 8.086534 9.892282 8.071209 5.697108 41 42 43 44 45 41 H 0.000000 42 H 4.290829 0.000000 43 H 4.955525 2.523338 0.000000 44 H 4.625946 6.209264 4.701090 0.000000 45 H 4.470308 7.181662 6.132508 1.771730 0.000000 46 H 3.476564 6.492517 6.183362 4.678112 4.362449 47 H 4.835498 6.900018 6.074531 4.792765 4.918680 48 H 3.440939 5.180103 4.690101 4.427702 4.787108 46 47 48 46 H 0.000000 47 H 1.773307 0.000000 48 H 1.771678 1.770600 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): 0.2419952 0.0696855 0.0645652 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 3124.6378658016 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-12668.chk" B after Tr= -0.000002 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 434. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2343 102. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1621. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2905 2745. Error on total polarization charges = 0.00862 SCF Done: E(RM06L) = -1795.28593495 A.U. after 2 cycles NFock= 2 Conv=0.99D-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 0.000000604 -0.000000461 0.000001511 2 9 -0.000001217 0.000000050 0.000001229 3 9 -0.000002480 0.000000860 -0.000000946 4 8 -0.000000190 0.000000342 -0.000000400 5 7 -0.000000326 0.000000145 0.000000062 6 7 -0.000000547 -0.000000049 -0.000000458 7 7 -0.000001288 0.000000377 0.000000265 8 7 0.000000701 -0.000000176 0.000000173 9 7 0.000003428 -0.000000654 -0.000002088 10 6 -0.000000500 0.000000397 -0.000001235 11 6 -0.000000893 0.000000164 -0.000000352 12 6 -0.000000082 0.000000454 0.000000520 13 6 -0.000000861 -0.000000227 0.000000002 14 6 -0.000000402 0.000000129 0.000000634 15 6 -0.000000822 0.000000085 0.000000581 16 6 0.000000194 -0.000000237 0.000000677 17 6 0.000001308 -0.000000500 0.000000760 18 6 0.000001214 -0.000000596 0.000000771 19 6 0.000003391 -0.000000435 -0.000001404 20 6 0.000001689 -0.000000416 -0.000000202 21 6 0.000002289 -0.000000573 -0.000000233 22 6 0.000002631 -0.000000635 -0.000000471 23 6 0.000002534 -0.000000560 -0.000001261 24 6 0.000002034 -0.000000295 -0.000001451 25 6 0.000001442 -0.000000195 -0.000000722 26 6 -0.000001399 0.000000497 0.000000287 27 6 -0.000001419 0.000000448 -0.000000442 28 6 -0.000002400 0.000000715 -0.000000169 29 6 -0.000002743 0.000000740 0.000000221 30 6 -0.000002392 0.000000459 0.000001001 31 6 -0.000001884 0.000000470 0.000000574 32 1 -0.000000619 0.000000430 -0.000001156 33 1 -0.000001127 0.000000162 0.000000733 34 1 -0.000000010 -0.000000010 -0.000000285 35 1 -0.000000711 -0.000000066 0.000001200 36 1 0.000001786 -0.000000735 0.000001216 37 1 0.000002552 -0.000000815 0.000000469 38 1 0.000003309 -0.000000855 -0.000000369 39 1 0.000001871 -0.000000175 -0.000001742 40 1 0.000001063 -0.000000101 -0.000000904 41 1 -0.000001441 0.000000541 -0.000000673 42 1 -0.000003092 0.000000837 0.000000206 43 1 -0.000002479 0.000000424 0.000001196 44 1 -0.000000430 -0.000000126 0.000000855 45 1 0.000000226 -0.000000231 0.000000284 46 1 -0.000000595 0.000000126 0.000000059 47 1 -0.000000644 -0.000000002 0.000000900 48 1 -0.000001273 0.000000270 0.000000576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003428 RMS 0.000001138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000301 RMS 0.000000071 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 10 11 12 13 14 15 16 17 18 20 19 21 22 23 24 25 26 27 28 29 30 31 32 33 37 DE= 9.09D-12 DEPred=-1.06D-11 R=-8.58D-01 Trust test=-8.58D-01 RLast= 3.09D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 0 0 0 0 0 1 1 1 -1 0 -1 -1 1 1 ITU= 1 -1 1 1 -1 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00187 0.00252 0.00326 0.00362 0.00632 Eigenvalues --- 0.00782 0.01015 0.01137 0.01345 0.01624 Eigenvalues --- 0.01651 0.01820 0.01912 0.02015 0.02046 Eigenvalues --- 0.02051 0.02122 0.02131 0.02154 0.02174 Eigenvalues --- 0.02184 0.02200 0.02210 0.02214 0.02231 Eigenvalues --- 0.02234 0.02247 0.02261 0.02266 0.02363 Eigenvalues --- 0.02423 0.02503 0.03512 0.03990 0.04352 Eigenvalues --- 0.04652 0.04987 0.05205 0.05530 0.05563 Eigenvalues --- 0.05632 0.05989 0.06053 0.06797 0.07247 Eigenvalues --- 0.07698 0.08011 0.08826 0.09776 0.12479 Eigenvalues --- 0.15295 0.15647 0.15743 0.15987 0.15998 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16015 Eigenvalues --- 0.16023 0.16106 0.16145 0.16392 0.16704 Eigenvalues --- 0.19037 0.19666 0.20445 0.22030 0.22388 Eigenvalues --- 0.22871 0.23072 0.23505 0.23782 0.24001 Eigenvalues --- 0.24095 0.24616 0.24712 0.24976 0.25014 Eigenvalues --- 0.25091 0.25354 0.25734 0.26009 0.26487 Eigenvalues --- 0.29463 0.29609 0.30302 0.30348 0.32318 Eigenvalues --- 0.33239 0.33770 0.34400 0.34497 0.34544 Eigenvalues --- 0.34608 0.34783 0.35198 0.35303 0.35393 Eigenvalues --- 0.35443 0.35468 0.35502 0.35538 0.35632 Eigenvalues --- 0.35844 0.35951 0.36356 0.36804 0.37901 Eigenvalues --- 0.38882 0.39733 0.41503 0.41922 0.42278 Eigenvalues --- 0.43403 0.44056 0.45179 0.45526 0.46121 Eigenvalues --- 0.46561 0.46707 0.46954 0.47223 0.47647 Eigenvalues --- 0.48080 0.49095 0.49246 0.51343 0.51888 Eigenvalues --- 0.53060 0.53186 0.53869 0.55311 0.59018 Eigenvalues --- 0.63737 0.66739 1.22290 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-6.25244473D-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= 1.87473906D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000487 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 3.29386 0.00000 0.00000 -0.00000 -0.00000 3.29386 R2 3.23651 -0.00000 0.00000 -0.00000 -0.00000 3.23651 R3 2.57216 -0.00000 0.00000 -0.00000 -0.00000 2.57216 R4 2.54597 0.00000 0.00000 0.00000 0.00000 2.54597 R5 2.66381 0.00000 0.00000 0.00000 0.00000 2.66381 R6 1.84002 0.00000 0.00000 0.00000 0.00000 1.84002 R7 2.56750 -0.00000 0.00000 -0.00000 -0.00000 2.56749 R8 2.55077 0.00000 0.00000 -0.00000 -0.00000 2.55077 R9 2.73147 -0.00000 0.00000 -0.00000 -0.00000 2.73147 R10 2.50707 0.00000 0.00000 0.00000 0.00000 2.50707 R11 2.56883 -0.00000 0.00000 0.00000 0.00000 2.56883 R12 2.49931 -0.00000 0.00000 -0.00000 -0.00000 2.49931 R13 2.46989 0.00000 0.00000 0.00000 0.00000 2.46989 R14 2.60580 0.00000 0.00000 0.00000 0.00000 2.60580 R15 2.20930 -0.00000 0.00000 0.00000 0.00000 2.20930 R16 2.04357 -0.00000 0.00000 0.00000 0.00000 2.04357 R17 2.04447 -0.00000 0.00000 -0.00000 -0.00000 2.04447 R18 2.93196 0.00000 0.00000 0.00000 0.00000 2.93196 R19 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 R20 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 R21 2.95539 -0.00000 0.00000 -0.00000 -0.00000 2.95539 R22 2.87127 0.00000 0.00000 0.00000 0.00000 2.87127 R23 2.88751 -0.00000 0.00000 0.00000 0.00000 2.88751 R24 2.83495 0.00000 0.00000 0.00000 0.00000 2.83495 R25 2.06851 0.00000 0.00000 0.00000 0.00000 2.06851 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06420 0.00000 0.00000 0.00000 0.00000 2.06420 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59902 -0.00000 0.00000 -0.00000 -0.00000 2.59902 R30 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R31 2.76607 -0.00000 0.00000 -0.00000 -0.00000 2.76607 R32 2.69102 0.00000 0.00000 0.00000 0.00000 2.69102 R33 2.65344 -0.00000 0.00000 -0.00000 -0.00000 2.65344 R34 2.65215 -0.00000 0.00000 -0.00000 -0.00000 2.65215 R35 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65395 0.00000 0.00000 0.00000 0.00000 2.65395 R38 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R39 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R40 2.61713 0.00000 0.00000 0.00000 0.00000 2.61713 R41 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R42 2.04950 0.00000 0.00000 0.00000 0.00000 2.04950 R43 2.63742 0.00000 0.00000 0.00000 0.00000 2.63742 R44 2.63633 0.00000 0.00000 0.00000 0.00000 2.63633 R45 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R46 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 R47 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62833 0.00000 0.00000 0.00000 0.00000 2.62833 R49 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R50 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61734 R51 2.04846 -0.00000 0.00000 -0.00000 -0.00000 2.04846 A1 1.55967 -0.00000 0.00000 -0.00000 -0.00000 1.55967 A2 1.85594 0.00000 0.00000 0.00000 0.00000 1.85594 A3 1.91534 0.00000 0.00000 0.00000 0.00000 1.91534 A4 2.12199 -0.00000 0.00000 0.00000 0.00000 2.12199 A5 2.23956 -0.00000 0.00000 -0.00000 -0.00000 2.23956 A6 1.77448 -0.00000 0.00000 -0.00000 -0.00000 1.77448 A7 1.77881 0.00000 0.00000 0.00000 0.00000 1.77881 A8 1.95444 0.00000 0.00000 0.00000 0.00000 1.95444 A9 2.02353 -0.00000 0.00000 -0.00000 -0.00000 2.02353 A10 2.11334 -0.00000 0.00000 -0.00000 -0.00000 2.11334 A11 2.14627 0.00000 0.00000 0.00000 0.00000 2.14627 A12 1.93253 -0.00000 0.00000 -0.00000 -0.00000 1.93253 A13 2.13564 0.00000 0.00000 -0.00000 -0.00000 2.13564 A14 2.21488 0.00000 0.00000 0.00000 0.00000 2.21488 A15 1.96974 -0.00000 0.00000 -0.00000 -0.00000 1.96974 A16 1.87701 0.00000 0.00000 0.00000 0.00000 1.87701 A17 1.88640 0.00000 0.00000 0.00000 0.00000 1.88640 A18 1.93230 0.00000 0.00000 -0.00000 -0.00000 1.93230 A19 1.90471 -0.00000 0.00000 -0.00000 -0.00000 1.90471 A20 1.89161 0.00000 0.00000 0.00000 0.00000 1.89161 A21 1.91729 -0.00000 0.00000 -0.00000 -0.00000 1.91729 A22 1.92624 0.00000 0.00000 0.00000 0.00000 1.92624 A23 1.86435 -0.00000 0.00000 0.00000 0.00000 1.86435 A24 1.90236 -0.00000 0.00000 -0.00000 -0.00000 1.90236 A25 1.92717 0.00000 0.00000 -0.00000 -0.00000 1.92717 A26 1.92637 0.00000 0.00000 0.00000 0.00000 1.92637 A27 1.94011 0.00000 0.00000 0.00000 0.00000 1.94011 A28 1.92550 -0.00000 0.00000 -0.00000 -0.00000 1.92550 A29 1.87954 0.00000 0.00000 0.00000 0.00000 1.87954 A30 1.92371 0.00000 0.00000 0.00000 0.00000 1.92371 A31 1.90499 -0.00000 0.00000 -0.00000 -0.00000 1.90499 A32 1.88862 -0.00000 0.00000 -0.00000 -0.00000 1.88862 A33 1.92502 0.00000 0.00000 0.00000 0.00000 1.92502 A34 1.93296 -0.00000 0.00000 -0.00000 -0.00000 1.93296 A35 1.93121 -0.00000 0.00000 -0.00000 -0.00000 1.93121 A36 1.89396 -0.00000 0.00000 0.00000 0.00000 1.89396 A37 1.89050 0.00000 0.00000 0.00000 0.00000 1.89050 A38 1.88901 0.00000 0.00000 0.00000 0.00000 1.88901 A39 1.98713 -0.00000 0.00000 -0.00000 -0.00000 1.98713 A40 2.13994 -0.00000 0.00000 0.00000 0.00000 2.13994 A41 2.15611 0.00000 0.00000 0.00000 0.00000 2.15611 A42 1.93218 0.00000 0.00000 0.00000 0.00000 1.93218 A43 2.10229 -0.00000 0.00000 -0.00000 -0.00000 2.10229 A44 2.24858 -0.00000 0.00000 -0.00000 -0.00000 2.24858 A45 1.99132 -0.00000 0.00000 -0.00000 -0.00000 1.99132 A46 2.08862 -0.00000 0.00000 -0.00000 -0.00000 2.08862 A47 2.20321 0.00000 0.00000 0.00000 0.00000 2.20321 A48 2.11574 0.00000 0.00000 0.00000 0.00000 2.11574 A49 2.09698 -0.00000 0.00000 -0.00000 -0.00000 2.09698 A50 2.07047 0.00000 0.00000 -0.00000 -0.00000 2.07047 A51 2.11136 0.00000 0.00000 0.00000 0.00000 2.11136 A52 2.09664 0.00000 0.00000 0.00000 0.00000 2.09664 A53 2.07513 -0.00000 0.00000 -0.00000 -0.00000 2.07513 A54 2.09254 -0.00000 0.00000 0.00000 0.00000 2.09254 A55 2.10062 0.00000 0.00000 0.00000 0.00000 2.10062 A56 2.09002 -0.00000 0.00000 -0.00000 -0.00000 2.09002 A57 2.09629 0.00000 0.00000 0.00000 0.00000 2.09629 A58 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A59 2.08846 -0.00000 0.00000 -0.00000 -0.00000 2.08846 A60 2.09302 -0.00000 0.00000 -0.00000 -0.00000 2.09302 A61 2.08992 -0.00000 0.00000 -0.00000 -0.00000 2.08992 A62 2.10024 0.00000 0.00000 0.00000 0.00000 2.10024 A63 2.11052 0.00000 0.00000 0.00000 0.00000 2.11052 A64 2.08028 -0.00000 0.00000 0.00000 0.00000 2.08028 A65 2.09238 -0.00000 0.00000 -0.00000 -0.00000 2.09237 A66 2.10543 -0.00000 0.00000 -0.00000 -0.00000 2.10543 A67 2.13543 0.00000 0.00000 0.00000 0.00000 2.13543 A68 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 A69 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A70 2.08947 -0.00000 0.00000 -0.00000 -0.00000 2.08947 A71 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A72 2.06966 0.00000 0.00000 0.00000 0.00000 2.06966 A73 2.07473 -0.00000 0.00000 -0.00000 -0.00000 2.07473 A74 2.13879 -0.00000 0.00000 0.00000 0.00000 2.13879 A75 2.06226 0.00000 0.00000 0.00000 0.00000 2.06226 A76 2.10037 -0.00000 0.00000 -0.00000 -0.00000 2.10037 A77 2.12055 0.00000 0.00000 0.00000 0.00000 2.12055 A78 2.07972 0.00000 0.00000 0.00000 0.00000 2.07972 A79 2.12043 -0.00000 0.00000 -0.00000 -0.00000 2.12043 A80 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A81 2.07735 -0.00000 0.00000 -0.00000 -0.00000 2.07735 A82 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 A83 2.15125 -0.00000 0.00000 -0.00000 -0.00000 2.15125 A84 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 A85 3.14216 0.00000 0.00000 0.00001 0.00001 3.14217 D1 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D2 3.13717 0.00000 0.00000 0.00000 0.00000 3.13717 D3 0.00456 0.00000 0.00000 0.00000 0.00000 0.00456 D4 -3.12094 -0.00000 0.00000 -0.00000 -0.00000 -3.12094 D5 1.21981 -0.00000 0.00000 0.00000 0.00000 1.21981 D6 -0.87828 0.00000 0.00000 0.00000 0.00000 -0.87828 D7 -2.97285 -0.00000 0.00000 0.00000 0.00000 -2.97285 D8 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D9 3.04110 0.00000 0.00000 0.00000 0.00000 3.04110 D10 -0.01284 -0.00000 0.00000 -0.00001 -0.00001 -0.01284 D11 -3.13736 0.00000 0.00000 0.00000 0.00000 -3.13735 D12 -3.03402 -0.00000 0.00000 -0.00001 -0.00001 -3.03403 D13 0.12464 0.00000 0.00000 -0.00000 -0.00000 0.12464 D14 -1.35174 0.00000 0.00000 -0.00000 -0.00000 -1.35174 D15 2.79517 0.00000 0.00000 -0.00000 -0.00000 2.79517 D16 0.75633 -0.00000 0.00000 -0.00000 -0.00000 0.75633 D17 1.65675 0.00000 0.00000 0.00000 0.00000 1.65675 D18 -0.47953 0.00000 0.00000 0.00000 0.00000 -0.47952 D19 -2.51836 -0.00000 0.00000 0.00000 0.00000 -2.51836 D20 -0.00505 0.00000 0.00000 0.00000 0.00000 -0.00505 D21 3.12659 -0.00000 0.00000 -0.00000 -0.00000 3.12659 D22 -0.00223 -0.00000 0.00000 -0.00001 -0.00001 -0.00224 D23 -3.13367 0.00000 0.00000 0.00000 0.00000 -3.13367 D24 0.00890 0.00000 0.00000 0.00001 0.00001 0.00890 D25 3.13245 0.00000 0.00000 -0.00000 -0.00000 3.13245 D26 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D27 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D28 0.00838 -0.00000 0.00000 -0.00000 -0.00000 0.00838 D29 -3.14073 0.00000 0.00000 0.00000 0.00000 -3.14073 D30 1.22016 -0.00000 0.00000 -0.00000 -0.00000 1.22015 D31 -2.95051 -0.00000 0.00000 -0.00000 -0.00000 -2.95051 D32 -0.83166 0.00000 0.00000 -0.00000 -0.00000 -0.83166 D33 -2.95805 -0.00000 0.00000 -0.00000 -0.00000 -2.95805 D34 -0.84553 0.00000 0.00000 -0.00000 -0.00000 -0.84553 D35 1.27332 0.00000 0.00000 0.00000 0.00000 1.27332 D36 -0.87744 -0.00000 0.00000 -0.00000 -0.00000 -0.87744 D37 1.23508 -0.00000 0.00000 -0.00000 -0.00000 1.23508 D38 -2.92926 0.00000 0.00000 -0.00000 -0.00000 -2.92926 D39 -0.99210 -0.00000 0.00000 -0.00000 -0.00000 -0.99210 D40 1.14745 -0.00000 0.00000 -0.00000 -0.00000 1.14745 D41 -3.07801 -0.00000 0.00000 -0.00000 -0.00000 -3.07801 D42 -3.09914 0.00000 0.00000 -0.00000 -0.00000 -3.09914 D43 -0.95959 0.00000 0.00000 -0.00000 -0.00000 -0.95959 D44 1.09813 0.00000 0.00000 -0.00000 -0.00000 1.09813 D45 1.06471 0.00000 0.00000 -0.00000 -0.00000 1.06471 D46 -3.07893 0.00000 0.00000 -0.00000 -0.00000 -3.07893 D47 -1.02121 0.00000 0.00000 -0.00000 -0.00000 -1.02121 D48 0.01703 0.00000 0.00000 -0.00000 -0.00000 0.01703 D49 -3.09870 0.00000 0.00000 -0.00000 -0.00000 -3.09870 D50 2.10118 -0.00000 0.00000 -0.00000 -0.00000 2.10118 D51 -1.01455 -0.00000 0.00000 -0.00000 -0.00000 -1.01455 D52 -2.07746 -0.00000 0.00000 -0.00000 -0.00000 -2.07746 D53 1.09000 -0.00000 0.00000 -0.00000 -0.00000 1.08999 D54 1.02096 -0.00000 0.00000 -0.00000 -0.00000 1.02096 D55 3.11788 -0.00000 0.00000 -0.00000 -0.00000 3.11788 D56 -1.07053 -0.00000 0.00000 -0.00000 -0.00000 -1.07053 D57 -1.11963 0.00000 0.00000 -0.00000 -0.00000 -1.11963 D58 0.97730 0.00000 0.00000 -0.00000 -0.00000 0.97730 D59 3.07207 0.00000 0.00000 -0.00000 -0.00000 3.07207 D60 3.09163 0.00000 0.00000 -0.00000 -0.00000 3.09163 D61 -1.09463 0.00000 0.00000 -0.00000 -0.00000 -1.09463 D62 1.00014 0.00000 0.00000 -0.00000 -0.00000 1.00014 D63 2.27988 -0.00000 0.00000 0.00000 0.00000 2.27988 D64 -0.86662 0.00000 0.00000 0.00000 0.00000 -0.86662 D65 -1.85417 0.00000 0.00000 0.00000 0.00000 -1.85417 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0.00000 0.00000 3.13855 D85 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D86 3.13905 -0.00000 0.00000 -0.00000 -0.00000 3.13905 D87 -3.12741 0.00000 0.00000 -0.00000 -0.00000 -3.12741 D88 0.00884 -0.00000 0.00000 -0.00000 -0.00000 0.00884 D89 3.14033 -0.00000 0.00000 -0.00000 -0.00000 3.14033 D90 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D91 0.00404 -0.00000 0.00000 -0.00000 -0.00000 0.00404 D92 -3.13592 0.00000 0.00000 -0.00000 -0.00000 -3.13592 D93 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D94 0.00175 0.00000 0.00000 0.00000 0.00000 0.00175 D95 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 D96 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D97 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D98 -3.13543 -0.00000 0.00000 -0.00000 -0.00000 -3.13543 D99 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D100 0.00429 -0.00000 0.00000 0.00000 0.00000 0.00429 D101 -3.12328 0.00000 0.00000 0.00000 0.00000 -3.12328 D102 0.01394 -0.00000 0.00000 0.00000 0.00000 0.01394 D103 -0.00621 0.00000 0.00000 -0.00000 -0.00000 -0.00621 D104 3.13101 -0.00000 0.00000 -0.00000 -0.00000 3.13101 D105 0.00808 0.00000 0.00000 0.00000 0.00000 0.00809 D106 3.12285 -0.00000 0.00000 -0.00000 -0.00000 3.12285 D107 -3.10853 0.00000 0.00000 0.00000 0.00000 -3.10853 D108 0.00624 -0.00000 0.00000 0.00000 0.00000 0.00624 D109 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D110 0.00124 0.00000 0.00000 -0.00000 -0.00000 0.00124 D111 0.00518 0.00000 0.00000 -0.00000 -0.00000 0.00518 D112 -3.13595 0.00000 0.00000 0.00000 0.00000 -3.13595 D113 -3.13704 0.00000 0.00000 0.00000 0.00000 -3.13704 D114 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D115 0.00408 -0.00000 0.00000 0.00000 0.00000 0.00408 D116 3.14041 -0.00000 0.00000 -0.00000 -0.00000 3.14041 D117 -0.00413 -0.00000 0.00000 -0.00000 -0.00000 -0.00413 D118 3.13174 -0.00000 0.00000 -0.00000 -0.00000 3.13174 D119 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D120 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D121 3.11406 -0.00000 0.00000 -0.00000 -0.00000 3.11406 D122 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D123 -0.02194 -0.00000 0.00000 -0.00000 -0.00000 -0.02194 D124 -3.13704 0.00000 0.00000 0.00000 0.00000 -3.13704 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-6.122970D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890238 8.112713 6.732099 2 9 0 -1.804530 10.942043 2.998713 3 9 0 2.390404 9.355622 -0.058856 4 8 0 1.185075 8.323519 4.462963 5 7 0 1.088221 11.287338 4.955009 6 7 0 2.376785 11.056256 5.318546 7 7 0 2.210879 12.976341 4.105506 8 7 0 -0.462409 7.304603 6.528021 9 7 0 3.546622 3.960606 12.096762 10 6 0 2.997471 12.100482 4.785226 11 6 0 1.015768 12.423746 4.230224 12 6 0 0.042950 10.324498 5.218876 13 6 0 0.055990 9.133193 4.224964 14 6 0 -1.257026 8.303433 4.407584 15 6 0 -1.268480 7.080384 3.491713 16 6 0 -1.411601 7.880969 5.838739 17 6 0 -2.156551 7.385189 8.098007 18 6 0 -0.861051 7.018910 7.816782 19 6 0 2.795865 4.482853 11.368443 20 6 0 0.074317 6.371316 8.737782 21 6 0 -0.235919 6.212521 10.097985 22 6 0 0.649516 5.594288 10.962718 23 6 0 1.880379 5.118544 10.482081 24 6 0 2.203294 5.274760 9.125647 25 6 0 1.308098 5.893845 8.269274 26 6 0 0.169223 9.636430 2.795788 27 6 0 1.243668 9.255301 1.990692 28 6 0 1.343009 9.741237 0.695732 29 6 0 0.407472 10.607258 0.150139 30 6 0 -0.664841 11.000039 0.944083 31 6 0 -0.761374 10.512778 2.236983 32 1 0 4.063971 12.235775 4.902384 33 1 0 0.080931 12.802379 3.838819 34 1 0 1.030316 7.881850 5.316816 35 1 0 -2.099527 8.952959 4.149759 36 1 0 -2.713763 7.254755 9.014455 37 1 0 -1.177010 6.586043 10.489428 38 1 0 0.400632 5.479009 12.012185 39 1 0 3.153647 4.907686 8.752904 40 1 0 1.555879 6.009154 7.219723 41 1 0 1.997109 8.584513 2.383455 42 1 0 0.520857 10.966076 -0.866169 43 1 0 -1.422435 11.682086 0.575420 44 1 0 -0.911162 10.853971 5.174669 45 1 0 0.179758 9.945148 6.234368 46 1 0 -0.405373 6.443568 3.699114 47 1 0 -2.177069 6.492936 3.641880 48 1 0 -1.227110 7.384085 2.442525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.808538 0.000000 3 F 8.691781 5.427976 0.000000 4 O 4.669217 4.235379 4.792171 0.000000 5 N 5.391143 3.509178 5.528657 3.005947 0.000000 6 N 6.197105 4.783102 5.639929 3.101621 1.358660 7 N 7.521653 4.635393 5.521209 4.777950 2.198806 8 N 2.566913 5.242925 7.465398 2.831405 4.554228 9 N 9.351618 12.655029 13.349235 9.104218 10.522802 10 C 7.372769 5.252887 5.600707 4.201676 2.082130 11 C 6.332556 3.415574 5.449698 4.110316 1.349809 12 C 3.973087 2.953586 5.856938 2.424824 1.445434 13 C 4.000920 2.870046 4.883653 1.409627 2.497761 14 C 2.847301 3.040879 5.861735 2.442811 3.834521 15 C 3.767745 3.929733 5.583070 2.916958 5.039220 16 C 1.743033 4.194081 7.170179 2.971756 4.316647 17 C 1.712686 6.227192 9.544203 5.025979 5.969401 18 C 2.547654 6.284498 8.835036 4.139654 5.496261 19 C 8.185557 11.529837 12.429458 8.064180 9.505219 20 C 3.980428 7.573541 9.573463 4.828970 6.285272 21 C 4.688851 8.673441 10.951625 6.182961 7.345564 22 C 6.063865 9.901828 11.775118 7.069818 8.288296 23 C 6.766550 10.173126 11.372085 6.854567 8.320460 24 C 6.302945 9.258513 10.052041 5.663242 7.401939 25 C 4.991223 7.934202 9.083669 4.517350 6.334230 26 C 5.213113 2.375185 3.627877 2.352693 2.869197 27 C 6.393405 3.626667 2.350683 2.642684 3.597293 28 C 7.550509 4.080766 1.347271 4.028263 4.538368 29 C 7.773019 3.622072 2.354207 4.941719 4.900276 30 C 6.840334 2.350268 3.611719 4.792543 4.386718 31 C 5.522539 1.361130 4.067381 3.679200 3.377664 32 H 8.289059 6.303729 5.975785 4.877179 3.123682 33 H 6.260341 2.778775 5.692597 4.654984 2.134446 34 H 4.174573 4.772288 5.737569 0.973698 3.425144 35 H 2.828377 2.316977 6.167175 3.359003 4.032306 36 H 2.444664 7.114207 10.620317 6.087632 6.869928 37 H 4.402657 8.687884 11.474463 6.701980 7.606789 38 H 6.756148 10.768016 12.833447 8.105389 9.165872 39 H 7.133330 9.700912 9.900191 5.826386 7.706487 40 H 4.942741 7.310449 8.054377 3.618494 5.762539 41 H 6.558922 4.515412 2.591172 2.247637 3.839823 42 H 8.804029 4.510578 2.596251 5.985311 5.857578 43 H 7.266331 2.562422 4.511372 5.761257 5.063598 44 H 3.722475 2.353858 6.366723 3.362131 2.057569 45 H 3.609768 3.924368 6.696206 2.603502 2.064834 46 H 4.261408 4.762822 5.515322 2.578218 5.222089 47 H 3.561144 4.510765 6.538519 3.915256 5.947497 48 H 4.658040 3.647166 4.819779 3.283801 5.187361 6 7 8 9 10 6 N 0.000000 7 N 2.277217 0.000000 8 N 4.857855 6.721879 0.000000 9 N 9.882357 12.121380 7.633186 0.000000 10 C 1.326683 1.359366 6.165107 10.955258 0.000000 11 C 2.215139 1.322576 5.802628 11.828456 2.083189 12 C 2.447896 3.601636 3.330016 10.004006 3.474387 13 C 3.206273 4.407676 2.986059 10.045166 4.215567 14 C 4.648922 5.826980 2.474939 10.052791 5.714975 15 C 5.694983 6.873499 3.149474 10.342392 6.713635 16 C 4.970405 6.487625 1.307009 8.894721 6.193068 17 C 6.461677 8.140976 2.311162 7.761700 7.731264 18 C 5.746733 7.661678 1.378928 6.862873 7.064057 19 C 8.943518 11.190701 6.481382 1.169113 10.070136 20 C 6.240289 8.345612 2.458078 5.399182 7.549230 21 C 7.289104 9.361938 3.740132 4.834650 8.564362 22 C 8.041967 10.195779 4.881403 3.514000 9.273880 23 C 7.884475 10.124965 5.089411 2.593140 9.080170 24 C 6.924580 9.193270 4.239563 3.515545 8.127757 25 C 6.041472 8.265212 2.856028 4.837154 7.315389 26 C 3.640542 4.127800 4.445889 11.407449 4.245987 27 C 3.949938 4.387947 5.225253 11.639159 4.356639 28 C 4.916134 4.779713 6.573606 12.971317 5.002723 29 C 5.549074 4.950733 7.234749 14.026904 5.515600 30 C 5.328281 4.708518 6.699073 13.844576 5.420138 31 C 4.431641 4.288917 5.366075 12.597818 4.810745 32 H 2.100249 2.148814 6.888197 10.977483 1.081411 33 H 3.241833 2.153617 6.144311 12.584974 3.145561 34 H 3.448165 5.367946 2.007102 8.226518 4.684991 35 H 5.082056 5.896538 3.324659 10.952508 6.024127 36 H 7.350159 9.004800 3.354614 7.716505 8.601490 37 H 7.703914 9.647184 4.088977 5.638185 8.965112 38 H 8.933962 11.045477 5.844117 3.494274 10.139842 39 H 7.085425 9.358969 4.875570 3.497538 8.216031 40 H 5.455419 7.659573 2.496022 5.652001 6.716341 41 H 3.855961 4.722215 4.986464 10.868755 4.373931 42 H 6.457809 5.622712 8.309466 15.042255 6.273656 43 H 6.109254 5.228535 7.451004 14.732755 6.118259 44 H 3.297304 3.923609 3.825042 10.738048 4.121027 45 H 2.626827 4.224410 2.733329 9.028741 3.832099 46 H 5.624932 7.048905 2.957591 9.607489 6.690267 47 H 6.661284 7.842422 3.453791 10.519427 7.715418 48 H 5.894438 6.771898 4.157206 11.301018 6.751276 11 12 13 14 15 11 C 0.000000 12 C 2.516078 0.000000 13 C 3.427673 1.551529 0.000000 14 C 4.708931 2.536304 1.563926 0.000000 15 C 5.857875 3.902206 2.550667 1.528005 0.000000 16 C 5.395949 2.910461 2.515186 1.500191 2.483938 17 C 7.100029 4.665483 4.790754 3.907881 4.701013 18 C 6.752637 4.300378 4.267589 3.664618 4.344652 19 C 10.825003 8.917428 8.953316 8.914948 9.236284 20 C 7.605019 5.292573 5.290920 4.925054 5.461422 21 C 8.635778 6.386848 6.565662 6.147783 6.742567 22 C 9.596985 7.465556 7.633705 7.344667 7.855132 23 C 9.653976 7.627544 7.654888 7.542303 7.913872 24 C 8.745478 6.740163 6.596598 6.588382 6.859643 25 C 7.683683 5.525958 5.330816 5.224808 5.556232 26 C 3.247056 2.522050 1.519411 2.531591 3.014078 27 C 3.886706 3.606395 2.533271 3.605675 3.646123 28 C 4.449221 4.742275 3.805471 4.754504 4.660206 29 C 4.507410 5.089688 4.347482 5.118985 5.139432 30 C 3.956022 4.385337 3.843032 4.429245 4.713649 31 C 3.283754 3.094200 2.554096 3.136620 3.689557 32 H 3.127087 4.463379 5.113591 6.634843 7.550037 33 H 1.081888 2.836528 3.689533 4.728016 5.889194 34 H 4.670088 2.636478 1.925438 2.497272 3.042665 35 H 4.664536 2.759409 2.164346 1.094608 2.151790 36 H 7.969739 5.606175 5.842884 4.944195 5.711386 37 H 8.835422 6.575946 6.873993 6.320178 7.015751 38 H 10.448286 8.351991 8.608871 8.279804 8.828861 39 H 9.028639 7.176882 6.924783 7.061652 7.208048 40 H 7.097592 4.991446 4.580160 4.591761 4.798187 41 H 4.371876 3.858226 2.731327 3.842590 3.762274 42 H 5.323810 6.137409 5.430948 6.169523 6.106673 43 H 4.455613 5.054907 4.690604 5.111570 5.450149 44 H 2.658802 1.092074 2.190525 2.685756 4.147285 45 H 3.295293 1.092633 2.170783 2.845473 4.222135 46 H 6.169623 4.191932 2.779111 2.164795 1.092476 47 H 6.761277 4.700667 3.506779 2.170411 1.092328 48 H 5.798668 4.238774 2.807635 2.169690 1.093042 16 17 18 19 20 16 C 0.000000 17 C 2.430029 0.000000 18 C 2.226860 1.375343 0.000000 19 C 7.734830 6.606492 5.693761 0.000000 20 C 3.590467 2.532592 1.463739 4.230070 0.000000 21 C 4.723042 3.010629 2.498988 3.714503 1.404142 22 C 5.977648 4.391800 3.769386 2.450860 2.425894 23 C 6.326828 5.207523 4.269736 1.424028 2.806043 24 C 5.537468 4.951586 3.761036 2.451202 2.425988 25 C 4.153664 3.775875 2.485101 3.716073 1.403459 26 C 3.852297 6.212152 5.755280 10.341615 6.780654 27 C 4.873059 7.235890 6.585941 10.636154 7.430207 28 C 6.123642 8.520067 7.935886 11.986164 8.811386 29 C 6.565199 8.951231 8.559369 13.002426 9.581326 30 C 5.851829 8.152973 7.944928 12.771745 9.094679 31 C 4.507977 6.788220 6.584163 11.506411 7.753095 32 H 7.058539 8.510879 7.743722 10.174762 8.063466 33 H 5.517935 7.245202 7.082375 11.544722 8.084457 34 H 2.497071 4.258851 3.251425 7.161880 3.859877 35 H 2.115433 4.248508 4.326827 9.800822 5.695650 36 H 3.488974 1.080451 2.218690 6.601568 2.937754 37 H 4.833299 2.705001 2.725847 4.580373 2.163374 38 H 6.867681 5.049109 4.643764 2.672802 3.409459 39 H 6.178532 5.896195 4.631564 2.673861 3.409504 40 H 3.770510 4.055489 2.686566 4.591191 2.151905 41 H 4.904413 7.165708 6.335711 9.909169 6.998060 42 H 7.629421 10.017371 9.637605 14.031877 10.655848 43 H 6.492390 8.694341 8.631204 13.642300 9.852345 44 H 3.087097 4.704184 4.657357 9.627878 5.810434 45 H 2.636244 3.935083 3.485712 7.939736 4.364685 46 H 2.767058 4.827373 4.182565 8.538790 5.061966 47 H 2.709016 4.544624 4.408896 9.405864 5.572410 48 H 3.437325 5.731347 5.399073 10.211439 6.507663 21 22 23 24 25 21 C 0.000000 22 C 1.383463 0.000000 23 C 2.413097 1.404411 0.000000 24 C 2.788297 2.427170 1.403065 0.000000 25 C 2.414483 2.788925 2.413527 1.384925 0.000000 26 C 8.075232 9.125148 9.078460 7.951648 6.727780 27 C 8.784981 9.708413 9.466881 8.226370 7.122087 28 C 10.165983 11.094553 10.836544 9.578777 8.494832 29 C 10.894370 11.920583 11.791711 10.593406 9.431211 30 C 10.339160 11.459613 11.491020 10.389562 9.144623 31 C 8.975726 10.115364 10.200895 9.147665 7.874375 32 H 9.042284 9.617457 9.303551 8.351873 7.690959 33 H 9.094162 10.150359 10.315632 9.440339 8.298356 34 H 5.220113 6.103618 5.919326 4.762350 3.570200 35 H 6.809143 8.078014 8.404802 7.536768 6.159585 36 H 2.898275 4.226644 5.274796 5.301905 4.310770 37 H 1.085540 2.131614 3.391347 3.873734 3.403525 38 H 2.146486 1.084719 2.158890 3.409312 3.873625 39 H 3.873113 3.409600 2.157713 1.084828 2.147664 40 H 3.396512 3.873451 3.397274 2.142668 1.084550 41 H 8.374171 9.184836 8.809898 7.513596 6.508248 42 H 11.974209 12.992121 12.838407 11.621448 10.478721 43 H 11.045506 12.216801 12.334123 11.283001 10.007744 44 H 6.799857 7.975054 8.297978 7.512500 6.253363 45 H 5.388212 6.442666 6.650660 5.853778 4.671943 46 H 6.405283 7.388775 7.279354 6.133393 4.911674 47 H 6.747443 7.898849 8.070947 7.123428 5.823922 48 H 7.807759 8.906110 8.911994 7.802630 6.526799 26 27 28 29 30 26 C 0.000000 27 C 1.395662 0.000000 28 C 2.408110 1.386695 0.000000 29 C 2.828203 2.432005 1.386684 0.000000 30 C 2.446203 2.789607 2.382797 1.390855 0.000000 31 C 1.395084 2.379517 2.720139 2.393751 1.385039 32 H 5.134530 5.031429 5.596630 6.213363 6.289424 33 H 3.334508 4.165248 4.565350 4.304828 3.490573 34 H 3.189924 3.604857 4.990943 5.874550 5.631826 35 H 2.729028 3.991232 4.939912 5.001870 4.065122 36 H 7.256431 8.306425 9.583378 9.977849 9.129958 37 H 8.385064 9.231096 10.593499 11.206321 10.528974 38 H 10.113341 10.742505 12.129170 12.923124 12.414504 39 H 8.170375 8.263007 9.568680 10.678678 10.614862 40 H 5.886522 6.162605 7.519056 8.511193 8.320107 41 H 2.148887 1.082540 2.148084 3.406779 3.872020 42 H 3.911718 3.407472 2.148418 1.083738 2.164265 43 H 3.412934 3.873033 3.380687 2.164411 1.083997 44 H 2.882483 4.163742 5.136179 5.200534 4.240267 45 H 3.452427 4.429061 5.663146 6.124385 5.460152 46 H 3.367570 3.680202 4.790800 5.531027 5.330943 47 H 4.012794 4.696651 5.623362 5.983289 5.466162 48 H 2.673499 3.132147 3.900379 4.279688 3.954313 31 32 33 34 35 31 C 0.000000 32 H 5.775555 0.000000 33 H 2.918497 4.161348 0.000000 34 H 4.429143 5.322732 5.224693 0.000000 35 H 2.807561 7.023676 4.434987 3.507879 0.000000 36 H 7.769212 9.362550 8.085397 5.299425 5.189070 37 H 9.148489 9.518529 9.189986 5.771249 6.829695 38 H 11.056386 10.470110 10.978974 7.141296 8.951920 39 H 9.444663 8.328029 9.793671 5.016062 8.071494 40 H 7.104927 7.101506 7.730064 2.721076 5.608267 41 H 3.368811 4.893734 4.855947 3.167497 4.476383 42 H 3.388089 6.887815 5.069758 6.928298 6.006545 43 H 2.136604 7.009268 3.763633 6.552757 4.547800 44 H 2.961224 5.170634 2.562232 3.552893 2.465055 45 H 4.145723 4.701942 3.729905 2.412997 3.244252 46 H 4.338552 7.414348 6.378909 2.597464 3.061092 47 H 4.487434 8.574360 6.704209 3.875799 2.513100 48 H 3.169838 7.588500 5.746173 3.688536 2.477322 36 37 38 39 40 36 H 0.000000 37 H 2.232561 0.000000 38 H 4.673235 2.456272 0.000000 39 H 6.324844 4.958527 4.304465 0.000000 40 H 4.796085 4.300286 4.958160 2.473204 0.000000 41 H 8.242010 8.931725 10.242331 7.444898 5.496967 42 H 11.039175 12.288898 13.999084 11.668857 9.540649 43 H 9.616969 11.149773 13.137783 11.563056 9.230345 44 H 5.563064 6.821477 8.795604 8.042682 5.808682 45 H 4.831103 5.588375 7.306049 6.368914 4.284470 46 H 5.851456 6.835502 8.407566 6.369172 4.053383 47 H 5.452795 6.920817 8.816723 7.553285 5.193256 48 H 6.739223 8.086534 9.892283 8.071212 5.697112 41 42 43 44 45 41 H 0.000000 42 H 4.290830 0.000000 43 H 4.955525 2.523337 0.000000 44 H 4.625944 6.209264 4.701092 0.000000 45 H 4.470306 7.181662 6.132509 1.771730 0.000000 46 H 3.476568 6.492518 6.183361 4.678113 4.362449 47 H 4.835503 6.900021 6.074531 4.792765 4.918679 48 H 3.440945 5.180106 4.690100 4.427701 4.787107 46 47 48 46 H 0.000000 47 H 1.773307 0.000000 48 H 1.771678 1.770600 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): 0.2419950 0.0696856 0.0645652 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 3124.6379472290 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-12668.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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 185. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2970 2513. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 185. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2194 1151. Error on total polarization charges = 0.00862 SCF Done: E(RM06L) = -1795.28593495 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 0.000000446 -0.000000460 0.000001490 2 9 -0.000001568 0.000000159 0.000001485 3 9 -0.000002663 0.000000927 -0.000000822 4 8 -0.000000502 0.000000197 -0.000000401 5 7 -0.000000313 -0.000000262 -0.000000001 6 7 -0.000000615 0.000000224 -0.000000623 7 7 -0.000000747 0.000000165 -0.000000574 8 7 0.000000219 0.000000046 -0.000000121 9 7 0.000003519 -0.000000449 -0.000002025 10 6 -0.000000744 0.000000626 -0.000000650 11 6 -0.000001029 0.000000456 0.000000519 12 6 -0.000000205 0.000000156 0.000000364 13 6 -0.000000818 0.000000041 -0.000000011 14 6 -0.000000383 0.000000075 0.000000739 15 6 -0.000000753 0.000000132 0.000000584 16 6 0.000000916 -0.000000503 0.000000898 17 6 0.000001273 -0.000000544 0.000001078 18 6 0.000001235 -0.000000394 0.000000185 19 6 0.000002788 -0.000000581 -0.000001942 20 6 0.000001723 -0.000000443 -0.000000206 21 6 0.000002366 -0.000000710 0.000000118 22 6 0.000003058 -0.000000756 -0.000000549 23 6 0.000002654 -0.000000428 -0.000000985 24 6 0.000001964 -0.000000300 -0.000001101 25 6 0.000001644 -0.000000330 -0.000000825 26 6 -0.000001200 0.000000221 0.000000389 27 6 -0.000001748 0.000000598 -0.000000372 28 6 -0.000002430 0.000000794 -0.000000296 29 6 -0.000002476 0.000000551 0.000000242 30 6 -0.000002296 0.000000558 0.000000632 31 6 -0.000001325 0.000000106 0.000000779 32 1 -0.000000641 0.000000401 -0.000001276 33 1 -0.000001194 0.000000218 0.000000633 34 1 0.000000038 0.000000101 -0.000000443 35 1 -0.000000654 -0.000000095 0.000001180 36 1 0.000001722 -0.000000758 0.000001297 37 1 0.000002437 -0.000000774 0.000000454 38 1 0.000003284 -0.000000816 -0.000000493 39 1 0.000001820 -0.000000132 -0.000001769 40 1 0.000001032 -0.000000108 -0.000000864 41 1 -0.000001447 0.000000565 -0.000000723 42 1 -0.000003139 0.000000826 0.000000262 43 1 -0.000002582 0.000000497 0.000001190 44 1 -0.000000331 -0.000000094 0.000000878 45 1 0.000000229 -0.000000077 0.000000171 46 1 -0.000000651 0.000000168 0.000000047 47 1 -0.000000636 -0.000000016 0.000000878 48 1 -0.000001276 0.000000225 0.000000576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003519 RMS 0.000001138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000543 RMS 0.000000075 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 10 11 12 13 14 15 16 17 18 20 19 21 22 23 24 25 26 27 28 29 30 31 32 33 38 DE= -5.73D-11 DEPred=-6.12D-12 R= 9.36D+00 Trust test= 9.36D+00 RLast= 2.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 0 0 0 0 0 1 1 1 -1 0 -1 -1 1 ITU= 1 1 -1 1 1 -1 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00185 0.00252 0.00323 0.00362 0.00634 Eigenvalues --- 0.00779 0.01021 0.01138 0.01347 0.01634 Eigenvalues --- 0.01647 0.01820 0.01913 0.02022 0.02048 Eigenvalues --- 0.02051 0.02122 0.02131 0.02155 0.02174 Eigenvalues --- 0.02185 0.02199 0.02210 0.02214 0.02231 Eigenvalues --- 0.02235 0.02247 0.02261 0.02266 0.02375 Eigenvalues --- 0.02429 0.02504 0.03515 0.03991 0.04350 Eigenvalues --- 0.04653 0.04989 0.05206 0.05515 0.05561 Eigenvalues --- 0.05633 0.05990 0.06060 0.06824 0.07258 Eigenvalues --- 0.07704 0.07987 0.08831 0.09747 0.12480 Eigenvalues --- 0.15297 0.15657 0.15753 0.15988 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16017 Eigenvalues --- 0.16023 0.16105 0.16130 0.16413 0.16714 Eigenvalues --- 0.19064 0.19697 0.20418 0.22032 0.22389 Eigenvalues --- 0.22873 0.23058 0.23510 0.23784 0.23977 Eigenvalues --- 0.24047 0.24620 0.24725 0.24978 0.25013 Eigenvalues --- 0.25105 0.25353 0.25624 0.25976 0.26424 Eigenvalues --- 0.29477 0.29613 0.30292 0.30445 0.32398 Eigenvalues --- 0.33226 0.33754 0.34395 0.34496 0.34545 Eigenvalues --- 0.34618 0.34773 0.35196 0.35296 0.35394 Eigenvalues --- 0.35442 0.35464 0.35504 0.35540 0.35633 Eigenvalues --- 0.35851 0.35955 0.36353 0.36764 0.37943 Eigenvalues --- 0.38841 0.39886 0.41477 0.41965 0.42278 Eigenvalues --- 0.43434 0.44049 0.45183 0.45528 0.46104 Eigenvalues --- 0.46552 0.46706 0.46928 0.47226 0.47693 Eigenvalues --- 0.48049 0.49101 0.49242 0.51344 0.51894 Eigenvalues --- 0.53131 0.53255 0.53923 0.55325 0.59117 Eigenvalues --- 0.64349 0.66689 1.22295 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-4.49800587D-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= 1.85281522D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000272 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 0.00000 0.00000 0.00000 3.29386 R2 3.23651 -0.00000 0.00000 -0.00000 -0.00000 3.23651 R3 2.57216 0.00000 0.00000 0.00000 0.00000 2.57216 R4 2.54597 -0.00000 0.00000 -0.00000 -0.00000 2.54597 R5 2.66381 -0.00000 0.00000 -0.00000 -0.00000 2.66381 R6 1.84002 -0.00000 0.00000 -0.00000 -0.00000 1.84002 R7 2.56749 -0.00000 0.00000 -0.00000 -0.00000 2.56749 R8 2.55077 0.00000 0.00000 0.00000 0.00000 2.55077 R9 2.73147 -0.00000 0.00000 -0.00000 -0.00000 2.73147 R10 2.50707 0.00000 0.00000 0.00000 0.00000 2.50707 R11 2.56883 -0.00000 0.00000 -0.00000 -0.00000 2.56883 R12 2.49931 0.00000 0.00000 0.00000 0.00000 2.49931 R13 2.46989 -0.00000 0.00000 -0.00000 -0.00000 2.46989 R14 2.60580 0.00000 0.00000 0.00000 0.00000 2.60580 R15 2.20930 0.00000 0.00000 -0.00000 -0.00000 2.20930 R16 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 R17 2.04447 0.00000 0.00000 0.00000 0.00000 2.04447 R18 2.93196 0.00000 0.00000 0.00000 0.00000 2.93196 R19 2.06372 -0.00000 0.00000 -0.00000 -0.00000 2.06372 R20 2.06478 -0.00000 0.00000 -0.00000 -0.00000 2.06478 R21 2.95539 -0.00000 0.00000 -0.00000 -0.00000 2.95539 R22 2.87127 -0.00000 0.00000 -0.00000 -0.00000 2.87127 R23 2.88751 -0.00000 0.00000 0.00000 0.00000 2.88751 R24 2.83495 -0.00000 0.00000 -0.00000 -0.00000 2.83495 R25 2.06851 -0.00000 0.00000 -0.00000 -0.00000 2.06851 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06420 -0.00000 0.00000 -0.00000 -0.00000 2.06420 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59902 0.00000 0.00000 0.00000 0.00000 2.59902 R30 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R31 2.76607 0.00000 0.00000 0.00000 0.00000 2.76607 R32 2.69102 -0.00000 0.00000 -0.00000 -0.00000 2.69102 R33 2.65344 0.00000 0.00000 0.00000 0.00000 2.65344 R34 2.65215 0.00000 0.00000 0.00000 0.00000 2.65215 R35 2.61437 -0.00000 0.00000 -0.00000 -0.00000 2.61437 R36 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65395 -0.00000 0.00000 -0.00000 -0.00000 2.65395 R38 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R39 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R40 2.61713 -0.00000 0.00000 -0.00000 -0.00000 2.61713 R41 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R42 2.04950 -0.00000 0.00000 -0.00000 -0.00000 2.04950 R43 2.63742 -0.00000 0.00000 -0.00000 -0.00000 2.63742 R44 2.63633 -0.00000 0.00000 -0.00000 -0.00000 2.63633 R45 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R46 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 R47 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R48 2.62833 0.00000 0.00000 0.00000 0.00000 2.62833 R49 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R50 2.61734 0.00000 0.00000 0.00000 0.00000 2.61735 R51 2.04846 0.00000 0.00000 0.00000 0.00000 2.04846 A1 1.55967 -0.00000 0.00000 -0.00000 -0.00000 1.55967 A2 1.85594 0.00000 0.00000 0.00000 0.00000 1.85594 A3 1.91534 -0.00000 0.00000 -0.00000 -0.00000 1.91534 A4 2.12199 -0.00000 0.00000 -0.00000 -0.00000 2.12199 A5 2.23956 0.00000 0.00000 0.00000 0.00000 2.23956 A6 1.77448 0.00000 0.00000 0.00000 0.00000 1.77448 A7 1.77881 -0.00000 0.00000 -0.00000 -0.00000 1.77881 A8 1.95444 0.00000 0.00000 -0.00000 -0.00000 1.95444 A9 2.02353 0.00000 0.00000 0.00000 0.00000 2.02353 A10 2.11334 -0.00000 0.00000 0.00000 0.00000 2.11334 A11 2.14627 -0.00000 0.00000 -0.00000 -0.00000 2.14627 A12 1.93253 0.00000 0.00000 0.00000 0.00000 1.93253 A13 2.13564 0.00000 0.00000 0.00000 0.00000 2.13564 A14 2.21488 -0.00000 0.00000 -0.00000 -0.00000 2.21488 A15 1.96974 0.00000 0.00000 0.00000 0.00000 1.96974 A16 1.87701 -0.00000 0.00000 0.00000 0.00000 1.87701 A17 1.88640 -0.00000 0.00000 -0.00000 -0.00000 1.88640 A18 1.93230 -0.00000 0.00000 -0.00000 -0.00000 1.93230 A19 1.90471 -0.00000 0.00000 0.00000 0.00000 1.90471 A20 1.89161 0.00000 0.00000 -0.00000 -0.00000 1.89161 A21 1.91729 0.00000 0.00000 0.00000 0.00000 1.91729 A22 1.92624 -0.00000 0.00000 -0.00000 -0.00000 1.92624 A23 1.86435 -0.00000 0.00000 -0.00000 -0.00000 1.86435 A24 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A25 1.92717 -0.00000 0.00000 -0.00000 -0.00000 1.92717 A26 1.92637 0.00000 0.00000 0.00000 0.00000 1.92637 A27 1.94011 -0.00000 0.00000 -0.00000 -0.00000 1.94011 A28 1.92550 0.00000 0.00000 0.00000 0.00000 1.92550 A29 1.87954 0.00000 0.00000 0.00000 0.00000 1.87954 A30 1.92371 0.00000 0.00000 -0.00000 -0.00000 1.92371 A31 1.90499 -0.00000 0.00000 -0.00000 -0.00000 1.90499 A32 1.88862 -0.00000 0.00000 -0.00000 -0.00000 1.88862 A33 1.92502 0.00000 0.00000 -0.00000 -0.00000 1.92502 A34 1.93296 0.00000 0.00000 0.00000 0.00000 1.93296 A35 1.93121 0.00000 0.00000 0.00000 0.00000 1.93121 A36 1.89396 -0.00000 0.00000 -0.00000 -0.00000 1.89396 A37 1.89050 -0.00000 0.00000 -0.00000 -0.00000 1.89050 A38 1.88901 -0.00000 0.00000 -0.00000 -0.00000 1.88901 A39 1.98713 0.00000 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2.09843 -0.00000 0.00000 -0.00000 -0.00000 2.09843 A59 2.08846 0.00000 0.00000 0.00000 0.00000 2.08846 A60 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A61 2.08992 0.00000 0.00000 0.00000 0.00000 2.08992 A62 2.10024 -0.00000 0.00000 -0.00000 -0.00000 2.10024 A63 2.11052 -0.00000 0.00000 -0.00000 -0.00000 2.11052 A64 2.08028 0.00000 0.00000 0.00000 0.00000 2.08028 A65 2.09237 0.00000 0.00000 0.00000 0.00000 2.09238 A66 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A67 2.13543 -0.00000 0.00000 -0.00000 -0.00000 2.13543 A68 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 A69 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A70 2.08947 -0.00000 0.00000 -0.00000 -0.00000 2.08947 A71 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A72 2.06966 -0.00000 0.00000 0.00000 0.00000 2.06966 A73 2.07473 -0.00000 0.00000 -0.00000 -0.00000 2.07473 A74 2.13879 0.00000 0.00000 0.00000 0.00000 2.13879 A75 2.06226 -0.00000 0.00000 -0.00000 -0.00000 2.06226 A76 2.10037 0.00000 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 0.000014 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.652331D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890239 8.112708 6.732098 2 9 0 -1.804529 10.942043 2.998715 3 9 0 2.390401 9.355622 -0.058857 4 8 0 1.185075 8.323518 4.462962 5 7 0 1.088222 11.287339 4.955009 6 7 0 2.376786 11.056256 5.318545 7 7 0 2.210882 12.976338 4.105501 8 7 0 -0.462408 7.304605 6.528021 9 7 0 3.546620 3.960610 12.096766 10 6 0 2.997473 12.100480 4.785224 11 6 0 1.015770 12.423746 4.230223 12 6 0 0.042951 10.324499 5.218876 13 6 0 0.055991 9.133193 4.224963 14 6 0 -1.257025 8.303433 4.407585 15 6 0 -1.268480 7.080386 3.491712 16 6 0 -1.411600 7.880969 5.838739 17 6 0 -2.156552 7.385185 8.098006 18 6 0 -0.861050 7.018908 7.816782 19 6 0 2.795864 4.482853 11.368445 20 6 0 0.074317 6.371316 8.737783 21 6 0 -0.235921 6.212519 10.097985 22 6 0 0.649514 5.594286 10.962718 23 6 0 1.880379 5.118545 10.482083 24 6 0 2.203295 5.274763 9.125649 25 6 0 1.308100 5.893847 8.269276 26 6 0 0.169223 9.636430 2.795789 27 6 0 1.243667 9.255301 1.990691 28 6 0 1.343007 9.741238 0.695732 29 6 0 0.407470 10.607259 0.150140 30 6 0 -0.664841 11.000041 0.944084 31 6 0 -0.761374 10.512779 2.236984 32 1 0 4.063973 12.235771 4.902380 33 1 0 0.080933 12.802379 3.838817 34 1 0 1.030317 7.881851 5.316816 35 1 0 -2.099526 8.952960 4.149760 36 1 0 -2.713764 7.254748 9.014453 37 1 0 -1.177013 6.586039 10.489426 38 1 0 0.400629 5.479005 12.012185 39 1 0 3.153650 4.907691 8.752908 40 1 0 1.555883 6.009158 7.219725 41 1 0 1.997108 8.584512 2.383453 42 1 0 0.520855 10.966078 -0.866168 43 1 0 -1.422435 11.682088 0.575422 44 1 0 -0.911160 10.853972 5.174669 45 1 0 0.179759 9.945149 6.234368 46 1 0 -0.405374 6.443569 3.699113 47 1 0 -2.177069 6.492937 3.641880 48 1 0 -1.227111 7.384087 2.442525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.808539 0.000000 3 F 8.691781 5.427976 0.000000 4 O 4.669218 4.235378 4.792171 0.000000 5 N 5.391148 3.509177 5.528657 3.005948 0.000000 6 N 6.197109 4.783101 5.639929 3.101622 1.358660 7 N 7.521658 4.635393 5.521204 4.777949 2.198806 8 N 2.566913 5.242924 7.465397 2.831404 4.554228 9 N 9.351617 12.655028 13.349239 9.104220 10.522802 10 C 7.372774 5.252887 5.600706 4.201676 2.082130 11 C 6.332561 3.415574 5.449697 4.110316 1.349810 12 C 3.973092 2.953584 5.856937 2.424825 1.445434 13 C 4.000922 2.870045 4.883653 1.409627 2.497761 14 C 2.847301 3.040878 5.861734 2.442811 3.834521 15 C 3.767743 3.929732 5.583069 2.916957 5.039220 16 C 1.743033 4.194080 7.170178 2.971756 4.316647 17 C 1.712686 6.227193 9.544204 5.025981 5.969405 18 C 2.547654 6.284497 8.835036 4.139655 5.496263 19 C 8.185555 11.529836 12.429461 8.064182 9.505221 20 C 3.980428 7.573540 9.573464 4.828972 6.285273 21 C 4.688851 8.673440 10.951626 6.182963 7.345567 22 C 6.063864 9.901827 11.775121 7.069820 8.288298 23 C 6.766550 10.173125 11.372087 6.854569 8.320462 24 C 6.302945 9.258512 10.052044 5.663244 7.401939 25 C 4.991223 7.934202 9.083670 4.517351 6.334230 26 C 5.213114 2.375185 3.627877 2.352692 2.869197 27 C 6.393405 3.626667 2.350683 2.642683 3.597293 28 C 7.550509 4.080766 1.347271 4.028262 4.538367 29 C 7.773020 3.622072 2.354207 4.941718 4.900275 30 C 6.840335 2.350268 3.611718 4.792543 4.386717 31 C 5.522540 1.361130 4.067381 3.679199 3.377662 32 H 8.289063 6.303728 5.975782 4.877178 3.123681 33 H 6.260347 2.778775 5.692595 4.654985 2.134447 34 H 4.174575 4.772287 5.737569 0.973697 3.425143 35 H 2.828377 2.316976 6.167175 3.359003 4.032306 36 H 2.444665 7.114208 10.620317 6.087634 6.869933 37 H 4.402656 8.687883 11.474464 6.701982 7.606793 38 H 6.756147 10.768015 12.833449 8.105392 9.165875 39 H 7.133330 9.700911 9.900194 5.826388 7.706487 40 H 4.942742 7.310448 8.054378 3.618495 5.762538 41 H 6.558922 4.515412 2.591172 2.247637 3.839823 42 H 8.804029 4.510578 2.596251 5.985310 5.857577 43 H 7.266331 2.562423 4.511372 5.761256 5.063596 44 H 3.722481 2.353856 6.366722 3.362131 2.057568 45 H 3.609773 3.924366 6.696205 2.603503 2.064834 46 H 4.261406 4.762821 5.515320 2.578217 5.222089 47 H 3.561140 4.510764 6.538517 3.915255 5.947497 48 H 4.658038 3.647165 4.819778 3.283800 5.187361 6 7 8 9 10 6 N 0.000000 7 N 2.277217 0.000000 8 N 4.857854 6.721878 0.000000 9 N 9.882357 12.121380 7.633186 0.000000 10 C 1.326683 1.359366 6.165106 10.955258 0.000000 11 C 2.215139 1.322576 5.802628 11.828456 2.083188 12 C 2.447895 3.601636 3.330016 10.004006 3.474387 13 C 3.206273 4.407675 2.986058 10.045167 4.215567 14 C 4.648922 5.826979 2.474939 10.052792 5.714974 15 C 5.694983 6.873497 3.149475 10.342395 6.713634 16 C 4.970405 6.487626 1.307008 8.894721 6.193068 17 C 6.461681 8.140981 2.311162 7.761698 7.731268 18 C 5.746734 7.661680 1.378928 6.862872 7.064058 19 C 8.943519 11.190703 6.481382 1.169113 10.070138 20 C 6.240290 8.345614 2.458078 5.399181 7.549231 21 C 7.289107 9.361942 3.740133 4.834650 8.564365 22 C 8.041970 10.195783 4.881403 3.513999 9.273883 23 C 7.884476 10.124967 5.089412 2.593140 9.080172 24 C 6.924580 9.193270 4.239564 3.515544 8.127756 25 C 6.041471 8.265212 2.856029 4.837154 7.315387 26 C 3.640542 4.127797 4.445888 11.407450 4.245986 27 C 3.949939 4.387944 5.225253 11.639162 4.356638 28 C 4.916134 4.779708 6.573606 12.971320 5.002722 29 C 5.549074 4.950729 7.234748 14.026906 5.515599 30 C 5.328280 4.708513 6.699073 13.844577 5.420136 31 C 4.431640 4.288914 5.366075 12.597818 4.810743 32 H 2.100249 2.148813 6.888195 10.977483 1.081411 33 H 3.241833 2.153617 6.144311 12.584975 3.145561 34 H 3.448164 5.367944 2.007102 8.226520 4.684990 35 H 5.082056 5.896538 3.324659 10.952508 6.024126 36 H 7.350164 9.004807 3.354614 7.716503 8.601496 37 H 7.703918 9.647190 4.088977 5.638185 8.965117 38 H 8.933966 11.045482 5.844117 3.494273 10.139847 39 H 7.085423 9.358968 4.875571 3.497538 8.216028 40 H 5.455417 7.659571 2.496024 5.652000 6.716337 41 H 3.855962 4.722212 4.986463 10.868758 4.373930 42 H 6.457809 5.622707 8.309466 15.042257 6.273654 43 H 6.109253 5.228531 7.451003 14.732756 6.118257 44 H 3.297304 3.923610 3.825042 10.738048 4.121027 45 H 2.626827 4.224411 2.733329 9.028741 3.832099 46 H 5.624932 7.048903 2.957593 9.607493 6.690265 47 H 6.661283 7.842421 3.453792 10.519430 7.715418 48 H 5.894438 6.771895 4.157207 11.301021 6.751275 11 12 13 14 15 11 C 0.000000 12 C 2.516079 0.000000 13 C 3.427673 1.551529 0.000000 14 C 4.708932 2.536304 1.563925 0.000000 15 C 5.857875 3.902206 2.550666 1.528005 0.000000 16 C 5.395950 2.910462 2.515186 1.500190 2.483938 17 C 7.100033 4.665487 4.790755 3.907881 4.701012 18 C 6.752639 4.300379 4.267590 3.664618 4.344652 19 C 10.825005 8.917429 8.953317 8.914949 9.236286 20 C 7.605021 5.292574 5.290920 4.925055 5.461423 21 C 8.635781 6.386850 6.565663 6.147783 6.742567 22 C 9.596987 7.465558 7.633706 7.344668 7.855133 23 C 9.653977 7.627545 7.654890 7.542304 7.913874 24 C 8.745478 6.740163 6.596599 6.588383 6.859646 25 C 7.683683 5.525958 5.330816 5.224809 5.556235 26 C 3.247057 2.522050 1.519411 2.531591 3.014077 27 C 3.886706 3.606395 2.533270 3.605675 3.646122 28 C 4.449220 4.742275 3.805470 4.754503 4.660204 29 C 4.507408 5.089687 4.347482 5.118984 5.139431 30 C 3.956021 4.385336 3.843031 4.429245 4.713649 31 C 3.283753 3.094199 2.554095 3.136620 3.689556 32 H 3.127086 4.463379 5.113590 6.634842 7.550035 33 H 1.081888 2.836529 3.689534 4.728017 5.889194 34 H 4.670087 2.636478 1.925438 2.497273 3.042666 35 H 4.664537 2.759409 2.164346 1.094608 2.151790 36 H 7.969745 5.606180 5.842885 4.944195 5.711385 37 H 8.835427 6.575949 6.873994 6.320177 7.015750 38 H 10.448290 8.351993 8.608872 8.279804 8.828862 39 H 9.028638 7.176882 6.924785 7.061654 7.208052 40 H 7.097590 4.991445 4.580160 4.591763 4.798191 41 H 4.371876 3.858226 2.731327 3.842590 3.762273 42 H 5.323808 6.137408 5.430947 6.169522 6.106672 43 H 4.455611 5.054906 4.690604 5.111569 5.450148 44 H 2.658803 1.092074 2.190525 2.685756 4.147285 45 H 3.295293 1.092633 2.170783 2.845473 4.222135 46 H 6.169623 4.191932 2.779110 2.164795 1.092476 47 H 6.761278 4.700668 3.506779 2.170411 1.092328 48 H 5.798668 4.238774 2.807634 2.169690 1.093042 16 17 18 19 20 16 C 0.000000 17 C 2.430029 0.000000 18 C 2.226860 1.375343 0.000000 19 C 7.734829 6.606490 5.693760 0.000000 20 C 3.590467 2.532591 1.463739 4.230070 0.000000 21 C 4.723042 3.010629 2.498988 3.714502 1.404142 22 C 5.977647 4.391799 3.769386 2.450860 2.425895 23 C 6.326828 5.207522 4.269736 1.424027 2.806043 24 C 5.537468 4.951585 3.761036 2.451202 2.425988 25 C 4.153664 3.775875 2.485101 3.716072 1.403459 26 C 3.852297 6.212152 5.755280 10.341616 6.780654 27 C 4.873059 7.235891 6.585941 10.636157 7.430208 28 C 6.123641 8.520068 7.935886 11.986167 8.811386 29 C 6.565199 8.951232 8.559369 13.002428 9.581327 30 C 5.851829 8.152974 7.944928 12.771746 9.094679 31 C 4.507977 6.788221 6.584163 11.506412 7.753094 32 H 7.058539 8.510884 7.743723 10.174765 8.063467 33 H 5.517937 7.245207 7.082377 11.544724 8.084459 34 H 2.497071 4.258853 3.251426 7.161881 3.859879 35 H 2.115433 4.248507 4.326826 9.800821 5.695650 36 H 3.488975 1.080451 2.218690 6.601566 2.937754 37 H 4.833298 2.705000 2.725847 4.580372 2.163374 38 H 6.867681 5.049108 4.643764 2.672802 3.409459 39 H 6.178533 5.896195 4.631565 2.673861 3.409504 40 H 3.770511 4.055490 2.686566 4.591191 2.151905 41 H 4.904412 7.165709 6.335711 9.909172 6.998061 42 H 7.629421 10.017371 9.637605 14.031879 10.655848 43 H 6.492390 8.694341 8.631204 13.642301 9.852345 44 H 3.087098 4.704188 4.657358 9.627878 5.810435 45 H 2.636245 3.935087 3.485714 7.939737 4.364686 46 H 2.767058 4.827373 4.182565 8.538793 5.061968 47 H 2.709016 4.544622 4.408895 9.405865 5.572411 48 H 3.437324 5.731346 5.399074 10.211441 6.507665 21 22 23 24 25 21 C 0.000000 22 C 1.383463 0.000000 23 C 2.413097 1.404410 0.000000 24 C 2.788297 2.427170 1.403065 0.000000 25 C 2.414484 2.788925 2.413527 1.384924 0.000000 26 C 8.075232 9.125149 9.078461 7.951649 6.727780 27 C 8.784982 9.708415 9.466883 8.226372 7.122089 28 C 10.165984 11.094555 10.836546 9.578779 8.494834 29 C 10.894371 11.920584 11.791713 10.593407 9.431212 30 C 10.339161 11.459613 11.491021 10.389563 9.144624 31 C 8.975727 10.115365 10.200895 9.147665 7.874376 32 H 9.042288 9.617461 9.303552 8.351872 7.690957 33 H 9.094165 10.150363 10.315634 9.440340 8.298357 34 H 5.220115 6.103620 5.919328 4.762352 3.570202 35 H 6.809142 8.078014 8.404802 7.536769 6.159586 36 H 2.898274 4.226643 5.274794 5.301904 4.310770 37 H 1.085540 2.131614 3.391347 3.873734 3.403526 38 H 2.146485 1.084719 2.158890 3.409312 3.873625 39 H 3.873112 3.409600 2.157713 1.084828 2.147663 40 H 3.396512 3.873451 3.397273 2.142668 1.084550 41 H 8.374173 9.184838 8.809901 7.513598 6.508250 42 H 11.974209 12.992123 12.838409 11.621449 10.478722 43 H 11.045506 12.216801 12.334124 11.283002 10.007744 44 H 6.799859 7.975056 8.297979 7.512500 6.253363 45 H 5.388215 6.442668 6.650662 5.853778 4.671943 46 H 6.405284 7.388777 7.279357 6.133397 4.911677 47 H 6.747443 7.898849 8.070949 7.123431 5.823925 48 H 7.807759 8.906111 8.911996 7.802634 6.526802 26 27 28 29 30 26 C 0.000000 27 C 1.395662 0.000000 28 C 2.408110 1.386695 0.000000 29 C 2.828203 2.432005 1.386684 0.000000 30 C 2.446203 2.789607 2.382796 1.390855 0.000000 31 C 1.395084 2.379517 2.720139 2.393751 1.385039 32 H 5.134528 5.031427 5.596627 6.213360 6.289421 33 H 3.334507 4.165247 4.565348 4.304825 3.490571 34 H 3.189923 3.604856 4.990943 5.874550 5.631825 35 H 2.729028 3.991232 4.939912 5.001870 4.065122 36 H 7.256432 8.306426 9.583379 9.977850 9.129959 37 H 8.385064 9.231097 10.593500 11.206322 10.528974 38 H 10.113342 10.742507 12.129172 12.923125 12.414504 39 H 8.170376 8.263009 9.568682 10.678680 10.614864 40 H 5.886522 6.162606 7.519057 8.511194 8.320108 41 H 2.148887 1.082540 2.148084 3.406779 3.872020 42 H 3.911718 3.407471 2.148418 1.083738 2.164265 43 H 3.412934 3.873033 3.380687 2.164412 1.083997 44 H 2.882483 4.163742 5.136178 5.200533 4.240266 45 H 3.452426 4.429061 5.663145 6.124384 5.460151 46 H 3.367568 3.680200 4.790799 5.531025 5.330942 47 H 4.012793 4.696650 5.623361 5.983289 5.466162 48 H 2.673498 3.132146 3.900378 4.279687 3.954313 31 32 33 34 35 31 C 0.000000 32 H 5.775552 0.000000 33 H 2.918496 4.161348 0.000000 34 H 4.429143 5.322729 5.224693 0.000000 35 H 2.807561 7.023675 4.434988 3.507879 0.000000 36 H 7.769213 9.362556 8.085404 5.299427 5.189070 37 H 9.148489 9.518535 9.189991 5.771251 6.829694 38 H 11.056386 10.470115 10.978978 7.141298 8.951919 39 H 9.444664 8.328026 9.793670 5.016063 8.071495 40 H 7.104927 7.101501 7.730063 2.721077 5.608268 41 H 3.368811 4.893732 4.855946 3.167496 4.476383 42 H 3.388089 6.887811 5.069755 6.928297 6.006545 43 H 2.136604 7.009265 3.763630 6.552757 4.547800 44 H 2.961222 5.170634 2.562234 3.552893 2.465055 45 H 4.145722 4.701942 3.729905 2.412997 3.244252 46 H 4.338551 7.414345 6.378909 2.597466 3.061091 47 H 4.487433 8.574358 6.704210 3.875800 2.513100 48 H 3.169838 7.588498 5.746173 3.688537 2.477322 36 37 38 39 40 36 H 0.000000 37 H 2.232560 0.000000 38 H 4.673233 2.456272 0.000000 39 H 6.324843 4.958527 4.304465 0.000000 40 H 4.796085 4.300286 4.958160 2.473204 0.000000 41 H 8.242011 8.931726 10.242333 7.444901 5.496968 42 H 11.039176 12.288899 13.999086 11.668859 9.540650 43 H 9.616970 11.149773 13.137783 11.563057 9.230346 44 H 5.563069 6.821480 8.795606 8.042682 5.808681 45 H 4.831108 5.588379 7.306052 6.368913 4.284469 46 H 5.851455 6.835502 8.407568 6.369177 4.053388 47 H 5.452792 6.920815 8.816723 7.553289 5.193260 48 H 6.739222 8.086533 9.892284 8.071217 5.697116 41 42 43 44 45 41 H 0.000000 42 H 4.290830 0.000000 43 H 4.955525 2.523337 0.000000 44 H 4.625944 6.209263 4.701090 0.000000 45 H 4.470306 7.181661 6.132508 1.771730 0.000000 46 H 3.476566 6.492517 6.183360 4.678113 4.362450 47 H 4.835502 6.900021 6.074531 4.792765 4.918680 48 H 3.440944 5.180105 4.690100 4.427701 4.787108 46 47 48 46 H 0.000000 47 H 1.773307 0.000000 48 H 1.771678 1.770600 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): 0.2419951 0.0696856 0.0645652 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 3124.6379754137 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-12668.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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2738. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2262 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2738. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3053 764. Error on total polarization charges = 0.00862 SCF Done: E(RM06L) = -1795.28593495 A.U. after 2 cycles NFock= 2 Conv=0.57D-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 0.000000342 -0.000000329 0.000001380 2 9 -0.000001466 0.000000183 0.000001347 3 9 -0.000002592 0.000000900 -0.000000860 4 8 -0.000000428 0.000000264 -0.000000272 5 7 -0.000000168 0.000000036 0.000000147 6 7 -0.000000573 0.000000267 -0.000000670 7 7 -0.000000933 0.000000517 -0.000000101 8 7 0.000000208 -0.000000023 0.000000173 9 7 0.000003397 -0.000000560 -0.000002129 10 6 -0.000000582 0.000000183 -0.000000869 11 6 -0.000001181 0.000000038 -0.000000007 12 6 -0.000000202 0.000000177 0.000000447 13 6 -0.000000741 0.000000071 -0.000000020 14 6 -0.000000502 0.000000096 0.000000741 15 6 -0.000000759 0.000000102 0.000000572 16 6 0.000000791 -0.000000521 0.000000848 17 6 0.000001301 -0.000000597 0.000001068 18 6 0.000001499 -0.000000456 0.000000091 19 6 0.000003163 -0.000000429 -0.000001609 20 6 0.000001689 -0.000000437 -0.000000204 21 6 0.000002314 -0.000000652 0.000000069 22 6 0.000002952 -0.000000758 -0.000000542 23 6 0.000002595 -0.000000537 -0.000001180 24 6 0.000001946 -0.000000317 -0.000001165 25 6 0.000001604 -0.000000277 -0.000000807 26 6 -0.000001199 0.000000290 0.000000258 27 6 -0.000001718 0.000000598 -0.000000343 28 6 -0.000002334 0.000000671 -0.000000177 29 6 -0.000002534 0.000000636 0.000000184 30 6 -0.000002444 0.000000577 0.000000776 31 6 -0.000001487 0.000000150 0.000000727 32 1 -0.000000606 0.000000450 -0.000001208 33 1 -0.000001183 0.000000223 0.000000668 34 1 0.000000046 0.000000074 -0.000000436 35 1 -0.000000666 -0.000000094 0.000001180 36 1 0.000001706 -0.000000751 0.000001308 37 1 0.000002471 -0.000000772 0.000000446 38 1 0.000003273 -0.000000820 -0.000000438 39 1 0.000001828 -0.000000141 -0.000001766 40 1 0.000001028 -0.000000097 -0.000000867 41 1 -0.000001450 0.000000578 -0.000000769 42 1 -0.000003141 0.000000850 0.000000211 43 1 -0.000002560 0.000000478 0.000001201 44 1 -0.000000351 -0.000000097 0.000000877 45 1 0.000000218 -0.000000125 0.000000202 46 1 -0.000000644 0.000000157 0.000000049 47 1 -0.000000644 -0.000000011 0.000000886 48 1 -0.000001282 0.000000233 0.000000587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003397 RMS 0.000001136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000386 RMS 0.000000052 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 10 11 12 13 14 15 16 17 18 20 19 21 22 23 24 25 26 27 28 29 30 31 32 33 39 DE= -2.36D-11 DEPred=-3.65D-12 R= 6.47D+00 Trust test= 6.47D+00 RLast= 1.42D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 0 0 0 0 0 0 1 1 1 -1 0 -1 -1 ITU= 1 1 1 -1 1 1 -1 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00183 0.00255 0.00319 0.00362 0.00628 Eigenvalues --- 0.00784 0.01015 0.01139 0.01348 0.01628 Eigenvalues --- 0.01647 0.01821 0.01915 0.02017 0.02047 Eigenvalues --- 0.02051 0.02122 0.02131 0.02155 0.02174 Eigenvalues --- 0.02184 0.02199 0.02210 0.02214 0.02231 Eigenvalues --- 0.02234 0.02247 0.02261 0.02265 0.02367 Eigenvalues --- 0.02437 0.02505 0.03521 0.04026 0.04353 Eigenvalues --- 0.04654 0.04995 0.05202 0.05504 0.05562 Eigenvalues --- 0.05633 0.05993 0.06071 0.06802 0.07270 Eigenvalues --- 0.07706 0.07976 0.08828 0.09775 0.12483 Eigenvalues --- 0.15297 0.15651 0.15762 0.15988 0.15999 Eigenvalues --- 0.16001 0.16001 0.16004 0.16008 0.16017 Eigenvalues --- 0.16024 0.16092 0.16116 0.16431 0.16719 Eigenvalues --- 0.19032 0.19700 0.20365 0.22031 0.22393 Eigenvalues --- 0.22876 0.23086 0.23508 0.23779 0.24003 Eigenvalues --- 0.24119 0.24615 0.24746 0.24982 0.25008 Eigenvalues --- 0.25108 0.25354 0.25582 0.25976 0.26410 Eigenvalues --- 0.29475 0.29600 0.30322 0.30493 0.32359 Eigenvalues --- 0.33220 0.33769 0.34394 0.34496 0.34547 Eigenvalues --- 0.34625 0.34773 0.35196 0.35297 0.35394 Eigenvalues --- 0.35441 0.35464 0.35505 0.35538 0.35632 Eigenvalues --- 0.35852 0.35959 0.36344 0.36758 0.37923 Eigenvalues --- 0.38872 0.39926 0.41475 0.41983 0.42278 Eigenvalues --- 0.43514 0.44030 0.45184 0.45512 0.46091 Eigenvalues --- 0.46573 0.46708 0.46922 0.47214 0.47691 Eigenvalues --- 0.48056 0.49143 0.49242 0.51360 0.51884 Eigenvalues --- 0.53119 0.53422 0.53964 0.55322 0.59071 Eigenvalues --- 0.64680 0.66651 1.22310 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-2.24780911D-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= 1.83222729D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000412 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 3.29386 0.00000 0.00000 0.00000 0.00000 3.29386 R2 3.23651 0.00000 0.00000 0.00000 0.00000 3.23651 R3 2.57216 0.00000 0.00000 0.00000 0.00000 2.57216 R4 2.54597 0.00000 0.00000 0.00000 0.00000 2.54597 R5 2.66381 0.00000 0.00000 0.00000 0.00000 2.66381 R6 1.84002 -0.00000 0.00000 -0.00000 -0.00000 1.84002 R7 2.56749 -0.00000 0.00000 -0.00000 -0.00000 2.56749 R8 2.55077 0.00000 0.00000 -0.00000 -0.00000 2.55077 R9 2.73147 -0.00000 0.00000 -0.00000 -0.00000 2.73147 R10 2.50707 -0.00000 0.00000 -0.00000 -0.00000 2.50707 R11 2.56883 0.00000 0.00000 0.00000 0.00000 2.56883 R12 2.49931 0.00000 0.00000 0.00000 0.00000 2.49931 R13 2.46989 -0.00000 0.00000 -0.00000 -0.00000 2.46989 R14 2.60580 -0.00000 0.00000 -0.00000 -0.00000 2.60580 R15 2.20930 -0.00000 0.00000 -0.00000 -0.00000 2.20930 R16 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 R17 2.04447 0.00000 0.00000 0.00000 0.00000 2.04447 R18 2.93196 0.00000 0.00000 -0.00000 -0.00000 2.93196 R19 2.06372 -0.00000 0.00000 -0.00000 -0.00000 2.06372 R20 2.06478 -0.00000 0.00000 -0.00000 -0.00000 2.06478 R21 2.95539 0.00000 0.00000 -0.00000 -0.00000 2.95539 R22 2.87127 -0.00000 0.00000 -0.00000 -0.00000 2.87127 R23 2.88751 0.00000 0.00000 0.00000 0.00000 2.88751 R24 2.83495 -0.00000 0.00000 0.00000 0.00000 2.83495 R25 2.06851 -0.00000 0.00000 -0.00000 -0.00000 2.06851 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06420 0.00000 0.00000 0.00000 0.00000 2.06420 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59902 0.00000 0.00000 0.00000 0.00000 2.59902 R30 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R31 2.76607 0.00000 0.00000 0.00000 0.00000 2.76607 R32 2.69102 -0.00000 0.00000 -0.00000 -0.00000 2.69102 R33 2.65344 0.00000 0.00000 0.00000 0.00000 2.65344 R34 2.65215 -0.00000 0.00000 -0.00000 -0.00000 2.65215 R35 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R36 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65395 -0.00000 0.00000 -0.00000 -0.00000 2.65395 R38 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R39 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R40 2.61713 -0.00000 0.00000 -0.00000 -0.00000 2.61713 R41 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R42 2.04950 -0.00000 0.00000 -0.00000 -0.00000 2.04950 R43 2.63742 -0.00000 0.00000 -0.00000 -0.00000 2.63742 R44 2.63633 -0.00000 0.00000 -0.00000 -0.00000 2.63633 R45 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R46 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 R47 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62833 0.00000 0.00000 0.00000 0.00000 2.62833 R49 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R50 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R51 2.04846 0.00000 0.00000 0.00000 0.00000 2.04846 A1 1.55967 -0.00000 0.00000 -0.00000 -0.00000 1.55967 A2 1.85594 0.00000 0.00000 0.00000 0.00000 1.85594 A3 1.91534 0.00000 0.00000 0.00000 0.00000 1.91534 A4 2.12199 -0.00000 0.00000 0.00000 0.00000 2.12199 A5 2.23956 -0.00000 0.00000 -0.00000 -0.00000 2.23956 A6 1.77448 0.00000 0.00000 0.00000 0.00000 1.77448 A7 1.77881 -0.00000 0.00000 0.00000 0.00000 1.77881 A8 1.95444 0.00000 0.00000 0.00000 0.00000 1.95444 A9 2.02353 -0.00000 0.00000 -0.00000 -0.00000 2.02353 A10 2.11334 0.00000 0.00000 0.00000 0.00000 2.11334 A11 2.14627 0.00000 0.00000 -0.00000 -0.00000 2.14627 A12 1.93253 -0.00000 0.00000 -0.00000 -0.00000 1.93253 A13 2.13564 0.00000 0.00000 0.00000 0.00000 2.13564 A14 2.21488 0.00000 0.00000 0.00000 0.00000 2.21488 A15 1.96974 -0.00000 0.00000 -0.00000 -0.00000 1.96974 A16 1.87701 0.00000 0.00000 0.00000 0.00000 1.87701 A17 1.88640 0.00000 0.00000 -0.00000 -0.00000 1.88640 A18 1.93230 0.00000 0.00000 0.00000 0.00000 1.93230 A19 1.90471 -0.00000 0.00000 -0.00000 -0.00000 1.90471 A20 1.89161 -0.00000 0.00000 0.00000 0.00000 1.89161 A21 1.91729 -0.00000 0.00000 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-0.00453 0.00000 0.00000 -0.00000 -0.00000 -0.00453 D121 3.11406 -0.00000 0.00000 -0.00000 -0.00000 3.11406 D122 -0.00104 0.00000 0.00000 -0.00000 -0.00000 -0.00104 D123 -0.02194 -0.00000 0.00000 -0.00000 -0.00000 -0.02194 D124 -3.13704 0.00000 0.00000 0.00000 0.00000 -3.13704 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.978243D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890241 8.112704 6.732097 2 9 0 -1.804531 10.942044 2.998714 3 9 0 2.390401 9.355623 -0.058857 4 8 0 1.185073 8.323517 4.462962 5 7 0 1.088224 11.287335 4.955009 6 7 0 2.376787 11.056251 5.318549 7 7 0 2.210889 12.976335 4.105507 8 7 0 -0.462409 7.304605 6.528020 9 7 0 3.546624 3.960617 12.096765 10 6 0 2.997477 12.100474 4.785230 11 6 0 1.015776 12.423743 4.230223 12 6 0 0.042951 10.324498 5.218875 13 6 0 0.055989 9.133193 4.224963 14 6 0 -1.257028 8.303434 4.407585 15 6 0 -1.268485 7.080387 3.491711 16 6 0 -1.411602 7.880968 5.838739 17 6 0 -2.156554 7.385181 8.098005 18 6 0 -0.861051 7.018907 7.816780 19 6 0 2.795867 4.482860 11.368445 20 6 0 0.074317 6.371316 8.737782 21 6 0 -0.235922 6.212517 10.097984 22 6 0 0.649514 5.594286 10.962717 23 6 0 1.880381 5.118549 10.482083 24 6 0 2.203299 5.274770 9.125650 25 6 0 1.308102 5.893852 8.269276 26 6 0 0.169221 9.636429 2.795788 27 6 0 1.243666 9.255301 1.990691 28 6 0 1.343007 9.741238 0.695732 29 6 0 0.407470 10.607260 0.150139 30 6 0 -0.664842 11.000041 0.944083 31 6 0 -0.761375 10.512779 2.236983 32 1 0 4.063976 12.235764 4.902389 33 1 0 0.080940 12.802378 3.838816 34 1 0 1.030316 7.881850 5.316816 35 1 0 -2.099529 8.952961 4.149762 36 1 0 -2.713766 7.254742 9.014452 37 1 0 -1.177015 6.586033 10.489425 38 1 0 0.400629 5.479004 12.012184 39 1 0 3.153655 4.907701 8.752909 40 1 0 1.555886 6.009165 7.219726 41 1 0 1.997107 8.584512 2.383453 42 1 0 0.520856 10.966079 -0.866168 43 1 0 -1.422436 11.682089 0.575421 44 1 0 -0.911159 10.853973 5.174667 45 1 0 0.179757 9.945148 6.234367 46 1 0 -0.405379 6.443569 3.699109 47 1 0 -2.177075 6.492939 3.641880 48 1 0 -1.227118 7.384089 2.442524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.808542 0.000000 3 F 8.691783 5.427976 0.000000 4 O 4.669219 4.235378 4.792171 0.000000 5 N 5.391151 3.509181 5.528655 3.005945 0.000000 6 N 6.197110 4.783105 5.639930 3.101620 1.358659 7 N 7.521663 4.635399 5.521205 4.777948 2.198806 8 N 2.566913 5.242924 7.465397 2.831403 4.554225 9 N 9.351617 12.655027 13.349236 9.104218 10.522795 10 C 7.372776 5.252892 5.600707 4.201674 2.082130 11 C 6.332566 3.415578 5.449694 4.110314 1.349810 12 C 3.973095 2.953585 5.856936 2.424824 1.445433 13 C 4.000924 2.870045 4.883653 1.409627 2.497761 14 C 2.847301 3.040878 5.861735 2.442811 3.834521 15 C 3.767741 3.929731 5.583071 2.916958 5.039219 16 C 1.743034 4.194081 7.170179 2.971755 4.316648 17 C 1.712686 6.227195 9.544204 5.025981 5.969407 18 C 2.547654 6.284498 8.835035 4.139654 5.496261 19 C 8.185556 11.529835 12.429459 8.064180 9.505213 20 C 3.980429 7.573541 9.573462 4.828970 6.285270 21 C 4.688851 8.673442 10.951625 6.182962 7.345566 22 C 6.063864 9.901828 11.775119 7.069819 8.288295 23 C 6.766550 10.173125 11.372085 6.854567 8.320455 24 C 6.302945 9.258511 10.052041 5.663242 7.401931 25 C 4.991224 7.934201 9.083668 4.517348 6.334222 26 C 5.213116 2.375185 3.627877 2.352692 2.869197 27 C 6.393407 3.626667 2.350683 2.642683 3.597292 28 C 7.550511 4.080766 1.347271 4.028262 4.538366 29 C 7.773022 3.622072 2.354207 4.941718 4.900276 30 C 6.840338 2.350268 3.611718 4.792543 4.386719 31 C 5.522542 1.361130 4.067381 3.679199 3.377665 32 H 8.289065 6.303734 5.975786 4.877177 3.123681 33 H 6.260354 2.778779 5.692591 4.654982 2.134447 34 H 4.174576 4.772288 5.737569 0.973697 3.425141 35 H 2.828377 2.316977 6.167177 3.359003 4.032306 36 H 2.444665 7.114211 10.620318 6.087634 6.869935 37 H 4.402656 8.687885 11.474464 6.701983 7.606794 38 H 6.756147 10.768016 12.833448 8.105391 9.165872 39 H 7.133331 9.700909 9.900190 5.826385 7.706476 40 H 4.942743 7.310447 8.054375 3.618491 5.762528 41 H 6.558923 4.515412 2.591172 2.247637 3.839820 42 H 8.804031 4.510578 2.596251 5.985310 5.857578 43 H 7.266334 2.562423 4.511372 5.761256 5.063599 44 H 3.722487 2.353857 6.366721 3.362131 2.057568 45 H 3.609775 3.924366 6.696205 2.603503 2.064833 46 H 4.261404 4.762819 5.515320 2.578219 5.222088 47 H 3.561136 4.510763 6.538520 3.915256 5.947497 48 H 4.658036 3.647162 4.819781 3.283802 5.187362 6 7 8 9 10 6 N 0.000000 7 N 2.277217 0.000000 8 N 4.857849 6.721875 0.000000 9 N 9.882346 12.121369 7.633186 0.000000 10 C 1.326683 1.359366 6.165102 10.955245 0.000000 11 C 2.215139 1.322576 5.802626 11.828448 2.083189 12 C 2.447895 3.601636 3.330015 10.004003 3.474387 13 C 3.206273 4.407676 2.986058 10.045166 4.215568 14 C 4.648921 5.826980 2.474939 10.052792 5.714975 15 C 5.694984 6.873499 3.149477 10.342398 6.713635 16 C 4.970403 6.487626 1.307008 8.894721 6.193067 17 C 6.461680 8.140983 2.311162 7.761698 7.731268 18 C 5.746730 7.661678 1.378928 6.862872 7.064054 19 C 8.943508 11.190692 6.481382 1.169113 10.070125 20 C 6.240283 8.345608 2.458078 5.399181 7.549224 21 C 7.289102 9.361939 3.740133 4.834649 8.564360 22 C 8.041963 10.195777 4.881404 3.513999 9.273875 23 C 7.884466 10.124957 5.089412 2.593140 9.080160 24 C 6.924568 9.193258 4.239564 3.515544 8.127743 25 C 6.041460 8.265202 2.856030 4.837154 7.315376 26 C 3.640544 4.127800 4.445888 11.407448 4.245989 27 C 3.949939 4.387945 5.225252 11.639159 4.356640 28 C 4.916136 4.779710 6.573606 12.971317 5.002725 29 C 5.549077 4.950734 7.234748 14.026903 5.515604 30 C 5.328284 4.708520 6.699073 13.844575 5.420142 31 C 4.431644 4.288920 5.366074 12.597817 4.810748 32 H 2.100249 2.148813 6.888190 10.977467 1.081411 33 H 3.241833 2.153617 6.144310 12.584969 3.145561 34 H 3.448161 5.367942 2.007101 8.226518 4.684986 35 H 5.082056 5.896540 3.324658 10.952507 6.024128 36 H 7.350163 9.004809 3.354614 7.716502 8.601496 37 H 7.703916 9.647189 4.088977 5.638185 8.965115 38 H 8.933960 11.045477 5.844117 3.494273 10.139840 39 H 7.085408 9.358953 4.875571 3.497538 8.216012 40 H 5.455404 7.659559 2.496024 5.652000 6.716324 41 H 3.855961 4.722211 4.986463 10.868755 4.373929 42 H 6.457812 5.622712 8.309466 15.042255 6.273659 43 H 6.109257 5.228539 7.451003 14.732755 6.118264 44 H 3.297304 3.923609 3.825043 10.738046 4.121027 45 H 2.626826 4.224410 2.733327 9.028739 3.832098 46 H 5.624932 7.048903 2.957596 9.607498 6.690266 47 H 6.661283 7.842423 3.453794 10.519433 7.715419 48 H 5.894440 6.771899 4.157208 11.301025 6.751278 11 12 13 14 15 11 C 0.000000 12 C 2.516078 0.000000 13 C 3.427673 1.551529 0.000000 14 C 4.708932 2.536304 1.563925 0.000000 15 C 5.857875 3.902207 2.550666 1.528005 0.000000 16 C 5.395951 2.910463 2.515186 1.500190 2.483938 17 C 7.100036 4.665489 4.790756 3.907881 4.701011 18 C 6.752638 4.300379 4.267590 3.664618 4.344653 19 C 10.824997 8.917426 8.953316 8.914949 9.236289 20 C 7.605018 5.292573 5.290920 4.925055 5.461424 21 C 8.635780 6.386850 6.565663 6.147783 6.742568 22 C 9.596984 7.465557 7.633706 7.344668 7.855135 23 C 9.653970 7.627542 7.654889 7.542304 7.913878 24 C 8.745469 6.740159 6.596598 6.588384 6.859650 25 C 7.683676 5.525955 5.330815 5.224809 5.556239 26 C 3.247056 2.522050 1.519411 2.531591 3.014077 27 C 3.886704 3.606394 2.533270 3.605676 3.646123 28 C 4.449218 4.742274 3.805470 4.754504 4.660206 29 C 4.507408 5.089687 4.347482 5.118985 5.139432 30 C 3.956023 4.385337 3.843031 4.429246 4.713648 31 C 3.283756 3.094199 2.554095 3.136620 3.689555 32 H 3.127087 4.463378 5.113592 6.634843 7.550038 33 H 1.081888 2.836529 3.689533 4.728018 5.889194 34 H 4.670084 2.636477 1.925439 2.497273 3.042669 35 H 4.664538 2.759408 2.164346 1.094608 2.151790 36 H 7.969749 5.606183 5.842887 4.944195 5.711383 37 H 8.835428 6.575951 6.873995 6.320178 7.015750 38 H 10.448288 8.351993 8.608872 8.279804 8.828863 39 H 9.028626 7.176876 6.924782 7.061654 7.208057 40 H 7.097581 4.991440 4.580158 4.591763 4.798195 41 H 4.371872 3.858224 2.731327 3.842591 3.762276 42 H 5.323808 6.137408 5.430947 6.169524 6.106673 43 H 4.455615 5.054906 4.690604 5.111570 5.450147 44 H 2.658802 1.092074 2.190525 2.685757 4.147285 45 H 3.295293 1.092633 2.170783 2.845472 4.222135 46 H 6.169622 4.191932 2.779110 2.164795 1.092476 47 H 6.761278 4.700668 3.506779 2.170411 1.092328 48 H 5.798668 4.238774 2.807635 2.169690 1.093042 16 17 18 19 20 16 C 0.000000 17 C 2.430029 0.000000 18 C 2.226860 1.375343 0.000000 19 C 7.734829 6.606490 5.693760 0.000000 20 C 3.590467 2.532591 1.463739 4.230070 0.000000 21 C 4.723042 3.010629 2.498988 3.714502 1.404142 22 C 5.977648 4.391799 3.769386 2.450860 2.425895 23 C 6.326828 5.207522 4.269736 1.424027 2.806043 24 C 5.537468 4.951585 3.761036 2.451201 2.425988 25 C 4.153665 3.775875 2.485101 3.716072 1.403459 26 C 3.852297 6.212154 5.755280 10.341614 6.780653 27 C 4.873059 7.235891 6.585940 10.636155 7.430207 28 C 6.123642 8.520069 7.935886 11.986164 8.811385 29 C 6.565200 8.951233 8.559370 13.002426 9.581326 30 C 5.851830 8.152976 7.944929 12.771745 9.094679 31 C 4.507978 6.788222 6.584163 11.506410 7.753094 32 H 7.058538 8.510882 7.743718 10.174748 8.063459 33 H 5.517938 7.245211 7.082378 11.544718 8.084458 34 H 2.497071 4.258853 3.251425 7.161880 3.859878 35 H 2.115433 4.248507 4.326826 9.800821 5.695650 36 H 3.488975 1.080452 2.218691 6.601566 2.937754 37 H 4.833298 2.704999 2.725847 4.580372 2.163374 38 H 6.867681 5.049108 4.643764 2.672802 3.409459 39 H 6.178533 5.896195 4.631565 2.673861 3.409504 40 H 3.770511 4.055490 2.686566 4.591191 2.151905 41 H 4.904412 7.165709 6.335711 9.909169 6.998060 42 H 7.629422 10.017373 9.637605 14.031877 10.655848 43 H 6.492391 8.694344 8.631205 13.642299 9.852345 44 H 3.087101 4.704193 4.657360 9.627877 5.810436 45 H 2.636244 3.935089 3.485714 7.939734 4.364685 46 H 2.767058 4.827372 4.182567 8.538798 5.061971 47 H 2.709015 4.544620 4.408895 9.405869 5.572412 48 H 3.437324 5.731345 5.399074 10.211445 6.507666 21 22 23 24 25 21 C 0.000000 22 C 1.383463 0.000000 23 C 2.413097 1.404410 0.000000 24 C 2.788297 2.427169 1.403065 0.000000 25 C 2.414484 2.788925 2.413527 1.384924 0.000000 26 C 8.075233 9.125149 9.078460 7.951647 6.727779 27 C 8.784982 9.708414 9.466882 8.226370 7.122086 28 C 10.165984 11.094554 10.836544 9.578776 8.494831 29 C 10.894371 11.920584 11.791711 10.593405 9.431210 30 C 10.339161 11.459614 11.491020 10.389562 9.144622 31 C 8.975727 10.115365 10.200894 9.147664 7.874374 32 H 9.042281 9.617451 9.303538 8.351856 7.690944 33 H 9.094166 10.150361 10.315629 9.440334 8.298351 34 H 5.220115 6.103619 5.919326 4.762350 3.570199 35 H 6.809142 8.078013 8.404801 7.536768 6.159586 36 H 2.898274 4.226643 5.274794 5.301904 4.310770 37 H 1.085540 2.131614 3.391347 3.873734 3.403526 38 H 2.146485 1.084719 2.158890 3.409312 3.873625 39 H 3.873112 3.409600 2.157713 1.084828 2.147663 40 H 3.396512 3.873451 3.397273 2.142668 1.084550 41 H 8.374172 9.184837 8.809899 7.513596 6.508247 42 H 11.974210 12.992122 12.838408 11.621447 10.478720 43 H 11.045507 12.216801 12.334123 11.283000 10.007743 44 H 6.799861 7.975057 8.297978 7.512498 6.253361 45 H 5.388215 6.442667 6.650659 5.853774 4.671939 46 H 6.405287 7.388781 7.279361 6.133403 4.911683 47 H 6.747444 7.898851 8.070952 7.123436 5.823930 48 H 7.807761 8.906113 8.911999 7.802638 6.526805 26 27 28 29 30 26 C 0.000000 27 C 1.395662 0.000000 28 C 2.408110 1.386695 0.000000 29 C 2.828203 2.432005 1.386684 0.000000 30 C 2.446203 2.789607 2.382796 1.390855 0.000000 31 C 1.395084 2.379517 2.720138 2.393751 1.385039 32 H 5.134532 5.031431 5.596632 6.213367 6.289429 33 H 3.334506 4.165244 4.565344 4.304823 3.490571 34 H 3.189924 3.604857 4.990943 5.874550 5.631826 35 H 2.729029 3.991234 4.939914 5.001872 4.065124 36 H 7.256434 8.306427 9.583380 9.977852 9.129962 37 H 8.385065 9.231098 10.593500 11.206323 10.528976 38 H 10.113342 10.742507 12.129171 12.923125 12.414505 39 H 8.170373 8.263006 9.568679 10.678676 10.614861 40 H 5.886519 6.162604 7.519054 8.511192 8.320106 41 H 2.148887 1.082540 2.148084 3.406779 3.872020 42 H 3.911718 3.407471 2.148418 1.083738 2.164265 43 H 3.412935 3.873033 3.380687 2.164412 1.083997 44 H 2.882482 4.163740 5.136176 5.200532 4.240265 45 H 3.452426 4.429061 5.663145 6.124384 5.460151 46 H 3.367567 3.680201 4.790798 5.531024 5.330940 47 H 4.012793 4.696652 5.623363 5.983290 5.466162 48 H 2.673499 3.132149 3.900381 4.279688 3.954312 31 32 33 34 35 31 C 0.000000 32 H 5.775559 0.000000 33 H 2.918497 4.161348 0.000000 34 H 4.429143 5.322726 5.224691 0.000000 35 H 2.807562 7.023677 4.434990 3.507880 0.000000 36 H 7.769216 9.362555 8.085409 5.299427 5.189070 37 H 9.148490 9.518531 9.189994 5.771251 6.829693 38 H 11.056387 10.470106 10.978978 7.141297 8.951919 39 H 9.444661 8.328006 9.793661 5.016061 8.071495 40 H 7.104925 7.101486 7.730056 2.721073 5.608268 41 H 3.368811 4.893733 4.855942 3.167496 4.476385 42 H 3.388089 6.887819 5.069753 6.928298 6.006547 43 H 2.136604 7.009274 3.763633 6.552757 4.547802 44 H 2.961222 5.170634 2.562233 3.552893 2.465056 45 H 4.145722 4.701941 3.729905 2.412996 3.244250 46 H 4.338549 7.414347 6.378908 2.597469 3.061091 47 H 4.487433 8.574360 6.704210 3.875801 2.513100 48 H 3.169836 7.588502 5.746172 3.688540 2.477322 36 37 38 39 40 36 H 0.000000 37 H 2.232559 0.000000 38 H 4.673232 2.456271 0.000000 39 H 6.324843 4.958527 4.304464 0.000000 40 H 4.796085 4.300286 4.958159 2.473204 0.000000 41 H 8.242011 8.931727 10.242332 7.444898 5.496964 42 H 11.039178 12.288900 13.999086 11.668856 9.540648 43 H 9.616973 11.149775 13.137784 11.563054 9.230344 44 H 5.563075 6.821484 8.795608 8.042678 5.808678 45 H 4.831111 5.588381 7.306052 6.368908 4.284463 46 H 5.851454 6.835503 8.407570 6.369183 4.053394 47 H 5.452790 6.920814 8.816723 7.553295 5.193266 48 H 6.739221 8.086533 9.892285 8.071222 5.697121 41 42 43 44 45 41 H 0.000000 42 H 4.290829 0.000000 43 H 4.955525 2.523338 0.000000 44 H 4.625942 6.209262 4.701090 0.000000 45 H 4.470305 7.181661 6.132508 1.771730 0.000000 46 H 3.476568 6.492516 6.183358 4.678114 4.362450 47 H 4.835505 6.900022 6.074531 4.792766 4.918679 48 H 3.440949 5.180106 4.690098 4.427701 4.787108 46 47 48 46 H 0.000000 47 H 1.773307 0.000000 48 H 1.771677 1.770599 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): 0.2419949 0.0696856 0.0645652 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 3124.6379317826 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-12668.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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1826. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3036 1645. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1826. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 2778 2663. Error on total polarization charges = 0.00862 SCF Done: E(RM06L) = -1795.28593495 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 0.000000666 -0.000000546 0.000001578 2 9 -0.000001413 0.000000112 0.000001353 3 9 -0.000002598 0.000000895 -0.000000839 4 8 -0.000000336 0.000000183 -0.000000499 5 7 -0.000000540 0.000000030 -0.000000069 6 7 -0.000000265 0.000000100 -0.000000502 7 7 -0.000001031 0.000000078 -0.000000337 8 7 0.000000770 -0.000000254 0.000000179 9 7 0.000003545 -0.000000530 -0.000002000 10 6 -0.000000731 0.000000653 -0.000000835 11 6 -0.000000835 0.000000516 0.000000251 12 6 -0.000000302 0.000000059 0.000000315 13 6 -0.000000696 0.000000042 0.000000223 14 6 -0.000000421 0.000000025 0.000000625 15 6 -0.000000783 0.000000120 0.000000558 16 6 0.000000193 -0.000000147 0.000000609 17 6 0.000001307 -0.000000522 0.000000919 18 6 0.000000971 -0.000000430 0.000000629 19 6 0.000003016 -0.000000604 -0.000001730 20 6 0.000001685 -0.000000439 -0.000000125 21 6 0.000002328 -0.000000648 -0.000000031 22 6 0.000002757 -0.000000638 -0.000000537 23 6 0.000002655 -0.000000470 -0.000001083 24 6 0.000002042 -0.000000300 -0.000001294 25 6 0.000001535 -0.000000273 -0.000000788 26 6 -0.000001413 0.000000351 0.000000347 27 6 -0.000001554 0.000000489 -0.000000411 28 6 -0.000002366 0.000000779 -0.000000372 29 6 -0.000002673 0.000000674 0.000000296 30 6 -0.000002266 0.000000471 0.000000772 31 6 -0.000001646 0.000000381 0.000000609 32 1 -0.000000651 0.000000385 -0.000001241 33 1 -0.000001125 0.000000158 0.000000691 34 1 -0.000000046 0.000000073 -0.000000358 35 1 -0.000000660 -0.000000047 0.000001175 36 1 0.000001827 -0.000000738 0.000001133 37 1 0.000002529 -0.000000807 0.000000436 38 1 0.000003290 -0.000000832 -0.000000423 39 1 0.000001872 -0.000000161 -0.000001775 40 1 0.000001058 -0.000000105 -0.000000935 41 1 -0.000001389 0.000000515 -0.000000715 42 1 -0.000003135 0.000000818 0.000000260 43 1 -0.000002518 0.000000435 0.000001232 44 1 -0.000000384 -0.000000076 0.000000870 45 1 0.000000232 -0.000000160 0.000000308 46 1 -0.000000578 0.000000131 0.000000081 47 1 -0.000000648 -0.000000001 0.000000899 48 1 -0.000001275 0.000000253 0.000000551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003545 RMS 0.000001133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000040 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 10 11 12 13 14 15 16 17 18 20 19 21 22 23 24 25 26 27 28 29 30 31 32 33 40 DE= 7.05D-11 DEPred=-1.98D-12 R=-3.56D+01 Trust test=-3.56D+01 RLast= 1.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 0 0 0 0 0 0 1 1 1 -1 0 -1 ITU= -1 1 1 1 -1 1 1 -1 1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00185 0.00251 0.00318 0.00362 0.00635 Eigenvalues --- 0.00784 0.01019 0.01138 0.01351 0.01633 Eigenvalues --- 0.01647 0.01821 0.01916 0.02019 0.02047 Eigenvalues --- 0.02052 0.02122 0.02131 0.02155 0.02174 Eigenvalues --- 0.02185 0.02198 0.02210 0.02214 0.02231 Eigenvalues --- 0.02235 0.02247 0.02261 0.02265 0.02371 Eigenvalues --- 0.02442 0.02505 0.03525 0.04026 0.04351 Eigenvalues --- 0.04655 0.04994 0.05200 0.05494 0.05562 Eigenvalues --- 0.05633 0.05992 0.06089 0.06806 0.07274 Eigenvalues --- 0.07709 0.07969 0.08816 0.09774 0.12488 Eigenvalues --- 0.15301 0.15653 0.15762 0.15987 0.15998 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16017 Eigenvalues --- 0.16023 0.16084 0.16124 0.16422 0.16725 Eigenvalues --- 0.19046 0.19703 0.20306 0.22031 0.22397 Eigenvalues --- 0.22879 0.23083 0.23510 0.23779 0.24011 Eigenvalues --- 0.24080 0.24611 0.24737 0.24981 0.25013 Eigenvalues --- 0.25091 0.25354 0.25628 0.25990 0.26390 Eigenvalues --- 0.29476 0.29613 0.30298 0.30502 0.32363 Eigenvalues --- 0.33220 0.33784 0.34397 0.34496 0.34547 Eigenvalues --- 0.34620 0.34780 0.35197 0.35293 0.35394 Eigenvalues --- 0.35445 0.35466 0.35506 0.35540 0.35639 Eigenvalues --- 0.35849 0.35961 0.36356 0.36743 0.37922 Eigenvalues --- 0.38856 0.39953 0.41481 0.41951 0.42280 Eigenvalues --- 0.43417 0.44073 0.45183 0.45550 0.46122 Eigenvalues --- 0.46535 0.46705 0.46933 0.47218 0.47687 Eigenvalues --- 0.48049 0.49133 0.49241 0.51358 0.51916 Eigenvalues --- 0.53130 0.53419 0.53965 0.55322 0.59127 Eigenvalues --- 0.64376 0.66657 1.22306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-1.36114699D-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= 1.85243604D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000410 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 3.29386 0.00000 0.00000 0.00000 0.00000 3.29386 R2 3.23651 -0.00000 0.00000 -0.00000 -0.00000 3.23651 R3 2.57216 0.00000 0.00000 0.00000 0.00000 2.57216 R4 2.54597 0.00000 0.00000 0.00000 0.00000 2.54597 R5 2.66381 0.00000 0.00000 0.00000 0.00000 2.66381 R6 1.84002 0.00000 0.00000 0.00000 0.00000 1.84002 R7 2.56749 0.00000 0.00000 0.00000 0.00000 2.56749 R8 2.55077 0.00000 0.00000 0.00000 0.00000 2.55077 R9 2.73147 0.00000 0.00000 0.00000 0.00000 2.73147 R10 2.50707 0.00000 0.00000 0.00000 0.00000 2.50707 R11 2.56883 -0.00000 0.00000 -0.00000 -0.00000 2.56883 R12 2.49931 -0.00000 0.00000 -0.00000 -0.00000 2.49931 R13 2.46989 0.00000 0.00000 0.00000 0.00000 2.46989 R14 2.60580 0.00000 0.00000 0.00000 0.00000 2.60580 R15 2.20930 0.00000 0.00000 0.00000 0.00000 2.20930 R16 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 R17 2.04447 -0.00000 0.00000 -0.00000 -0.00000 2.04447 R18 2.93196 0.00000 0.00000 0.00000 0.00000 2.93196 R19 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 R20 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 R21 2.95539 -0.00000 0.00000 -0.00000 -0.00000 2.95539 R22 2.87127 -0.00000 0.00000 -0.00000 -0.00000 2.87127 R23 2.88751 -0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83495 0.00000 0.00000 0.00000 0.00000 2.83495 R25 2.06851 0.00000 0.00000 0.00000 0.00000 2.06851 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06420 0.00000 0.00000 0.00000 0.00000 2.06420 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59902 -0.00000 0.00000 -0.00000 -0.00000 2.59902 R30 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R31 2.76607 -0.00000 0.00000 0.00000 0.00000 2.76607 R32 2.69102 0.00000 0.00000 0.00000 0.00000 2.69102 R33 2.65344 -0.00000 0.00000 -0.00000 -0.00000 2.65344 R34 2.65215 0.00000 0.00000 0.00000 0.00000 2.65215 R35 2.61437 -0.00000 0.00000 -0.00000 -0.00000 2.61437 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65395 0.00000 0.00000 0.00000 0.00000 2.65395 R38 2.04982 -0.00000 0.00000 0.00000 0.00000 2.04982 R39 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R40 2.61713 0.00000 0.00000 0.00000 0.00000 2.61713 R41 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R42 2.04950 0.00000 0.00000 0.00000 0.00000 2.04950 R43 2.63742 0.00000 0.00000 0.00000 0.00000 2.63742 R44 2.63633 0.00000 0.00000 0.00000 0.00000 2.63633 R45 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R46 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 R47 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R48 2.62833 -0.00000 0.00000 -0.00000 -0.00000 2.62833 R49 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R50 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R51 2.04846 -0.00000 0.00000 -0.00000 -0.00000 2.04846 A1 1.55967 0.00000 0.00000 0.00000 0.00000 1.55967 A2 1.85594 -0.00000 0.00000 -0.00000 -0.00000 1.85594 A3 1.91534 -0.00000 0.00000 -0.00000 -0.00000 1.91534 A4 2.12199 0.00000 0.00000 -0.00000 -0.00000 2.12199 A5 2.23956 0.00000 0.00000 0.00000 0.00000 2.23956 A6 1.77448 -0.00000 0.00000 -0.00000 -0.00000 1.77448 A7 1.77881 0.00000 0.00000 0.00000 0.00000 1.77881 A8 1.95444 -0.00000 0.00000 -0.00000 -0.00000 1.95444 A9 2.02353 0.00000 0.00000 0.00000 0.00000 2.02353 A10 2.11334 -0.00000 0.00000 -0.00000 -0.00000 2.11334 A11 2.14627 0.00000 0.00000 0.00000 0.00000 2.14627 A12 1.93253 0.00000 0.00000 0.00000 0.00000 1.93253 A13 2.13564 -0.00000 0.00000 -0.00000 -0.00000 2.13564 A14 2.21488 0.00000 0.00000 0.00000 0.00000 2.21488 A15 1.96974 0.00000 0.00000 0.00000 0.00000 1.96974 A16 1.87701 -0.00000 0.00000 -0.00000 -0.00000 1.87701 A17 1.88640 0.00000 0.00000 0.00000 0.00000 1.88640 A18 1.93230 -0.00000 0.00000 -0.00000 -0.00000 1.93230 A19 1.90471 -0.00000 0.00000 -0.00000 -0.00000 1.90471 A20 1.89161 0.00000 0.00000 -0.00000 -0.00000 1.89161 A21 1.91729 0.00000 0.00000 0.00000 0.00000 1.91729 A22 1.92624 0.00000 0.00000 -0.00000 -0.00000 1.92624 A23 1.86435 -0.00000 0.00000 0.00000 0.00000 1.86435 A24 1.90236 -0.00000 0.00000 -0.00000 -0.00000 1.90236 A25 1.92717 -0.00000 0.00000 0.00000 0.00000 1.92717 A26 1.92637 0.00000 0.00000 -0.00000 -0.00000 1.92637 A27 1.94011 -0.00000 0.00000 -0.00000 -0.00000 1.94011 A28 1.92550 0.00000 0.00000 -0.00000 -0.00000 1.92550 A29 1.87954 -0.00000 0.00000 -0.00000 -0.00000 1.87954 A30 1.92371 0.00000 0.00000 0.00000 0.00000 1.92371 A31 1.90499 0.00000 0.00000 0.00000 0.00000 1.90499 A32 1.88862 -0.00000 0.00000 0.00000 0.00000 1.88862 A33 1.92502 0.00000 0.00000 0.00000 0.00000 1.92502 A34 1.93296 -0.00000 0.00000 -0.00000 -0.00000 1.93296 A35 1.93121 -0.00000 0.00000 -0.00000 -0.00000 1.93121 A36 1.89396 0.00000 0.00000 0.00000 0.00000 1.89396 A37 1.89050 0.00000 0.00000 0.00000 0.00000 1.89050 A38 1.88901 0.00000 0.00000 0.00000 0.00000 1.88901 A39 1.98713 -0.00000 0.00000 -0.00000 -0.00000 1.98713 A40 2.13994 -0.00000 0.00000 0.00000 0.00000 2.13994 A41 2.15611 0.00000 0.00000 0.00000 0.00000 2.15611 A42 1.93218 0.00000 0.00000 0.00000 0.00000 1.93218 A43 2.10229 -0.00000 0.00000 0.00000 0.00000 2.10229 A44 2.24858 -0.00000 0.00000 -0.00000 -0.00000 2.24858 A45 1.99132 0.00000 0.00000 0.00000 0.00000 1.99132 A46 2.08862 -0.00000 0.00000 -0.00000 -0.00000 2.08862 A47 2.20321 0.00000 0.00000 0.00000 0.00000 2.20321 A48 2.11574 0.00000 0.00000 0.00000 0.00000 2.11574 A49 2.09698 -0.00000 0.00000 -0.00000 -0.00000 2.09698 A50 2.07047 0.00000 0.00000 0.00000 0.00000 2.07047 A51 2.11136 0.00000 0.00000 -0.00000 -0.00000 2.11136 A52 2.09664 0.00000 0.00000 0.00000 0.00000 2.09664 A53 2.07513 -0.00000 0.00000 -0.00000 -0.00000 2.07513 A54 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A55 2.10062 -0.00000 0.00000 -0.00000 -0.00000 2.10062 A56 2.09002 -0.00000 0.00000 0.00000 0.00000 2.09002 A57 2.09629 0.00000 0.00000 0.00000 0.00000 2.09629 A58 2.09843 -0.00000 0.00000 -0.00000 -0.00000 2.09843 A59 2.08846 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2.12055 A78 2.07972 0.00000 0.00000 -0.00000 -0.00000 2.07972 A79 2.12043 -0.00000 0.00000 0.00000 0.00000 2.12043 A80 2.08302 -0.00000 0.00000 -0.00000 -0.00000 2.08302 A81 2.07735 -0.00000 0.00000 -0.00000 -0.00000 2.07735 A82 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 A83 2.15125 0.00000 0.00000 -0.00000 -0.00000 2.15125 A84 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 A85 3.14217 -0.00000 0.00000 -0.00000 -0.00000 3.14217 D1 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D2 3.13717 -0.00000 0.00000 0.00000 0.00000 3.13717 D3 0.00456 -0.00000 0.00000 -0.00000 -0.00000 0.00456 D4 -3.12094 0.00000 0.00000 0.00000 0.00000 -3.12094 D5 1.21981 0.00000 0.00000 0.00000 0.00000 1.21981 D6 -0.87829 0.00000 0.00000 0.00000 0.00000 -0.87828 D7 -2.97286 -0.00000 0.00000 0.00000 0.00000 -2.97286 D8 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D9 3.04110 -0.00000 0.00000 -0.00000 -0.00000 3.04110 D10 -0.01284 0.00000 0.00000 0.00000 0.00000 -0.01284 D11 -3.13735 0.00000 0.00000 -0.00000 -0.00000 -3.13735 D12 -3.03403 0.00000 0.00000 0.00000 0.00000 -3.03403 D13 0.12464 -0.00000 0.00000 0.00000 0.00000 0.12464 D14 -1.35174 -0.00000 0.00000 0.00000 0.00000 -1.35174 D15 2.79517 -0.00000 0.00000 0.00000 0.00000 2.79517 D16 0.75633 -0.00000 0.00000 0.00000 0.00000 0.75633 D17 1.65675 0.00000 0.00000 0.00000 0.00000 1.65675 D18 -0.47952 0.00000 0.00000 0.00000 0.00000 -0.47952 D19 -2.51836 -0.00000 0.00000 0.00000 0.00000 -2.51836 D20 -0.00505 -0.00000 0.00000 -0.00000 -0.00000 -0.00505 D21 3.12659 0.00000 0.00000 0.00000 0.00000 3.12659 D22 -0.00224 0.00000 0.00000 0.00000 0.00000 -0.00223 D23 -3.13367 0.00000 0.00000 0.00000 0.00000 -3.13367 D24 0.00890 -0.00000 0.00000 -0.00000 -0.00000 0.00890 D25 3.13245 -0.00000 0.00000 0.00000 0.00000 3.13245 D26 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D27 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 D28 0.00838 -0.00000 0.00000 -0.00000 -0.00000 0.00838 D29 -3.14073 -0.00000 0.00000 -0.00000 -0.00000 -3.14073 D30 1.22015 0.00000 0.00000 0.00000 0.00000 1.22015 D31 -2.95051 0.00000 0.00000 0.00000 0.00000 -2.95051 D32 -0.83166 0.00000 0.00000 0.00000 0.00000 -0.83166 D33 -2.95805 0.00000 0.00000 0.00000 0.00000 -2.95805 D34 -0.84553 0.00000 0.00000 0.00000 0.00000 -0.84553 D35 1.27332 0.00000 0.00000 0.00000 0.00000 1.27332 D36 -0.87745 -0.00000 0.00000 0.00000 0.00000 -0.87744 D37 1.23508 0.00000 0.00000 0.00000 0.00000 1.23508 D38 -2.92926 -0.00000 0.00000 0.00000 0.00000 -2.92926 D39 -0.99210 0.00000 0.00000 0.00000 0.00000 -0.99210 D40 1.14745 0.00000 0.00000 0.00000 0.00000 1.14745 D41 -3.07802 0.00000 0.00000 0.00000 0.00000 -3.07802 D42 -3.09915 -0.00000 0.00000 0.00000 0.00000 -3.09915 D43 -0.95959 -0.00000 0.00000 0.00000 0.00000 -0.95959 D44 1.09813 -0.00000 0.00000 0.00000 0.00000 1.09813 D45 1.06470 0.00000 0.00000 0.00000 0.00000 1.06471 D46 -3.07893 0.00000 0.00000 0.00000 0.00000 -3.07893 D47 -1.02121 0.00000 0.00000 0.00000 0.00000 -1.02121 D48 0.01703 -0.00000 0.00000 0.00000 0.00000 0.01703 D49 -3.09870 -0.00000 0.00000 0.00000 0.00000 -3.09870 D50 2.10118 0.00000 0.00000 0.00000 0.00000 2.10118 D51 -1.01455 0.00000 0.00000 0.00000 0.00000 -1.01455 D52 -2.07746 -0.00000 0.00000 0.00000 0.00000 -2.07746 D53 1.08999 -0.00000 0.00000 0.00000 0.00000 1.09000 D54 1.02096 0.00000 0.00000 0.00000 0.00000 1.02096 D55 3.11788 0.00000 0.00000 0.00000 0.00000 3.11788 D56 -1.07053 0.00000 0.00000 0.00000 0.00000 -1.07053 D57 -1.11963 -0.00000 0.00000 0.00000 0.00000 -1.11963 D58 0.97730 -0.00000 0.00000 0.00000 0.00000 0.97730 D59 3.07207 -0.00000 0.00000 0.00000 0.00000 3.07207 D60 3.09163 0.00000 0.00000 0.00000 0.00000 3.09163 D61 -1.09463 0.00000 0.00000 0.00000 0.00000 -1.09463 D62 1.00014 -0.00000 0.00000 0.00000 0.00000 1.00014 D63 2.27989 -0.00000 0.00000 -0.00000 -0.00000 2.27988 D64 -0.86662 -0.00000 0.00000 -0.00000 -0.00000 -0.86662 D65 -1.85416 -0.00000 0.00000 -0.00000 -0.00000 -1.85416 D66 1.28253 -0.00000 0.00000 -0.00000 -0.00000 1.28252 D67 0.22776 0.00000 0.00000 -0.00000 -0.00000 0.22775 D68 -2.91875 -0.00000 0.00000 -0.00000 -0.00000 -2.91875 D69 -0.00823 0.00000 0.00000 0.00000 0.00000 -0.00823 D70 3.14146 0.00000 0.00000 0.00000 0.00000 3.14147 D71 3.11555 -0.00000 0.00000 -0.00000 -0.00000 3.11555 D72 -0.01794 0.00000 0.00000 0.00000 0.00000 -0.01794 D73 3.00459 0.00000 0.00000 0.00000 0.00000 3.00459 D74 -0.13761 0.00000 0.00000 0.00000 0.00000 -0.13761 D75 -0.14552 0.00000 0.00000 0.00000 0.00000 -0.14552 D76 2.99547 -0.00000 0.00000 0.00000 0.00000 2.99547 D77 3.13651 -0.00000 0.00000 -0.00000 -0.00000 3.13651 D78 -0.01661 -0.00000 0.00000 -0.00000 -0.00000 -0.01661 D79 -0.00449 -0.00000 0.00000 -0.00000 -0.00000 -0.00449 D80 3.12557 0.00000 0.00000 0.00000 0.00000 3.12557 D81 -3.13793 0.00000 0.00000 0.00000 0.00000 -3.13793 D82 -0.00246 0.00000 0.00000 0.00000 0.00000 -0.00246 D83 0.00308 0.00000 0.00000 0.00000 0.00000 0.00308 D84 3.13855 -0.00000 0.00000 -0.00000 -0.00000 3.13855 D85 0.00280 -0.00000 0.00000 -0.00000 -0.00000 0.00280 D86 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D87 -3.12741 -0.00000 0.00000 -0.00000 -0.00000 -3.12741 D88 0.00884 0.00000 0.00000 0.00000 0.00000 0.00884 D89 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 D90 0.00036 0.00000 0.00000 0.00000 0.00000 0.00036 D91 0.00404 0.00000 0.00000 0.00000 0.00000 0.00404 D92 -3.13592 -0.00000 0.00000 -0.00000 -0.00000 -3.13592 D93 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D94 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D95 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D96 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13543 0.00000 0.00000 0.00000 0.00000 -3.13543 D99 3.13971 -0.00000 0.00000 -0.00000 -0.00000 3.13971 D100 0.00429 -0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.12328 -0.00000 0.00000 -0.00000 -0.00000 -3.12328 D102 0.01394 -0.00000 0.00000 -0.00000 -0.00000 0.01394 D103 -0.00621 -0.00000 0.00000 0.00000 0.00000 -0.00621 D104 3.13101 0.00000 0.00000 0.00000 0.00000 3.13101 D105 0.00808 -0.00000 0.00000 -0.00000 -0.00000 0.00808 D106 3.12285 0.00000 0.00000 0.00000 0.00000 3.12285 D107 -3.10853 -0.00000 0.00000 -0.00000 -0.00000 -3.10853 D108 0.00624 -0.00000 0.00000 -0.00000 -0.00000 0.00624 D109 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D110 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D111 0.00518 -0.00000 0.00000 0.00000 0.00000 0.00518 D112 -3.13595 -0.00000 0.00000 -0.00000 -0.00000 -3.13595 D113 -3.13704 0.00000 0.00000 0.00000 0.00000 -3.13704 D114 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D115 0.00408 0.00000 0.00000 0.00000 0.00000 0.00408 D116 3.14041 -0.00000 0.00000 0.00000 0.00000 3.14041 D117 -0.00413 -0.00000 0.00000 -0.00000 -0.00000 -0.00413 D118 3.13174 0.00000 0.00000 0.00000 0.00000 3.13174 D119 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D120 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D121 3.11406 0.00000 0.00000 0.00000 0.00000 3.11406 D122 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D123 -0.02194 0.00000 0.00000 0.00000 0.00000 -0.02194 D124 -3.13704 -0.00000 0.00000 -0.00000 -0.00000 -3.13704 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.240742D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890239 8.112709 6.732098 2 9 0 -1.804529 10.942044 2.998715 3 9 0 2.390402 9.355621 -0.058857 4 8 0 1.185075 8.323518 4.462962 5 7 0 1.088222 11.287338 4.955008 6 7 0 2.376787 11.056256 5.318542 7 7 0 2.210881 12.976340 4.105501 8 7 0 -0.462408 7.304605 6.528022 9 7 0 3.546621 3.960610 12.096765 10 6 0 2.997473 12.100481 4.785221 11 6 0 1.015769 12.423747 4.230223 12 6 0 0.042952 10.324498 5.218876 13 6 0 0.055991 9.133193 4.224963 14 6 0 -1.257025 8.303434 4.407585 15 6 0 -1.268482 7.080386 3.491713 16 6 0 -1.411600 7.880969 5.838739 17 6 0 -2.156552 7.385185 8.098006 18 6 0 -0.861051 7.018908 7.816782 19 6 0 2.795864 4.482853 11.368445 20 6 0 0.074317 6.371316 8.737783 21 6 0 -0.235922 6.212517 10.097985 22 6 0 0.649513 5.594284 10.962718 23 6 0 1.880379 5.118545 10.482083 24 6 0 2.203296 5.274765 9.125650 25 6 0 1.308101 5.893849 8.269276 26 6 0 0.169223 9.636429 2.795789 27 6 0 1.243668 9.255300 1.990691 28 6 0 1.343008 9.741237 0.695732 29 6 0 0.407471 10.607259 0.150140 30 6 0 -0.664841 11.000041 0.944084 31 6 0 -0.761373 10.512779 2.236984 32 1 0 4.063973 12.235772 4.902376 33 1 0 0.080931 12.802380 3.838819 34 1 0 1.030317 7.881850 5.316816 35 1 0 -2.099526 8.952961 4.149761 36 1 0 -2.713765 7.254748 9.014453 37 1 0 -1.177015 6.586035 10.489427 38 1 0 0.400627 5.479002 12.012185 39 1 0 3.153651 4.907695 8.752908 40 1 0 1.555884 6.009162 7.219726 41 1 0 1.997108 8.584511 2.383453 42 1 0 0.520856 10.966078 -0.866168 43 1 0 -1.422434 11.682089 0.575422 44 1 0 -0.911160 10.853971 5.174669 45 1 0 0.179761 9.945149 6.234368 46 1 0 -0.405376 6.443569 3.699112 47 1 0 -2.177071 6.492938 3.641880 48 1 0 -1.227113 7.384088 2.442525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.808539 0.000000 3 F 8.691782 5.427976 0.000000 4 O 4.669218 4.235378 4.792171 0.000000 5 N 5.391148 3.509176 5.528656 3.005948 0.000000 6 N 6.197110 4.783100 5.639927 3.101621 1.358659 7 N 7.521658 4.635391 5.521205 4.777950 2.198806 8 N 2.566913 5.242924 7.465398 2.831405 4.554228 9 N 9.351617 12.655028 13.349238 9.104219 10.522803 10 C 7.372774 5.252885 5.600704 4.201677 2.082130 11 C 6.332561 3.415573 5.449699 4.110318 1.349810 12 C 3.973092 2.953584 5.856937 2.424825 1.445433 13 C 4.000922 2.870045 4.883653 1.409627 2.497761 14 C 2.847301 3.040878 5.861735 2.442811 3.834520 15 C 3.767742 3.929732 5.583070 2.916958 5.039219 16 C 1.743034 4.194080 7.170179 2.971756 4.316647 17 C 1.712686 6.227193 9.544204 5.025981 5.969406 18 C 2.547654 6.284498 8.835036 4.139655 5.496264 19 C 8.185556 11.529836 12.429461 8.064182 9.505221 20 C 3.980428 7.573540 9.573464 4.828972 6.285274 21 C 4.688851 8.673442 10.951627 6.182964 7.345570 22 C 6.063865 9.901828 11.775121 7.069821 8.288300 23 C 6.766550 10.173125 11.372087 6.854569 8.320462 24 C 6.302945 9.258512 10.052043 5.663243 7.401938 25 C 4.991223 7.934201 9.083670 4.517350 6.334229 26 C 5.213115 2.375185 3.627877 2.352692 2.869196 27 C 6.393406 3.626667 2.350683 2.642684 3.597293 28 C 7.550510 4.080766 1.347271 4.028262 4.538367 29 C 7.773020 3.622072 2.354207 4.941718 4.900274 30 C 6.840336 2.350269 3.611718 4.792543 4.386716 31 C 5.522541 1.361130 4.067381 3.679199 3.377661 32 H 8.289064 6.303726 5.975780 4.877178 3.123681 33 H 6.260346 2.778774 5.692599 4.654986 2.134447 34 H 4.174575 4.772288 5.737569 0.973697 3.425144 35 H 2.828376 2.316977 6.167176 3.359003 4.032305 36 H 2.444665 7.114209 10.620318 6.087634 6.869934 37 H 4.402657 8.687885 11.474466 6.701984 7.606796 38 H 6.756147 10.768016 12.833450 8.105392 9.165877 39 H 7.133330 9.700910 9.900193 5.826386 7.706484 40 H 4.942742 7.310447 8.054377 3.618493 5.762535 41 H 6.558923 4.515412 2.591172 2.247637 3.839823 42 H 8.804029 4.510578 2.596251 5.985310 5.857576 43 H 7.266332 2.562423 4.511372 5.761256 5.063595 44 H 3.722480 2.353857 6.366723 3.362131 2.057568 45 H 3.609774 3.924366 6.696205 2.603502 2.064834 46 H 4.261406 4.762821 5.515320 2.578218 5.222089 47 H 3.561139 4.510764 6.538519 3.915256 5.947497 48 H 4.658038 3.647164 4.819779 3.283801 5.187361 6 7 8 9 10 6 N 0.000000 7 N 2.277217 0.000000 8 N 4.857855 6.721879 0.000000 9 N 9.882359 12.121382 7.633186 0.000000 10 C 1.326683 1.359366 6.165107 10.955261 0.000000 11 C 2.215139 1.322576 5.802628 11.828457 2.083188 12 C 2.447895 3.601636 3.330016 10.004006 3.474387 13 C 3.206273 4.407675 2.986059 10.045167 4.215567 14 C 4.648921 5.826979 2.474940 10.052792 5.714974 15 C 5.694983 6.873498 3.149476 10.342396 6.713634 16 C 4.970405 6.487626 1.307008 8.894721 6.193069 17 C 6.461683 8.140982 2.311162 7.761699 7.731270 18 C 5.746736 7.661681 1.378928 6.862872 7.064060 19 C 8.943521 11.190704 6.481382 1.169113 10.070140 20 C 6.240292 8.345615 2.458078 5.399181 7.549233 21 C 7.289111 9.361945 3.740133 4.834649 8.564369 22 C 8.041973 10.195786 4.881403 3.513999 9.273887 23 C 7.884478 10.124968 5.089412 2.593140 9.080174 24 C 6.924580 9.193269 4.239564 3.515544 8.127757 25 C 6.041471 8.265211 2.856029 4.837154 7.315388 26 C 3.640540 4.127798 4.445889 11.407450 4.245985 27 C 3.949936 4.387945 5.225253 11.639161 4.356637 28 C 4.916132 4.779709 6.573606 12.971319 5.002720 29 C 5.549071 4.950729 7.234749 14.026905 5.515596 30 C 5.328278 4.708513 6.699073 13.844576 5.420133 31 C 4.431638 4.288914 5.366075 12.597818 4.810741 32 H 2.100249 2.148813 6.888196 10.977486 1.081411 33 H 3.241833 2.153617 6.144311 12.584974 3.145561 34 H 3.448165 5.367946 2.007102 8.226519 4.684991 35 H 5.082055 5.896537 3.324659 10.952507 6.024126 36 H 7.350166 9.004808 3.354614 7.716503 8.601498 37 H 7.703923 9.647193 4.088977 5.638185 8.965122 38 H 8.933970 11.045485 5.844117 3.494273 10.139851 39 H 7.085421 9.358966 4.875570 3.497538 8.216027 40 H 5.455414 7.659569 2.496023 5.652000 6.716335 41 H 3.855960 4.722214 4.986464 10.868757 4.373930 42 H 6.457806 5.622707 8.309466 15.042256 6.273651 43 H 6.109250 5.228530 7.451003 14.732756 6.118255 44 H 3.297304 3.923609 3.825041 10.738047 4.121027 45 H 2.626827 4.224410 2.733328 9.028741 3.832099 46 H 5.624933 7.048904 2.957595 9.607494 6.690266 47 H 6.661283 7.842421 3.453793 10.519430 7.715418 48 H 5.894438 6.771896 4.157208 11.301022 6.751275 11 12 13 14 15 11 C 0.000000 12 C 2.516079 0.000000 13 C 3.427674 1.551529 0.000000 14 C 4.708931 2.536304 1.563925 0.000000 15 C 5.857875 3.902206 2.550666 1.528005 0.000000 16 C 5.395950 2.910462 2.515186 1.500191 2.483938 17 C 7.100033 4.665487 4.790755 3.907881 4.701012 18 C 6.752639 4.300379 4.267590 3.664618 4.344652 19 C 10.825005 8.917429 8.953317 8.914949 9.236287 20 C 7.605021 5.292574 5.290921 4.925055 5.461423 21 C 8.635783 6.386852 6.565664 6.147783 6.742567 22 C 9.596989 7.465559 7.633707 7.344668 7.855134 23 C 9.653978 7.627545 7.654890 7.542304 7.913875 24 C 8.745477 6.740162 6.596599 6.588383 6.859647 25 C 7.683682 5.525957 5.330816 5.224809 5.556236 26 C 3.247057 2.522050 1.519411 2.531591 3.014077 27 C 3.886708 3.606395 2.533270 3.605675 3.646122 28 C 4.449221 4.742275 3.805470 4.754504 4.660205 29 C 4.507409 5.089687 4.347482 5.118984 5.139432 30 C 3.956021 4.385336 3.843031 4.429245 4.713649 31 C 3.283753 3.094199 2.554095 3.136620 3.689556 32 H 3.127086 4.463378 5.113590 6.634842 7.550036 33 H 1.081888 2.836529 3.689535 4.728017 5.889195 34 H 4.670088 2.636478 1.925438 2.497272 3.042667 35 H 4.664536 2.759408 2.164346 1.094608 2.151790 36 H 7.969745 5.606181 5.842886 4.944195 5.711384 37 H 8.835429 6.575951 6.873996 6.320178 7.015750 38 H 10.448292 8.351995 8.608873 8.279804 8.828862 39 H 9.028636 7.176880 6.924783 7.061653 7.208053 40 H 7.097588 4.991442 4.580159 4.591762 4.798192 41 H 4.371878 3.858226 2.731327 3.842590 3.762274 42 H 5.323809 6.137408 5.430947 6.169523 6.106673 43 H 4.455610 5.054906 4.690604 5.111570 5.450148 44 H 2.658802 1.092074 2.190525 2.685756 4.147284 45 H 3.295293 1.092633 2.170783 2.845473 4.222135 46 H 6.169624 4.191932 2.779111 2.164795 1.092476 47 H 6.761277 4.700667 3.506779 2.170411 1.092328 48 H 5.798668 4.238774 2.807635 2.169690 1.093042 16 17 18 19 20 16 C 0.000000 17 C 2.430029 0.000000 18 C 2.226860 1.375343 0.000000 19 C 7.734829 6.606491 5.693760 0.000000 20 C 3.590467 2.532592 1.463739 4.230070 0.000000 21 C 4.723042 3.010629 2.498988 3.714502 1.404142 22 C 5.977648 4.391799 3.769386 2.450860 2.425895 23 C 6.326828 5.207523 4.269736 1.424027 2.806043 24 C 5.537468 4.951586 3.761036 2.451201 2.425988 25 C 4.153664 3.775875 2.485101 3.716072 1.403459 26 C 3.852297 6.212153 5.755281 10.341616 6.780654 27 C 4.873059 7.235891 6.585941 10.636156 7.430209 28 C 6.123641 8.520068 7.935887 11.986167 8.811387 29 C 6.565199 8.951232 8.559370 13.002428 9.581327 30 C 5.851830 8.152974 7.944929 12.771746 9.094680 31 C 4.507977 6.788221 6.584164 11.506412 7.753095 32 H 7.058539 8.510886 7.743725 10.174767 8.063470 33 H 5.517936 7.245206 7.082377 11.544724 8.084459 34 H 2.497071 4.258853 3.251426 7.161881 3.859879 35 H 2.115433 4.248507 4.326826 9.800821 5.695650 36 H 3.488975 1.080451 2.218690 6.601567 2.937754 37 H 4.833299 2.705000 2.725847 4.580372 2.163374 38 H 6.867681 5.049108 4.643764 2.672802 3.409459 39 H 6.178532 5.896195 4.631564 2.673861 3.409504 40 H 3.770510 4.055490 2.686566 4.591191 2.151905 41 H 4.904412 7.165709 6.335712 9.909171 6.998062 42 H 7.629421 10.017371 9.637605 14.031878 10.655849 43 H 6.492391 8.694342 8.631205 13.642301 9.852345 44 H 3.087098 4.704187 4.657357 9.627877 5.810434 45 H 2.636245 3.935088 3.485715 7.939736 4.364686 46 H 2.767058 4.827373 4.182567 8.538794 5.061969 47 H 2.709016 4.544621 4.408895 9.405866 5.572411 48 H 3.437325 5.731346 5.399074 10.211442 6.507665 21 22 23 24 25 21 C 0.000000 22 C 1.383463 0.000000 23 C 2.413097 1.404410 0.000000 24 C 2.788297 2.427170 1.403065 0.000000 25 C 2.414484 2.788925 2.413527 1.384924 0.000000 26 C 8.075234 9.125150 9.078461 7.951648 6.727780 27 C 8.784983 9.708415 9.466883 8.226371 7.122088 28 C 10.165985 11.094555 10.836546 9.578778 8.494833 29 C 10.894372 11.920585 11.791713 10.593407 9.431211 30 C 10.339162 11.459614 11.491021 10.389563 9.144623 31 C 8.975728 10.115366 10.200895 9.147665 7.874375 32 H 9.042292 9.617465 9.303555 8.351872 7.690958 33 H 9.094166 10.150363 10.315633 9.440339 8.298355 34 H 5.220116 6.103620 5.919328 4.762351 3.570201 35 H 6.809143 8.078014 8.404802 7.536768 6.159585 36 H 2.898274 4.226644 5.274795 5.301904 4.310770 37 H 1.085540 2.131614 3.391347 3.873734 3.403526 38 H 2.146485 1.084719 2.158890 3.409312 3.873625 39 H 3.873113 3.409600 2.157713 1.084828 2.147663 40 H 3.396513 3.873451 3.397274 2.142668 1.084550 41 H 8.374174 9.184838 8.809901 7.513598 6.508249 42 H 11.974210 12.992123 12.838409 11.621449 10.478721 43 H 11.045508 12.216802 12.334124 11.283001 10.007744 44 H 6.799859 7.975056 8.297978 7.512498 6.253361 45 H 5.388216 6.442669 6.650661 5.853776 4.671941 46 H 6.405285 7.388778 7.279358 6.133399 4.911679 47 H 6.747443 7.898849 8.070950 7.123433 5.823927 48 H 7.807760 8.906111 8.911997 7.802635 6.526803 26 27 28 29 30 26 C 0.000000 27 C 1.395662 0.000000 28 C 2.408110 1.386695 0.000000 29 C 2.828203 2.432005 1.386684 0.000000 30 C 2.446203 2.789607 2.382796 1.390855 0.000000 31 C 1.395084 2.379517 2.720138 2.393751 1.385039 32 H 5.134527 5.031426 5.596625 6.213357 6.289418 33 H 3.334510 4.165251 4.565351 4.304828 3.490573 34 H 3.189923 3.604857 4.990943 5.874550 5.631826 35 H 2.729028 3.991233 4.939913 5.001871 4.065123 36 H 7.256433 8.306426 9.583379 9.977850 9.129960 37 H 8.385066 9.231099 10.593501 11.206324 10.528976 38 H 10.113343 10.742508 12.129173 12.923126 12.414506 39 H 8.170374 8.263007 9.568681 10.678678 10.614862 40 H 5.886520 6.162605 7.519056 8.511193 8.320107 41 H 2.148887 1.082540 2.148084 3.406779 3.872020 42 H 3.911718 3.407471 2.148418 1.083738 2.164265 43 H 3.412935 3.873034 3.380687 2.164412 1.083997 44 H 2.882483 4.163742 5.136178 5.200534 4.240267 45 H 3.452426 4.429061 5.663145 6.124383 5.460151 46 H 3.367568 3.680201 4.790799 5.531025 5.330942 47 H 4.012793 4.696650 5.623362 5.983289 5.466162 48 H 2.673498 3.132147 3.900380 4.279688 3.954313 31 32 33 34 35 31 C 0.000000 32 H 5.775550 0.000000 33 H 2.918497 4.161348 0.000000 34 H 4.429143 5.322731 5.224694 0.000000 35 H 2.807562 7.023674 4.434987 3.507879 0.000000 36 H 7.769214 9.362558 8.085402 5.299427 5.189070 37 H 9.148491 9.518540 9.189992 5.771252 6.829694 38 H 11.056387 10.470120 10.978979 7.141299 8.951920 39 H 9.444663 8.328025 9.793668 5.016062 8.071494 40 H 7.104925 7.101499 7.730060 2.721075 5.608267 41 H 3.368811 4.893731 4.855949 3.167497 4.476384 42 H 3.388089 6.887808 5.069758 6.928297 6.006546 43 H 2.136604 7.009262 3.763632 6.552757 4.547801 44 H 2.961223 5.170634 2.562233 3.552892 2.465054 45 H 4.145722 4.701942 3.729905 2.412996 3.244252 46 H 4.338551 7.414347 6.378910 2.597467 3.061091 47 H 4.487433 8.574358 6.704210 3.875800 2.513100 48 H 3.169837 7.588498 5.746174 3.688538 2.477322 36 37 38 39 40 36 H 0.000000 37 H 2.232560 0.000000 38 H 4.673233 2.456271 0.000000 39 H 6.324843 4.958527 4.304465 0.000000 40 H 4.796085 4.300286 4.958160 2.473204 0.000000 41 H 8.242011 8.931728 10.242334 7.444899 5.496966 42 H 11.039177 12.288900 13.999087 11.668858 9.540649 43 H 9.616971 11.149775 13.137784 11.563056 9.230344 44 H 5.563069 6.821481 8.795607 8.042679 5.808678 45 H 4.831110 5.588382 7.306054 6.368910 4.284465 46 H 5.851455 6.835503 8.407568 6.369179 4.053390 47 H 5.452791 6.920814 8.816722 7.553291 5.193262 48 H 6.739222 8.086534 9.892284 8.071218 5.697118 41 42 43 44 45 41 H 0.000000 42 H 4.290830 0.000000 43 H 4.955526 2.523338 0.000000 44 H 4.625944 6.209264 4.701091 0.000000 45 H 4.470305 7.181661 6.132508 1.771730 0.000000 46 H 3.476567 6.492517 6.183360 4.678113 4.362450 47 H 4.835503 6.900022 6.074531 4.792764 4.918679 48 H 3.440946 5.180106 4.690099 4.427701 4.787108 46 47 48 46 H 0.000000 47 H 1.773307 0.000000 48 H 1.771678 1.770600 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): 0.2419950 0.0696856 0.0645652 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 3124.6379159812 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-12668.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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 245. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 3589 3341. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 591. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3118 1590. Error on total polarization charges = 0.00862 SCF Done: E(RM06L) = -1795.28593495 A.U. after 2 cycles NFock= 2 Conv=0.99D-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 0.000000708 -0.000000560 0.000001639 2 9 -0.000001497 0.000000174 0.000001382 3 9 -0.000002707 0.000000938 -0.000000766 4 8 -0.000000364 0.000000249 -0.000000491 5 7 -0.000000847 0.000000114 0.000000044 6 7 0.000000157 0.000000074 -0.000000444 7 7 -0.000001156 0.000000019 0.000000059 8 7 0.000001000 -0.000000352 0.000000168 9 7 0.000003387 -0.000000528 -0.000002146 10 6 -0.000000802 0.000000602 -0.000001073 11 6 -0.000000566 0.000000639 -0.000000178 12 6 -0.000000325 -0.000000119 0.000000368 13 6 -0.000000638 0.000000050 0.000000217 14 6 -0.000000335 -0.000000015 0.000000552 15 6 -0.000000772 0.000000099 0.000000553 16 6 -0.000000062 -0.000000104 0.000000714 17 6 0.000001256 -0.000000501 0.000000800 18 6 0.000000786 -0.000000305 0.000000523 19 6 0.000003130 -0.000000464 -0.000001631 20 6 0.000001670 -0.000000414 -0.000000144 21 6 0.000002350 -0.000000697 0.000000192 22 6 0.000002980 -0.000000749 -0.000000607 23 6 0.000002541 -0.000000493 -0.000001131 24 6 0.000002018 -0.000000373 -0.000001041 25 6 0.000001749 -0.000000344 -0.000000868 26 6 -0.000001281 0.000000288 0.000000309 27 6 -0.000001518 0.000000526 -0.000000507 28 6 -0.000002327 0.000000733 -0.000000325 29 6 -0.000002560 0.000000616 0.000000297 30 6 -0.000002249 0.000000509 0.000000620 31 6 -0.000001697 0.000000357 0.000000666 32 1 -0.000000677 0.000000369 -0.000001195 33 1 -0.000001220 0.000000140 0.000000687 34 1 -0.000000037 0.000000034 -0.000000296 35 1 -0.000000698 -0.000000021 0.000001178 36 1 0.000001828 -0.000000741 0.000001158 37 1 0.000002482 -0.000000778 0.000000418 38 1 0.000003290 -0.000000822 -0.000000472 39 1 0.000001829 -0.000000136 -0.000001783 40 1 0.000001038 -0.000000084 -0.000000961 41 1 -0.000001442 0.000000557 -0.000000726 42 1 -0.000003148 0.000000831 0.000000254 43 1 -0.000002558 0.000000467 0.000001226 44 1 -0.000000429 -0.000000036 0.000000851 45 1 0.000000245 -0.000000152 0.000000353 46 1 -0.000000589 0.000000149 0.000000087 47 1 -0.000000667 -0.000000009 0.000000908 48 1 -0.000001276 0.000000261 0.000000558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003387 RMS 0.000001137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000370 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 10 11 12 13 14 15 16 17 18 20 19 21 22 23 24 25 26 27 28 29 30 31 32 33 41 DE= -4.18D-11 DEPred=-1.24D-12 R= 3.37D+01 Trust test= 3.37D+01 RLast= 1.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 0 0 0 0 0 1 1 1 -1 0 ITU= -1 -1 1 1 1 -1 1 1 -1 1 1 1 1 1 1 0 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00186 0.00253 0.00315 0.00362 0.00636 Eigenvalues --- 0.00784 0.01015 0.01139 0.01352 0.01630 Eigenvalues --- 0.01647 0.01821 0.01917 0.02015 0.02048 Eigenvalues --- 0.02051 0.02122 0.02131 0.02155 0.02174 Eigenvalues --- 0.02185 0.02198 0.02210 0.02214 0.02231 Eigenvalues --- 0.02235 0.02247 0.02261 0.02265 0.02367 Eigenvalues --- 0.02449 0.02505 0.03529 0.04042 0.04355 Eigenvalues --- 0.04657 0.04996 0.05196 0.05483 0.05562 Eigenvalues --- 0.05633 0.05993 0.06092 0.06799 0.07276 Eigenvalues --- 0.07709 0.07973 0.08812 0.09778 0.12489 Eigenvalues --- 0.15298 0.15658 0.15763 0.15973 0.15996 Eigenvalues --- 0.15999 0.16002 0.16004 0.16007 0.16016 Eigenvalues --- 0.16023 0.16075 0.16145 0.16423 0.16734 Eigenvalues --- 0.19032 0.19704 0.20262 0.22031 0.22401 Eigenvalues --- 0.22884 0.23086 0.23509 0.23781 0.24017 Eigenvalues --- 0.24076 0.24603 0.24726 0.24980 0.25021 Eigenvalues --- 0.25077 0.25353 0.25652 0.26008 0.26414 Eigenvalues --- 0.29481 0.29649 0.30312 0.30535 0.32339 Eigenvalues --- 0.33260 0.33786 0.34401 0.34495 0.34546 Eigenvalues --- 0.34614 0.34787 0.35195 0.35290 0.35394 Eigenvalues --- 0.35445 0.35473 0.35506 0.35543 0.35643 Eigenvalues --- 0.35865 0.35960 0.36378 0.36681 0.37951 Eigenvalues --- 0.38803 0.39943 0.41503 0.41971 0.42287 Eigenvalues --- 0.43413 0.44125 0.45181 0.45608 0.46166 Eigenvalues --- 0.46506 0.46706 0.46945 0.47231 0.47658 Eigenvalues --- 0.48026 0.49114 0.49242 0.51385 0.51921 Eigenvalues --- 0.53226 0.53447 0.53870 0.55334 0.59098 Eigenvalues --- 0.64052 0.66734 1.22336 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-2.86995837D-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= 1.86093061D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000191 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 3.29386 0.00000 0.00000 0.00000 0.00000 3.29386 R2 3.23651 -0.00000 0.00000 -0.00000 -0.00000 3.23651 R3 2.57216 0.00000 0.00000 0.00000 0.00000 2.57216 R4 2.54597 -0.00000 0.00000 -0.00000 -0.00000 2.54597 R5 2.66381 0.00000 0.00000 0.00000 0.00000 2.66381 R6 1.84002 0.00000 0.00000 0.00000 0.00000 1.84002 R7 2.56749 0.00000 0.00000 0.00000 0.00000 2.56749 R8 2.55077 0.00000 0.00000 0.00000 0.00000 2.55077 R9 2.73147 0.00000 0.00000 0.00000 0.00000 2.73147 R10 2.50707 0.00000 0.00000 0.00000 0.00000 2.50707 R11 2.56883 -0.00000 0.00000 -0.00000 -0.00000 2.56883 R12 2.49931 -0.00000 0.00000 -0.00000 -0.00000 2.49931 R13 2.46989 0.00000 0.00000 0.00000 0.00000 2.46989 R14 2.60580 0.00000 0.00000 0.00000 0.00000 2.60580 R15 2.20930 -0.00000 0.00000 -0.00000 -0.00000 2.20930 R16 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 R17 2.04447 0.00000 0.00000 0.00000 0.00000 2.04447 R18 2.93196 -0.00000 0.00000 -0.00000 -0.00000 2.93196 R19 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 R20 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 R21 2.95539 -0.00000 0.00000 -0.00000 -0.00000 2.95539 R22 2.87127 0.00000 0.00000 0.00000 0.00000 2.87127 R23 2.88751 -0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83495 0.00000 0.00000 0.00000 0.00000 2.83495 R25 2.06851 0.00000 0.00000 0.00000 0.00000 2.06851 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06420 0.00000 0.00000 0.00000 0.00000 2.06420 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59902 -0.00000 0.00000 -0.00000 -0.00000 2.59902 R30 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R31 2.76607 0.00000 0.00000 0.00000 0.00000 2.76607 R32 2.69102 -0.00000 0.00000 -0.00000 -0.00000 2.69102 R33 2.65344 0.00000 0.00000 0.00000 0.00000 2.65344 R34 2.65215 0.00000 0.00000 0.00000 0.00000 2.65215 R35 2.61437 -0.00000 0.00000 -0.00000 -0.00000 2.61437 R36 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65395 -0.00000 0.00000 -0.00000 -0.00000 2.65395 R38 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R39 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R40 2.61713 0.00000 0.00000 0.00000 0.00000 2.61713 R41 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R42 2.04950 0.00000 0.00000 0.00000 0.00000 2.04950 R43 2.63742 0.00000 0.00000 0.00000 0.00000 2.63742 R44 2.63633 0.00000 0.00000 0.00000 0.00000 2.63633 R45 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R46 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 R47 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R48 2.62833 -0.00000 0.00000 -0.00000 -0.00000 2.62833 R49 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R50 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R51 2.04846 0.00000 0.00000 0.00000 0.00000 2.04846 A1 1.55967 0.00000 0.00000 0.00000 0.00000 1.55967 A2 1.85594 -0.00000 0.00000 -0.00000 -0.00000 1.85594 A3 1.91534 -0.00000 0.00000 -0.00000 -0.00000 1.91534 A4 2.12199 0.00000 0.00000 -0.00000 -0.00000 2.12199 A5 2.23956 0.00000 0.00000 0.00000 0.00000 2.23956 A6 1.77448 -0.00000 0.00000 -0.00000 -0.00000 1.77448 A7 1.77881 0.00000 0.00000 0.00000 0.00000 1.77881 A8 1.95444 -0.00000 0.00000 -0.00000 -0.00000 1.95444 A9 2.02353 0.00000 0.00000 0.00000 0.00000 2.02353 A10 2.11334 -0.00000 0.00000 -0.00000 -0.00000 2.11334 A11 2.14627 0.00000 0.00000 0.00000 0.00000 2.14627 A12 1.93253 -0.00000 0.00000 -0.00000 -0.00000 1.93253 A13 2.13564 -0.00000 0.00000 -0.00000 -0.00000 2.13564 A14 2.21488 0.00000 0.00000 0.00000 0.00000 2.21488 A15 1.96974 -0.00000 0.00000 -0.00000 -0.00000 1.96974 A16 1.87701 0.00000 0.00000 -0.00000 -0.00000 1.87701 A17 1.88640 0.00000 0.00000 -0.00000 -0.00000 1.88640 A18 1.93230 0.00000 0.00000 -0.00000 -0.00000 1.93230 A19 1.90471 0.00000 0.00000 0.00000 0.00000 1.90471 A20 1.89161 0.00000 0.00000 0.00000 0.00000 1.89161 A21 1.91729 -0.00000 0.00000 -0.00000 -0.00000 1.91729 A22 1.92624 0.00000 0.00000 0.00000 0.00000 1.92624 A23 1.86435 0.00000 0.00000 0.00000 0.00000 1.86435 A24 1.90236 -0.00000 0.00000 -0.00000 -0.00000 1.90236 A25 1.92717 -0.00000 0.00000 -0.00000 -0.00000 1.92717 A26 1.92637 0.00000 0.00000 0.00000 0.00000 1.92637 A27 1.94011 0.00000 0.00000 0.00000 0.00000 1.94011 A28 1.92550 -0.00000 0.00000 -0.00000 -0.00000 1.92550 A29 1.87954 0.00000 0.00000 0.00000 0.00000 1.87954 A30 1.92371 0.00000 0.00000 0.00000 0.00000 1.92371 A31 1.90499 -0.00000 0.00000 0.00000 0.00000 1.90499 A32 1.88862 -0.00000 0.00000 -0.00000 -0.00000 1.88862 A33 1.92502 -0.00000 0.00000 -0.00000 -0.00000 1.92502 A34 1.93296 -0.00000 0.00000 -0.00000 -0.00000 1.93296 A35 1.93121 -0.00000 0.00000 -0.00000 -0.00000 1.93121 A36 1.89396 0.00000 0.00000 0.00000 0.00000 1.89396 A37 1.89050 0.00000 0.00000 0.00000 0.00000 1.89050 A38 1.88901 0.00000 0.00000 0.00000 0.00000 1.88901 A39 1.98713 -0.00000 0.00000 -0.00000 -0.00000 1.98713 A40 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A41 2.15611 -0.00000 0.00000 -0.00000 -0.00000 2.15611 A42 1.93218 0.00000 0.00000 0.00000 0.00000 1.93218 A43 2.10229 -0.00000 0.00000 -0.00000 -0.00000 2.10229 A44 2.24858 -0.00000 0.00000 -0.00000 -0.00000 2.24858 A45 1.99132 0.00000 0.00000 0.00000 0.00000 1.99132 A46 2.08862 -0.00000 0.00000 -0.00000 -0.00000 2.08862 A47 2.20321 0.00000 0.00000 0.00000 0.00000 2.20321 A48 2.11574 0.00000 0.00000 0.00000 0.00000 2.11574 A49 2.09698 -0.00000 0.00000 -0.00000 -0.00000 2.09698 A50 2.07047 -0.00000 0.00000 -0.00000 -0.00000 2.07047 A51 2.11136 -0.00000 0.00000 -0.00000 -0.00000 2.11136 A52 2.09664 -0.00000 0.00000 -0.00000 -0.00000 2.09664 A53 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A54 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A55 2.10062 -0.00000 0.00000 -0.00000 -0.00000 2.10062 A56 2.09002 -0.00000 0.00000 0.00000 0.00000 2.09002 A57 2.09629 -0.00000 0.00000 0.00000 0.00000 2.09629 A58 2.09843 -0.00000 0.00000 -0.00000 -0.00000 2.09843 A59 2.08846 0.00000 0.00000 0.00000 0.00000 2.08846 A60 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A61 2.08992 0.00000 0.00000 0.00000 0.00000 2.08992 A62 2.10024 -0.00000 0.00000 -0.00000 -0.00000 2.10024 A63 2.11052 -0.00000 0.00000 -0.00000 -0.00000 2.11052 A64 2.08028 -0.00000 0.00000 -0.00000 -0.00000 2.08028 A65 2.09238 0.00000 0.00000 0.00000 0.00000 2.09238 A66 2.10543 -0.00000 0.00000 -0.00000 -0.00000 2.10543 A67 2.13543 0.00000 0.00000 0.00000 0.00000 2.13543 A68 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 A69 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09226 A70 2.08947 -0.00000 0.00000 -0.00000 -0.00000 2.08947 A71 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A72 2.06966 -0.00000 0.00000 -0.00000 -0.00000 2.06966 A73 2.07473 -0.00000 0.00000 -0.00000 -0.00000 2.07473 A74 2.13879 0.00000 0.00000 0.00000 0.00000 2.13879 A75 2.06226 0.00000 0.00000 0.00000 0.00000 2.06226 A76 2.10037 -0.00000 0.00000 0.00000 0.00000 2.10037 A77 2.12055 -0.00000 0.00000 -0.00000 -0.00000 2.12055 A78 2.07972 -0.00000 0.00000 -0.00000 -0.00000 2.07972 A79 2.12043 0.00000 0.00000 0.00000 0.00000 2.12043 A80 2.08302 -0.00000 0.00000 -0.00000 -0.00000 2.08302 A81 2.07735 0.00000 0.00000 0.00000 0.00000 2.07735 A82 2.05428 0.00000 0.00000 -0.00000 -0.00000 2.05428 A83 2.15125 -0.00000 0.00000 -0.00000 -0.00000 2.15125 A84 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 A85 3.14217 0.00000 0.00000 0.00000 0.00000 3.14217 D1 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D2 3.13717 0.00000 0.00000 0.00000 0.00000 3.13717 D3 0.00456 0.00000 0.00000 0.00000 0.00000 0.00456 D4 -3.12094 -0.00000 0.00000 -0.00000 -0.00000 -3.12094 D5 1.21981 -0.00000 0.00000 0.00000 0.00000 1.21981 D6 -0.87828 0.00000 0.00000 0.00000 0.00000 -0.87828 D7 -2.97286 -0.00000 0.00000 -0.00000 -0.00000 -2.97286 D8 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D9 3.04110 0.00000 0.00000 0.00000 0.00000 3.04110 D10 -0.01284 -0.00000 0.00000 -0.00000 -0.00000 -0.01284 D11 -3.13735 0.00000 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0.00000 -0.00000 -0.00000 -0.00453 D121 3.11406 -0.00000 0.00000 -0.00000 -0.00000 3.11406 D122 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D123 -0.02194 -0.00000 0.00000 -0.00000 -0.00000 -0.02194 D124 -3.13704 0.00000 0.00000 0.00000 0.00000 -3.13704 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.829214D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890239 8.112711 6.732099 2 9 0 -1.804530 10.942042 2.998713 3 9 0 2.390404 9.355623 -0.058855 4 8 0 1.185074 8.323517 4.462963 5 7 0 1.088222 11.287337 4.955008 6 7 0 2.376787 11.056255 5.318545 7 7 0 2.210883 12.976338 4.105503 8 7 0 -0.462409 7.304605 6.528021 9 7 0 3.546623 3.960610 12.096763 10 6 0 2.997473 12.100479 4.785224 11 6 0 1.015771 12.423745 4.230222 12 6 0 0.042951 10.324498 5.218876 13 6 0 0.055990 9.133192 4.224963 14 6 0 -1.257027 8.303433 4.407585 15 6 0 -1.268483 7.080386 3.491713 16 6 0 -1.411601 7.880969 5.838739 17 6 0 -2.156552 7.385187 8.098007 18 6 0 -0.861052 7.018909 7.816783 19 6 0 2.795866 4.482854 11.368443 20 6 0 0.074316 6.371317 8.737784 21 6 0 -0.235922 6.212516 10.097986 22 6 0 0.649514 5.594283 10.962717 23 6 0 1.880380 5.118545 10.482082 24 6 0 2.203297 5.274767 9.125649 25 6 0 1.308101 5.893851 8.269276 26 6 0 0.169223 9.636429 2.795788 27 6 0 1.243668 9.255300 1.990692 28 6 0 1.343009 9.741238 0.695733 29 6 0 0.407473 10.607259 0.150140 30 6 0 -0.664840 11.000040 0.944083 31 6 0 -0.761374 10.512778 2.236983 32 1 0 4.063972 12.235770 4.902381 33 1 0 0.080933 12.802378 3.838817 34 1 0 1.030315 7.881849 5.316816 35 1 0 -2.099528 8.952961 4.149761 36 1 0 -2.713765 7.254752 9.014455 37 1 0 -1.177015 6.586032 10.489427 38 1 0 0.400629 5.479000 12.012184 39 1 0 3.153653 4.907698 8.752907 40 1 0 1.555884 6.009165 7.219726 41 1 0 1.997109 8.584512 2.383455 42 1 0 0.520859 10.966079 -0.866168 43 1 0 -1.422434 11.682088 0.575421 44 1 0 -0.911161 10.853971 5.174668 45 1 0 0.179758 9.945148 6.234368 46 1 0 -0.405377 6.443568 3.699112 47 1 0 -2.177073 6.492937 3.641881 48 1 0 -1.227115 7.384087 2.442525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.808540 0.000000 3 F 8.691783 5.427976 0.000000 4 O 4.669218 4.235379 4.792171 0.000000 5 N 5.391147 3.509178 5.528654 3.005947 0.000000 6 N 6.197108 4.783103 5.639926 3.101621 1.358660 7 N 7.521657 4.635395 5.521203 4.777950 2.198806 8 N 2.566913 5.242925 7.465398 2.831404 4.554227 9 N 9.351617 12.655029 13.349235 9.104217 10.522801 10 C 7.372772 5.252888 5.600703 4.201676 2.082130 11 C 6.332560 3.415575 5.449695 4.110317 1.349810 12 C 3.973091 2.953586 5.856936 2.424825 1.445434 13 C 4.000922 2.870046 4.883653 1.409627 2.497761 14 C 2.847301 3.040878 5.861736 2.442811 3.834520 15 C 3.767743 3.929731 5.583072 2.916958 5.039220 16 C 1.743034 4.194081 7.170179 2.971756 4.316647 17 C 1.712685 6.227193 9.544204 5.025980 5.969404 18 C 2.547654 6.284498 8.835037 4.139655 5.496262 19 C 8.185556 11.529837 12.429458 8.064180 9.505219 20 C 3.980429 7.573541 9.573464 4.828971 6.285273 21 C 4.688852 8.673444 10.951627 6.182963 7.345569 22 C 6.063865 9.901830 11.775120 7.069820 8.288299 23 C 6.766550 10.173126 11.372085 6.854567 8.320460 24 C 6.302945 9.258511 10.052041 5.663241 7.401935 25 C 4.991223 7.934201 9.083668 4.517348 6.334226 26 C 5.213115 2.375186 3.627877 2.352693 2.869196 27 C 6.393407 3.626668 2.350683 2.642684 3.597292 28 C 7.550511 4.080766 1.347271 4.028262 4.538365 29 C 7.773022 3.622072 2.354206 4.941719 4.900273 30 C 6.840337 2.350269 3.611718 4.792544 4.386717 31 C 5.522541 1.361131 4.067381 3.679199 3.377662 32 H 8.289062 6.303730 5.975780 4.877178 3.123681 33 H 6.260346 2.778776 5.692594 4.654985 2.134447 34 H 4.174574 4.772288 5.737569 0.973698 3.425143 35 H 2.828377 2.316977 6.167177 3.359003 4.032305 36 H 2.444664 7.114209 10.620318 6.087633 6.869931 37 H 4.402658 8.687888 11.474466 6.701984 7.606797 38 H 6.756148 10.768018 12.833449 8.105392 9.165877 39 H 7.133330 9.700909 9.900189 5.826383 7.706480 40 H 4.942742 7.310445 8.054375 3.618490 5.762530 41 H 6.558923 4.515413 2.591172 2.247637 3.839821 42 H 8.804031 4.510578 2.596251 5.985311 5.857575 43 H 7.266333 2.562423 4.511372 5.761257 5.063596 44 H 3.722479 2.353857 6.366722 3.362131 2.057569 45 H 3.609771 3.924368 6.696204 2.603502 2.064834 46 H 4.261407 4.762821 5.515322 2.578219 5.222089 47 H 3.561140 4.510764 6.538522 3.915256 5.947497 48 H 4.658038 3.647163 4.819783 3.283802 5.187361 6 7 8 9 10 6 N 0.000000 7 N 2.277216 0.000000 8 N 4.857854 6.721878 0.000000 9 N 9.882355 12.121377 7.633185 0.000000 10 C 1.326683 1.359366 6.165106 10.955256 0.000000 11 C 2.215139 1.322576 5.802629 11.828455 2.083188 12 C 2.447895 3.601636 3.330016 10.004005 3.474387 13 C 3.206273 4.407676 2.986059 10.045166 4.215567 14 C 4.648922 5.826979 2.474940 10.052792 5.714975 15 C 5.694984 6.873498 3.149476 10.342395 6.713635 16 C 4.970405 6.487625 1.307008 8.894720 6.193068 17 C 6.461680 8.140980 2.311162 7.761700 7.731267 18 C 5.746734 7.661680 1.378928 6.862873 7.064058 19 C 8.943516 11.190700 6.481382 1.169113 10.070135 20 C 6.240289 8.345612 2.458078 5.399181 7.549230 21 C 7.289109 9.361944 3.740133 4.834649 8.564367 22 C 8.041970 10.195783 4.881404 3.513998 9.273884 23 C 7.884474 10.124964 5.089411 2.593140 9.080170 24 C 6.924575 9.193265 4.239563 3.515544 8.127751 25 C 6.041466 8.265207 2.856028 4.837154 7.315383 26 C 3.640542 4.127798 4.445889 11.407448 4.245986 27 C 3.949937 4.387944 5.225254 11.639159 4.356637 28 C 4.916132 4.779708 6.573607 12.971317 5.002720 29 C 5.549072 4.950729 7.234749 14.026903 5.515597 30 C 5.328280 4.708515 6.699074 13.844575 5.420135 31 C 4.431640 4.288916 5.366076 12.597817 4.810744 32 H 2.100249 2.148813 6.888195 10.977479 1.081411 33 H 3.241834 2.153617 6.144311 12.584973 3.145561 34 H 3.448164 5.367945 2.007101 8.226518 4.684990 35 H 5.082055 5.896538 3.324659 10.952507 6.024126 36 H 7.350162 9.004805 3.354614 7.716505 8.601494 37 H 7.703922 9.647194 4.088978 5.638184 8.965121 38 H 8.933968 11.045483 5.844117 3.494272 10.139849 39 H 7.085415 9.358960 4.875569 3.497538 8.216021 40 H 5.455409 7.659563 2.496022 5.652000 6.716329 41 H 3.855959 4.722212 4.986464 10.868754 4.373928 42 H 6.457807 5.622707 8.309467 15.042254 6.273652 43 H 6.109253 5.228532 7.451004 14.732755 6.118257 44 H 3.297305 3.923609 3.825042 10.738048 4.121027 45 H 2.626827 4.224410 2.733328 9.028740 3.832099 46 H 5.624933 7.048904 2.957595 9.607493 6.690267 47 H 6.661284 7.842422 3.453793 10.519430 7.715418 48 H 5.894439 6.771897 4.157208 11.301021 6.751277 11 12 13 14 15 11 C 0.000000 12 C 2.516079 0.000000 13 C 3.427674 1.551529 0.000000 14 C 4.708932 2.536304 1.563925 0.000000 15 C 5.857875 3.902206 2.550666 1.528005 0.000000 16 C 5.395950 2.910461 2.515186 1.500191 2.483939 17 C 7.100033 4.665486 4.790755 3.907881 4.701012 18 C 6.752639 4.300379 4.267590 3.664618 4.344653 19 C 10.825003 8.917428 8.953316 8.914948 9.236286 20 C 7.605021 5.292574 5.290920 4.925055 5.461424 21 C 8.635783 6.386852 6.565665 6.147784 6.742568 22 C 9.596989 7.465559 7.633707 7.344668 7.855134 23 C 9.653976 7.627544 7.654889 7.542304 7.913875 24 C 8.745474 6.740160 6.596597 6.588383 6.859647 25 C 7.683680 5.525955 5.330814 5.224808 5.556236 26 C 3.247056 2.522050 1.519411 2.531591 3.014078 27 C 3.886705 3.606394 2.533271 3.605676 3.646125 28 C 4.449218 4.742274 3.805470 4.754505 4.660207 29 C 4.507407 5.089687 4.347482 5.118985 5.139433 30 C 3.956020 4.385337 3.843032 4.429246 4.713650 31 C 3.283754 3.094199 2.554096 3.136621 3.689556 32 H 3.127086 4.463378 5.113591 6.634842 7.550037 33 H 1.081888 2.836529 3.689534 4.728017 5.889194 34 H 4.670088 2.636478 1.925438 2.497272 3.042667 35 H 4.664537 2.759408 2.164346 1.094608 2.151790 36 H 7.969743 5.606179 5.842885 4.944195 5.711385 37 H 8.835432 6.575953 6.873997 6.320180 7.015751 38 H 10.448293 8.351995 8.608874 8.279805 8.828862 39 H 9.028631 7.176877 6.924781 7.061652 7.208053 40 H 7.097584 4.991439 4.580156 4.591761 4.798192 41 H 4.371874 3.858225 2.731327 3.842591 3.762276 42 H 5.323806 6.137408 5.430947 6.169524 6.106675 43 H 4.455611 5.054906 4.690604 5.111570 5.450149 44 H 2.658803 1.092074 2.190525 2.685756 4.147284 45 H 3.295294 1.092633 2.170783 2.845473 4.222135 46 H 6.169624 4.191932 2.779111 2.164795 1.092476 47 H 6.761278 4.700667 3.506779 2.170411 1.092328 48 H 5.798668 4.238774 2.807635 2.169690 1.093042 16 17 18 19 20 16 C 0.000000 17 C 2.430029 0.000000 18 C 2.226860 1.375343 0.000000 19 C 7.734829 6.606492 5.693761 0.000000 20 C 3.590467 2.532592 1.463739 4.230070 0.000000 21 C 4.723043 3.010630 2.498989 3.714502 1.404142 22 C 5.977648 4.391801 3.769387 2.450859 2.425895 23 C 6.326828 5.207524 4.269737 1.424027 2.806043 24 C 5.537468 4.951587 3.761037 2.451201 2.425988 25 C 4.153664 3.775876 2.485102 3.716072 1.403459 26 C 3.852297 6.212153 5.755281 10.341615 6.780654 27 C 4.873060 7.235892 6.585942 10.636154 7.430208 28 C 6.123642 8.520069 7.935887 11.986164 8.811386 29 C 6.565200 8.951233 8.559370 13.002426 9.581327 30 C 5.851831 8.152975 7.944930 12.771745 9.094680 31 C 4.507978 6.788221 6.584164 11.506411 7.753095 32 H 7.058538 8.510882 7.743722 10.174760 8.063466 33 H 5.517936 7.245206 7.082377 11.544722 8.084459 34 H 2.497070 4.258852 3.251425 7.161879 3.859878 35 H 2.115433 4.248507 4.326826 9.800821 5.695650 36 H 3.488975 1.080451 2.218690 6.601568 2.937754 37 H 4.833300 2.705002 2.725848 4.580372 2.163374 38 H 6.867681 5.049109 4.643765 2.672802 3.409458 39 H 6.178531 5.896196 4.631565 2.673861 3.409504 40 H 3.770509 4.055490 2.686566 4.591191 2.151905 41 H 4.904413 7.165709 6.335712 9.909169 6.998061 42 H 7.629422 10.017372 9.637606 14.031876 10.655849 43 H 6.492392 8.694343 8.631206 13.642300 9.852346 44 H 3.087098 4.704187 4.657358 9.627878 5.810435 45 H 2.636244 3.935086 3.485713 7.939736 4.364686 46 H 2.767058 4.827374 4.182567 8.538793 5.061970 47 H 2.709016 4.544622 4.408896 9.405866 5.572412 48 H 3.437325 5.731347 5.399075 10.211442 6.507666 21 22 23 24 25 21 C 0.000000 22 C 1.383463 0.000000 23 C 2.413097 1.404410 0.000000 24 C 2.788297 2.427169 1.403064 0.000000 25 C 2.414484 2.788925 2.413527 1.384925 0.000000 26 C 8.075234 9.125150 9.078460 7.951647 6.727778 27 C 8.784984 9.708415 9.466882 8.226369 7.122086 28 C 10.165985 11.094555 10.836544 9.578776 8.494831 29 C 10.894373 11.920585 11.791712 10.593405 9.431210 30 C 10.339163 11.459615 11.491020 10.389562 9.144622 31 C 8.975729 10.115366 10.200895 9.147664 7.874374 32 H 9.042289 9.617461 9.303549 8.351866 7.690952 33 H 9.094167 10.150364 10.315632 9.440337 8.298353 34 H 5.220116 6.103619 5.919326 4.762349 3.570199 35 H 6.809144 8.078015 8.404802 7.536768 6.159585 36 H 2.898275 4.226645 5.274796 5.301905 4.310771 37 H 1.085540 2.131614 3.391347 3.873734 3.403526 38 H 2.146485 1.084719 2.158890 3.409312 3.873625 39 H 3.873113 3.409600 2.157713 1.084828 2.147663 40 H 3.396513 3.873451 3.397274 2.142668 1.084550 41 H 8.374173 9.184837 8.809899 7.513595 6.508247 42 H 11.974211 12.992123 12.838408 11.621447 10.478720 43 H 11.045509 12.216803 12.334124 11.283000 10.007743 44 H 6.799861 7.975058 8.297979 7.512498 6.253360 45 H 5.388217 6.442669 6.650660 5.853775 4.671939 46 H 6.405286 7.388778 7.279358 6.133399 4.911679 47 H 6.747443 7.898849 8.070950 7.123433 5.823927 48 H 7.807761 8.906112 8.911997 7.802635 6.526803 26 27 28 29 30 26 C 0.000000 27 C 1.395662 0.000000 28 C 2.408110 1.386695 0.000000 29 C 2.828203 2.432005 1.386684 0.000000 30 C 2.446203 2.789608 2.382796 1.390855 0.000000 31 C 1.395085 2.379517 2.720138 2.393751 1.385039 32 H 5.134528 5.031426 5.596626 6.213359 6.289421 33 H 3.334508 4.165247 4.565347 4.304824 3.490571 34 H 3.189924 3.604857 4.990944 5.874550 5.631826 35 H 2.729029 3.991234 4.939914 5.001872 4.065124 36 H 7.256432 8.306426 9.583379 9.977851 9.129960 37 H 8.385067 9.231100 10.593502 11.206326 10.528979 38 H 10.113343 10.742508 12.129172 12.923126 12.414507 39 H 8.170372 8.263004 9.568678 10.678675 10.614860 40 H 5.886518 6.162603 7.519054 8.511191 8.320105 41 H 2.148887 1.082540 2.148084 3.406779 3.872020 42 H 3.911718 3.407471 2.148418 1.083738 2.164265 43 H 3.412935 3.873034 3.380687 2.164412 1.083997 44 H 2.882483 4.163741 5.136177 5.200533 4.240267 45 H 3.452426 4.429061 5.663145 6.124383 5.460152 46 H 3.367569 3.680203 4.790801 5.531027 5.330942 47 H 4.012794 4.696653 5.623364 5.983292 5.466163 48 H 2.673499 3.132150 3.900382 4.279690 3.954314 31 32 33 34 35 31 C 0.000000 32 H 5.775553 0.000000 33 H 2.918497 4.161348 0.000000 34 H 4.429143 5.322730 5.224693 0.000000 35 H 2.807562 7.023675 4.434987 3.507879 0.000000 36 H 7.769214 9.362554 8.085402 5.299426 5.189070 37 H 9.148493 9.518538 9.189995 5.771252 6.829696 38 H 11.056388 10.470116 10.978980 7.141298 8.951920 39 H 9.444661 8.328017 9.793665 5.016060 8.071493 40 H 7.104924 7.101493 7.730057 2.721072 5.608266 41 H 3.368811 4.893731 4.855945 3.167497 4.476385 42 H 3.388089 6.887810 5.069754 6.928298 6.006547 43 H 2.136604 7.009266 3.763631 6.552757 4.547802 44 H 2.961223 5.170634 2.562233 3.552893 2.465054 45 H 4.145723 4.701942 3.729906 2.412996 3.244251 46 H 4.338551 7.414347 6.378910 2.597467 3.061091 47 H 4.487434 8.574359 6.704209 3.875800 2.513100 48 H 3.169837 7.588500 5.746173 3.688538 2.477322 36 37 38 39 40 36 H 0.000000 37 H 2.232561 0.000000 38 H 4.673235 2.456271 0.000000 39 H 6.324844 4.958527 4.304464 0.000000 40 H 4.796086 4.300286 4.958159 2.473204 0.000000 41 H 8.242011 8.931729 10.242333 7.444896 5.496964 42 H 11.039177 12.288902 13.999087 11.668855 9.540647 43 H 9.616971 11.149778 13.137786 11.563054 9.230343 44 H 5.563068 6.821484 8.795609 8.042678 5.808676 45 H 4.831107 5.588383 7.306054 6.368908 4.284462 46 H 5.851456 6.835503 8.407568 6.369178 4.053390 47 H 5.452792 6.920815 8.816722 7.553291 5.193263 48 H 6.739222 8.086535 9.892284 8.071218 5.697117 41 42 43 44 45 41 H 0.000000 42 H 4.290830 0.000000 43 H 4.955526 2.523338 0.000000 44 H 4.625943 6.209263 4.701091 0.000000 45 H 4.470305 7.181661 6.132509 1.771730 0.000000 46 H 3.476569 6.492518 6.183360 4.678113 4.362450 47 H 4.835506 6.900024 6.074532 4.792764 4.918679 48 H 3.440949 5.180108 4.690100 4.427700 4.787108 46 47 48 46 H 0.000000 47 H 1.773307 0.000000 48 H 1.771678 1.770600 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): 0.2419950 0.0696856 0.0645652 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 3124.6378993057 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-12668.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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2343 102. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2430 1661. Error on total polarization charges = 0.00862 SCF Done: E(RM06L) = -1795.28593495 A.U. after 3 cycles NFock= 3 Conv=0.39D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000537 -0.000000404 0.000001260 2 9 -0.000001244 0.000000062 0.000001239 3 9 -0.000002507 0.000000869 -0.000000923 4 8 -0.000000504 0.000000205 -0.000000343 5 7 -0.000000238 0.000000151 -0.000000009 6 7 -0.000000728 0.000000296 -0.000000735 7 7 -0.000000957 0.000000616 -0.000000549 8 7 0.000000259 -0.000000056 0.000000149 9 7 0.000003528 -0.000000555 -0.000002023 10 6 -0.000000537 0.000000148 -0.000000546 11 6 -0.000001228 -0.000000135 0.000000472 12 6 -0.000000210 0.000000154 0.000000385 13 6 -0.000000679 0.000000205 0.000000125 14 6 -0.000000527 0.000000003 0.000000803 15 6 -0.000000761 0.000000096 0.000000566 16 6 0.000000510 -0.000000324 0.000000770 17 6 0.000001407 -0.000000599 0.000001047 18 6 0.000001575 -0.000000549 0.000000302 19 6 0.000003163 -0.000000629 -0.000001561 20 6 0.000001749 -0.000000464 -0.000000185 21 6 0.000002338 -0.000000599 -0.000000248 22 6 0.000002662 -0.000000621 -0.000000450 23 6 0.000002630 -0.000000473 -0.000001176 24 6 0.000001961 -0.000000221 -0.000001506 25 6 0.000001380 -0.000000209 -0.000000756 26 6 -0.000001380 0.000000364 0.000000162 27 6 -0.000001818 0.000000555 -0.000000139 28 6 -0.000002282 0.000000670 -0.000000248 29 6 -0.000002678 0.000000746 0.000000161 30 6 -0.000002405 0.000000486 0.000000940 31 6 -0.000001551 0.000000188 0.000000844 32 1 -0.000000502 0.000000468 -0.000001254 33 1 -0.000001103 0.000000213 0.000000662 34 1 0.000000047 0.000000103 -0.000000481 35 1 -0.000000596 -0.000000114 0.000001183 36 1 0.000001678 -0.000000767 0.000001373 37 1 0.000002483 -0.000000790 0.000000454 38 1 0.000003295 -0.000000847 -0.000000364 39 1 0.000001879 -0.000000170 -0.000001749 40 1 0.000001038 -0.000000132 -0.000000787 41 1 -0.000001423 0.000000563 -0.000000776 42 1 -0.000003124 0.000000840 0.000000184 43 1 -0.000002537 0.000000463 0.000001197 44 1 -0.000000261 -0.000000133 0.000000884 45 1 0.000000208 -0.000000061 0.000000124 46 1 -0.000000651 0.000000172 0.000000052 47 1 -0.000000619 -0.000000005 0.000000874 48 1 -0.000001279 0.000000220 0.000000595 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003528 RMS 0.000001136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000323 RMS 0.000000067 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 10 11 12 13 14 15 16 17 18 20 19 21 22 23 24 25 26 27 28 29 30 31 32 33 42 DE= 2.14D-11 DEPred=-1.83D-12 R=-1.17D+01 Trust test=-1.17D+01 RLast= 8.19D-06 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 0 0 0 0 0 0 1 1 1 -1 ITU= 0 -1 -1 1 1 1 -1 1 1 -1 1 1 1 1 1 1 0 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00184 0.00253 0.00318 0.00362 0.00630 Eigenvalues --- 0.00785 0.01018 0.01139 0.01356 0.01633 Eigenvalues --- 0.01647 0.01822 0.01918 0.02017 0.02048 Eigenvalues --- 0.02051 0.02122 0.02131 0.02155 0.02174 Eigenvalues --- 0.02186 0.02197 0.02210 0.02214 0.02231 Eigenvalues --- 0.02235 0.02247 0.02260 0.02265 0.02370 Eigenvalues --- 0.02455 0.02505 0.03531 0.04039 0.04355 Eigenvalues --- 0.04658 0.04997 0.05194 0.05477 0.05562 Eigenvalues --- 0.05633 0.05996 0.06089 0.06808 0.07284 Eigenvalues --- 0.07708 0.07951 0.08803 0.09762 0.12492 Eigenvalues --- 0.15302 0.15659 0.15771 0.15977 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16007 0.16017 Eigenvalues --- 0.16023 0.16068 0.16124 0.16451 0.16740 Eigenvalues --- 0.19027 0.19728 0.20229 0.22032 0.22400 Eigenvalues --- 0.22883 0.23091 0.23517 0.23766 0.24021 Eigenvalues --- 0.24088 0.24611 0.24741 0.24982 0.25021 Eigenvalues --- 0.25097 0.25373 0.25557 0.25989 0.26360 Eigenvalues --- 0.29484 0.29639 0.30312 0.30515 0.32397 Eigenvalues --- 0.33255 0.33780 0.34393 0.34496 0.34549 Eigenvalues --- 0.34633 0.34775 0.35195 0.35299 0.35395 Eigenvalues --- 0.35445 0.35468 0.35505 0.35542 0.35639 Eigenvalues --- 0.35857 0.35968 0.36359 0.36808 0.37945 Eigenvalues --- 0.38882 0.39907 0.41542 0.41990 0.42287 Eigenvalues --- 0.43490 0.44107 0.45186 0.45560 0.46194 Eigenvalues --- 0.46614 0.46717 0.46934 0.47213 0.47698 Eigenvalues --- 0.48052 0.49148 0.49259 0.51431 0.51945 Eigenvalues --- 0.53099 0.53543 0.53982 0.55326 0.59040 Eigenvalues --- 0.64399 0.66564 1.22322 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-2.67855295D-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= 1.83735231D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000188 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 3.29386 -0.00000 0.00000 -0.00000 -0.00000 3.29386 R2 3.23651 0.00000 0.00000 0.00000 0.00000 3.23651 R3 2.57216 -0.00000 0.00000 -0.00000 -0.00000 2.57216 R4 2.54597 0.00000 0.00000 0.00000 0.00000 2.54597 R5 2.66381 -0.00000 0.00000 -0.00000 -0.00000 2.66381 R6 1.84002 -0.00000 0.00000 -0.00000 -0.00000 1.84002 R7 2.56749 -0.00000 0.00000 -0.00000 -0.00000 2.56749 R8 2.55077 -0.00000 0.00000 -0.00000 -0.00000 2.55077 R9 2.73147 -0.00000 0.00000 -0.00000 -0.00000 2.73147 R10 2.50707 0.00000 0.00000 0.00000 0.00000 2.50707 R11 2.56883 0.00000 0.00000 0.00000 0.00000 2.56883 R12 2.49931 0.00000 0.00000 0.00000 0.00000 2.49931 R13 2.46989 -0.00000 0.00000 -0.00000 -0.00000 2.46989 R14 2.60580 -0.00000 0.00000 -0.00000 -0.00000 2.60580 R15 2.20930 0.00000 0.00000 0.00000 0.00000 2.20930 R16 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 R17 2.04447 -0.00000 0.00000 -0.00000 -0.00000 2.04447 R18 2.93196 0.00000 0.00000 -0.00000 -0.00000 2.93196 R19 2.06372 -0.00000 0.00000 -0.00000 -0.00000 2.06372 R20 2.06478 -0.00000 0.00000 -0.00000 -0.00000 2.06478 R21 2.95539 0.00000 0.00000 -0.00000 -0.00000 2.95539 R22 2.87127 -0.00000 0.00000 -0.00000 -0.00000 2.87127 R23 2.88751 0.00000 0.00000 0.00000 0.00000 2.88751 R24 2.83495 -0.00000 0.00000 -0.00000 -0.00000 2.83495 R25 2.06851 -0.00000 0.00000 -0.00000 -0.00000 2.06851 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06420 -0.00000 0.00000 -0.00000 -0.00000 2.06420 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59902 0.00000 0.00000 0.00000 0.00000 2.59902 R30 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R31 2.76607 -0.00000 0.00000 -0.00000 -0.00000 2.76607 R32 2.69102 0.00000 0.00000 0.00000 0.00000 2.69102 R33 2.65344 -0.00000 0.00000 -0.00000 -0.00000 2.65344 R34 2.65215 -0.00000 0.00000 -0.00000 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0.00000 0.00000 1.85594 A3 1.91534 0.00000 0.00000 0.00000 0.00000 1.91534 A4 2.12199 -0.00000 0.00000 -0.00000 -0.00000 2.12199 A5 2.23956 -0.00000 0.00000 -0.00000 -0.00000 2.23956 A6 1.77448 0.00000 0.00000 0.00000 0.00000 1.77448 A7 1.77881 -0.00000 0.00000 -0.00000 -0.00000 1.77881 A8 1.95444 0.00000 0.00000 0.00000 0.00000 1.95444 A9 2.02353 -0.00000 0.00000 -0.00000 -0.00000 2.02353 A10 2.11334 0.00000 0.00000 0.00000 0.00000 2.11334 A11 2.14627 0.00000 0.00000 -0.00000 -0.00000 2.14627 A12 1.93253 0.00000 0.00000 0.00000 0.00000 1.93253 A13 2.13564 0.00000 0.00000 0.00000 0.00000 2.13564 A14 2.21488 -0.00000 0.00000 -0.00000 -0.00000 2.21488 A15 1.96974 0.00000 0.00000 0.00000 0.00000 1.96974 A16 1.87701 -0.00000 0.00000 0.00000 0.00000 1.87701 A17 1.88640 -0.00000 0.00000 -0.00000 -0.00000 1.88640 A18 1.93230 -0.00000 0.00000 0.00000 0.00000 1.93230 A19 1.90471 -0.00000 0.00000 -0.00000 -0.00000 1.90471 A20 1.89161 0.00000 0.00000 -0.00000 -0.00000 1.89161 A21 1.91729 -0.00000 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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=-1.660219D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890240 8.112706 6.732097 2 9 0 -1.804530 10.942043 2.998715 3 9 0 2.390401 9.355623 -0.058857 4 8 0 1.185074 8.323517 4.462962 5 7 0 1.088223 11.287337 4.955008 6 7 0 2.376787 11.056254 5.318545 7 7 0 2.210885 12.976337 4.105503 8 7 0 -0.462408 7.304605 6.528021 9 7 0 3.546622 3.960613 12.096766 10 6 0 2.997475 12.100478 4.785224 11 6 0 1.015772 12.423745 4.230223 12 6 0 0.042951 10.324498 5.218876 13 6 0 0.055990 9.133193 4.224963 14 6 0 -1.257026 8.303434 4.407585 15 6 0 -1.268483 7.080386 3.491712 16 6 0 -1.411600 7.880968 5.838739 17 6 0 -2.156553 7.385183 8.098005 18 6 0 -0.861051 7.018908 7.816781 19 6 0 2.795865 4.482856 11.368445 20 6 0 0.074317 6.371316 8.737783 21 6 0 -0.235922 6.212517 10.097985 22 6 0 0.649514 5.594285 10.962718 23 6 0 1.880380 5.118547 10.482083 24 6 0 2.203297 5.274767 9.125650 25 6 0 1.308101 5.893850 8.269276 26 6 0 0.169222 9.636429 2.795788 27 6 0 1.243667 9.255300 1.990691 28 6 0 1.343007 9.741238 0.695732 29 6 0 0.407471 10.607260 0.150140 30 6 0 -0.664841 11.000041 0.944084 31 6 0 -0.761374 10.512779 2.236984 32 1 0 4.063974 12.235768 4.902381 33 1 0 0.080935 12.802380 3.838818 34 1 0 1.030317 7.881850 5.316816 35 1 0 -2.099527 8.952961 4.149761 36 1 0 -2.713765 7.254745 9.014452 37 1 0 -1.177015 6.586034 10.489426 38 1 0 0.400627 5.479003 12.012184 39 1 0 3.153653 4.907697 8.752909 40 1 0 1.555885 6.009163 7.219726 41 1 0 1.997107 8.584512 2.383453 42 1 0 0.520856 10.966079 -0.866168 43 1 0 -1.422435 11.682089 0.575422 44 1 0 -0.911160 10.853972 5.174668 45 1 0 0.179759 9.945148 6.234367 46 1 0 -0.405377 6.443569 3.699111 47 1 0 -2.177073 6.492938 3.641880 48 1 0 -1.227115 7.384088 2.442524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.808540 0.000000 3 F 8.691782 5.427976 0.000000 4 O 4.669219 4.235378 4.792171 0.000000 5 N 5.391150 3.509178 5.528656 3.005947 0.000000 6 N 6.197111 4.783102 5.639928 3.101621 1.358659 7 N 7.521661 4.635395 5.521204 4.777949 2.198806 8 N 2.566913 5.242923 7.465397 2.831404 4.554226 9 N 9.351617 12.655028 13.349238 9.104219 10.522800 10 C 7.372775 5.252888 5.600705 4.201676 2.082130 11 C 6.332564 3.415575 5.449697 4.110316 1.349810 12 C 3.973094 2.953584 5.856937 2.424825 1.445433 13 C 4.000923 2.870045 4.883653 1.409627 2.497761 14 C 2.847301 3.040877 5.861735 2.442811 3.834521 15 C 3.767741 3.929731 5.583071 2.916958 5.039220 16 C 1.743034 4.194080 7.170179 2.971756 4.316647 17 C 1.712686 6.227193 9.544204 5.025981 5.969406 18 C 2.547654 6.284497 8.835036 4.139655 5.496263 19 C 8.185556 11.529836 12.429461 8.064182 9.505218 20 C 3.980428 7.573540 9.573464 4.828972 6.285272 21 C 4.688851 8.673441 10.951627 6.182963 7.345568 22 C 6.063864 9.901827 11.775121 7.069821 8.288298 23 C 6.766550 10.173125 11.372087 6.854568 8.320459 24 C 6.302945 9.258511 10.052043 5.663243 7.401935 25 C 4.991223 7.934201 9.083669 4.517350 6.334226 26 C 5.213115 2.375185 3.627877 2.352692 2.869197 27 C 6.393406 3.626667 2.350683 2.642683 3.597292 28 C 7.550510 4.080766 1.347271 4.028262 4.538366 29 C 7.773021 3.622072 2.354207 4.941718 4.900274 30 C 6.840336 2.350269 3.611718 4.792543 4.386717 31 C 5.522541 1.361130 4.067381 3.679199 3.377663 32 H 8.289065 6.303730 5.975782 4.877177 3.123681 33 H 6.260350 2.778777 5.692595 4.654985 2.134447 34 H 4.174576 4.772288 5.737569 0.973697 3.425143 35 H 2.828376 2.316976 6.167176 3.359003 4.032306 36 H 2.444665 7.114209 10.620318 6.087634 6.869934 37 H 4.402656 8.687884 11.474465 6.701983 7.606795 38 H 6.756147 10.768015 12.833450 8.105392 9.165875 39 H 7.133330 9.700910 9.900193 5.826386 7.706481 40 H 4.942742 7.310446 8.054377 3.618492 5.762532 41 H 6.558923 4.515412 2.591172 2.247637 3.839822 42 H 8.804030 4.510578 2.596251 5.985310 5.857577 43 H 7.266333 2.562423 4.511372 5.761256 5.063596 44 H 3.722483 2.353856 6.366722 3.362131 2.057568 45 H 3.609775 3.924366 6.696205 2.603502 2.064833 46 H 4.261405 4.762820 5.515320 2.578218 5.222089 47 H 3.561137 4.510764 6.538520 3.915256 5.947497 48 H 4.658037 3.647163 4.819780 3.283802 5.187361 6 7 8 9 10 6 N 0.000000 7 N 2.277217 0.000000 8 N 4.857852 6.721877 0.000000 9 N 9.882354 12.121376 7.633186 0.000000 10 C 1.326683 1.359366 6.165105 10.955255 0.000000 11 C 2.215139 1.322576 5.802627 11.828453 2.083188 12 C 2.447895 3.601636 3.330015 10.004005 3.474387 13 C 3.206273 4.407676 2.986058 10.045167 4.215567 14 C 4.648921 5.826979 2.474939 10.052792 5.714975 15 C 5.694983 6.873498 3.149477 10.342397 6.713634 16 C 4.970404 6.487626 1.307008 8.894721 6.193068 17 C 6.461682 8.140982 2.311162 7.761699 7.731269 18 C 5.746733 7.661680 1.378928 6.862872 7.064058 19 C 8.943516 11.190699 6.481382 1.169113 10.070134 20 C 6.240288 8.345612 2.458078 5.399182 7.549229 21 C 7.289107 9.361942 3.740133 4.834650 8.564365 22 C 8.041969 10.195782 4.881404 3.513999 9.273882 23 C 7.884473 10.124963 5.089412 2.593140 9.080169 24 C 6.924575 9.193265 4.239564 3.515544 8.127751 25 C 6.041466 8.265207 2.856029 4.837154 7.315383 26 C 3.640542 4.127799 4.445888 11.407450 4.245987 27 C 3.949937 4.387945 5.225253 11.639161 4.356638 28 C 4.916133 4.779709 6.573606 12.971319 5.002721 29 C 5.549073 4.950730 7.234748 14.026905 5.515599 30 C 5.328281 4.708516 6.699073 13.844576 5.420137 31 C 4.431640 4.288917 5.366074 12.597817 4.810744 32 H 2.100249 2.148813 6.888193 10.977478 1.081411 33 H 3.241833 2.153617 6.144311 12.584972 3.145561 34 H 3.448163 5.367944 2.007101 8.226519 4.684989 35 H 5.082055 5.896539 3.324659 10.952508 6.024127 36 H 7.350165 9.004808 3.354614 7.716503 8.601497 37 H 7.703920 9.647191 4.088977 5.638185 8.965119 38 H 8.933966 11.045482 5.844117 3.494273 10.139847 39 H 7.085416 9.358961 4.875571 3.497538 8.216021 40 H 5.455410 7.659565 2.496023 5.652000 6.716330 41 H 3.855960 4.722212 4.986463 10.868757 4.373929 42 H 6.457808 5.622709 8.309466 15.042256 6.273654 43 H 6.109253 5.228534 7.451003 14.732755 6.118259 44 H 3.297304 3.923609 3.825042 10.738047 4.121027 45 H 2.626827 4.224410 2.733328 9.028740 3.832099 46 H 5.624932 7.048904 2.957595 9.607496 6.690266 47 H 6.661283 7.842422 3.453793 10.519432 7.715418 48 H 5.894439 6.771897 4.157208 11.301024 6.751276 11 12 13 14 15 11 C 0.000000 12 C 2.516079 0.000000 13 C 3.427674 1.551529 0.000000 14 C 4.708932 2.536304 1.563925 0.000000 15 C 5.857876 3.902207 2.550666 1.528005 0.000000 16 C 5.395950 2.910462 2.515186 1.500191 2.483938 17 C 7.100035 4.665488 4.790756 3.907881 4.701011 18 C 6.752639 4.300379 4.267590 3.664618 4.344653 19 C 10.825002 8.917428 8.953317 8.914949 9.236288 20 C 7.605020 5.292574 5.290920 4.925055 5.461424 21 C 8.635781 6.386851 6.565664 6.147783 6.742568 22 C 9.596987 7.465558 7.633707 7.344668 7.855134 23 C 9.653975 7.627544 7.654889 7.542304 7.913876 24 C 8.745474 6.740161 6.596598 6.588384 6.859649 25 C 7.683680 5.525956 5.330815 5.224809 5.556237 26 C 3.247057 2.522050 1.519411 2.531591 3.014077 27 C 3.886706 3.606394 2.533270 3.605675 3.646123 28 C 4.449220 4.742274 3.805470 4.754504 4.660206 29 C 4.507409 5.089687 4.347482 5.118985 5.139432 30 C 3.956022 4.385336 3.843031 4.429245 4.713649 31 C 3.283755 3.094199 2.554095 3.136620 3.689555 32 H 3.127086 4.463378 5.113591 6.634842 7.550036 33 H 1.081888 2.836529 3.689534 4.728018 5.889195 34 H 4.670087 2.636478 1.925439 2.497273 3.042668 35 H 4.664537 2.759408 2.164346 1.094608 2.151790 36 H 7.969746 5.606182 5.842886 4.944195 5.711384 37 H 8.835429 6.575951 6.873995 6.320178 7.015750 38 H 10.448290 8.351994 8.608873 8.279804 8.828862 39 H 9.028632 7.176879 6.924783 7.061654 7.208055 40 H 7.097585 4.991442 4.580158 4.591763 4.798194 41 H 4.371875 3.858225 2.731327 3.842590 3.762275 42 H 5.323808 6.137408 5.430947 6.169523 6.106673 43 H 4.455612 5.054905 4.690603 5.111569 5.450148 44 H 2.658802 1.092074 2.190525 2.685756 4.147285 45 H 3.295293 1.092633 2.170783 2.845473 4.222135 46 H 6.169624 4.191932 2.779111 2.164795 1.092476 47 H 6.761278 4.700668 3.506779 2.170411 1.092328 48 H 5.798668 4.238774 2.807635 2.169690 1.093042 16 17 18 19 20 16 C 0.000000 17 C 2.430029 0.000000 18 C 2.226860 1.375343 0.000000 19 C 7.734829 6.606491 5.693761 0.000000 20 C 3.590467 2.532592 1.463739 4.230070 0.000000 21 C 4.723042 3.010629 2.498988 3.714503 1.404142 22 C 5.977648 4.391799 3.769386 2.450860 2.425895 23 C 6.326828 5.207522 4.269736 1.424027 2.806043 24 C 5.537468 4.951586 3.761036 2.451202 2.425988 25 C 4.153664 3.775875 2.485101 3.716072 1.403459 26 C 3.852297 6.212153 5.755280 10.341616 6.780654 27 C 4.873059 7.235891 6.585941 10.636156 7.430208 28 C 6.123641 8.520068 7.935887 11.986166 8.811386 29 C 6.565199 8.951232 8.559370 13.002428 9.581327 30 C 5.851830 8.152974 7.944929 12.771746 9.094679 31 C 4.507977 6.788221 6.584163 11.506411 7.753094 32 H 7.058538 8.510884 7.743722 10.174760 8.063465 33 H 5.517937 7.245208 7.082377 11.544722 8.084458 34 H 2.497071 4.258853 3.251426 7.161881 3.859879 35 H 2.115433 4.248507 4.326826 9.800821 5.695650 36 H 3.488975 1.080451 2.218690 6.601566 2.937753 37 H 4.833298 2.705000 2.725847 4.580372 2.163374 38 H 6.867681 5.049108 4.643764 2.672802 3.409459 39 H 6.178532 5.896195 4.631565 2.673861 3.409504 40 H 3.770510 4.055490 2.686566 4.591191 2.151905 41 H 4.904412 7.165709 6.335711 9.909171 6.998061 42 H 7.629421 10.017372 9.637605 14.031878 10.655849 43 H 6.492391 8.694342 8.631204 13.642300 9.852345 44 H 3.087099 4.704190 4.657359 9.627877 5.810435 45 H 2.636245 3.935089 3.485714 7.939736 4.364686 46 H 2.767058 4.827373 4.182567 8.538796 5.061970 47 H 2.709015 4.544620 4.408895 9.405868 5.572412 48 H 3.437324 5.731346 5.399074 10.211444 6.507666 21 22 23 24 25 21 C 0.000000 22 C 1.383463 0.000000 23 C 2.413097 1.404410 0.000000 24 C 2.788297 2.427170 1.403065 0.000000 25 C 2.414484 2.788925 2.413527 1.384925 0.000000 26 C 8.075233 9.125149 9.078461 7.951648 6.727779 27 C 8.784983 9.708415 9.466883 8.226371 7.122088 28 C 10.165985 11.094555 10.836545 9.578778 8.494833 29 C 10.894372 11.920585 11.791713 10.593406 9.431211 30 C 10.339161 11.459614 11.491021 10.389562 9.144623 31 C 8.975727 10.115365 10.200895 9.147664 7.874375 32 H 9.042287 9.617459 9.303548 8.351865 7.690952 33 H 9.094166 10.150362 10.315632 9.440337 8.298354 34 H 5.220116 6.103620 5.919328 4.762351 3.570200 35 H 6.809142 8.078014 8.404802 7.536768 6.159586 36 H 2.898274 4.226643 5.274794 5.301904 4.310770 37 H 1.085540 2.131614 3.391347 3.873734 3.403526 38 H 2.146485 1.084719 2.158890 3.409312 3.873625 39 H 3.873113 3.409600 2.157713 1.084828 2.147663 40 H 3.396513 3.873451 3.397274 2.142668 1.084550 41 H 8.374173 9.184838 8.809900 7.513597 6.508249 42 H 11.974210 12.992123 12.838409 11.621449 10.478721 43 H 11.045507 12.216801 12.334123 11.283001 10.007743 44 H 6.799860 7.975056 8.297979 7.512498 6.253361 45 H 5.388216 6.442669 6.650660 5.853775 4.671941 46 H 6.405286 7.388779 7.279360 6.133401 4.911681 47 H 6.747443 7.898850 8.070951 7.123434 5.823928 48 H 7.807760 8.906112 8.911998 7.802637 6.526804 26 27 28 29 30 26 C 0.000000 27 C 1.395662 0.000000 28 C 2.408110 1.386695 0.000000 29 C 2.828203 2.432005 1.386684 0.000000 30 C 2.446203 2.789607 2.382796 1.390855 0.000000 31 C 1.395084 2.379517 2.720138 2.393751 1.385039 32 H 5.134529 5.031427 5.596627 6.213361 6.289423 33 H 3.334509 4.165248 4.565348 4.304826 3.490572 34 H 3.189923 3.604857 4.990943 5.874550 5.631826 35 H 2.729029 3.991233 4.939913 5.001871 4.065123 36 H 7.256433 8.306426 9.583379 9.977851 9.129960 37 H 8.385065 9.231098 10.593501 11.206323 10.528975 38 H 10.113343 10.742508 12.129172 12.923125 12.414505 39 H 8.170374 8.263007 9.568681 10.678678 10.614862 40 H 5.886520 6.162605 7.519056 8.511193 8.320107 41 H 2.148887 1.082540 2.148084 3.406779 3.872020 42 H 3.911718 3.407471 2.148418 1.083738 2.164265 43 H 3.412935 3.873033 3.380687 2.164412 1.083997 44 H 2.882483 4.163741 5.136177 5.200533 4.240266 45 H 3.452426 4.429061 5.663145 6.124383 5.460151 46 H 3.367568 3.680201 4.790799 5.531025 5.330941 47 H 4.012793 4.696651 5.623362 5.983290 5.466162 48 H 2.673499 3.132148 3.900380 4.279688 3.954313 31 32 33 34 35 31 C 0.000000 32 H 5.775554 0.000000 33 H 2.918498 4.161348 0.000000 34 H 4.429143 5.322729 5.224693 0.000000 35 H 2.807562 7.023675 4.434989 3.507879 0.000000 36 H 7.769214 9.362557 8.085405 5.299427 5.189070 37 H 9.148490 9.518536 9.189992 5.771252 6.829693 38 H 11.056387 10.470114 10.978978 7.141299 8.951919 39 H 9.444662 8.328017 9.793666 5.016062 8.071494 40 H 7.104925 7.101494 7.730059 2.721074 5.608268 41 H 3.368811 4.893732 4.855946 3.167496 4.476384 42 H 3.388089 6.887812 5.069756 6.928297 6.006546 43 H 2.136604 7.009267 3.763632 6.552757 4.547801 44 H 2.961222 5.170634 2.562233 3.552893 2.465055 45 H 4.145722 4.701941 3.729905 2.412996 3.244251 46 H 4.338550 7.414346 6.378910 2.597467 3.061091 47 H 4.487433 8.574359 6.704210 3.875801 2.513100 48 H 3.169837 7.588499 5.746174 3.688539 2.477322 36 37 38 39 40 36 H 0.000000 37 H 2.232559 0.000000 38 H 4.673232 2.456271 0.000000 39 H 6.324843 4.958527 4.304465 0.000000 40 H 4.796085 4.300286 4.958160 2.473204 0.000000 41 H 8.242011 8.931727 10.242334 7.444899 5.496966 42 H 11.039177 12.288900 13.999086 11.668858 9.540649 43 H 9.616971 11.149774 13.137784 11.563055 9.230344 44 H 5.563071 6.821482 8.795607 8.042679 5.808678 45 H 4.831110 5.588381 7.306053 6.368909 4.284464 46 H 5.851455 6.835503 8.407569 6.369181 4.053392 47 H 5.452790 6.920813 8.816722 7.553293 5.193264 48 H 6.739221 8.086533 9.892285 8.071220 5.697119 41 42 43 44 45 41 H 0.000000 42 H 4.290830 0.000000 43 H 4.955526 2.523338 0.000000 44 H 4.625943 6.209262 4.701090 0.000000 45 H 4.470305 7.181661 6.132508 1.771730 0.000000 46 H 3.476568 6.492517 6.183359 4.678113 4.362450 47 H 4.835504 6.900022 6.074531 4.792765 4.918679 48 H 3.440947 5.180106 4.690099 4.427701 4.787108 46 47 48 46 H 0.000000 47 H 1.773307 0.000000 48 H 1.771677 1.770600 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): 0.2419950 0.0696856 0.0645652 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 3124.6379277007 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-12668.chk" B after Tr= 0.000003 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2272. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3522 24. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2272. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3110 1679. Error on total polarization charges = 0.00862 SCF Done: E(RM06L) = -1795.28593495 A.U. after 2 cycles NFock= 2 Conv=0.92D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000540 -0.000000408 0.000001389 2 9 -0.000001357 0.000000119 0.000001275 3 9 -0.000002597 0.000000901 -0.000000855 4 8 -0.000000465 0.000000204 -0.000000339 5 7 -0.000000255 0.000000136 0.000000032 6 7 -0.000000529 0.000000266 -0.000000690 7 7 -0.000001014 0.000000549 -0.000000355 8 7 0.000000428 -0.000000153 0.000000218 9 7 0.000003434 -0.000000532 -0.000002096 10 6 -0.000000560 0.000000152 -0.000000664 11 6 -0.000001123 0.000000012 0.000000225 12 6 -0.000000233 0.000000091 0.000000393 13 6 -0.000000623 0.000000148 0.000000136 14 6 -0.000000504 0.000000009 0.000000743 15 6 -0.000000757 0.000000103 0.000000543 16 6 0.000000433 -0.000000331 0.000000764 17 6 0.000001288 -0.000000603 0.000001080 18 6 0.000001389 -0.000000425 0.000000235 19 6 0.000003295 -0.000000637 -0.000001476 20 6 0.000001697 -0.000000447 -0.000000177 21 6 0.000002344 -0.000000639 -0.000000073 22 6 0.000002686 -0.000000637 -0.000000461 23 6 0.000002558 -0.000000458 -0.000001227 24 6 0.000002010 -0.000000276 -0.000001413 25 6 0.000001475 -0.000000236 -0.000000766 26 6 -0.000001262 0.000000320 0.000000174 27 6 -0.000001723 0.000000558 -0.000000285 28 6 -0.000002297 0.000000672 -0.000000240 29 6 -0.000002615 0.000000693 0.000000181 30 6 -0.000002372 0.000000510 0.000000818 31 6 -0.000001631 0.000000268 0.000000798 32 1 -0.000000603 0.000000457 -0.000001242 33 1 -0.000001133 0.000000218 0.000000656 34 1 0.000000013 0.000000109 -0.000000445 35 1 -0.000000641 -0.000000077 0.000001170 36 1 0.000001732 -0.000000743 0.000001240 37 1 0.000002506 -0.000000796 0.000000465 38 1 0.000003314 -0.000000849 -0.000000401 39 1 0.000001877 -0.000000172 -0.000001735 40 1 0.000001056 -0.000000113 -0.000000873 41 1 -0.000001422 0.000000566 -0.000000776 42 1 -0.000003131 0.000000836 0.000000215 43 1 -0.000002545 0.000000470 0.000001196 44 1 -0.000000344 -0.000000099 0.000000880 45 1 0.000000208 -0.000000125 0.000000228 46 1 -0.000000624 0.000000160 0.000000065 47 1 -0.000000643 -0.000000004 0.000000891 48 1 -0.000001280 0.000000231 0.000000578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003434 RMS 0.000001132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000228 RMS 0.000000033 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 10 11 12 13 14 15 16 17 18 20 19 21 22 23 24 25 26 27 28 29 30 31 32 33 43 DE= -1.18D-11 DEPred=-1.66D-12 R= 7.12D+00 Trust test= 7.12D+00 RLast= 8.91D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 0 0 0 0 1 1 1 ITU= -1 0 -1 -1 1 1 1 -1 1 1 -1 1 1 1 1 1 1 0 1 1 ITU= -1 1 0 Eigenvalues --- 0.00183 0.00254 0.00316 0.00362 0.00628 Eigenvalues --- 0.00786 0.01016 0.01139 0.01357 0.01630 Eigenvalues --- 0.01646 0.01822 0.01919 0.02015 0.02048 Eigenvalues --- 0.02052 0.02122 0.02131 0.02155 0.02174 Eigenvalues --- 0.02186 0.02197 0.02210 0.02214 0.02231 Eigenvalues --- 0.02235 0.02247 0.02260 0.02265 0.02367 Eigenvalues --- 0.02463 0.02506 0.03538 0.04043 0.04357 Eigenvalues --- 0.04660 0.04998 0.05189 0.05474 0.05563 Eigenvalues --- 0.05633 0.05998 0.06095 0.06803 0.07292 Eigenvalues --- 0.07711 0.07942 0.08784 0.09771 0.12496 Eigenvalues --- 0.15306 0.15658 0.15768 0.15979 0.15994 Eigenvalues --- 0.16001 0.16003 0.16005 0.16011 0.16016 Eigenvalues --- 0.16024 0.16059 0.16122 0.16453 0.16747 Eigenvalues --- 0.19015 0.19739 0.20203 0.22031 0.22399 Eigenvalues --- 0.22880 0.23107 0.23515 0.23772 0.24028 Eigenvalues --- 0.24106 0.24611 0.24746 0.24985 0.25019 Eigenvalues --- 0.25093 0.25375 0.25553 0.25995 0.26360 Eigenvalues --- 0.29480 0.29634 0.30370 0.30526 0.32370 Eigenvalues --- 0.33225 0.33804 0.34391 0.34496 0.34551 Eigenvalues --- 0.34637 0.34777 0.35195 0.35298 0.35395 Eigenvalues --- 0.35445 0.35467 0.35506 0.35541 0.35639 Eigenvalues --- 0.35862 0.35969 0.36346 0.36788 0.37920 Eigenvalues --- 0.38840 0.39921 0.41537 0.42000 0.42285 Eigenvalues --- 0.43544 0.44095 0.45188 0.45499 0.46214 Eigenvalues --- 0.46623 0.46716 0.46934 0.47210 0.47696 Eigenvalues --- 0.48052 0.49165 0.49267 0.51457 0.51977 Eigenvalues --- 0.53050 0.53606 0.54053 0.55323 0.58990 Eigenvalues --- 0.64505 0.66483 1.22348 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-6.59955891D-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= 1.83292421D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000171 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 3.29386 0.00000 0.00000 0.00000 0.00000 3.29386 R2 3.23651 0.00000 0.00000 0.00000 0.00000 3.23651 R3 2.57216 -0.00000 0.00000 -0.00000 -0.00000 2.57216 R4 2.54597 0.00000 0.00000 0.00000 0.00000 2.54597 R5 2.66381 -0.00000 0.00000 -0.00000 -0.00000 2.66381 R6 1.84002 -0.00000 0.00000 -0.00000 -0.00000 1.84002 R7 2.56749 -0.00000 0.00000 -0.00000 -0.00000 2.56749 R8 2.55077 -0.00000 0.00000 -0.00000 -0.00000 2.55077 R9 2.73147 -0.00000 0.00000 -0.00000 -0.00000 2.73147 R10 2.50707 -0.00000 0.00000 -0.00000 -0.00000 2.50707 R11 2.56883 0.00000 0.00000 0.00000 0.00000 2.56883 R12 2.49931 0.00000 0.00000 0.00000 0.00000 2.49931 R13 2.46989 -0.00000 0.00000 -0.00000 -0.00000 2.46989 R14 2.60580 -0.00000 0.00000 -0.00000 -0.00000 2.60580 R15 2.20930 -0.00000 0.00000 -0.00000 -0.00000 2.20930 R16 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 R17 2.04447 0.00000 0.00000 0.00000 0.00000 2.04447 R18 2.93196 -0.00000 0.00000 -0.00000 -0.00000 2.93196 R19 2.06372 -0.00000 0.00000 -0.00000 -0.00000 2.06372 R20 2.06478 -0.00000 0.00000 -0.00000 -0.00000 2.06478 R21 2.95539 0.00000 0.00000 0.00000 0.00000 2.95539 R22 2.87127 0.00000 0.00000 0.00000 0.00000 2.87127 R23 2.88751 0.00000 0.00000 0.00000 0.00000 2.88751 R24 2.83495 0.00000 0.00000 0.00000 0.00000 2.83495 R25 2.06851 -0.00000 0.00000 -0.00000 -0.00000 2.06851 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06420 -0.00000 0.00000 -0.00000 -0.00000 2.06420 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59902 0.00000 0.00000 0.00000 0.00000 2.59902 R30 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R31 2.76607 -0.00000 0.00000 -0.00000 -0.00000 2.76607 R32 2.69102 0.00000 0.00000 0.00000 0.00000 2.69102 R33 2.65344 0.00000 0.00000 0.00000 0.00000 2.65344 R34 2.65215 -0.00000 0.00000 -0.00000 -0.00000 2.65215 R35 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65395 0.00000 0.00000 0.00000 0.00000 2.65395 R38 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R39 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R40 2.61713 0.00000 0.00000 0.00000 0.00000 2.61713 R41 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R42 2.04950 -0.00000 0.00000 -0.00000 -0.00000 2.04950 R43 2.63742 -0.00000 0.00000 -0.00000 -0.00000 2.63742 R44 2.63633 -0.00000 0.00000 -0.00000 -0.00000 2.63633 R45 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R46 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 R47 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62833 0.00000 0.00000 0.00000 0.00000 2.62833 R49 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R50 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R51 2.04846 0.00000 0.00000 0.00000 0.00000 2.04846 A1 1.55967 -0.00000 0.00000 -0.00000 -0.00000 1.55967 A2 1.85594 0.00000 0.00000 0.00000 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0.00000 2.09843 A59 2.08846 -0.00000 0.00000 -0.00000 -0.00000 2.08846 A60 2.09302 -0.00000 0.00000 -0.00000 -0.00000 2.09302 A61 2.08992 -0.00000 0.00000 -0.00000 -0.00000 2.08992 A62 2.10024 0.00000 0.00000 0.00000 0.00000 2.10024 A63 2.11052 0.00000 0.00000 0.00000 0.00000 2.11052 A64 2.08028 -0.00000 0.00000 0.00000 0.00000 2.08028 A65 2.09238 -0.00000 0.00000 -0.00000 -0.00000 2.09238 A66 2.10543 0.00000 0.00000 0.00000 0.00000 2.10543 A67 2.13543 -0.00000 0.00000 0.00000 0.00000 2.13543 A68 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 A69 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A70 2.08947 0.00000 0.00000 0.00000 0.00000 2.08947 A71 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A72 2.06966 0.00000 0.00000 0.00000 0.00000 2.06966 A73 2.07473 -0.00000 0.00000 -0.00000 -0.00000 2.07473 A74 2.13879 0.00000 0.00000 0.00000 0.00000 2.13879 A75 2.06226 -0.00000 0.00000 -0.00000 -0.00000 2.06226 A76 2.10037 0.00000 0.00000 0.00000 0.00000 2.10037 A77 2.12055 0.00000 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-0.00000 -3.12328 D102 0.01394 -0.00000 0.00000 -0.00000 -0.00000 0.01394 D103 -0.00621 -0.00000 0.00000 -0.00000 -0.00000 -0.00621 D104 3.13101 -0.00000 0.00000 -0.00000 -0.00000 3.13101 D105 0.00808 0.00000 0.00000 0.00000 0.00000 0.00808 D106 3.12285 0.00000 0.00000 0.00000 0.00000 3.12285 D107 -3.10853 -0.00000 0.00000 0.00000 0.00000 -3.10853 D108 0.00624 0.00000 0.00000 0.00000 0.00000 0.00624 D109 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D110 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D111 0.00518 -0.00000 0.00000 -0.00000 -0.00000 0.00518 D112 -3.13595 0.00000 0.00000 -0.00000 -0.00000 -3.13595 D113 -3.13704 0.00000 0.00000 0.00000 0.00000 -3.13704 D114 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D115 0.00408 0.00000 0.00000 -0.00000 -0.00000 0.00408 D116 3.14041 -0.00000 0.00000 -0.00000 -0.00000 3.14041 D117 -0.00413 0.00000 0.00000 0.00000 0.00000 -0.00413 D118 3.13174 0.00000 0.00000 -0.00000 -0.00000 3.13174 D119 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D120 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D121 3.11406 0.00000 0.00000 -0.00000 -0.00000 3.11406 D122 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D123 -0.02194 0.00000 0.00000 -0.00000 -0.00000 -0.02194 D124 -3.13704 -0.00000 0.00000 -0.00000 -0.00000 -3.13704 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-4.522838D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890241 8.112705 6.732097 2 9 0 -1.804530 10.942043 2.998714 3 9 0 2.390401 9.355623 -0.058857 4 8 0 1.185074 8.323517 4.462962 5 7 0 1.088224 11.287336 4.955008 6 7 0 2.376787 11.056252 5.318547 7 7 0 2.210887 12.976336 4.105505 8 7 0 -0.462408 7.304606 6.528021 9 7 0 3.546623 3.960614 12.096765 10 6 0 2.997476 12.100476 4.785227 11 6 0 1.015774 12.423744 4.230223 12 6 0 0.042951 10.324499 5.218875 13 6 0 0.055989 9.133193 4.224963 14 6 0 -1.257027 8.303434 4.407585 15 6 0 -1.268484 7.080387 3.491712 16 6 0 -1.411601 7.880968 5.838739 17 6 0 -2.156553 7.385182 8.098005 18 6 0 -0.861051 7.018908 7.816781 19 6 0 2.795867 4.482858 11.368445 20 6 0 0.074317 6.371317 8.737783 21 6 0 -0.235922 6.212516 10.097984 22 6 0 0.649513 5.594284 10.962717 23 6 0 1.880381 5.118548 10.482083 24 6 0 2.203299 5.274770 9.125650 25 6 0 1.308102 5.893853 8.269276 26 6 0 0.169222 9.636429 2.795788 27 6 0 1.243667 9.255301 1.990691 28 6 0 1.343007 9.741238 0.695732 29 6 0 0.407470 10.607259 0.150139 30 6 0 -0.664842 11.000040 0.944083 31 6 0 -0.761375 10.512778 2.236983 32 1 0 4.063976 12.235766 4.902386 33 1 0 0.080938 12.802379 3.838816 34 1 0 1.030316 7.881850 5.316816 35 1 0 -2.099528 8.952961 4.149762 36 1 0 -2.713766 7.254744 9.014452 37 1 0 -1.177016 6.586031 10.489425 38 1 0 0.400627 5.479000 12.012184 39 1 0 3.153655 4.907702 8.752909 40 1 0 1.555886 6.009167 7.219726 41 1 0 1.997107 8.584512 2.383453 42 1 0 0.520856 10.966078 -0.866169 43 1 0 -1.422436 11.682088 0.575421 44 1 0 -0.911159 10.853973 5.174667 45 1 0 0.179758 9.945149 6.234367 46 1 0 -0.405378 6.443569 3.699110 47 1 0 -2.177074 6.492938 3.641880 48 1 0 -1.227117 7.384089 2.442524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.808541 0.000000 3 F 8.691783 5.427976 0.000000 4 O 4.669219 4.235378 4.792171 0.000000 5 N 5.391151 3.509180 5.528655 3.005946 0.000000 6 N 6.197110 4.783104 5.639929 3.101620 1.358659 7 N 7.521662 4.635398 5.521204 4.777948 2.198806 8 N 2.566913 5.242924 7.465397 2.831404 4.554226 9 N 9.351618 12.655028 13.349237 9.104219 10.522798 10 C 7.372776 5.252891 5.600707 4.201675 2.082130 11 C 6.332565 3.415578 5.449695 4.110315 1.349810 12 C 3.973095 2.953585 5.856936 2.424825 1.445433 13 C 4.000923 2.870045 4.883653 1.409627 2.497761 14 C 2.847301 3.040877 5.861735 2.442811 3.834521 15 C 3.767741 3.929730 5.583071 2.916958 5.039219 16 C 1.743034 4.194081 7.170179 2.971755 4.316647 17 C 1.712686 6.227194 9.544204 5.025981 5.969407 18 C 2.547654 6.284498 8.835036 4.139655 5.496262 19 C 8.185556 11.529836 12.429460 8.064182 9.505217 20 C 3.980429 7.573540 9.573464 4.828971 6.285272 21 C 4.688851 8.673442 10.951627 6.182964 7.345568 22 C 6.063864 9.901828 11.775121 7.069821 8.288298 23 C 6.766550 10.173125 11.372086 6.854568 8.320458 24 C 6.302945 9.258511 10.052042 5.663242 7.401932 25 C 4.991223 7.934200 9.083668 4.517349 6.334223 26 C 5.213116 2.375185 3.627877 2.352692 2.869197 27 C 6.393407 3.626667 2.350683 2.642683 3.597292 28 C 7.550511 4.080766 1.347271 4.028262 4.538366 29 C 7.773022 3.622072 2.354207 4.941718 4.900275 30 C 6.840337 2.350268 3.611718 4.792543 4.386719 31 C 5.522542 1.361130 4.067380 3.679199 3.377664 32 H 8.289065 6.303733 5.975785 4.877177 3.123681 33 H 6.260352 2.778779 5.692592 4.654983 2.134447 34 H 4.174576 4.772288 5.737569 0.973697 3.425141 35 H 2.828376 2.316977 6.167177 3.359003 4.032306 36 H 2.444665 7.114210 10.620318 6.087634 6.869935 37 H 4.402657 8.687886 11.474466 6.701984 7.606797 38 H 6.756147 10.768017 12.833450 8.105393 9.165876 39 H 7.133330 9.700909 9.900191 5.826385 7.706477 40 H 4.942742 7.310445 8.054375 3.618490 5.762528 41 H 6.558923 4.515412 2.591172 2.247637 3.839821 42 H 8.804031 4.510578 2.596251 5.985311 5.857577 43 H 7.266334 2.562423 4.511372 5.761256 5.063598 44 H 3.722486 2.353856 6.366721 3.362131 2.057568 45 H 3.609775 3.924366 6.696205 2.603502 2.064833 46 H 4.261405 4.762819 5.515320 2.578219 5.222088 47 H 3.561136 4.510763 6.538520 3.915256 5.947497 48 H 4.658036 3.647162 4.819782 3.283802 5.187362 6 7 8 9 10 6 N 0.000000 7 N 2.277217 0.000000 8 N 4.857850 6.721876 0.000000 9 N 9.882350 12.121373 7.633186 0.000000 10 C 1.326683 1.359366 6.165103 10.955250 0.000000 11 C 2.215139 1.322576 5.802627 11.828452 2.083189 12 C 2.447895 3.601636 3.330016 10.004005 3.474387 13 C 3.206273 4.407676 2.986058 10.045167 4.215568 14 C 4.648921 5.826980 2.474940 10.052793 5.714975 15 C 5.694983 6.873499 3.149477 10.342398 6.713635 16 C 4.970403 6.487626 1.307008 8.894721 6.193068 17 C 6.461681 8.140983 2.311162 7.761699 7.731268 18 C 5.746731 7.661679 1.378928 6.862873 7.064056 19 C 8.943512 11.190696 6.481383 1.169113 10.070129 20 C 6.240286 8.345610 2.458078 5.399182 7.549226 21 C 7.289105 9.361942 3.740133 4.834650 8.564364 22 C 8.041967 10.195781 4.881404 3.513999 9.273879 23 C 7.884469 10.124960 5.089412 2.593140 9.080164 24 C 6.924570 9.193260 4.239564 3.515545 8.127745 25 C 6.041462 8.265203 2.856029 4.837154 7.315378 26 C 3.640543 4.127800 4.445888 11.407450 4.245988 27 C 3.949939 4.387945 5.225253 11.639161 4.356639 28 C 4.916135 4.779710 6.573606 12.971319 5.002724 29 C 5.549076 4.950733 7.234749 14.026905 5.515602 30 C 5.328283 4.708519 6.699073 13.844576 5.420140 31 C 4.431643 4.288919 5.366075 12.597818 4.810747 32 H 2.100249 2.148813 6.888191 10.977472 1.081411 33 H 3.241833 2.153617 6.144311 12.584971 3.145561 34 H 3.448161 5.367942 2.007101 8.226519 4.684987 35 H 5.082056 5.896540 3.324658 10.952508 6.024128 36 H 7.350164 9.004809 3.354614 7.716503 8.601496 37 H 7.703920 9.647193 4.088977 5.638185 8.965119 38 H 8.933964 11.045481 5.844117 3.494273 10.139845 39 H 7.085410 9.358954 4.875570 3.497539 8.216014 40 H 5.455404 7.659559 2.496023 5.652001 6.716324 41 H 3.855961 4.722211 4.986464 10.868757 4.373929 42 H 6.457811 5.622711 8.309466 15.042256 6.273658 43 H 6.109256 5.228538 7.451003 14.732756 6.118263 44 H 3.297304 3.923609 3.825043 10.738048 4.121027 45 H 2.626826 4.224410 2.733327 9.028741 3.832098 46 H 5.624932 7.048904 2.957596 9.607497 6.690266 47 H 6.661283 7.842423 3.453793 10.519432 7.715419 48 H 5.894440 6.771898 4.157209 11.301025 6.751278 11 12 13 14 15 11 C 0.000000 12 C 2.516078 0.000000 13 C 3.427673 1.551529 0.000000 14 C 4.708932 2.536304 1.563925 0.000000 15 C 5.857875 3.902207 2.550666 1.528005 0.000000 16 C 5.395951 2.910462 2.515186 1.500191 2.483938 17 C 7.100036 4.665489 4.790756 3.907881 4.701011 18 C 6.752639 4.300380 4.267590 3.664618 4.344653 19 C 10.825000 8.917428 8.953317 8.914949 9.236289 20 C 7.605019 5.292574 5.290921 4.925055 5.461424 21 C 8.635782 6.386852 6.565665 6.147783 6.742568 22 C 9.596987 7.465559 7.633707 7.344668 7.855135 23 C 9.653973 7.627544 7.654889 7.542304 7.913877 24 C 8.745470 6.740160 6.596598 6.588384 6.859649 25 C 7.683677 5.525955 5.330815 5.224809 5.556238 26 C 3.247057 2.522050 1.519411 2.531591 3.014077 27 C 3.886705 3.606394 2.533270 3.605676 3.646123 28 C 4.449218 4.742274 3.805470 4.754504 4.660206 29 C 4.507408 5.089687 4.347482 5.118985 5.139432 30 C 3.956023 4.385336 3.843031 4.429245 4.713648 31 C 3.283756 3.094199 2.554095 3.136620 3.689555 32 H 3.127086 4.463378 5.113591 6.634842 7.550037 33 H 1.081888 2.836529 3.689533 4.728018 5.889195 34 H 4.670085 2.636477 1.925439 2.497273 3.042668 35 H 4.664538 2.759408 2.164346 1.094608 2.151790 36 H 7.969748 5.606183 5.842887 4.944195 5.711383 37 H 8.835431 6.575953 6.873996 6.320178 7.015750 38 H 10.448291 8.351995 8.608874 8.279805 8.828862 39 H 9.028627 7.176877 6.924782 7.061654 7.208056 40 H 7.097581 4.991439 4.580157 4.591762 4.798195 41 H 4.371873 3.858225 2.731327 3.842591 3.762276 42 H 5.323809 6.137408 5.430947 6.169523 6.106673 43 H 4.455614 5.054906 4.690604 5.111570 5.450147 44 H 2.658802 1.092074 2.190525 2.685757 4.147285 45 H 3.295293 1.092633 2.170783 2.845472 4.222135 46 H 6.169623 4.191932 2.779111 2.164795 1.092476 47 H 6.761278 4.700668 3.506779 2.170411 1.092328 48 H 5.798668 4.238774 2.807635 2.169690 1.093042 16 17 18 19 20 16 C 0.000000 17 C 2.430029 0.000000 18 C 2.226860 1.375343 0.000000 19 C 7.734830 6.606491 5.693761 0.000000 20 C 3.590467 2.532592 1.463739 4.230070 0.000000 21 C 4.723042 3.010629 2.498988 3.714503 1.404142 22 C 5.977648 4.391799 3.769386 2.450860 2.425895 23 C 6.326828 5.207523 4.269736 1.424028 2.806043 24 C 5.537468 4.951586 3.761036 2.451202 2.425988 25 C 4.153664 3.775875 2.485101 3.716073 1.403459 26 C 3.852297 6.212154 5.755281 10.341616 6.780654 27 C 4.873059 7.235892 6.585941 10.636156 7.430208 28 C 6.123642 8.520069 7.935887 11.986166 8.811386 29 C 6.565200 8.951233 8.559370 13.002427 9.581327 30 C 5.851830 8.152975 7.944929 12.771746 9.094679 31 C 4.507977 6.788222 6.584164 11.506411 7.753095 32 H 7.058538 8.510883 7.743720 10.174754 8.063461 33 H 5.517938 7.245211 7.082378 11.544721 8.084459 34 H 2.497071 4.258853 3.251426 7.161881 3.859878 35 H 2.115433 4.248507 4.326826 9.800822 5.695650 36 H 3.488975 1.080451 2.218690 6.601567 2.937754 37 H 4.833299 2.705000 2.725847 4.580373 2.163374 38 H 6.867681 5.049108 4.643765 2.672802 3.409459 39 H 6.178532 5.896195 4.631565 2.673861 3.409504 40 H 3.770510 4.055490 2.686566 4.591191 2.151905 41 H 4.904413 7.165709 6.335712 9.909171 6.998061 42 H 7.629422 10.017372 9.637606 14.031878 10.655849 43 H 6.492391 8.694343 8.631205 13.642300 9.852345 44 H 3.087101 4.704192 4.657360 9.627878 5.810436 45 H 2.636244 3.935089 3.485714 7.939736 4.364686 46 H 2.767058 4.827373 4.182567 8.538797 5.061971 47 H 2.709015 4.544620 4.408895 9.405868 5.572412 48 H 3.437324 5.731345 5.399074 10.211445 6.507666 21 22 23 24 25 21 C 0.000000 22 C 1.383463 0.000000 23 C 2.413097 1.404410 0.000000 24 C 2.788297 2.427170 1.403065 0.000000 25 C 2.414484 2.788926 2.413527 1.384925 0.000000 26 C 8.075234 9.125150 9.078461 7.951647 6.727779 27 C 8.784983 9.708415 9.466883 8.226370 7.122087 28 C 10.165985 11.094555 10.836545 9.578777 8.494832 29 C 10.894372 11.920585 11.791712 10.593405 9.431210 30 C 10.339162 11.459615 11.491021 10.389562 9.144622 31 C 8.975728 10.115366 10.200895 9.147664 7.874374 32 H 9.042285 9.617456 9.303542 8.351859 7.690946 33 H 9.094167 10.150363 10.315631 9.440335 8.298352 34 H 5.220116 6.103620 5.919327 4.762350 3.570199 35 H 6.809142 8.078014 8.404802 7.536768 6.159585 36 H 2.898274 4.226643 5.274795 5.301904 4.310770 37 H 1.085540 2.131614 3.391347 3.873734 3.403526 38 H 2.146485 1.084719 2.158890 3.409312 3.873625 39 H 3.873113 3.409600 2.157713 1.084828 2.147663 40 H 3.396513 3.873451 3.397274 2.142668 1.084550 41 H 8.374173 9.184838 8.809900 7.513596 6.508248 42 H 11.974211 12.992123 12.838409 11.621448 10.478721 43 H 11.045508 12.216802 12.334124 11.283000 10.007743 44 H 6.799862 7.975058 8.297979 7.512498 6.253361 45 H 5.388217 6.442670 6.650660 5.853774 4.671939 46 H 6.405286 7.388780 7.279361 6.133402 4.911682 47 H 6.747443 7.898850 8.070951 7.123435 5.823929 48 H 7.807760 8.906112 8.911999 7.802638 6.526805 26 27 28 29 30 26 C 0.000000 27 C 1.395662 0.000000 28 C 2.408110 1.386695 0.000000 29 C 2.828203 2.432005 1.386684 0.000000 30 C 2.446203 2.789607 2.382796 1.390855 0.000000 31 C 1.395084 2.379517 2.720138 2.393751 1.385039 32 H 5.134531 5.031430 5.596631 6.213366 6.289427 33 H 3.334507 4.165245 4.565346 4.304824 3.490572 34 H 3.189924 3.604857 4.990943 5.874550 5.631826 35 H 2.729029 3.991234 4.939914 5.001872 4.065124 36 H 7.256434 8.306427 9.583380 9.977851 9.129961 37 H 8.385067 9.231099 10.593502 11.206324 10.528977 38 H 10.113343 10.742508 12.129173 12.923126 12.414506 39 H 8.170373 8.263006 9.568679 10.678677 10.614861 40 H 5.886519 6.162603 7.519054 8.511191 8.320105 41 H 2.148887 1.082540 2.148084 3.406779 3.872020 42 H 3.911718 3.407471 2.148418 1.083738 2.164265 43 H 3.412935 3.873034 3.380688 2.164412 1.083997 44 H 2.882482 4.163740 5.136176 5.200532 4.240265 45 H 3.452426 4.429061 5.663145 6.124383 5.460151 46 H 3.367568 3.680201 4.790799 5.531025 5.330940 47 H 4.012793 4.696652 5.623363 5.983290 5.466162 48 H 2.673499 3.132149 3.900381 4.279688 3.954312 31 32 33 34 35 31 C 0.000000 32 H 5.775557 0.000000 33 H 2.918498 4.161348 0.000000 34 H 4.429143 5.322727 5.224691 0.000000 35 H 2.807562 7.023676 4.434990 3.507879 0.000000 36 H 7.769215 9.362556 8.085408 5.299427 5.189070 37 H 9.148492 9.518535 9.189996 5.771252 6.829694 38 H 11.056388 10.470111 10.978980 7.141299 8.951919 39 H 9.444661 8.328009 9.793662 5.016060 8.071494 40 H 7.104924 7.101487 7.730055 2.721073 5.608267 41 H 3.368811 4.893733 4.855943 3.167497 4.476385 42 H 3.388089 6.887817 5.069754 6.928298 6.006547 43 H 2.136604 7.009272 3.763633 6.552757 4.547801 44 H 2.961222 5.170634 2.562233 3.552893 2.465055 45 H 4.145722 4.701941 3.729905 2.412996 3.244250 46 H 4.338550 7.414347 6.378909 2.597468 3.061091 47 H 4.487433 8.574359 6.704210 3.875801 2.513100 48 H 3.169836 7.588501 5.746173 3.688540 2.477322 36 37 38 39 40 36 H 0.000000 37 H 2.232560 0.000000 38 H 4.673233 2.456271 0.000000 39 H 6.324843 4.958527 4.304465 0.000000 40 H 4.796085 4.300286 4.958160 2.473204 0.000000 41 H 8.242012 8.931728 10.242334 7.444898 5.496964 42 H 11.039178 12.288901 13.999087 11.668856 9.540648 43 H 9.616972 11.149776 13.137785 11.563054 9.230343 44 H 5.563074 6.821485 8.795610 8.042678 5.808677 45 H 4.831111 5.588383 7.306054 6.368908 4.284462 46 H 5.851455 6.835503 8.407570 6.369183 4.053394 47 H 5.452790 6.920813 8.816722 7.553294 5.193266 48 H 6.739221 8.086533 9.892285 8.071221 5.697120 41 42 43 44 45 41 H 0.000000 42 H 4.290830 0.000000 43 H 4.955525 2.523338 0.000000 44 H 4.625943 6.209262 4.701089 0.000000 45 H 4.470305 7.181661 6.132508 1.771730 0.000000 46 H 3.476568 6.492516 6.183358 4.678114 4.362450 47 H 4.835505 6.900023 6.074531 4.792765 4.918679 48 H 3.440949 5.180107 4.690098 4.427701 4.787108 46 47 48 46 H 0.000000 47 H 1.773307 0.000000 48 H 1.771677 1.770600 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): 0.2419949 0.0696856 0.0645652 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 3124.6378691507 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-12668.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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2027. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1275 225. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2027. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1275 225. Error on total polarization charges = 0.00862 SCF Done: E(RM06L) = -1795.28593495 A.U. after 3 cycles NFock= 3 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 0.000000611 -0.000000472 0.000001438 2 9 -0.000001364 0.000000110 0.000001306 3 9 -0.000002608 0.000000900 -0.000000837 4 8 -0.000000407 0.000000193 -0.000000433 5 7 -0.000000469 0.000000108 0.000000006 6 7 -0.000000326 0.000000205 -0.000000601 7 7 -0.000001031 0.000000309 -0.000000310 8 7 0.000000604 -0.000000189 0.000000195 9 7 0.000003547 -0.000000580 -0.000001997 10 6 -0.000000641 0.000000395 -0.000000768 11 6 -0.000000937 0.000000266 0.000000215 12 6 -0.000000297 0.000000021 0.000000348 13 6 -0.000000646 0.000000116 0.000000217 14 6 -0.000000476 -0.000000004 0.000000704 15 6 -0.000000769 0.000000103 0.000000555 16 6 0.000000273 -0.000000224 0.000000696 17 6 0.000001306 -0.000000559 0.000001003 18 6 0.000001208 -0.000000436 0.000000368 19 6 0.000002772 -0.000000333 -0.000001958 20 6 0.000001721 -0.000000452 -0.000000142 21 6 0.000002376 -0.000000677 0.000000009 22 6 0.000002970 -0.000000742 -0.000000576 23 6 0.000002734 -0.000000558 -0.000001053 24 6 0.000001962 -0.000000319 -0.000001093 25 6 0.000001587 -0.000000302 -0.000000745 26 6 -0.000001349 0.000000326 0.000000253 27 6 -0.000001630 0.000000515 -0.000000344 28 6 -0.000002326 0.000000732 -0.000000326 29 6 -0.000002647 0.000000687 0.000000249 30 6 -0.000002291 0.000000477 0.000000780 31 6 -0.000001685 0.000000342 0.000000721 32 1 -0.000000627 0.000000420 -0.000001243 33 1 -0.000001138 0.000000185 0.000000668 34 1 -0.000000008 0.000000081 -0.000000399 35 1 -0.000000647 -0.000000057 0.000001171 36 1 0.000001757 -0.000000743 0.000001228 37 1 0.000002482 -0.000000783 0.000000444 38 1 0.000003288 -0.000000820 -0.000000468 39 1 0.000001812 -0.000000136 -0.000001762 40 1 0.000001044 -0.000000107 -0.000000902 41 1 -0.000001406 0.000000540 -0.000000747 42 1 -0.000003135 0.000000824 0.000000241 43 1 -0.000002531 0.000000452 0.000001217 44 1 -0.000000365 -0.000000077 0.000000874 45 1 0.000000225 -0.000000127 0.000000265 46 1 -0.000000605 0.000000149 0.000000073 47 1 -0.000000642 -0.000000003 0.000000893 48 1 -0.000001277 0.000000244 0.000000565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003547 RMS 0.000001131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000389 RMS 0.000000032 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 10 11 12 13 14 15 16 17 18 20 19 21 22 23 24 25 26 27 28 29 30 31 32 33 44 Trust test= 0.00D+00 RLast= 5.91D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 0 0 0 0 1 1 ITU= 1 -1 0 -1 -1 1 1 1 -1 1 1 -1 1 1 1 1 1 1 0 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00184 0.00252 0.00317 0.00362 0.00630 Eigenvalues --- 0.00787 0.01017 0.01139 0.01358 0.01632 Eigenvalues --- 0.01647 0.01822 0.01920 0.02015 0.02048 Eigenvalues --- 0.02051 0.02122 0.02131 0.02155 0.02175 Eigenvalues --- 0.02186 0.02197 0.02210 0.02214 0.02231 Eigenvalues --- 0.02235 0.02247 0.02260 0.02266 0.02368 Eigenvalues --- 0.02468 0.02505 0.03543 0.04044 0.04357 Eigenvalues --- 0.04662 0.04998 0.05185 0.05467 0.05563 Eigenvalues --- 0.05633 0.05997 0.06103 0.06804 0.07299 Eigenvalues --- 0.07712 0.07932 0.08781 0.09766 0.12501 Eigenvalues --- 0.15312 0.15653 0.15768 0.15974 0.15993 Eigenvalues --- 0.16000 0.16002 0.16006 0.16009 0.16017 Eigenvalues --- 0.16026 0.16056 0.16124 0.16457 0.16746 Eigenvalues --- 0.19014 0.19752 0.20178 0.22031 0.22400 Eigenvalues --- 0.22879 0.23111 0.23521 0.23764 0.24033 Eigenvalues --- 0.24104 0.24607 0.24741 0.24985 0.25020 Eigenvalues --- 0.25087 0.25383 0.25555 0.25996 0.26358 Eigenvalues --- 0.29481 0.29644 0.30357 0.30540 0.32390 Eigenvalues --- 0.33234 0.33801 0.34392 0.34496 0.34551 Eigenvalues --- 0.34631 0.34779 0.35194 0.35296 0.35395 Eigenvalues --- 0.35445 0.35470 0.35506 0.35542 0.35646 Eigenvalues --- 0.35864 0.35969 0.36350 0.36772 0.37929 Eigenvalues --- 0.38871 0.39865 0.41532 0.42078 0.42285 Eigenvalues --- 0.43445 0.44123 0.45187 0.45576 0.46187 Eigenvalues --- 0.46624 0.46719 0.46933 0.47211 0.47713 Eigenvalues --- 0.48064 0.49151 0.49263 0.51452 0.51971 Eigenvalues --- 0.53031 0.53620 0.54038 0.55325 0.58987 Eigenvalues --- 0.64437 0.66452 1.22334 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-5.98078163D-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= 1.83625091D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000168 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 3.29386 0.00000 0.00000 0.00000 0.00000 3.29386 R2 3.23651 -0.00000 0.00000 -0.00000 -0.00000 3.23651 R3 2.57216 0.00000 0.00000 0.00000 0.00000 2.57216 R4 2.54597 0.00000 0.00000 0.00000 0.00000 2.54597 R5 2.66381 0.00000 0.00000 0.00000 0.00000 2.66381 R6 1.84002 0.00000 0.00000 0.00000 0.00000 1.84002 R7 2.56749 -0.00000 0.00000 -0.00000 -0.00000 2.56749 R8 2.55077 0.00000 0.00000 0.00000 0.00000 2.55077 R9 2.73147 0.00000 0.00000 0.00000 0.00000 2.73147 R10 2.50707 0.00000 0.00000 0.00000 0.00000 2.50707 R11 2.56883 -0.00000 0.00000 -0.00000 -0.00000 2.56883 R12 2.49931 -0.00000 0.00000 -0.00000 -0.00000 2.49931 R13 2.46989 -0.00000 0.00000 0.00000 0.00000 2.46989 R14 2.60580 0.00000 0.00000 0.00000 0.00000 2.60580 R15 2.20930 0.00000 0.00000 0.00000 0.00000 2.20930 R16 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 R17 2.04447 -0.00000 0.00000 -0.00000 -0.00000 2.04447 R18 2.93196 0.00000 0.00000 0.00000 0.00000 2.93196 R19 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 R20 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 R21 2.95539 -0.00000 0.00000 -0.00000 -0.00000 2.95539 R22 2.87127 -0.00000 0.00000 -0.00000 -0.00000 2.87127 R23 2.88751 0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83495 -0.00000 0.00000 -0.00000 -0.00000 2.83495 R25 2.06851 0.00000 0.00000 0.00000 0.00000 2.06851 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06420 -0.00000 0.00000 -0.00000 -0.00000 2.06420 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59902 0.00000 0.00000 0.00000 0.00000 2.59902 R30 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R31 2.76607 0.00000 0.00000 0.00000 0.00000 2.76607 R32 2.69102 -0.00000 0.00000 -0.00000 -0.00000 2.69102 R33 2.65344 -0.00000 0.00000 -0.00000 -0.00000 2.65344 R34 2.65215 -0.00000 0.00000 -0.00000 -0.00000 2.65215 R35 2.61437 -0.00000 0.00000 -0.00000 -0.00000 2.61437 R36 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65395 -0.00000 0.00000 -0.00000 -0.00000 2.65395 R38 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R39 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R40 2.61713 -0.00000 0.00000 -0.00000 -0.00000 2.61713 R41 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R42 2.04950 0.00000 0.00000 0.00000 0.00000 2.04950 R43 2.63742 0.00000 0.00000 0.00000 0.00000 2.63742 R44 2.63633 0.00000 0.00000 0.00000 0.00000 2.63633 R45 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R46 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 R47 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R48 2.62833 -0.00000 0.00000 -0.00000 -0.00000 2.62833 R49 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R50 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R51 2.04846 -0.00000 0.00000 -0.00000 -0.00000 2.04846 A1 1.55967 0.00000 0.00000 0.00000 0.00000 1.55967 A2 1.85594 -0.00000 0.00000 -0.00000 -0.00000 1.85594 A3 1.91534 -0.00000 0.00000 -0.00000 -0.00000 1.91534 A4 2.12199 0.00000 0.00000 0.00000 0.00000 2.12199 A5 2.23956 -0.00000 0.00000 -0.00000 -0.00000 2.23956 A6 1.77448 -0.00000 0.00000 0.00000 0.00000 1.77448 A7 1.77881 0.00000 0.00000 -0.00000 -0.00000 1.77881 A8 1.95444 0.00000 0.00000 -0.00000 -0.00000 1.95444 A9 2.02353 0.00000 0.00000 0.00000 0.00000 2.02353 A10 2.11334 -0.00000 0.00000 -0.00000 -0.00000 2.11334 A11 2.14627 -0.00000 0.00000 -0.00000 -0.00000 2.14627 A12 1.93253 0.00000 0.00000 0.00000 0.00000 1.93253 A13 2.13564 0.00000 0.00000 0.00000 0.00000 2.13564 A14 2.21488 -0.00000 0.00000 -0.00000 -0.00000 2.21488 A15 1.96974 0.00000 0.00000 0.00000 0.00000 1.96974 A16 1.87701 -0.00000 0.00000 -0.00000 -0.00000 1.87701 A17 1.88640 0.00000 0.00000 0.00000 0.00000 1.88640 A18 1.93230 0.00000 0.00000 0.00000 0.00000 1.93230 A19 1.90471 -0.00000 0.00000 -0.00000 -0.00000 1.90471 A20 1.89161 0.00000 0.00000 -0.00000 -0.00000 1.89161 A21 1.91729 0.00000 0.00000 0.00000 0.00000 1.91729 A22 1.92624 0.00000 0.00000 0.00000 0.00000 1.92624 A23 1.86435 -0.00000 0.00000 -0.00000 -0.00000 1.86435 A24 1.90236 -0.00000 0.00000 -0.00000 -0.00000 1.90236 A25 1.92717 0.00000 0.00000 0.00000 0.00000 1.92717 A26 1.92637 -0.00000 0.00000 -0.00000 -0.00000 1.92637 A27 1.94011 -0.00000 0.00000 -0.00000 -0.00000 1.94011 A28 1.92550 -0.00000 0.00000 -0.00000 -0.00000 1.92550 A29 1.87954 0.00000 0.00000 -0.00000 -0.00000 1.87954 A30 1.92371 0.00000 0.00000 0.00000 0.00000 1.92371 A31 1.90499 0.00000 0.00000 0.00000 0.00000 1.90499 A32 1.88862 -0.00000 0.00000 0.00000 0.00000 1.88862 A33 1.92502 0.00000 0.00000 0.00000 0.00000 1.92502 A34 1.93296 -0.00000 0.00000 -0.00000 -0.00000 1.93296 A35 1.93121 -0.00000 0.00000 -0.00000 -0.00000 1.93121 A36 1.89396 -0.00000 0.00000 -0.00000 -0.00000 1.89396 A37 1.89050 0.00000 0.00000 -0.00000 -0.00000 1.89050 A38 1.88901 0.00000 0.00000 0.00000 0.00000 1.88901 A39 1.98713 -0.00000 0.00000 -0.00000 -0.00000 1.98713 A40 2.13994 -0.00000 0.00000 -0.00000 -0.00000 2.13994 A41 2.15611 0.00000 0.00000 0.00000 0.00000 2.15611 A42 1.93218 0.00000 0.00000 0.00000 0.00000 1.93218 A43 2.10229 -0.00000 0.00000 0.00000 0.00000 2.10229 A44 2.24858 -0.00000 0.00000 -0.00000 -0.00000 2.24858 A45 1.99132 -0.00000 0.00000 -0.00000 -0.00000 1.99132 A46 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A47 2.20321 0.00000 0.00000 0.00000 0.00000 2.20321 A48 2.11574 0.00000 0.00000 0.00000 0.00000 2.11574 A49 2.09698 0.00000 0.00000 0.00000 0.00000 2.09698 A50 2.07047 -0.00000 0.00000 -0.00000 -0.00000 2.07047 A51 2.11136 -0.00000 0.00000 -0.00000 -0.00000 2.11136 A52 2.09664 0.00000 0.00000 -0.00000 -0.00000 2.09664 A53 2.07513 0.00000 0.00000 0.00000 0.00000 2.07513 A54 2.09254 0.00000 0.00000 0.00000 0.00000 2.09254 A55 2.10062 -0.00000 0.00000 -0.00000 -0.00000 2.10062 A56 2.09002 0.00000 0.00000 0.00000 0.00000 2.09002 A57 2.09629 -0.00000 0.00000 -0.00000 -0.00000 2.09629 A58 2.09843 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.12055 A78 2.07972 0.00000 0.00000 0.00000 0.00000 2.07972 A79 2.12043 -0.00000 0.00000 -0.00000 -0.00000 2.12043 A80 2.08302 -0.00000 0.00000 0.00000 0.00000 2.08302 A81 2.07735 -0.00000 0.00000 -0.00000 -0.00000 2.07735 A82 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 A83 2.15125 -0.00000 0.00000 -0.00000 -0.00000 2.15125 A84 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 A85 3.14217 -0.00000 0.00000 -0.00000 -0.00000 3.14217 D1 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D2 3.13717 0.00000 0.00000 0.00000 0.00000 3.13717 D3 0.00456 -0.00000 0.00000 -0.00000 -0.00000 0.00456 D4 -3.12094 -0.00000 0.00000 0.00000 0.00000 -3.12094 D5 1.21981 0.00000 0.00000 0.00000 0.00000 1.21981 D6 -0.87829 -0.00000 0.00000 0.00000 0.00000 -0.87828 D7 -2.97286 0.00000 0.00000 0.00000 0.00000 -2.97286 D8 0.01036 -0.00000 0.00000 -0.00000 -0.00000 0.01036 D9 3.04110 -0.00000 0.00000 -0.00000 -0.00000 3.04110 D10 -0.01284 0.00000 0.00000 0.00000 0.00000 -0.01284 D11 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0.00000 0.00000 0.00000 0.00000 3.11406 D122 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D123 -0.02194 0.00000 0.00000 0.00000 0.00000 -0.02194 D124 -3.13704 0.00000 0.00000 -0.00000 -0.00000 -3.13704 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.898917D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890240 8.112706 6.732097 2 9 0 -1.804529 10.942043 2.998715 3 9 0 2.390401 9.355622 -0.058857 4 8 0 1.185074 8.323517 4.462962 5 7 0 1.088223 11.287337 4.955008 6 7 0 2.376787 11.056254 5.318544 7 7 0 2.210884 12.976338 4.105503 8 7 0 -0.462408 7.304605 6.528021 9 7 0 3.546622 3.960612 12.096765 10 6 0 2.997475 12.100478 4.785224 11 6 0 1.015772 12.423746 4.230223 12 6 0 0.042952 10.324498 5.218876 13 6 0 0.055990 9.133193 4.224963 14 6 0 -1.257026 8.303434 4.407585 15 6 0 -1.268483 7.080387 3.491712 16 6 0 -1.411600 7.880968 5.838739 17 6 0 -2.156553 7.385183 8.098005 18 6 0 -0.861051 7.018908 7.816781 19 6 0 2.795865 4.482856 11.368445 20 6 0 0.074317 6.371316 8.737783 21 6 0 -0.235922 6.212516 10.097985 22 6 0 0.649513 5.594284 10.962718 23 6 0 1.880380 5.118546 10.482083 24 6 0 2.203297 5.274768 9.125650 25 6 0 1.308102 5.893851 8.269276 26 6 0 0.169223 9.636429 2.795788 27 6 0 1.243667 9.255300 1.990691 28 6 0 1.343007 9.741237 0.695732 29 6 0 0.407471 10.607259 0.150140 30 6 0 -0.664841 11.000041 0.944084 31 6 0 -0.761374 10.512779 2.236984 32 1 0 4.063974 12.235769 4.902381 33 1 0 0.080935 12.802380 3.838819 34 1 0 1.030317 7.881850 5.316816 35 1 0 -2.099527 8.952961 4.149762 36 1 0 -2.713765 7.254746 9.014453 37 1 0 -1.177015 6.586033 10.489426 38 1 0 0.400627 5.479002 12.012184 39 1 0 3.153653 4.907698 8.752909 40 1 0 1.555885 6.009164 7.219726 41 1 0 1.997107 8.584511 2.383453 42 1 0 0.520856 10.966078 -0.866168 43 1 0 -1.422435 11.682089 0.575422 44 1 0 -0.911159 10.853972 5.174669 45 1 0 0.179760 9.945148 6.234367 46 1 0 -0.405377 6.443569 3.699111 47 1 0 -2.177073 6.492938 3.641880 48 1 0 -1.227116 7.384089 2.442524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.808540 0.000000 3 F 8.691782 5.427976 0.000000 4 O 4.669219 4.235378 4.792171 0.000000 5 N 5.391150 3.509178 5.528656 3.005947 0.000000 6 N 6.197111 4.783102 5.639928 3.101621 1.358659 7 N 7.521660 4.635394 5.521206 4.777950 2.198806 8 N 2.566913 5.242924 7.465397 2.831404 4.554227 9 N 9.351617 12.655027 13.349237 9.104219 10.522800 10 C 7.372775 5.252888 5.600706 4.201676 2.082130 11 C 6.332563 3.415575 5.449698 4.110317 1.349810 12 C 3.973094 2.953584 5.856937 2.424825 1.445433 13 C 4.000923 2.870045 4.883653 1.409627 2.497761 14 C 2.847301 3.040877 5.861735 2.442811 3.834520 15 C 3.767741 3.929731 5.583070 2.916958 5.039219 16 C 1.743034 4.194080 7.170179 2.971756 4.316648 17 C 1.712686 6.227194 9.544204 5.025981 5.969406 18 C 2.547654 6.284498 8.835036 4.139655 5.496263 19 C 8.185556 11.529836 12.429460 8.064181 9.505218 20 C 3.980429 7.573540 9.573464 4.828972 6.285273 21 C 4.688851 8.673441 10.951627 6.182964 7.345568 22 C 6.063864 9.901828 11.775121 7.069821 8.288298 23 C 6.766550 10.173125 11.372087 6.854568 8.320459 24 C 6.302945 9.258511 10.052043 5.663243 7.401935 25 C 4.991223 7.934201 9.083669 4.517349 6.334226 26 C 5.213115 2.375185 3.627877 2.352692 2.869197 27 C 6.393406 3.626667 2.350683 2.642683 3.597292 28 C 7.550510 4.080766 1.347271 4.028262 4.538367 29 C 7.773021 3.622072 2.354207 4.941718 4.900275 30 C 6.840336 2.350268 3.611718 4.792543 4.386717 31 C 5.522541 1.361130 4.067381 3.679199 3.377663 32 H 8.289065 6.303729 5.975782 4.877178 3.123681 33 H 6.260349 2.778777 5.692597 4.654985 2.134447 34 H 4.174576 4.772288 5.737569 0.973697 3.425142 35 H 2.828376 2.316977 6.167177 3.359003 4.032305 36 H 2.444665 7.114209 10.620318 6.087634 6.869935 37 H 4.402657 8.687885 11.474466 6.701984 7.606796 38 H 6.756147 10.768016 12.833450 8.105392 9.165876 39 H 7.133330 9.700909 9.900192 5.826386 7.706481 40 H 4.942742 7.310446 8.054376 3.618492 5.762532 41 H 6.558923 4.515412 2.591172 2.247637 3.839822 42 H 8.804030 4.510578 2.596251 5.985310 5.857577 43 H 7.266333 2.562423 4.511372 5.761256 5.063596 44 H 3.722483 2.353857 6.366722 3.362131 2.057568 45 H 3.609775 3.924366 6.696205 2.603502 2.064834 46 H 4.261405 4.762820 5.515320 2.578218 5.222089 47 H 3.561137 4.510764 6.538519 3.915256 5.947497 48 H 4.658036 3.647163 4.819780 3.283802 5.187361 6 7 8 9 10 6 N 0.000000 7 N 2.277217 0.000000 8 N 4.857852 6.721877 0.000000 9 N 9.882354 12.121377 7.633186 0.000000 10 C 1.326683 1.359366 6.165105 10.955255 0.000000 11 C 2.215139 1.322576 5.802627 11.828453 2.083188 12 C 2.447895 3.601636 3.330016 10.004005 3.474387 13 C 3.206273 4.407676 2.986058 10.045167 4.215567 14 C 4.648921 5.826980 2.474940 10.052792 5.714975 15 C 5.694983 6.873498 3.149477 10.342397 6.713634 16 C 4.970404 6.487626 1.307008 8.894720 6.193068 17 C 6.461682 8.140982 2.311162 7.761699 7.731269 18 C 5.746734 7.661680 1.378928 6.862872 7.064058 19 C 8.943516 11.190699 6.481382 1.169113 10.070134 20 C 6.240289 8.345612 2.458078 5.399181 7.549229 21 C 7.289108 9.361943 3.740133 4.834649 8.564366 22 C 8.041970 10.195783 4.881404 3.513998 9.273883 23 C 7.884473 10.124963 5.089412 2.593140 9.080169 24 C 6.924575 9.193265 4.239564 3.515544 8.127751 25 C 6.041466 8.265207 2.856029 4.837154 7.315383 26 C 3.640541 4.127799 4.445888 11.407449 4.245987 27 C 3.949937 4.387945 5.225253 11.639161 4.356638 28 C 4.916133 4.779710 6.573606 12.971319 5.002722 29 C 5.549073 4.950731 7.234748 14.026905 5.515599 30 C 5.328280 4.708516 6.699073 13.844576 5.420137 31 C 4.431640 4.288917 5.366075 12.597817 4.810744 32 H 2.100249 2.148813 6.888194 10.977479 1.081411 33 H 3.241833 2.153617 6.144311 12.584972 3.145561 34 H 3.448163 5.367944 2.007102 8.226519 4.684989 35 H 5.082055 5.896539 3.324659 10.952507 6.024127 36 H 7.350165 9.004808 3.354614 7.716503 8.601497 37 H 7.703921 9.647192 4.088977 5.638184 8.965120 38 H 8.933967 11.045482 5.844117 3.494273 10.139848 39 H 7.085416 9.358960 4.875570 3.497538 8.216021 40 H 5.455409 7.659564 2.496023 5.652000 6.716330 41 H 3.855960 4.722214 4.986464 10.868757 4.373930 42 H 6.457808 5.622709 8.309466 15.042256 6.273655 43 H 6.109253 5.228534 7.451003 14.732755 6.118259 44 H 3.297304 3.923609 3.825042 10.738047 4.121027 45 H 2.626827 4.224410 2.733327 9.028740 3.832099 46 H 5.624933 7.048904 2.957596 9.607496 6.690266 47 H 6.661283 7.842422 3.453793 10.519431 7.715418 48 H 5.894439 6.771898 4.157208 11.301024 6.751277 11 12 13 14 15 11 C 0.000000 12 C 2.516078 0.000000 13 C 3.427674 1.551529 0.000000 14 C 4.708932 2.536304 1.563925 0.000000 15 C 5.857875 3.902207 2.550666 1.528005 0.000000 16 C 5.395950 2.910462 2.515186 1.500191 2.483938 17 C 7.100035 4.665488 4.790756 3.907881 4.701011 18 C 6.752639 4.300380 4.267590 3.664618 4.344653 19 C 10.825002 8.917428 8.953317 8.914949 9.236288 20 C 7.605020 5.292574 5.290921 4.925055 5.461424 21 C 8.635782 6.386851 6.565664 6.147783 6.742568 22 C 9.596987 7.465558 7.633707 7.344668 7.855134 23 C 9.653975 7.627544 7.654889 7.542304 7.913876 24 C 8.745474 6.740160 6.596598 6.588384 6.859649 25 C 7.683680 5.525956 5.330815 5.224809 5.556238 26 C 3.247057 2.522050 1.519411 2.531591 3.014077 27 C 3.886707 3.606394 2.533270 3.605675 3.646123 28 C 4.449220 4.742274 3.805470 4.754504 4.660205 29 C 4.507409 5.089687 4.347482 5.118985 5.139432 30 C 3.956022 4.385336 3.843031 4.429245 4.713648 31 C 3.283754 3.094199 2.554095 3.136620 3.689555 32 H 3.127086 4.463378 5.113591 6.634842 7.550037 33 H 1.081888 2.836529 3.689534 4.728017 5.889195 34 H 4.670087 2.636478 1.925439 2.497273 3.042668 35 H 4.664537 2.759408 2.164346 1.094608 2.151790 36 H 7.969746 5.606182 5.842886 4.944195 5.711384 37 H 8.835429 6.575952 6.873996 6.320178 7.015750 38 H 10.448291 8.351994 8.608873 8.279804 8.828862 39 H 9.028632 7.176878 6.924783 7.061654 7.208055 40 H 7.097585 4.991441 4.580158 4.591763 4.798194 41 H 4.371876 3.858225 2.731327 3.842590 3.762275 42 H 5.323809 6.137408 5.430947 6.169523 6.106673 43 H 4.455612 5.054906 4.690603 5.111569 5.450148 44 H 2.658802 1.092074 2.190525 2.685756 4.147285 45 H 3.295293 1.092633 2.170783 2.845473 4.222135 46 H 6.169624 4.191932 2.779111 2.164795 1.092476 47 H 6.761278 4.700668 3.506779 2.170411 1.092328 48 H 5.798668 4.238774 2.807635 2.169690 1.093042 16 17 18 19 20 16 C 0.000000 17 C 2.430029 0.000000 18 C 2.226860 1.375343 0.000000 19 C 7.734829 6.606491 5.693760 0.000000 20 C 3.590467 2.532592 1.463739 4.230070 0.000000 21 C 4.723042 3.010629 2.498988 3.714502 1.404142 22 C 5.977648 4.391799 3.769386 2.450860 2.425895 23 C 6.326828 5.207522 4.269736 1.424027 2.806043 24 C 5.537468 4.951586 3.761036 2.451201 2.425988 25 C 4.153664 3.775875 2.485101 3.716072 1.403459 26 C 3.852297 6.212153 5.755281 10.341615 6.780654 27 C 4.873059 7.235891 6.585941 10.636156 7.430208 28 C 6.123641 8.520068 7.935887 11.986166 8.811386 29 C 6.565199 8.951232 8.559370 13.002427 9.581327 30 C 5.851830 8.152975 7.944929 12.771746 9.094679 31 C 4.507977 6.788222 6.584164 11.506411 7.753095 32 H 7.058539 8.510884 7.743723 10.174760 8.063466 33 H 5.517937 7.245208 7.082377 11.544721 8.084459 34 H 2.497071 4.258853 3.251426 7.161881 3.859879 35 H 2.115433 4.248507 4.326826 9.800821 5.695650 36 H 3.488975 1.080451 2.218690 6.601566 2.937754 37 H 4.833299 2.705000 2.725847 4.580372 2.163374 38 H 6.867681 5.049108 4.643764 2.672802 3.409459 39 H 6.178532 5.896195 4.631565 2.673861 3.409504 40 H 3.770510 4.055490 2.686566 4.591191 2.151905 41 H 4.904412 7.165709 6.335712 9.909171 6.998061 42 H 7.629421 10.017372 9.637605 14.031878 10.655849 43 H 6.492391 8.694342 8.631205 13.642300 9.852345 44 H 3.087099 4.704190 4.657359 9.627877 5.810435 45 H 2.636245 3.935089 3.485714 7.939735 4.364686 46 H 2.767058 4.827373 4.182567 8.538796 5.061971 47 H 2.709015 4.544620 4.408895 9.405867 5.572412 48 H 3.437324 5.731346 5.399074 10.211444 6.507666 21 22 23 24 25 21 C 0.000000 22 C 1.383463 0.000000 23 C 2.413097 1.404410 0.000000 24 C 2.788297 2.427169 1.403065 0.000000 25 C 2.414484 2.788925 2.413527 1.384924 0.000000 26 C 8.075233 9.125149 9.078461 7.951648 6.727779 27 C 8.784983 9.708415 9.466883 8.226371 7.122087 28 C 10.165985 11.094555 10.836545 9.578777 8.494832 29 C 10.894372 11.920585 11.791712 10.593406 9.431211 30 C 10.339162 11.459614 11.491021 10.389562 9.144623 31 C 8.975728 10.115365 10.200895 9.147664 7.874375 32 H 9.042288 9.617460 9.303548 8.351866 7.690952 33 H 9.094166 10.150362 10.315631 9.440337 8.298353 34 H 5.220116 6.103620 5.919327 4.762350 3.570200 35 H 6.809142 8.078014 8.404801 7.536768 6.159585 36 H 2.898274 4.226643 5.274794 5.301904 4.310770 37 H 1.085540 2.131614 3.391347 3.873734 3.403526 38 H 2.146485 1.084719 2.158890 3.409312 3.873625 39 H 3.873112 3.409600 2.157713 1.084828 2.147663 40 H 3.396513 3.873451 3.397273 2.142668 1.084550 41 H 8.374173 9.184838 8.809900 7.513597 6.508248 42 H 11.974210 12.992123 12.838409 11.621448 10.478721 43 H 11.045507 12.216802 12.334123 11.283001 10.007743 44 H 6.799860 7.975057 8.297978 7.512498 6.253361 45 H 5.388216 6.442669 6.650660 5.853775 4.671940 46 H 6.405286 7.388780 7.279360 6.133401 4.911681 47 H 6.747443 7.898850 8.070951 7.123434 5.823928 48 H 7.807760 8.906112 8.911998 7.802637 6.526804 26 27 28 29 30 26 C 0.000000 27 C 1.395662 0.000000 28 C 2.408110 1.386695 0.000000 29 C 2.828203 2.432005 1.386684 0.000000 30 C 2.446203 2.789607 2.382796 1.390855 0.000000 31 C 1.395084 2.379517 2.720138 2.393751 1.385039 32 H 5.134529 5.031428 5.596628 6.213361 6.289422 33 H 3.334509 4.165249 4.565349 4.304827 3.490573 34 H 3.189923 3.604857 4.990943 5.874550 5.631826 35 H 2.729029 3.991233 4.939913 5.001871 4.065124 36 H 7.256433 8.306426 9.583379 9.977851 9.129961 37 H 8.385066 9.231099 10.593501 11.206324 10.528976 38 H 10.113343 10.742508 12.129172 12.923126 12.414505 39 H 8.170374 8.263007 9.568680 10.678677 10.614862 40 H 5.886520 6.162604 7.519055 8.511192 8.320106 41 H 2.148887 1.082540 2.148084 3.406779 3.872020 42 H 3.911718 3.407471 2.148418 1.083738 2.164265 43 H 3.412935 3.873034 3.380687 2.164412 1.083997 44 H 2.882483 4.163742 5.136177 5.200533 4.240266 45 H 3.452426 4.429061 5.663145 6.124383 5.460151 46 H 3.367568 3.680201 4.790798 5.531025 5.330941 47 H 4.012793 4.696651 5.623362 5.983290 5.466162 48 H 2.673499 3.132148 3.900380 4.279688 3.954312 31 32 33 34 35 31 C 0.000000 32 H 5.775553 0.000000 33 H 2.918498 4.161348 0.000000 34 H 4.429143 5.322729 5.224693 0.000000 35 H 2.807562 7.023675 4.434988 3.507879 0.000000 36 H 7.769214 9.362557 8.085405 5.299427 5.189070 37 H 9.148491 9.518537 9.189993 5.771252 6.829694 38 H 11.056387 10.470115 10.978978 7.141299 8.951919 39 H 9.444662 8.328017 9.793665 5.016061 8.071494 40 H 7.104925 7.101494 7.730058 2.721074 5.608268 41 H 3.368811 4.893732 4.855947 3.167496 4.476384 42 H 3.388089 6.887812 5.069757 6.928297 6.006546 43 H 2.136604 7.009267 3.763633 6.552757 4.547801 44 H 2.961223 5.170634 2.562233 3.552893 2.465055 45 H 4.145722 4.701941 3.729905 2.412996 3.244251 46 H 4.338550 7.414347 6.378910 2.597468 3.061091 47 H 4.487433 8.574359 6.704210 3.875801 2.513100 48 H 3.169837 7.588500 5.746174 3.688539 2.477322 36 37 38 39 40 36 H 0.000000 37 H 2.232560 0.000000 38 H 4.673233 2.456271 0.000000 39 H 6.324843 4.958527 4.304464 0.000000 40 H 4.796085 4.300286 4.958159 2.473204 0.000000 41 H 8.242011 8.931728 10.242334 7.444899 5.496965 42 H 11.039177 12.288900 13.999086 11.668857 9.540649 43 H 9.616971 11.149775 13.137784 11.563055 9.230344 44 H 5.563071 6.821483 8.795607 8.042679 5.808678 45 H 4.831110 5.588382 7.306053 6.368909 4.284464 46 H 5.851455 6.835503 8.407570 6.369181 4.053393 47 H 5.452790 6.920814 8.816722 7.553293 5.193264 48 H 6.739221 8.086534 9.892285 8.071221 5.697120 41 42 43 44 45 41 H 0.000000 42 H 4.290830 0.000000 43 H 4.955526 2.523338 0.000000 44 H 4.625943 6.209263 4.701090 0.000000 45 H 4.470305 7.181661 6.132508 1.771730 0.000000 46 H 3.476567 6.492516 6.183359 4.678113 4.362450 47 H 4.835504 6.900022 6.074531 4.792765 4.918679 48 H 3.440947 5.180106 4.690098 4.427701 4.787108 46 47 48 46 H 0.000000 47 H 1.773307 0.000000 48 H 1.771677 1.770600 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): 0.2419950 0.0696856 0.0645652 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 3124.6379195226 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-12668.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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1381 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2377. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2850 2342. Error on total polarization charges = 0.00862 SCF Done: E(RM06L) = -1795.28593495 A.U. after 2 cycles NFock= 2 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 0.000000606 -0.000000455 0.000001416 2 9 -0.000001354 0.000000114 0.000001290 3 9 -0.000002611 0.000000904 -0.000000841 4 8 -0.000000454 0.000000219 -0.000000388 5 7 -0.000000419 0.000000144 0.000000021 6 7 -0.000000364 0.000000226 -0.000000628 7 7 -0.000001059 0.000000410 -0.000000293 8 7 0.000000558 -0.000000194 0.000000172 9 7 0.000003497 -0.000000570 -0.000002044 10 6 -0.000000625 0.000000270 -0.000000742 11 6 -0.000000987 0.000000163 0.000000178 12 6 -0.000000273 0.000000026 0.000000378 13 6 -0.000000628 0.000000137 0.000000176 14 6 -0.000000470 -0.000000010 0.000000722 15 6 -0.000000767 0.000000097 0.000000548 16 6 0.000000290 -0.000000241 0.000000735 17 6 0.000001302 -0.000000579 0.000001007 18 6 0.000001252 -0.000000404 0.000000327 19 6 0.000002939 -0.000000400 -0.000001797 20 6 0.000001713 -0.000000443 -0.000000179 21 6 0.000002340 -0.000000662 0.000000041 22 6 0.000002933 -0.000000731 -0.000000561 23 6 0.000002704 -0.000000557 -0.000001081 24 6 0.000001953 -0.000000307 -0.000001147 25 6 0.000001604 -0.000000297 -0.000000797 26 6 -0.000001309 0.000000327 0.000000203 27 6 -0.000001683 0.000000541 -0.000000305 28 6 -0.000002298 0.000000696 -0.000000290 29 6 -0.000002624 0.000000688 0.000000220 30 6 -0.000002328 0.000000492 0.000000790 31 6 -0.000001652 0.000000287 0.000000772 32 1 -0.000000594 0.000000435 -0.000001233 33 1 -0.000001145 0.000000194 0.000000664 34 1 0.000000006 0.000000086 -0.000000410 35 1 -0.000000639 -0.000000071 0.000001175 36 1 0.000001740 -0.000000750 0.000001257 37 1 0.000002474 -0.000000781 0.000000439 38 1 0.000003277 -0.000000822 -0.000000448 39 1 0.000001826 -0.000000138 -0.000001774 40 1 0.000001035 -0.000000102 -0.000000890 41 1 -0.000001428 0.000000563 -0.000000763 42 1 -0.000003135 0.000000834 0.000000221 43 1 -0.000002546 0.000000467 0.000001207 44 1 -0.000000341 -0.000000088 0.000000871 45 1 0.000000221 -0.000000111 0.000000240 46 1 -0.000000619 0.000000161 0.000000069 47 1 -0.000000641 -0.000000005 0.000000891 48 1 -0.000001278 0.000000237 0.000000576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003497 RMS 0.000001131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000020 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 10 11 12 13 14 15 16 17 18 20 19 21 22 23 24 25 26 27 28 29 30 31 32 33 45 Trust test= 0.00D+00 RLast= 5.69D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 0 0 0 0 1 ITU= 1 1 -1 0 -1 -1 1 1 1 -1 1 1 -1 1 1 1 1 1 1 0 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00183 0.00254 0.00313 0.00362 0.00630 Eigenvalues --- 0.00788 0.01016 0.01139 0.01360 0.01631 Eigenvalues --- 0.01647 0.01823 0.01921 0.02015 0.02048 Eigenvalues --- 0.02051 0.02122 0.02131 0.02156 0.02175 Eigenvalues --- 0.02186 0.02196 0.02210 0.02215 0.02231 Eigenvalues --- 0.02235 0.02247 0.02260 0.02266 0.02367 Eigenvalues --- 0.02475 0.02506 0.03547 0.04050 0.04358 Eigenvalues --- 0.04663 0.04999 0.05182 0.05462 0.05563 Eigenvalues --- 0.05633 0.05998 0.06105 0.06803 0.07305 Eigenvalues --- 0.07716 0.07924 0.08772 0.09765 0.12504 Eigenvalues --- 0.15315 0.15650 0.15773 0.15964 0.15992 Eigenvalues --- 0.16000 0.16003 0.16007 0.16009 0.16017 Eigenvalues --- 0.16027 0.16051 0.16124 0.16468 0.16748 Eigenvalues --- 0.19005 0.19762 0.20157 0.22031 0.22401 Eigenvalues --- 0.22884 0.23118 0.23523 0.23766 0.24043 Eigenvalues --- 0.24113 0.24606 0.24742 0.24986 0.25022 Eigenvalues --- 0.25083 0.25389 0.25542 0.25999 0.26359 Eigenvalues --- 0.29483 0.29650 0.30373 0.30551 0.32401 Eigenvalues --- 0.33228 0.33800 0.34389 0.34496 0.34551 Eigenvalues --- 0.34635 0.34777 0.35192 0.35296 0.35395 Eigenvalues --- 0.35445 0.35471 0.35507 0.35542 0.35645 Eigenvalues --- 0.35868 0.35970 0.36339 0.36771 0.37927 Eigenvalues --- 0.38863 0.39831 0.41530 0.42104 0.42285 Eigenvalues --- 0.43464 0.44129 0.45186 0.45575 0.46188 Eigenvalues --- 0.46634 0.46724 0.46932 0.47215 0.47720 Eigenvalues --- 0.48068 0.49153 0.49261 0.51440 0.51997 Eigenvalues --- 0.53010 0.53653 0.54075 0.55325 0.58960 Eigenvalues --- 0.64471 0.66418 1.22342 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-2.52345394D-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= 1.82734095D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000233 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 3.29386 0.00000 0.00000 0.00000 0.00000 3.29386 R2 3.23651 0.00000 0.00000 0.00000 0.00000 3.23651 R3 2.57216 -0.00000 0.00000 -0.00000 -0.00000 2.57216 R4 2.54597 0.00000 0.00000 0.00000 0.00000 2.54597 R5 2.66381 -0.00000 0.00000 -0.00000 -0.00000 2.66381 R6 1.84002 -0.00000 0.00000 -0.00000 -0.00000 1.84002 R7 2.56749 -0.00000 0.00000 -0.00000 -0.00000 2.56749 R8 2.55077 -0.00000 0.00000 -0.00000 -0.00000 2.55077 R9 2.73147 -0.00000 0.00000 -0.00000 -0.00000 2.73147 R10 2.50707 -0.00000 0.00000 -0.00000 -0.00000 2.50707 R11 2.56883 0.00000 0.00000 0.00000 0.00000 2.56883 R12 2.49931 0.00000 0.00000 0.00000 0.00000 2.49931 R13 2.46989 -0.00000 0.00000 -0.00000 -0.00000 2.46989 R14 2.60580 -0.00000 0.00000 -0.00000 -0.00000 2.60580 R15 2.20930 0.00000 0.00000 0.00000 0.00000 2.20930 R16 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 R17 2.04447 0.00000 0.00000 0.00000 0.00000 2.04447 R18 2.93196 -0.00000 0.00000 -0.00000 -0.00000 2.93196 R19 2.06372 -0.00000 0.00000 -0.00000 -0.00000 2.06372 R20 2.06478 -0.00000 0.00000 -0.00000 -0.00000 2.06478 R21 2.95539 0.00000 0.00000 -0.00000 -0.00000 2.95539 R22 2.87127 -0.00000 0.00000 0.00000 0.00000 2.87127 R23 2.88751 0.00000 0.00000 0.00000 0.00000 2.88751 R24 2.83495 -0.00000 0.00000 -0.00000 -0.00000 2.83495 R25 2.06851 -0.00000 0.00000 -0.00000 -0.00000 2.06851 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06420 -0.00000 0.00000 0.00000 0.00000 2.06420 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59902 0.00000 0.00000 0.00000 0.00000 2.59902 R30 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R31 2.76607 0.00000 0.00000 0.00000 0.00000 2.76607 R32 2.69102 -0.00000 0.00000 -0.00000 -0.00000 2.69102 R33 2.65344 0.00000 0.00000 0.00000 0.00000 2.65344 R34 2.65215 0.00000 0.00000 0.00000 0.00000 2.65215 R35 2.61437 -0.00000 0.00000 -0.00000 -0.00000 2.61437 R36 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65395 -0.00000 0.00000 -0.00000 -0.00000 2.65395 R38 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R39 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R40 2.61713 -0.00000 0.00000 -0.00000 -0.00000 2.61713 R41 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R42 2.04950 0.00000 0.00000 0.00000 0.00000 2.04950 R43 2.63742 -0.00000 0.00000 -0.00000 -0.00000 2.63742 R44 2.63633 -0.00000 0.00000 -0.00000 -0.00000 2.63633 R45 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R46 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 R47 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62833 0.00000 0.00000 0.00000 0.00000 2.62833 R49 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R50 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R51 2.04846 0.00000 0.00000 0.00000 0.00000 2.04846 A1 1.55967 -0.00000 0.00000 0.00000 0.00000 1.55967 A2 1.85594 0.00000 0.00000 0.00000 0.00000 1.85594 A3 1.91534 0.00000 0.00000 0.00000 0.00000 1.91534 A4 2.12199 -0.00000 0.00000 0.00000 0.00000 2.12199 A5 2.23956 -0.00000 0.00000 -0.00000 -0.00000 2.23956 A6 1.77448 0.00000 0.00000 0.00000 0.00000 1.77448 A7 1.77881 -0.00000 0.00000 -0.00000 -0.00000 1.77881 A8 1.95444 0.00000 0.00000 0.00000 0.00000 1.95444 A9 2.02353 -0.00000 0.00000 -0.00000 -0.00000 2.02353 A10 2.11334 0.00000 0.00000 0.00000 0.00000 2.11334 A11 2.14627 0.00000 0.00000 -0.00000 -0.00000 2.14627 A12 1.93253 -0.00000 0.00000 -0.00000 -0.00000 1.93253 A13 2.13564 0.00000 0.00000 0.00000 0.00000 2.13564 A14 2.21488 -0.00000 0.00000 -0.00000 -0.00000 2.21488 A15 1.96974 -0.00000 0.00000 -0.00000 -0.00000 1.96974 A16 1.87701 0.00000 0.00000 0.00000 0.00000 1.87701 A17 1.88640 -0.00000 0.00000 -0.00000 -0.00000 1.88640 A18 1.93230 0.00000 0.00000 -0.00000 -0.00000 1.93230 A19 1.90471 0.00000 0.00000 0.00000 0.00000 1.90471 A20 1.89161 0.00000 0.00000 0.00000 0.00000 1.89161 A21 1.91729 -0.00000 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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=-2.087279D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890241 8.112705 6.732097 2 9 0 -1.804530 10.942044 2.998715 3 9 0 2.390401 9.355622 -0.058858 4 8 0 1.185073 8.323517 4.462961 5 7 0 1.088225 11.287336 4.955008 6 7 0 2.376788 11.056252 5.318546 7 7 0 2.210888 12.976336 4.105504 8 7 0 -0.462408 7.304606 6.528021 9 7 0 3.546623 3.960615 12.096765 10 6 0 2.997477 12.100475 4.785227 11 6 0 1.015775 12.423744 4.230223 12 6 0 0.042952 10.324498 5.218875 13 6 0 0.055989 9.133193 4.224963 14 6 0 -1.257027 8.303434 4.407585 15 6 0 -1.268485 7.080387 3.491712 16 6 0 -1.411601 7.880969 5.838739 17 6 0 -2.156554 7.385181 8.098005 18 6 0 -0.861051 7.018908 7.816781 19 6 0 2.795866 4.482859 11.368445 20 6 0 0.074317 6.371317 8.737783 21 6 0 -0.235923 6.212514 10.097984 22 6 0 0.649513 5.594283 10.962717 23 6 0 1.880381 5.118548 10.482083 24 6 0 2.203299 5.274772 9.125651 25 6 0 1.308103 5.893854 8.269277 26 6 0 0.169222 9.636429 2.795788 27 6 0 1.243666 9.255300 1.990691 28 6 0 1.343007 9.741237 0.695732 29 6 0 0.407470 10.607259 0.150139 30 6 0 -0.664842 11.000041 0.944083 31 6 0 -0.761374 10.512779 2.236984 32 1 0 4.063976 12.235765 4.902384 33 1 0 0.080938 12.802379 3.838817 34 1 0 1.030316 7.881850 5.316816 35 1 0 -2.099528 8.952962 4.149762 36 1 0 -2.713767 7.254743 9.014452 37 1 0 -1.177018 6.586028 10.489425 38 1 0 0.400626 5.478998 12.012183 39 1 0 3.153656 4.907705 8.752910 40 1 0 1.555888 6.009170 7.219727 41 1 0 1.997107 8.584511 2.383453 42 1 0 0.520855 10.966078 -0.866168 43 1 0 -1.422435 11.682089 0.575422 44 1 0 -0.911159 10.853973 5.174668 45 1 0 0.179759 9.945148 6.234367 46 1 0 -0.405379 6.443569 3.699110 47 1 0 -2.177075 6.492939 3.641881 48 1 0 -1.227118 7.384089 2.442524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.808542 0.000000 3 F 8.691783 5.427976 0.000000 4 O 4.669219 4.235378 4.792171 0.000000 5 N 5.391152 3.509179 5.528655 3.005946 0.000000 6 N 6.197112 4.783103 5.639929 3.101620 1.358659 7 N 7.521663 4.635397 5.521205 4.777948 2.198806 8 N 2.566913 5.242924 7.465397 2.831404 4.554225 9 N 9.351617 12.655027 13.349236 9.104218 10.522797 10 C 7.372777 5.252890 5.600706 4.201675 2.082130 11 C 6.332566 3.415577 5.449696 4.110315 1.349810 12 C 3.973096 2.953585 5.856936 2.424825 1.445433 13 C 4.000924 2.870045 4.883653 1.409627 2.497761 14 C 2.847301 3.040877 5.861735 2.442811 3.834521 15 C 3.767740 3.929730 5.583071 2.916958 5.039219 16 C 1.743034 4.194081 7.170179 2.971755 4.316648 17 C 1.712686 6.227195 9.544204 5.025981 5.969408 18 C 2.547654 6.284498 8.835036 4.139655 5.496263 19 C 8.185555 11.529835 12.429459 8.064181 9.505215 20 C 3.980429 7.573540 9.573463 4.828971 6.285272 21 C 4.688851 8.673443 10.951627 6.182964 7.345569 22 C 6.063865 9.901828 11.775121 7.069821 8.288298 23 C 6.766550 10.173125 11.372086 6.854568 8.320457 24 C 6.302945 9.258510 10.052042 5.663241 7.401931 25 C 4.991224 7.934200 9.083668 4.517348 6.334222 26 C 5.213116 2.375185 3.627877 2.352692 2.869197 27 C 6.393407 3.626667 2.350683 2.642683 3.597292 28 C 7.550511 4.080766 1.347271 4.028262 4.538366 29 C 7.773022 3.622072 2.354207 4.941718 4.900275 30 C 6.840337 2.350268 3.611718 4.792543 4.386718 31 C 5.522542 1.361130 4.067381 3.679199 3.377664 32 H 8.289066 6.303732 5.975785 4.877177 3.123681 33 H 6.260353 2.778778 5.692593 4.654984 2.134447 34 H 4.174576 4.772288 5.737569 0.973697 3.425141 35 H 2.828376 2.316977 6.167177 3.359003 4.032306 36 H 2.444665 7.114211 10.620318 6.087635 6.869937 37 H 4.402657 8.687887 11.474466 6.701985 7.606799 38 H 6.756147 10.768017 12.833450 8.105393 9.165877 39 H 7.133330 9.700908 9.900190 5.826383 7.706475 40 H 4.942743 7.310445 8.054375 3.618489 5.762526 41 H 6.558923 4.515412 2.591172 2.247637 3.839821 42 H 8.804031 4.510578 2.596251 5.985310 5.857577 43 H 7.266334 2.562423 4.511372 5.761256 5.063598 44 H 3.722487 2.353856 6.366721 3.362131 2.057568 45 H 3.609776 3.924366 6.696205 2.603502 2.064833 46 H 4.261404 4.762819 5.515320 2.578219 5.222088 47 H 3.561135 4.510763 6.538520 3.915256 5.947497 48 H 4.658035 3.647162 4.819781 3.283802 5.187362 6 7 8 9 10 6 N 0.000000 7 N 2.277217 0.000000 8 N 4.857850 6.721876 0.000000 9 N 9.882349 12.121372 7.633185 0.000000 10 C 1.326683 1.359366 6.165103 10.955249 0.000000 11 C 2.215139 1.322576 5.802627 11.828450 2.083189 12 C 2.447895 3.601636 3.330015 10.004004 3.474387 13 C 3.206273 4.407676 2.986058 10.045166 4.215568 14 C 4.648921 5.826980 2.474940 10.052792 5.714975 15 C 5.694983 6.873499 3.149477 10.342398 6.713635 16 C 4.970404 6.487626 1.307008 8.894720 6.193068 17 C 6.461682 8.140984 2.311162 7.761698 7.731270 18 C 5.746732 7.661680 1.378928 6.862872 7.064056 19 C 8.943511 11.190695 6.481382 1.169113 10.070128 20 C 6.240286 8.345610 2.458078 5.399181 7.549227 21 C 7.289107 9.361943 3.740133 4.834649 8.564365 22 C 8.041968 10.195782 4.881404 3.513998 9.273881 23 C 7.884469 10.124960 5.089412 2.593139 9.080164 24 C 6.924569 9.193259 4.239564 3.515544 8.127744 25 C 6.041461 8.265202 2.856029 4.837153 7.315377 26 C 3.640543 4.127800 4.445888 11.407448 4.245988 27 C 3.949938 4.387945 5.225253 11.639160 4.356639 28 C 4.916135 4.779710 6.573606 12.971318 5.002723 29 C 5.549075 4.950732 7.234748 14.026904 5.515602 30 C 5.328283 4.708518 6.699073 13.844575 5.420140 31 C 4.431642 4.288919 5.366074 12.597816 4.810746 32 H 2.100249 2.148813 6.888192 10.977471 1.081411 33 H 3.241833 2.153617 6.144310 12.584970 3.145561 34 H 3.448161 5.367943 2.007101 8.226518 4.684987 35 H 5.082056 5.896540 3.324658 10.952507 6.024127 36 H 7.350166 9.004811 3.354614 7.716503 8.601498 37 H 7.703922 9.647195 4.088978 5.638184 8.965122 38 H 8.933966 11.045483 5.844117 3.494272 10.139847 39 H 7.085408 9.358952 4.875570 3.497538 8.216011 40 H 5.455401 7.659557 2.496023 5.652000 6.716322 41 H 3.855961 4.722212 4.986463 10.868756 4.373930 42 H 6.457810 5.622711 8.309466 15.042255 6.273657 43 H 6.109255 5.228537 7.451003 14.732754 6.118262 44 H 3.297304 3.923609 3.825042 10.738046 4.121027 45 H 2.626826 4.224410 2.733327 9.028739 3.832098 46 H 5.624932 7.048904 2.957596 9.607497 6.690266 47 H 6.661283 7.842423 3.453794 10.519432 7.715419 48 H 5.894439 6.771898 4.157209 11.301024 6.751278 11 12 13 14 15 11 C 0.000000 12 C 2.516078 0.000000 13 C 3.427673 1.551529 0.000000 14 C 4.708932 2.536304 1.563925 0.000000 15 C 5.857875 3.902207 2.550666 1.528005 0.000000 16 C 5.395951 2.910463 2.515186 1.500191 2.483938 17 C 7.100037 4.665490 4.790756 3.907881 4.701011 18 C 6.752639 4.300380 4.267590 3.664618 4.344653 19 C 10.824999 8.917426 8.953316 8.914949 9.236289 20 C 7.605019 5.292574 5.290921 4.925055 5.461425 21 C 8.635783 6.386853 6.565665 6.147783 6.742568 22 C 9.596987 7.465559 7.633707 7.344668 7.855135 23 C 9.653972 7.627543 7.654889 7.542304 7.913877 24 C 8.745469 6.740158 6.596597 6.588384 6.859650 25 C 7.683676 5.525954 5.330814 5.224809 5.556239 26 C 3.247057 2.522050 1.519411 2.531591 3.014077 27 C 3.886705 3.606394 2.533270 3.605675 3.646123 28 C 4.449219 4.742274 3.805470 4.754504 4.660206 29 C 4.507409 5.089687 4.347482 5.118985 5.139432 30 C 3.956023 4.385336 3.843031 4.429245 4.713648 31 C 3.283755 3.094199 2.554095 3.136620 3.689555 32 H 3.127087 4.463378 5.113591 6.634842 7.550037 33 H 1.081888 2.836529 3.689534 4.728018 5.889195 34 H 4.670085 2.636477 1.925439 2.497273 3.042669 35 H 4.664538 2.759408 2.164346 1.094608 2.151790 36 H 7.969749 5.606184 5.842887 4.944195 5.711383 37 H 8.835433 6.575954 6.873997 6.320179 7.015750 38 H 10.448292 8.351996 8.608874 8.279804 8.828862 39 H 9.028625 7.176875 6.924781 7.061653 7.208057 40 H 7.097579 4.991437 4.580156 4.591763 4.798196 41 H 4.371874 3.858225 2.731327 3.842591 3.762275 42 H 5.323809 6.137408 5.430947 6.169523 6.106673 43 H 4.455614 5.054906 4.690604 5.111570 5.450147 44 H 2.658802 1.092074 2.190525 2.685757 4.147285 45 H 3.295293 1.092633 2.170783 2.845472 4.222135 46 H 6.169623 4.191932 2.779111 2.164795 1.092476 47 H 6.761278 4.700668 3.506779 2.170411 1.092328 48 H 5.798668 4.238774 2.807635 2.169690 1.093042 16 17 18 19 20 16 C 0.000000 17 C 2.430029 0.000000 18 C 2.226860 1.375343 0.000000 19 C 7.734829 6.606490 5.693760 0.000000 20 C 3.590467 2.532592 1.463739 4.230069 0.000000 21 C 4.723042 3.010629 2.498988 3.714502 1.404142 22 C 5.977648 4.391799 3.769386 2.450859 2.425895 23 C 6.326828 5.207523 4.269736 1.424027 2.806043 24 C 5.537468 4.951586 3.761036 2.451201 2.425988 25 C 4.153664 3.775876 2.485101 3.716072 1.403459 26 C 3.852297 6.212154 5.755281 10.341615 6.780654 27 C 4.873059 7.235892 6.585941 10.636155 7.430208 28 C 6.123642 8.520069 7.935887 11.986165 8.811386 29 C 6.565200 8.951233 8.559370 13.002426 9.581327 30 C 5.851830 8.152975 7.944929 12.771745 9.094679 31 C 4.507977 6.788222 6.584164 11.506410 7.753095 32 H 7.058538 8.510884 7.743721 10.174753 8.063462 33 H 5.517938 7.245211 7.082378 11.544719 8.084459 34 H 2.497071 4.258854 3.251426 7.161880 3.859878 35 H 2.115433 4.248507 4.326826 9.800821 5.695650 36 H 3.488975 1.080451 2.218690 6.601566 2.937754 37 H 4.833299 2.705000 2.725847 4.580372 2.163374 38 H 6.867681 5.049108 4.643764 2.672802 3.409458 39 H 6.178532 5.896195 4.631564 2.673861 3.409504 40 H 3.770510 4.055490 2.686566 4.591190 2.151905 41 H 4.904412 7.165710 6.335712 9.909170 6.998061 42 H 7.629422 10.017372 9.637606 14.031877 10.655849 43 H 6.492391 8.694343 8.631205 13.642299 9.852345 44 H 3.087100 4.704193 4.657360 9.627876 5.810435 45 H 2.636245 3.935090 3.485715 7.939734 4.364686 46 H 2.767058 4.827372 4.182567 8.538797 5.061971 47 H 2.709015 4.544619 4.408895 9.405868 5.572412 48 H 3.437324 5.731345 5.399074 10.211445 6.507667 21 22 23 24 25 21 C 0.000000 22 C 1.383463 0.000000 23 C 2.413096 1.404410 0.000000 24 C 2.788297 2.427169 1.403064 0.000000 25 C 2.414484 2.788925 2.413527 1.384924 0.000000 26 C 8.075234 9.125150 9.078460 7.951647 6.727778 27 C 8.784984 9.708415 9.466882 8.226370 7.122086 28 C 10.165985 11.094555 10.836544 9.578776 8.494831 29 C 10.894373 11.920585 11.791712 10.593405 9.431210 30 C 10.339163 11.459615 11.491020 10.389561 9.144622 31 C 8.975729 10.115366 10.200895 9.147663 7.874374 32 H 9.042287 9.617457 9.303543 8.351858 7.690945 33 H 9.094168 10.150363 10.315630 9.440333 8.298350 34 H 5.220117 6.103620 5.919327 4.762349 3.570199 35 H 6.809143 8.078014 8.404801 7.536768 6.159585 36 H 2.898274 4.226643 5.274795 5.301904 4.310770 37 H 1.085540 2.131614 3.391347 3.873734 3.403526 38 H 2.146485 1.084719 2.158890 3.409312 3.873625 39 H 3.873112 3.409600 2.157713 1.084828 2.147663 40 H 3.396513 3.873450 3.397273 2.142668 1.084550 41 H 8.374174 9.184838 8.809900 7.513596 6.508247 42 H 11.974211 12.992123 12.838408 11.621447 10.478720 43 H 11.045508 12.216802 12.334123 11.283000 10.007742 44 H 6.799862 7.975058 8.297978 7.512496 6.253360 45 H 5.388217 6.442670 6.650660 5.853773 4.671938 46 H 6.405286 7.388780 7.279361 6.133403 4.911683 47 H 6.747443 7.898850 8.070952 7.123436 5.823930 48 H 7.807761 8.906112 8.911999 7.802639 6.526806 26 27 28 29 30 26 C 0.000000 27 C 1.395662 0.000000 28 C 2.408109 1.386695 0.000000 29 C 2.828203 2.432005 1.386684 0.000000 30 C 2.446203 2.789607 2.382796 1.390855 0.000000 31 C 1.395084 2.379517 2.720138 2.393751 1.385039 32 H 5.134531 5.031429 5.596630 6.213365 6.289426 33 H 3.334508 4.165246 4.565347 4.304825 3.490572 34 H 3.189923 3.604857 4.990943 5.874550 5.631826 35 H 2.729029 3.991234 4.939914 5.001872 4.065124 36 H 7.256434 8.306427 9.583380 9.977852 9.129962 37 H 8.385067 9.231100 10.593502 11.206325 10.528978 38 H 10.113344 10.742508 12.129173 12.923126 12.414506 39 H 8.170372 8.263005 9.568678 10.678676 10.614860 40 H 5.886518 6.162602 7.519054 8.511191 8.320105 41 H 2.148887 1.082540 2.148084 3.406779 3.872020 42 H 3.911718 3.407471 2.148418 1.083738 2.164265 43 H 3.412935 3.873034 3.380687 2.164412 1.083997 44 H 2.882482 4.163741 5.136177 5.200532 4.240266 45 H 3.452426 4.429061 5.663145 6.124383 5.460151 46 H 3.367567 3.680200 4.790798 5.531024 5.330940 47 H 4.012793 4.696651 5.623363 5.983290 5.466162 48 H 2.673499 3.132149 3.900381 4.279688 3.954312 31 32 33 34 35 31 C 0.000000 32 H 5.775556 0.000000 33 H 2.918498 4.161348 0.000000 34 H 4.429143 5.322727 5.224692 0.000000 35 H 2.807562 7.023676 4.434989 3.507880 0.000000 36 H 7.769215 9.362558 8.085409 5.299428 5.189070 37 H 9.148492 9.518538 9.189997 5.771253 6.829694 38 H 11.056388 10.470114 10.978981 7.141299 8.951919 39 H 9.444660 8.328006 9.793660 5.016059 8.071494 40 H 7.104923 7.101484 7.730053 2.721071 5.608267 41 H 3.368811 4.893733 4.855944 3.167496 4.476385 42 H 3.388089 6.887816 5.069755 6.928298 6.006547 43 H 2.136604 7.009271 3.763633 6.552757 4.547801 44 H 2.961222 5.170634 2.562233 3.552893 2.465055 45 H 4.145722 4.701941 3.729905 2.412996 3.244250 46 H 4.338549 7.414347 6.378909 2.597469 3.061091 47 H 4.487433 8.574359 6.704210 3.875801 2.513100 48 H 3.169836 7.588501 5.746173 3.688540 2.477322 36 37 38 39 40 36 H 0.000000 37 H 2.232559 0.000000 38 H 4.673233 2.456271 0.000000 39 H 6.324843 4.958527 4.304464 0.000000 40 H 4.796086 4.300286 4.958159 2.473204 0.000000 41 H 8.242012 8.931729 10.242334 7.444897 5.496964 42 H 11.039178 12.288902 13.999087 11.668856 9.540647 43 H 9.616972 11.149777 13.137785 11.563053 9.230342 44 H 5.563074 6.821486 8.795610 8.042676 5.808675 45 H 4.831112 5.588385 7.306055 6.368905 4.284460 46 H 5.851454 6.835503 8.407570 6.369184 4.053396 47 H 5.452789 6.920812 8.816722 7.553296 5.193268 48 H 6.739220 8.086533 9.892285 8.071222 5.697122 41 42 43 44 45 41 H 0.000000 42 H 4.290830 0.000000 43 H 4.955526 2.523338 0.000000 44 H 4.625943 6.209262 4.701090 0.000000 45 H 4.470305 7.181661 6.132508 1.771730 0.000000 46 H 3.476568 6.492516 6.183358 4.678114 4.362450 47 H 4.835504 6.900022 6.074531 4.792765 4.918679 48 H 3.440948 5.180106 4.690098 4.427701 4.787108 46 47 48 46 H 0.000000 47 H 1.773307 0.000000 48 H 1.771677 1.770600 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): 0.2419949 0.0696856 0.0645652 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 3124.6379184239 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-12668.chk" B after Tr= -0.000000 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1276. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 2520 1963. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 2778 2663. Error on total polarization charges = 0.00862 SCF Done: E(RM06L) = -1795.28593495 A.U. after 3 cycles NFock= 3 Conv=0.45D-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 0.000000612 -0.000000473 0.000001448 2 9 -0.000001369 0.000000111 0.000001304 3 9 -0.000002616 0.000000904 -0.000000831 4 8 -0.000000415 0.000000202 -0.000000430 5 7 -0.000000527 0.000000109 0.000000004 6 7 -0.000000279 0.000000187 -0.000000588 7 7 -0.000001044 0.000000288 -0.000000285 8 7 0.000000631 -0.000000220 0.000000246 9 7 0.000003456 -0.000000523 -0.000002083 10 6 -0.000000665 0.000000412 -0.000000792 11 6 -0.000000889 0.000000299 0.000000187 12 6 -0.000000289 0.000000004 0.000000356 13 6 -0.000000632 0.000000110 0.000000221 14 6 -0.000000456 -0.000000008 0.000000690 15 6 -0.000000771 0.000000103 0.000000552 16 6 0.000000230 -0.000000214 0.000000705 17 6 0.000001350 -0.000000575 0.000000986 18 6 0.000001202 -0.000000437 0.000000396 19 6 0.000003342 -0.000000715 -0.000001412 20 6 0.000001689 -0.000000435 -0.000000163 21 6 0.000002317 -0.000000619 -0.000000113 22 6 0.000002617 -0.000000598 -0.000000468 23 6 0.000002565 -0.000000450 -0.000001205 24 6 0.000002028 -0.000000264 -0.000001476 25 6 0.000001470 -0.000000230 -0.000000806 26 6 -0.000001350 0.000000332 0.000000247 27 6 -0.000001629 0.000000518 -0.000000352 28 6 -0.000002313 0.000000725 -0.000000332 29 6 -0.000002648 0.000000686 0.000000254 30 6 -0.000002289 0.000000478 0.000000770 31 6 -0.000001680 0.000000340 0.000000724 32 1 -0.000000624 0.000000416 -0.000001236 33 1 -0.000001148 0.000000177 0.000000671 34 1 -0.000000016 0.000000084 -0.000000395 35 1 -0.000000649 -0.000000053 0.000001168 36 1 0.000001767 -0.000000741 0.000001213 37 1 0.000002515 -0.000000799 0.000000447 38 1 0.000003305 -0.000000848 -0.000000374 39 1 0.000001901 -0.000000181 -0.000001757 40 1 0.000001052 -0.000000117 -0.000000873 41 1 -0.000001410 0.000000543 -0.000000744 42 1 -0.000003136 0.000000826 0.000000238 43 1 -0.000002536 0.000000455 0.000001217 44 1 -0.000000365 -0.000000077 0.000000874 45 1 0.000000225 -0.000000124 0.000000265 46 1 -0.000000604 0.000000151 0.000000075 47 1 -0.000000644 -0.000000003 0.000000894 48 1 -0.000001277 0.000000244 0.000000564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003456 RMS 0.000001131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000351 RMS 0.000000031 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 10 11 12 13 14 15 16 17 18 20 19 21 22 23 24 25 26 27 28 29 30 31 32 33 46 Trust test= 0.00D+00 RLast= 6.61D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 0 0 0 0 ITU= 1 1 1 -1 0 -1 -1 1 1 1 -1 1 1 -1 1 1 1 1 1 1 ITU= 0 1 1 -1 1 0 Eigenvalues --- 0.00183 0.00252 0.00316 0.00362 0.00631 Eigenvalues --- 0.00788 0.01016 0.01139 0.01361 0.01633 Eigenvalues --- 0.01647 0.01823 0.01921 0.02015 0.02047 Eigenvalues --- 0.02051 0.02122 0.02131 0.02156 0.02175 Eigenvalues --- 0.02186 0.02196 0.02210 0.02214 0.02230 Eigenvalues --- 0.02235 0.02248 0.02259 0.02266 0.02367 Eigenvalues --- 0.02481 0.02506 0.03551 0.04053 0.04358 Eigenvalues --- 0.04665 0.04999 0.05180 0.05457 0.05563 Eigenvalues --- 0.05633 0.06000 0.06106 0.06805 0.07310 Eigenvalues --- 0.07718 0.07920 0.08766 0.09766 0.12507 Eigenvalues --- 0.15319 0.15652 0.15772 0.15959 0.15992 Eigenvalues --- 0.16000 0.16003 0.16007 0.16008 0.16015 Eigenvalues --- 0.16027 0.16054 0.16123 0.16468 0.16752 Eigenvalues --- 0.19003 0.19766 0.20141 0.22031 0.22403 Eigenvalues --- 0.22883 0.23133 0.23524 0.23765 0.24043 Eigenvalues --- 0.24115 0.24602 0.24744 0.24986 0.25022 Eigenvalues --- 0.25081 0.25397 0.25541 0.26003 0.26345 Eigenvalues --- 0.29485 0.29656 0.30377 0.30573 0.32387 Eigenvalues --- 0.33223 0.33805 0.34391 0.34496 0.34552 Eigenvalues --- 0.34636 0.34779 0.35194 0.35301 0.35395 Eigenvalues --- 0.35446 0.35469 0.35507 0.35542 0.35646 Eigenvalues --- 0.35867 0.35970 0.36343 0.36782 0.37925 Eigenvalues --- 0.38836 0.39857 0.41544 0.42122 0.42285 Eigenvalues --- 0.43490 0.44138 0.45190 0.45532 0.46209 Eigenvalues --- 0.46614 0.46717 0.46938 0.47208 0.47709 Eigenvalues --- 0.48054 0.49154 0.49268 0.51436 0.52011 Eigenvalues --- 0.52990 0.53691 0.54077 0.55324 0.58942 Eigenvalues --- 0.64369 0.66378 1.22340 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-5.69170559D-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= 1.83456246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000233 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 3.29386 0.00000 0.00000 0.00000 0.00000 3.29386 R2 3.23651 -0.00000 0.00000 -0.00000 -0.00000 3.23651 R3 2.57216 0.00000 0.00000 0.00000 0.00000 2.57216 R4 2.54597 -0.00000 0.00000 -0.00000 -0.00000 2.54597 R5 2.66381 0.00000 0.00000 0.00000 0.00000 2.66381 R6 1.84002 0.00000 0.00000 0.00000 0.00000 1.84002 R7 2.56749 0.00000 0.00000 0.00000 0.00000 2.56749 R8 2.55077 0.00000 0.00000 0.00000 0.00000 2.55077 R9 2.73147 0.00000 0.00000 0.00000 0.00000 2.73147 R10 2.50707 0.00000 0.00000 0.00000 0.00000 2.50707 R11 2.56883 -0.00000 0.00000 -0.00000 -0.00000 2.56883 R12 2.49931 -0.00000 0.00000 -0.00000 -0.00000 2.49931 R13 2.46989 0.00000 0.00000 0.00000 0.00000 2.46989 R14 2.60580 -0.00000 0.00000 -0.00000 -0.00000 2.60580 R15 2.20930 -0.00000 0.00000 -0.00000 -0.00000 2.20930 R16 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 R17 2.04447 -0.00000 0.00000 -0.00000 -0.00000 2.04447 R18 2.93196 0.00000 0.00000 0.00000 0.00000 2.93196 R19 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 R20 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 R21 2.95539 -0.00000 0.00000 -0.00000 -0.00000 2.95539 R22 2.87127 0.00000 0.00000 -0.00000 -0.00000 2.87127 R23 2.88751 -0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83495 0.00000 0.00000 0.00000 0.00000 2.83495 R25 2.06851 0.00000 0.00000 0.00000 0.00000 2.06851 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06420 0.00000 0.00000 -0.00000 -0.00000 2.06420 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59902 -0.00000 0.00000 -0.00000 -0.00000 2.59902 R30 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R31 2.76607 -0.00000 0.00000 -0.00000 -0.00000 2.76607 R32 2.69102 0.00000 0.00000 0.00000 0.00000 2.69102 R33 2.65344 -0.00000 0.00000 -0.00000 -0.00000 2.65344 R34 2.65215 -0.00000 0.00000 -0.00000 -0.00000 2.65215 R35 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65395 0.00000 0.00000 0.00000 0.00000 2.65395 R38 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R39 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R40 2.61713 0.00000 0.00000 0.00000 0.00000 2.61713 R41 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R42 2.04950 -0.00000 0.00000 -0.00000 -0.00000 2.04950 R43 2.63742 0.00000 0.00000 0.00000 0.00000 2.63742 R44 2.63633 0.00000 0.00000 0.00000 0.00000 2.63633 R45 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R46 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 R47 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R48 2.62833 -0.00000 0.00000 -0.00000 -0.00000 2.62833 R49 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R50 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R51 2.04846 -0.00000 0.00000 -0.00000 -0.00000 2.04846 A1 1.55967 -0.00000 0.00000 -0.00000 -0.00000 1.55967 A2 1.85594 -0.00000 0.00000 -0.00000 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0.01394 D103 -0.00621 0.00000 0.00000 0.00000 0.00000 -0.00621 D104 3.13101 -0.00000 0.00000 -0.00000 -0.00000 3.13101 D105 0.00808 -0.00000 0.00000 -0.00000 -0.00000 0.00808 D106 3.12285 0.00000 0.00000 0.00000 0.00000 3.12285 D107 -3.10853 -0.00000 0.00000 -0.00000 -0.00000 -3.10853 D108 0.00624 -0.00000 0.00000 -0.00000 -0.00000 0.00624 D109 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D110 0.00124 -0.00000 0.00000 -0.00000 -0.00000 0.00124 D111 0.00518 -0.00000 0.00000 -0.00000 -0.00000 0.00518 D112 -3.13595 -0.00000 0.00000 0.00000 0.00000 -3.13595 D113 -3.13704 0.00000 0.00000 0.00000 0.00000 -3.13704 D114 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D115 0.00408 0.00000 0.00000 0.00000 0.00000 0.00408 D116 3.14041 0.00000 0.00000 0.00000 0.00000 3.14041 D117 -0.00413 -0.00000 0.00000 -0.00000 -0.00000 -0.00413 D118 3.13174 0.00000 0.00000 0.00000 0.00000 3.13174 D119 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D120 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D121 3.11406 0.00000 0.00000 0.00000 0.00000 3.11406 D122 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D123 -0.02194 0.00000 0.00000 0.00000 0.00000 -0.02194 D124 -3.13704 -0.00000 0.00000 -0.00000 -0.00000 -3.13704 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=-3.854260D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890240 8.112706 6.732097 2 9 0 -1.804529 10.942043 2.998715 3 9 0 2.390401 9.355622 -0.058857 4 8 0 1.185074 8.323517 4.462962 5 7 0 1.088223 11.287337 4.955008 6 7 0 2.376787 11.056254 5.318544 7 7 0 2.210884 12.976338 4.105503 8 7 0 -0.462408 7.304605 6.528021 9 7 0 3.546622 3.960612 12.096766 10 6 0 2.997475 12.100478 4.785224 11 6 0 1.015772 12.423746 4.230223 12 6 0 0.042952 10.324498 5.218876 13 6 0 0.055990 9.133193 4.224963 14 6 0 -1.257026 8.303434 4.407585 15 6 0 -1.268483 7.080387 3.491712 16 6 0 -1.411600 7.880968 5.838739 17 6 0 -2.156553 7.385183 8.098005 18 6 0 -0.861051 7.018908 7.816782 19 6 0 2.795865 4.482856 11.368445 20 6 0 0.074317 6.371316 8.737783 21 6 0 -0.235922 6.212516 10.097985 22 6 0 0.649513 5.594284 10.962718 23 6 0 1.880380 5.118546 10.482083 24 6 0 2.203297 5.274768 9.125650 25 6 0 1.308102 5.893851 8.269276 26 6 0 0.169223 9.636429 2.795788 27 6 0 1.243667 9.255300 1.990691 28 6 0 1.343007 9.741237 0.695732 29 6 0 0.407471 10.607259 0.150140 30 6 0 -0.664841 11.000041 0.944084 31 6 0 -0.761374 10.512779 2.236984 32 1 0 4.063974 12.235769 4.902380 33 1 0 0.080934 12.802380 3.838819 34 1 0 1.030317 7.881850 5.316816 35 1 0 -2.099527 8.952961 4.149762 36 1 0 -2.713765 7.254745 9.014453 37 1 0 -1.177015 6.586033 10.489426 38 1 0 0.400627 5.479002 12.012184 39 1 0 3.153653 4.907698 8.752909 40 1 0 1.555885 6.009164 7.219726 41 1 0 1.997108 8.584511 2.383453 42 1 0 0.520856 10.966078 -0.866168 43 1 0 -1.422435 11.682089 0.575422 44 1 0 -0.911159 10.853972 5.174669 45 1 0 0.179760 9.945148 6.234367 46 1 0 -0.405377 6.443569 3.699110 47 1 0 -2.177073 6.492938 3.641880 48 1 0 -1.227116 7.384089 2.442524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.808540 0.000000 3 F 8.691782 5.427976 0.000000 4 O 4.669219 4.235378 4.792171 0.000000 5 N 5.391150 3.509178 5.528656 3.005947 0.000000 6 N 6.197111 4.783101 5.639928 3.101621 1.358659 7 N 7.521660 4.635394 5.521206 4.777950 2.198806 8 N 2.566913 5.242924 7.465397 2.831404 4.554227 9 N 9.351617 12.655028 13.349238 9.104219 10.522800 10 C 7.372776 5.252887 5.600705 4.201676 2.082130 11 C 6.332563 3.415575 5.449698 4.110317 1.349810 12 C 3.973094 2.953584 5.856937 2.424825 1.445433 13 C 4.000923 2.870045 4.883653 1.409627 2.497761 14 C 2.847301 3.040877 5.861735 2.442811 3.834520 15 C 3.767741 3.929731 5.583070 2.916958 5.039219 16 C 1.743034 4.194080 7.170179 2.971756 4.316648 17 C 1.712686 6.227194 9.544204 5.025981 5.969406 18 C 2.547654 6.284498 8.835036 4.139655 5.496263 19 C 8.185556 11.529836 12.429461 8.064182 9.505219 20 C 3.980429 7.573540 9.573464 4.828972 6.285273 21 C 4.688851 8.673441 10.951627 6.182964 7.345569 22 C 6.063864 9.901828 11.775121 7.069821 8.288299 23 C 6.766550 10.173125 11.372087 6.854568 8.320460 24 C 6.302945 9.258511 10.052043 5.663243 7.401935 25 C 4.991223 7.934201 9.083669 4.517349 6.334226 26 C 5.213115 2.375185 3.627877 2.352692 2.869197 27 C 6.393406 3.626667 2.350683 2.642684 3.597292 28 C 7.550510 4.080766 1.347271 4.028262 4.538367 29 C 7.773021 3.622072 2.354207 4.941718 4.900275 30 C 6.840336 2.350269 3.611718 4.792543 4.386717 31 C 5.522541 1.361130 4.067381 3.679199 3.377663 32 H 8.289065 6.303729 5.975782 4.877178 3.123681 33 H 6.260349 2.778777 5.692597 4.654985 2.134447 34 H 4.174576 4.772288 5.737569 0.973697 3.425142 35 H 2.828376 2.316977 6.167177 3.359003 4.032305 36 H 2.444665 7.114209 10.620318 6.087634 6.869935 37 H 4.402657 8.687885 11.474466 6.701984 7.606796 38 H 6.756147 10.768016 12.833450 8.105392 9.165876 39 H 7.133330 9.700909 9.900192 5.826385 7.706481 40 H 4.942742 7.310446 8.054376 3.618492 5.762531 41 H 6.558923 4.515412 2.591172 2.247637 3.839822 42 H 8.804030 4.510578 2.596251 5.985310 5.857577 43 H 7.266333 2.562423 4.511372 5.761256 5.063596 44 H 3.722483 2.353857 6.366722 3.362131 2.057568 45 H 3.609775 3.924366 6.696205 2.603502 2.064834 46 H 4.261405 4.762820 5.515320 2.578219 5.222089 47 H 3.561137 4.510763 6.538519 3.915256 5.947497 48 H 4.658036 3.647163 4.819780 3.283802 5.187361 6 7 8 9 10 6 N 0.000000 7 N 2.277217 0.000000 8 N 4.857852 6.721877 0.000000 9 N 9.882354 12.121377 7.633186 0.000000 10 C 1.326683 1.359366 6.165105 10.955255 0.000000 11 C 2.215139 1.322576 5.802627 11.828454 2.083188 12 C 2.447895 3.601636 3.330016 10.004005 3.474387 13 C 3.206273 4.407676 2.986058 10.045167 4.215567 14 C 4.648921 5.826979 2.474940 10.052792 5.714975 15 C 5.694983 6.873498 3.149477 10.342397 6.713634 16 C 4.970404 6.487626 1.307008 8.894721 6.193068 17 C 6.461682 8.140982 2.311162 7.761699 7.731269 18 C 5.746734 7.661680 1.378928 6.862872 7.064058 19 C 8.943516 11.190700 6.481382 1.169113 10.070135 20 C 6.240289 8.345612 2.458078 5.399182 7.549230 21 C 7.289108 9.361943 3.740133 4.834650 8.564366 22 C 8.041970 10.195783 4.881404 3.513999 9.273883 23 C 7.884474 10.124964 5.089412 2.593140 9.080169 24 C 6.924575 9.193265 4.239564 3.515544 8.127751 25 C 6.041466 8.265207 2.856029 4.837154 7.315383 26 C 3.640541 4.127799 4.445888 11.407450 4.245986 27 C 3.949937 4.387945 5.225253 11.639161 4.356638 28 C 4.916133 4.779710 6.573606 12.971319 5.002722 29 C 5.549073 4.950731 7.234748 14.026905 5.515599 30 C 5.328280 4.708516 6.699073 13.844576 5.420136 31 C 4.431640 4.288916 5.366075 12.597817 4.810744 32 H 2.100249 2.148813 6.888194 10.977479 1.081411 33 H 3.241833 2.153617 6.144311 12.584972 3.145561 34 H 3.448163 5.367944 2.007102 8.226519 4.684989 35 H 5.082055 5.896538 3.324659 10.952507 6.024127 36 H 7.350165 9.004809 3.354614 7.716503 8.601498 37 H 7.703921 9.647193 4.088977 5.638185 8.965120 38 H 8.933967 11.045483 5.844117 3.494273 10.139848 39 H 7.085416 9.358960 4.875570 3.497538 8.216021 40 H 5.455409 7.659564 2.496023 5.652001 6.716330 41 H 3.855960 4.722214 4.986464 10.868757 4.373930 42 H 6.457808 5.622709 8.309466 15.042256 6.273654 43 H 6.109253 5.228534 7.451003 14.732756 6.118258 44 H 3.297304 3.923609 3.825042 10.738047 4.121027 45 H 2.626827 4.224410 2.733327 9.028740 3.832098 46 H 5.624933 7.048904 2.957596 9.607496 6.690266 47 H 6.661283 7.842422 3.453793 10.519432 7.715418 48 H 5.894439 6.771897 4.157208 11.301024 6.751277 11 12 13 14 15 11 C 0.000000 12 C 2.516078 0.000000 13 C 3.427674 1.551529 0.000000 14 C 4.708932 2.536304 1.563925 0.000000 15 C 5.857875 3.902207 2.550666 1.528005 0.000000 16 C 5.395950 2.910462 2.515186 1.500191 2.483938 17 C 7.100035 4.665489 4.790756 3.907881 4.701011 18 C 6.752639 4.300380 4.267590 3.664618 4.344653 19 C 10.825002 8.917428 8.953317 8.914949 9.236288 20 C 7.605020 5.292574 5.290921 4.925055 5.461424 21 C 8.635782 6.386851 6.565664 6.147783 6.742568 22 C 9.596987 7.465559 7.633707 7.344668 7.855135 23 C 9.653975 7.627544 7.654890 7.542304 7.913877 24 C 8.745474 6.740160 6.596598 6.588384 6.859649 25 C 7.683680 5.525956 5.330815 5.224809 5.556238 26 C 3.247057 2.522050 1.519411 2.531591 3.014077 27 C 3.886707 3.606394 2.533270 3.605675 3.646123 28 C 4.449221 4.742274 3.805470 4.754504 4.660205 29 C 4.507409 5.089687 4.347482 5.118985 5.139432 30 C 3.956022 4.385336 3.843031 4.429245 4.713648 31 C 3.283754 3.094199 2.554095 3.136620 3.689555 32 H 3.127086 4.463378 5.113591 6.634842 7.550037 33 H 1.081888 2.836529 3.689534 4.728017 5.889195 34 H 4.670087 2.636477 1.925439 2.497273 3.042668 35 H 4.664537 2.759408 2.164346 1.094608 2.151790 36 H 7.969746 5.606182 5.842886 4.944195 5.711384 37 H 8.835429 6.575952 6.873996 6.320178 7.015750 38 H 10.448291 8.351994 8.608873 8.279804 8.828862 39 H 9.028632 7.176878 6.924783 7.061654 7.208055 40 H 7.097585 4.991441 4.580158 4.591763 4.798194 41 H 4.371876 3.858225 2.731327 3.842590 3.762275 42 H 5.323809 6.137408 5.430947 6.169523 6.106673 43 H 4.455612 5.054906 4.690603 5.111570 5.450148 44 H 2.658802 1.092074 2.190525 2.685756 4.147285 45 H 3.295293 1.092633 2.170783 2.845473 4.222135 46 H 6.169624 4.191932 2.779111 2.164795 1.092476 47 H 6.761278 4.700668 3.506779 2.170411 1.092328 48 H 5.798668 4.238774 2.807635 2.169690 1.093042 16 17 18 19 20 16 C 0.000000 17 C 2.430029 0.000000 18 C 2.226860 1.375343 0.000000 19 C 7.734829 6.606491 5.693761 0.000000 20 C 3.590467 2.532592 1.463739 4.230070 0.000000 21 C 4.723042 3.010629 2.498988 3.714503 1.404142 22 C 5.977648 4.391799 3.769386 2.450860 2.425895 23 C 6.326828 5.207523 4.269736 1.424027 2.806043 24 C 5.537468 4.951586 3.761036 2.451202 2.425988 25 C 4.153664 3.775875 2.485101 3.716072 1.403459 26 C 3.852297 6.212153 5.755281 10.341616 6.780654 27 C 4.873059 7.235891 6.585941 10.636156 7.430208 28 C 6.123641 8.520068 7.935887 11.986166 8.811386 29 C 6.565199 8.951233 8.559370 13.002428 9.581327 30 C 5.851830 8.152975 7.944929 12.771746 9.094679 31 C 4.507977 6.788222 6.584164 11.506411 7.753095 32 H 7.058539 8.510885 7.743723 10.174760 8.063466 33 H 5.517937 7.245208 7.082377 11.544722 8.084459 34 H 2.497071 4.258853 3.251426 7.161881 3.859879 35 H 2.115433 4.248507 4.326826 9.800821 5.695650 36 H 3.488975 1.080451 2.218690 6.601567 2.937754 37 H 4.833298 2.705000 2.725847 4.580372 2.163374 38 H 6.867681 5.049108 4.643764 2.672802 3.409459 39 H 6.178532 5.896195 4.631564 2.673861 3.409504 40 H 3.770510 4.055490 2.686566 4.591191 2.151905 41 H 4.904412 7.165709 6.335712 9.909171 6.998061 42 H 7.629421 10.017372 9.637605 14.031878 10.655849 43 H 6.492391 8.694342 8.631205 13.642300 9.852345 44 H 3.087099 4.704190 4.657358 9.627877 5.810434 45 H 2.636245 3.935089 3.485714 7.939735 4.364686 46 H 2.767058 4.827373 4.182567 8.538796 5.061971 47 H 2.709015 4.544620 4.408895 9.405868 5.572412 48 H 3.437324 5.731346 5.399074 10.211444 6.507666 21 22 23 24 25 21 C 0.000000 22 C 1.383463 0.000000 23 C 2.413097 1.404410 0.000000 24 C 2.788297 2.427170 1.403065 0.000000 25 C 2.414484 2.788925 2.413527 1.384924 0.000000 26 C 8.075233 9.125149 9.078461 7.951648 6.727779 27 C 8.784983 9.708415 9.466883 8.226371 7.122087 28 C 10.165985 11.094555 10.836545 9.578777 8.494832 29 C 10.894372 11.920585 11.791713 10.593406 9.431211 30 C 10.339162 11.459614 11.491021 10.389562 9.144623 31 C 8.975728 10.115365 10.200895 9.147664 7.874375 32 H 9.042289 9.617461 9.303549 8.351866 7.690952 33 H 9.094166 10.150362 10.315632 9.440337 8.298353 34 H 5.220116 6.103620 5.919328 4.762350 3.570200 35 H 6.809142 8.078014 8.404802 7.536768 6.159585 36 H 2.898274 4.226643 5.274794 5.301904 4.310770 37 H 1.085540 2.131614 3.391347 3.873734 3.403526 38 H 2.146485 1.084719 2.158890 3.409312 3.873625 39 H 3.873113 3.409600 2.157713 1.084828 2.147663 40 H 3.396513 3.873451 3.397274 2.142668 1.084550 41 H 8.374173 9.184838 8.809900 7.513597 6.508248 42 H 11.974210 12.992123 12.838409 11.621448 10.478721 43 H 11.045508 12.216802 12.334124 11.283001 10.007743 44 H 6.799860 7.975056 8.297978 7.512497 6.253361 45 H 5.388216 6.442669 6.650660 5.853775 4.671940 46 H 6.405286 7.388780 7.279360 6.133402 4.911682 47 H 6.747443 7.898850 8.070951 7.123434 5.823928 48 H 7.807761 8.906112 8.911999 7.802637 6.526805 26 27 28 29 30 26 C 0.000000 27 C 1.395662 0.000000 28 C 2.408110 1.386695 0.000000 29 C 2.828203 2.432005 1.386684 0.000000 30 C 2.446203 2.789607 2.382796 1.390855 0.000000 31 C 1.395084 2.379517 2.720138 2.393751 1.385039 32 H 5.134529 5.031427 5.596628 6.213361 6.289422 33 H 3.334509 4.165249 4.565350 4.304827 3.490573 34 H 3.189923 3.604857 4.990943 5.874550 5.631826 35 H 2.729029 3.991233 4.939913 5.001871 4.065124 36 H 7.256433 8.306426 9.583379 9.977851 9.129961 37 H 8.385066 9.231099 10.593501 11.206324 10.528976 38 H 10.113343 10.742508 12.129173 12.923126 12.414505 39 H 8.170374 8.263007 9.568680 10.678677 10.614861 40 H 5.886520 6.162604 7.519055 8.511192 8.320106 41 H 2.148887 1.082540 2.148084 3.406779 3.872020 42 H 3.911718 3.407471 2.148418 1.083738 2.164265 43 H 3.412935 3.873034 3.380687 2.164412 1.083997 44 H 2.882483 4.163742 5.136178 5.200533 4.240266 45 H 3.452426 4.429061 5.663145 6.124383 5.460151 46 H 3.367568 3.680200 4.790798 5.531024 5.330941 47 H 4.012793 4.696651 5.623362 5.983290 5.466162 48 H 2.673499 3.132148 3.900380 4.279688 3.954312 31 32 33 34 35 31 C 0.000000 32 H 5.775553 0.000000 33 H 2.918498 4.161348 0.000000 34 H 4.429143 5.322729 5.224693 0.000000 35 H 2.807562 7.023675 4.434988 3.507879 0.000000 36 H 7.769215 9.362558 8.085405 5.299427 5.189069 37 H 9.148491 9.518538 9.189993 5.771252 6.829694 38 H 11.056387 10.470116 10.978979 7.141299 8.951919 39 H 9.444662 8.328017 9.793665 5.016061 8.071494 40 H 7.104925 7.101494 7.730058 2.721074 5.608267 41 H 3.368811 4.893732 4.855948 3.167497 4.476384 42 H 3.388089 6.887812 5.069758 6.928297 6.006546 43 H 2.136604 7.009266 3.763633 6.552757 4.547801 44 H 2.961223 5.170634 2.562233 3.552893 2.465055 45 H 4.145722 4.701941 3.729905 2.412996 3.244251 46 H 4.338550 7.414347 6.378910 2.597468 3.061091 47 H 4.487433 8.574359 6.704210 3.875801 2.513100 48 H 3.169836 7.588500 5.746174 3.688539 2.477322 36 37 38 39 40 36 H 0.000000 37 H 2.232560 0.000000 38 H 4.673233 2.456271 0.000000 39 H 6.324843 4.958527 4.304465 0.000000 40 H 4.796085 4.300286 4.958160 2.473204 0.000000 41 H 8.242012 8.931728 10.242334 7.444899 5.496965 42 H 11.039177 12.288900 13.999087 11.668857 9.540648 43 H 9.616971 11.149775 13.137784 11.563055 9.230344 44 H 5.563071 6.821482 8.795607 8.042678 5.808678 45 H 4.831111 5.588382 7.306053 6.368908 4.284463 46 H 5.851455 6.835503 8.407570 6.369182 4.053393 47 H 5.452790 6.920814 8.816722 7.553293 5.193264 48 H 6.739221 8.086534 9.892285 8.071221 5.697120 41 42 43 44 45 41 H 0.000000 42 H 4.290830 0.000000 43 H 4.955526 2.523338 0.000000 44 H 4.625944 6.209263 4.701090 0.000000 45 H 4.470305 7.181661 6.132508 1.771730 0.000000 46 H 3.476567 6.492516 6.183359 4.678113 4.362450 47 H 4.835504 6.900022 6.074531 4.792765 4.918679 48 H 3.440948 5.180106 4.690098 4.427701 4.787108 46 47 48 46 H 0.000000 47 H 1.773307 0.000000 48 H 1.771677 1.770600 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): 0.2419950 0.0696856 0.0645652 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 3124.6378969944 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-12668.chk" B after Tr= 0.000000 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 182. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3117 784. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 729. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3125 1498. Error on total polarization charges = 0.00862 SCF Done: E(RM06L) = -1795.28593495 A.U. after 2 cycles NFock= 2 Conv=0.97D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000561 -0.000000445 0.000001418 2 9 -0.000001370 0.000000125 0.000001296 3 9 -0.000002620 0.000000909 -0.000000840 4 8 -0.000000472 0.000000221 -0.000000390 5 7 -0.000000389 0.000000134 0.000000037 6 7 -0.000000385 0.000000261 -0.000000660 7 7 -0.000001025 0.000000456 -0.000000317 8 7 0.000000519 -0.000000197 0.000000216 9 7 0.000003398 -0.000000499 -0.000002142 10 6 -0.000000629 0.000000215 -0.000000701 11 6 -0.000001022 0.000000128 0.000000195 12 6 -0.000000267 0.000000022 0.000000382 13 6 -0.000000616 0.000000156 0.000000159 14 6 -0.000000473 -0.000000008 0.000000693 15 6 -0.000000757 0.000000099 0.000000546 16 6 0.000000352 -0.000000266 0.000000774 17 6 0.000001316 -0.000000587 0.000001025 18 6 0.000001295 -0.000000389 0.000000233 19 6 0.000003355 -0.000000694 -0.000001393 20 6 0.000001694 -0.000000439 -0.000000171 21 6 0.000002351 -0.000000648 -0.000000039 22 6 0.000002714 -0.000000647 -0.000000472 23 6 0.000002501 -0.000000417 -0.000001268 24 6 0.000002016 -0.000000281 -0.000001389 25 6 0.000001526 -0.000000261 -0.000000796 26 6 -0.000001253 0.000000293 0.000000177 27 6 -0.000001731 0.000000569 -0.000000290 28 6 -0.000002279 0.000000662 -0.000000236 29 6 -0.000002583 0.000000676 0.000000186 30 6 -0.000002363 0.000000520 0.000000778 31 6 -0.000001627 0.000000243 0.000000831 32 1 -0.000000585 0.000000442 -0.000001238 33 1 -0.000001158 0.000000201 0.000000657 34 1 0.000000011 0.000000088 -0.000000420 35 1 -0.000000645 -0.000000070 0.000001177 36 1 0.000001730 -0.000000749 0.000001261 37 1 0.000002486 -0.000000792 0.000000453 38 1 0.000003313 -0.000000850 -0.000000402 39 1 0.000001875 -0.000000167 -0.000001741 40 1 0.000001049 -0.000000112 -0.000000868 41 1 -0.000001441 0.000000575 -0.000000774 42 1 -0.000003139 0.000000842 0.000000208 43 1 -0.000002559 0.000000479 0.000001201 44 1 -0.000000342 -0.000000084 0.000000871 45 1 0.000000215 -0.000000103 0.000000231 46 1 -0.000000623 0.000000163 0.000000069 47 1 -0.000000645 -0.000000007 0.000000892 48 1 -0.000001280 0.000000235 0.000000581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003398 RMS 0.000001132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000277 RMS 0.000000028 Search for a local minimum. Step number 47 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 20 19 21 22 23 24 25 26 27 28 29 30 31 32 33 47 Trust test= 0.00D+00 RLast= 6.68D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 0 0 0 ITU= 0 1 1 1 -1 0 -1 -1 1 1 1 -1 1 1 -1 1 1 1 1 1 ITU= 1 0 1 1 -1 1 0 Eigenvalues --- 0.00182 0.00254 0.00311 0.00362 0.00629 Eigenvalues --- 0.00789 0.01015 0.01139 0.01362 0.01631 Eigenvalues --- 0.01646 0.01823 0.01922 0.02014 0.02047 Eigenvalues --- 0.02051 0.02122 0.02131 0.02156 0.02175 Eigenvalues --- 0.02186 0.02196 0.02210 0.02215 0.02231 Eigenvalues --- 0.02235 0.02248 0.02259 0.02266 0.02366 Eigenvalues --- 0.02487 0.02506 0.03555 0.04059 0.04360 Eigenvalues --- 0.04667 0.05000 0.05178 0.05453 0.05563 Eigenvalues --- 0.05633 0.06001 0.06107 0.06802 0.07316 Eigenvalues --- 0.07720 0.07912 0.08761 0.09762 0.12510 Eigenvalues --- 0.15320 0.15652 0.15769 0.15948 0.15992 Eigenvalues --- 0.16000 0.16003 0.16006 0.16009 0.16015 Eigenvalues --- 0.16028 0.16055 0.16124 0.16478 0.16756 Eigenvalues --- 0.18995 0.19778 0.20131 0.22031 0.22403 Eigenvalues --- 0.22880 0.23138 0.23525 0.23764 0.24052 Eigenvalues --- 0.24131 0.24606 0.24745 0.24987 0.25021 Eigenvalues --- 0.25081 0.25403 0.25520 0.26003 0.26348 Eigenvalues --- 0.29487 0.29661 0.30389 0.30608 0.32405 Eigenvalues --- 0.33220 0.33804 0.34388 0.34496 0.34553 Eigenvalues --- 0.34639 0.34776 0.35193 0.35304 0.35395 Eigenvalues --- 0.35446 0.35468 0.35508 0.35541 0.35645 Eigenvalues --- 0.35874 0.35971 0.36333 0.36780 0.37919 Eigenvalues --- 0.38825 0.39844 0.41539 0.42142 0.42286 Eigenvalues --- 0.43598 0.44138 0.45192 0.45485 0.46206 Eigenvalues --- 0.46624 0.46721 0.46938 0.47203 0.47717 Eigenvalues --- 0.48052 0.49163 0.49281 0.51438 0.52022 Eigenvalues --- 0.52972 0.53700 0.54124 0.55324 0.58898 Eigenvalues --- 0.64458 0.66327 1.22362 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-4.43708916D-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= 1.81552223D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000396 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 0.00000 0.00000 0.00000 0.00000 3.29386 R2 3.23651 0.00000 0.00000 0.00000 0.00000 3.23651 R3 2.57216 0.00000 0.00000 -0.00000 -0.00000 2.57216 R4 2.54597 -0.00000 0.00000 -0.00000 -0.00000 2.54597 R5 2.66381 -0.00000 0.00000 -0.00000 -0.00000 2.66381 R6 1.84002 -0.00000 0.00000 -0.00000 -0.00000 1.84002 R7 2.56749 -0.00000 0.00000 -0.00000 -0.00000 2.56749 R8 2.55077 -0.00000 0.00000 -0.00000 -0.00000 2.55077 R9 2.73147 -0.00000 0.00000 -0.00000 -0.00000 2.73147 R10 2.50707 -0.00000 0.00000 -0.00000 -0.00000 2.50707 R11 2.56883 0.00000 0.00000 0.00000 0.00000 2.56883 R12 2.49931 0.00000 0.00000 0.00000 0.00000 2.49931 R13 2.46989 -0.00000 0.00000 -0.00000 -0.00000 2.46989 R14 2.60580 -0.00000 0.00000 -0.00000 -0.00000 2.60580 R15 2.20930 -0.00000 0.00000 -0.00000 -0.00000 2.20930 R16 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 R17 2.04447 0.00000 0.00000 0.00000 0.00000 2.04447 R18 2.93196 -0.00000 0.00000 -0.00000 -0.00000 2.93196 R19 2.06372 -0.00000 0.00000 -0.00000 -0.00000 2.06372 R20 2.06478 -0.00000 0.00000 -0.00000 -0.00000 2.06478 R21 2.95539 0.00000 0.00000 -0.00000 -0.00000 2.95539 R22 2.87127 -0.00000 0.00000 -0.00000 -0.00000 2.87127 R23 2.88751 0.00000 0.00000 0.00000 0.00000 2.88751 R24 2.83495 0.00000 0.00000 0.00000 0.00000 2.83495 R25 2.06851 -0.00000 0.00000 -0.00000 -0.00000 2.06851 R26 2.06448 -0.00000 0.00000 -0.00000 -0.00000 2.06448 R27 2.06420 0.00000 0.00000 0.00000 0.00000 2.06420 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R29 2.59902 0.00000 0.00000 0.00000 0.00000 2.59902 R30 2.04176 0.00000 0.00000 0.00000 0.00000 2.04176 R31 2.76607 0.00000 0.00000 0.00000 0.00000 2.76607 R32 2.69102 0.00000 0.00000 0.00000 0.00000 2.69102 R33 2.65344 0.00000 0.00000 0.00000 0.00000 2.65344 R34 2.65215 0.00000 0.00000 0.00000 0.00000 2.65215 R35 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R36 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65395 0.00000 0.00000 0.00000 0.00000 2.65395 R38 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R39 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R40 2.61713 0.00000 0.00000 0.00000 0.00000 2.61713 R41 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R42 2.04950 -0.00000 0.00000 -0.00000 -0.00000 2.04950 R43 2.63742 -0.00000 0.00000 -0.00000 -0.00000 2.63742 R44 2.63633 -0.00000 0.00000 -0.00000 -0.00000 2.63633 R45 2.62047 -0.00000 0.00000 -0.00000 -0.00000 2.62047 R46 2.04570 -0.00000 0.00000 -0.00000 -0.00000 2.04570 R47 2.62045 0.00000 0.00000 0.00000 0.00000 2.62045 R48 2.62833 0.00000 0.00000 0.00000 0.00000 2.62833 R49 2.04797 0.00000 0.00000 0.00000 0.00000 2.04797 R50 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 R51 2.04846 0.00000 0.00000 0.00000 0.00000 2.04846 A1 1.55967 -0.00000 0.00000 -0.00000 -0.00000 1.55967 A2 1.85594 0.00000 0.00000 0.00000 0.00000 1.85594 A3 1.91534 0.00000 0.00000 0.00000 0.00000 1.91534 A4 2.12199 -0.00000 0.00000 0.00000 0.00000 2.12199 A5 2.23956 -0.00000 0.00000 -0.00000 -0.00000 2.23956 A6 1.77448 0.00000 0.00000 0.00000 0.00000 1.77448 A7 1.77881 -0.00000 0.00000 -0.00000 -0.00000 1.77881 A8 1.95444 0.00000 0.00000 0.00000 0.00000 1.95444 A9 2.02353 -0.00000 0.00000 -0.00000 -0.00000 2.02353 A10 2.11334 0.00000 0.00000 0.00000 0.00000 2.11334 A11 2.14627 -0.00000 0.00000 -0.00000 -0.00000 2.14627 A12 1.93253 -0.00000 0.00000 -0.00000 -0.00000 1.93253 A13 2.13564 0.00000 0.00000 0.00000 0.00000 2.13564 A14 2.21488 -0.00000 0.00000 -0.00000 -0.00000 2.21488 A15 1.96974 -0.00000 0.00000 -0.00000 -0.00000 1.96974 A16 1.87701 0.00000 0.00000 0.00000 0.00000 1.87701 A17 1.88640 -0.00000 0.00000 -0.00000 -0.00000 1.88640 A18 1.93230 0.00000 0.00000 -0.00000 -0.00000 1.93230 A19 1.90471 0.00000 0.00000 0.00000 0.00000 1.90471 A20 1.89161 -0.00000 0.00000 0.00000 0.00000 1.89161 A21 1.91729 -0.00000 0.00000 -0.00000 -0.00000 1.91729 A22 1.92624 -0.00000 0.00000 -0.00000 -0.00000 1.92624 A23 1.86435 0.00000 0.00000 -0.00000 -0.00000 1.86435 A24 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A25 1.92717 0.00000 0.00000 -0.00000 -0.00000 1.92717 A26 1.92637 -0.00000 0.00000 0.00000 0.00000 1.92637 A27 1.94011 0.00000 0.00000 0.00000 0.00000 1.94011 A28 1.92550 -0.00000 0.00000 0.00000 0.00000 1.92550 A29 1.87954 0.00000 0.00000 0.00000 0.00000 1.87954 A30 1.92371 -0.00000 0.00000 -0.00000 -0.00000 1.92371 A31 1.90499 -0.00000 0.00000 -0.00000 -0.00000 1.90499 A32 1.88862 0.00000 0.00000 -0.00000 -0.00000 1.88862 A33 1.92502 0.00000 0.00000 -0.00000 -0.00000 1.92502 A34 1.93296 0.00000 0.00000 0.00000 0.00000 1.93296 A35 1.93121 0.00000 0.00000 0.00000 0.00000 1.93121 A36 1.89396 -0.00000 0.00000 0.00000 0.00000 1.89396 A37 1.89050 -0.00000 0.00000 0.00000 0.00000 1.89050 A38 1.88901 -0.00000 0.00000 -0.00000 -0.00000 1.88901 A39 1.98713 0.00000 0.00000 0.00000 0.00000 1.98713 A40 2.13994 -0.00000 0.00000 -0.00000 -0.00000 2.13994 A41 2.15611 -0.00000 0.00000 0.00000 0.00000 2.15611 A42 1.93218 -0.00000 0.00000 -0.00000 -0.00000 1.93218 A43 2.10229 0.00000 0.00000 -0.00000 -0.00000 2.10229 A44 2.24858 0.00000 0.00000 0.00000 0.00000 2.24858 A45 1.99132 0.00000 0.00000 0.00000 0.00000 1.99132 A46 2.08862 0.00000 0.00000 0.00000 0.00000 2.08862 A47 2.20321 -0.00000 0.00000 -0.00000 -0.00000 2.20321 A48 2.11574 -0.00000 0.00000 0.00000 0.00000 2.11574 A49 2.09698 -0.00000 0.00000 0.00000 0.00000 2.09698 A50 2.07047 0.00000 0.00000 -0.00000 -0.00000 2.07047 A51 2.11136 0.00000 0.00000 0.00000 0.00000 2.11136 A52 2.09664 -0.00000 0.00000 0.00000 0.00000 2.09664 A53 2.07513 -0.00000 0.00000 -0.00000 -0.00000 2.07513 A54 2.09254 -0.00000 0.00000 -0.00000 -0.00000 2.09254 A55 2.10062 0.00000 0.00000 0.00000 0.00000 2.10062 A56 2.09002 -0.00000 0.00000 -0.00000 -0.00000 2.09002 A57 2.09629 -0.00000 0.00000 -0.00000 -0.00000 2.09629 A58 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A59 2.08846 0.00000 0.00000 -0.00000 -0.00000 2.08846 A60 2.09302 -0.00000 0.00000 -0.00000 -0.00000 2.09302 A61 2.08992 -0.00000 0.00000 -0.00000 -0.00000 2.08992 A62 2.10024 0.00000 0.00000 0.00000 0.00000 2.10024 A63 2.11052 0.00000 0.00000 0.00000 0.00000 2.11052 A64 2.08028 0.00000 0.00000 0.00000 0.00000 2.08028 A65 2.09238 -0.00000 0.00000 -0.00000 -0.00000 2.09238 A66 2.10543 0.00000 0.00000 -0.00000 -0.00000 2.10543 A67 2.13543 -0.00000 0.00000 -0.00000 -0.00000 2.13543 A68 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 A69 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A70 2.08947 -0.00000 0.00000 0.00000 0.00000 2.08947 A71 2.10145 -0.00000 0.00000 -0.00000 -0.00000 2.10145 A72 2.06966 0.00000 0.00000 0.00000 0.00000 2.06966 A73 2.07473 -0.00000 0.00000 -0.00000 -0.00000 2.07473 A74 2.13879 0.00000 0.00000 0.00000 0.00000 2.13879 A75 2.06226 -0.00000 0.00000 -0.00000 -0.00000 2.06226 A76 2.10037 0.00000 0.00000 0.00000 0.00000 2.10037 A77 2.12055 0.00000 0.00000 -0.00000 -0.00000 2.12055 A78 2.07972 -0.00000 0.00000 -0.00000 -0.00000 2.07972 A79 2.12043 0.00000 0.00000 0.00000 0.00000 2.12043 A80 2.08302 0.00000 0.00000 0.00000 0.00000 2.08302 A81 2.07735 0.00000 0.00000 0.00000 0.00000 2.07735 A82 2.05428 -0.00000 0.00000 -0.00000 -0.00000 2.05428 A83 2.15125 0.00000 0.00000 0.00000 0.00000 2.15125 A84 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 A85 3.14217 0.00000 0.00000 0.00000 0.00000 3.14217 D1 0.00005 -0.00000 0.00000 0.00000 0.00000 0.00005 D2 3.13717 -0.00000 0.00000 -0.00000 -0.00000 3.13717 D3 0.00456 0.00000 0.00000 0.00000 0.00000 0.00456 D4 -3.12094 0.00000 0.00000 -0.00000 -0.00000 -3.12094 D5 1.21981 0.00000 0.00000 -0.00000 -0.00000 1.21981 D6 -0.87828 -0.00000 0.00000 -0.00000 -0.00000 -0.87829 D7 -2.97286 -0.00000 0.00000 -0.00000 -0.00000 -2.97286 D8 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D9 3.04110 0.00000 0.00000 0.00000 0.00000 3.04110 D10 -0.01284 -0.00000 0.00000 -0.00000 -0.00000 -0.01284 D11 -3.13735 0.00000 0.00000 0.00000 0.00000 -3.13735 D12 -3.03403 -0.00000 0.00000 -0.00000 -0.00000 -3.03403 D13 0.12464 0.00000 0.00000 -0.00000 -0.00000 0.12464 D14 -1.35174 0.00000 0.00000 -0.00000 -0.00000 -1.35174 D15 2.79517 -0.00000 0.00000 -0.00000 -0.00000 2.79517 D16 0.75633 -0.00000 0.00000 -0.00000 -0.00000 0.75633 D17 1.65675 0.00000 0.00000 -0.00000 -0.00000 1.65675 D18 -0.47952 -0.00000 0.00000 -0.00000 -0.00000 -0.47952 D19 -2.51836 0.00000 0.00000 -0.00000 -0.00000 -2.51836 D20 -0.00505 0.00000 0.00000 0.00000 0.00000 -0.00505 D21 3.12659 -0.00000 0.00000 -0.00000 -0.00000 3.12659 D22 -0.00224 -0.00000 0.00000 -0.00000 -0.00000 -0.00224 D23 -3.13367 -0.00000 0.00000 -0.00000 -0.00000 -3.13367 D24 0.00890 0.00000 0.00000 0.00000 0.00000 0.00890 D25 3.13245 -0.00000 0.00000 -0.00000 -0.00000 3.13245 D26 -0.00468 -0.00000 0.00000 -0.00000 -0.00000 -0.00468 D27 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D28 0.00838 0.00000 0.00000 0.00000 0.00000 0.00838 D29 -3.14073 0.00000 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0.01394 0.00000 0.00000 0.00000 0.00000 0.01394 D103 -0.00621 -0.00000 0.00000 0.00000 0.00000 -0.00621 D104 3.13101 0.00000 0.00000 0.00000 0.00000 3.13101 D105 0.00808 0.00000 0.00000 -0.00000 -0.00000 0.00808 D106 3.12285 0.00000 0.00000 -0.00000 -0.00000 3.12285 D107 -3.10853 0.00000 0.00000 0.00000 0.00000 -3.10853 D108 0.00624 -0.00000 0.00000 -0.00000 -0.00000 0.00624 D109 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D110 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D111 0.00518 -0.00000 0.00000 0.00000 0.00000 0.00518 D112 -3.13595 -0.00000 0.00000 0.00000 0.00000 -3.13595 D113 -3.13704 -0.00000 0.00000 -0.00000 -0.00000 -3.13704 D114 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D115 0.00408 -0.00000 0.00000 -0.00000 -0.00000 0.00408 D116 3.14041 -0.00000 0.00000 -0.00000 -0.00000 3.14041 D117 -0.00413 0.00000 0.00000 0.00000 0.00000 -0.00413 D118 3.13174 -0.00000 0.00000 -0.00000 -0.00000 3.13174 D119 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14040 D120 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D121 3.11406 -0.00000 0.00000 -0.00000 -0.00000 3.11406 D122 -0.00104 -0.00000 0.00000 -0.00000 -0.00000 -0.00104 D123 -0.02194 -0.00000 0.00000 -0.00000 -0.00000 -0.02194 D124 -3.13704 0.00000 0.00000 0.00000 0.00000 -3.13704 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-4.045313D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890242 8.112702 6.732096 2 9 0 -1.804530 10.942044 2.998715 3 9 0 2.390400 9.355622 -0.058858 4 8 0 1.185073 8.323516 4.462961 5 7 0 1.088226 11.287335 4.955008 6 7 0 2.376789 11.056250 5.318546 7 7 0 2.210890 12.976334 4.105505 8 7 0 -0.462408 7.304607 6.528021 9 7 0 3.546625 3.960618 12.096767 10 6 0 2.997478 12.100473 4.785227 11 6 0 1.015777 12.423743 4.230223 12 6 0 0.042952 10.324498 5.218875 13 6 0 0.055989 9.133193 4.224963 14 6 0 -1.257028 8.303435 4.407585 15 6 0 -1.268486 7.080388 3.491712 16 6 0 -1.411601 7.880968 5.838739 17 6 0 -2.156555 7.385179 8.098004 18 6 0 -0.861052 7.018907 7.816781 19 6 0 2.795867 4.482860 11.368446 20 6 0 0.074317 6.371317 8.737783 21 6 0 -0.235924 6.212512 10.097984 22 6 0 0.649512 5.594282 10.962717 23 6 0 1.880381 5.118550 10.482083 24 6 0 2.203301 5.274775 9.125652 25 6 0 1.308104 5.893857 8.269277 26 6 0 0.169222 9.636429 2.795788 27 6 0 1.243666 9.255300 1.990690 28 6 0 1.343006 9.741237 0.695731 29 6 0 0.407470 10.607260 0.150139 30 6 0 -0.664842 11.000041 0.944084 31 6 0 -0.761374 10.512779 2.236984 32 1 0 4.063978 12.235762 4.902385 33 1 0 0.080941 12.802379 3.838817 34 1 0 1.030316 7.881850 5.316815 35 1 0 -2.099528 8.952963 4.149763 36 1 0 -2.713768 7.254740 9.014451 37 1 0 -1.177020 6.586025 10.489424 38 1 0 0.400624 5.478995 12.012183 39 1 0 3.153659 4.907710 8.752911 40 1 0 1.555890 6.009174 7.219728 41 1 0 1.997106 8.584511 2.383452 42 1 0 0.520855 10.966079 -0.866169 43 1 0 -1.422436 11.682090 0.575422 44 1 0 -0.911158 10.853974 5.174668 45 1 0 0.179759 9.945148 6.234367 46 1 0 -0.405380 6.443570 3.699109 47 1 0 -2.177076 6.492940 3.641880 48 1 0 -1.227120 7.384090 2.442524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.808543 0.000000 3 F 8.691783 5.427976 0.000000 4 O 4.669220 4.235378 4.792171 0.000000 5 N 5.391154 3.509180 5.528655 3.005946 0.000000 6 N 6.197113 4.783104 5.639929 3.101620 1.358659 7 N 7.521665 4.635398 5.521205 4.777948 2.198806 8 N 2.566913 5.242923 7.465397 2.831404 4.554225 9 N 9.351618 12.655027 13.349237 9.104219 10.522795 10 C 7.372779 5.252891 5.600707 4.201675 2.082130 11 C 6.332569 3.415578 5.449695 4.110315 1.349810 12 C 3.973098 2.953585 5.856936 2.424825 1.445433 13 C 4.000925 2.870045 4.883653 1.409627 2.497761 14 C 2.847301 3.040877 5.861735 2.442811 3.834521 15 C 3.767739 3.929730 5.583071 2.916958 5.039219 16 C 1.743034 4.194081 7.170179 2.971755 4.316648 17 C 1.712686 6.227195 9.544204 5.025982 5.969409 18 C 2.547654 6.284498 8.835036 4.139655 5.496263 19 C 8.185557 11.529835 12.429460 8.064181 9.505214 20 C 3.980429 7.573540 9.573464 4.828971 6.285271 21 C 4.688851 8.673443 10.951628 6.182965 7.345570 22 C 6.063864 9.901829 11.775121 7.069822 8.288298 23 C 6.766550 10.173124 11.372086 6.854568 8.320456 24 C 6.302945 9.258509 10.052041 5.663241 7.401928 25 C 4.991224 7.934199 9.083668 4.517347 6.334219 26 C 5.213117 2.375185 3.627877 2.352692 2.869197 27 C 6.393407 3.626667 2.350683 2.642683 3.597292 28 C 7.550511 4.080766 1.347271 4.028262 4.538366 29 C 7.773022 3.622072 2.354207 4.941718 4.900275 30 C 6.840338 2.350268 3.611718 4.792543 4.386719 31 C 5.522543 1.361130 4.067380 3.679199 3.377664 32 H 8.289068 6.303733 5.975785 4.877177 3.123681 33 H 6.260356 2.778779 5.692593 4.654984 2.134447 34 H 4.174577 4.772288 5.737569 0.973697 3.425140 35 H 2.828376 2.316977 6.167177 3.359003 4.032306 36 H 2.444665 7.114212 10.620318 6.087635 6.869939 37 H 4.402657 8.687888 11.474467 6.701986 7.606800 38 H 6.756147 10.768018 12.833451 8.105394 9.165878 39 H 7.133331 9.700907 9.900190 5.826383 7.706471 40 H 4.942743 7.310443 8.054374 3.618488 5.762522 41 H 6.558924 4.515412 2.591172 2.247637 3.839821 42 H 8.804031 4.510578 2.596251 5.985310 5.857577 43 H 7.266335 2.562423 4.511372 5.761256 5.063598 44 H 3.722489 2.353856 6.366721 3.362131 2.057568 45 H 3.609778 3.924366 6.696205 2.603503 2.064833 46 H 4.261403 4.762819 5.515319 2.578219 5.222088 47 H 3.561133 4.510763 6.538520 3.915256 5.947497 48 H 4.658034 3.647162 4.819781 3.283803 5.187362 6 7 8 9 10 6 N 0.000000 7 N 2.277217 0.000000 8 N 4.857849 6.721875 0.000000 9 N 9.882347 12.121369 7.633186 0.000000 10 C 1.326683 1.359366 6.165102 10.955246 0.000000 11 C 2.215139 1.322576 5.802626 11.828448 2.083189 12 C 2.447895 3.601636 3.330015 10.004004 3.474387 13 C 3.206273 4.407676 2.986058 10.045166 4.215567 14 C 4.648921 5.826980 2.474940 10.052793 5.714975 15 C 5.694983 6.873499 3.149478 10.342400 6.713635 16 C 4.970404 6.487626 1.307008 8.894721 6.193068 17 C 6.461683 8.140985 2.311162 7.761699 7.731271 18 C 5.746732 7.661680 1.378928 6.862873 7.064056 19 C 8.943510 11.190693 6.481383 1.169113 10.070126 20 C 6.240285 8.345609 2.458078 5.399182 7.549225 21 C 7.289107 9.361943 3.740133 4.834650 8.564365 22 C 8.041968 10.195781 4.881404 3.513999 9.273880 23 C 7.884467 10.124958 5.089412 2.593140 9.080162 24 C 6.924565 9.193255 4.239564 3.515545 8.127740 25 C 6.041457 8.265199 2.856029 4.837154 7.315373 26 C 3.640543 4.127800 4.445888 11.407449 4.245988 27 C 3.949939 4.387945 5.225253 11.639161 4.356639 28 C 4.916135 4.779710 6.573606 12.971319 5.002724 29 C 5.549076 4.950733 7.234748 14.026905 5.515602 30 C 5.328283 4.708519 6.699073 13.844576 5.420141 31 C 4.431643 4.288919 5.366074 12.597817 4.810747 32 H 2.100249 2.148813 6.888190 10.977468 1.081411 33 H 3.241833 2.153617 6.144310 12.584969 3.145561 34 H 3.448160 5.367942 2.007101 8.226519 4.684986 35 H 5.082056 5.896540 3.324658 10.952508 6.024128 36 H 7.350167 9.004813 3.354614 7.716503 8.601500 37 H 7.703924 9.647197 4.088978 5.638185 8.965123 38 H 8.933967 11.045483 5.844117 3.494273 10.139847 39 H 7.085402 9.358947 4.875571 3.497539 8.216005 40 H 5.455396 7.659552 2.496023 5.652001 6.716316 41 H 3.855961 4.722212 4.986463 10.868757 4.373930 42 H 6.457811 5.622711 8.309466 15.042256 6.273658 43 H 6.109256 5.228538 7.451003 14.732755 6.118263 44 H 3.297304 3.923609 3.825042 10.738046 4.121027 45 H 2.626826 4.224410 2.733326 9.028738 3.832098 46 H 5.624932 7.048903 2.957597 9.607500 6.690266 47 H 6.661283 7.842423 3.453795 10.519435 7.715418 48 H 5.894440 6.771898 4.157209 11.301027 6.751278 11 12 13 14 15 11 C 0.000000 12 C 2.516078 0.000000 13 C 3.427673 1.551529 0.000000 14 C 4.708932 2.536304 1.563925 0.000000 15 C 5.857875 3.902207 2.550666 1.528005 0.000000 16 C 5.395951 2.910463 2.515186 1.500191 2.483938 17 C 7.100038 4.665492 4.790757 3.907881 4.701010 18 C 6.752639 4.300380 4.267590 3.664618 4.344653 19 C 10.824997 8.917426 8.953317 8.914950 9.236291 20 C 7.605018 5.292574 5.290920 4.925055 5.461425 21 C 8.635783 6.386853 6.565665 6.147783 6.742568 22 C 9.596987 7.465560 7.633708 7.344668 7.855135 23 C 9.653971 7.627543 7.654889 7.542304 7.913879 24 C 8.745466 6.740157 6.596596 6.588384 6.859652 25 C 7.683673 5.525952 5.330813 5.224809 5.556241 26 C 3.247057 2.522050 1.519411 2.531591 3.014077 27 C 3.886705 3.606394 2.533270 3.605675 3.646123 28 C 4.449219 4.742274 3.805470 4.754504 4.660205 29 C 4.507409 5.089687 4.347482 5.118985 5.139432 30 C 3.956023 4.385336 3.843031 4.429245 4.713648 31 C 3.283756 3.094199 2.554095 3.136620 3.689555 32 H 3.127087 4.463378 5.113591 6.634842 7.550037 33 H 1.081888 2.836529 3.689534 4.728018 5.889195 34 H 4.670085 2.636477 1.925439 2.497273 3.042669 35 H 4.664538 2.759408 2.164346 1.094608 2.151790 36 H 7.969751 5.606186 5.842888 4.944195 5.711382 37 H 8.835435 6.575956 6.873998 6.320179 7.015749 38 H 10.448293 8.351997 8.608875 8.279805 8.828863 39 H 9.028621 7.176872 6.924780 7.061654 7.208059 40 H 7.097575 4.991435 4.580155 4.591763 4.798198 41 H 4.371873 3.858225 2.731327 3.842591 3.762275 42 H 5.323809 6.137408 5.430947 6.169523 6.106673 43 H 4.455614 5.054906 4.690604 5.111570 5.450147 44 H 2.658802 1.092074 2.190525 2.685757 4.147285 45 H 3.295293 1.092633 2.170783 2.845472 4.222135 46 H 6.169623 4.191932 2.779110 2.164795 1.092476 47 H 6.761278 4.700668 3.506779 2.170411 1.092328 48 H 5.798668 4.238774 2.807635 2.169690 1.093042 16 17 18 19 20 16 C 0.000000 17 C 2.430029 0.000000 18 C 2.226860 1.375343 0.000000 19 C 7.734830 6.606491 5.693761 0.000000 20 C 3.590467 2.532592 1.463739 4.230070 0.000000 21 C 4.723042 3.010629 2.498988 3.714503 1.404142 22 C 5.977648 4.391799 3.769386 2.450860 2.425895 23 C 6.326828 5.207523 4.269737 1.424028 2.806043 24 C 5.537468 4.951586 3.761036 2.451202 2.425988 25 C 4.153664 3.775876 2.485101 3.716073 1.403459 26 C 3.852297 6.212154 5.755281 10.341615 6.780654 27 C 4.873059 7.235892 6.585941 10.636156 7.430208 28 C 6.123642 8.520069 7.935887 11.986166 8.811386 29 C 6.565200 8.951233 8.559370 13.002427 9.581327 30 C 5.851830 8.152976 7.944929 12.771746 9.094679 31 C 4.507978 6.788223 6.584164 11.506411 7.753094 32 H 7.058538 8.510885 7.743720 10.174750 8.063461 33 H 5.517939 7.245213 7.082379 11.544718 8.084458 34 H 2.497071 4.258854 3.251426 7.161881 3.859879 35 H 2.115433 4.248507 4.326825 9.800822 5.695650 36 H 3.488975 1.080451 2.218690 6.601567 2.937754 37 H 4.833299 2.705000 2.725847 4.580373 2.163374 38 H 6.867681 5.049108 4.643765 2.672802 3.409459 39 H 6.178532 5.896195 4.631565 2.673861 3.409504 40 H 3.770510 4.055490 2.686566 4.591191 2.151905 41 H 4.904412 7.165710 6.335712 9.909171 6.998061 42 H 7.629422 10.017373 9.637606 14.031878 10.655849 43 H 6.492391 8.694344 8.631205 13.642300 9.852345 44 H 3.087101 4.704195 4.657361 9.627877 5.810436 45 H 2.636245 3.935092 3.485715 7.939734 4.364685 46 H 2.767058 4.827372 4.182568 8.538800 5.061972 47 H 2.709015 4.544618 4.408895 9.405871 5.572412 48 H 3.437324 5.731344 5.399074 10.211447 6.507667 21 22 23 24 25 21 C 0.000000 22 C 1.383463 0.000000 23 C 2.413097 1.404410 0.000000 24 C 2.788297 2.427170 1.403065 0.000000 25 C 2.414484 2.788926 2.413527 1.384925 0.000000 26 C 8.075234 9.125150 9.078460 7.951646 6.727777 27 C 8.784984 9.708416 9.466883 8.226369 7.122086 28 C 10.165986 11.094556 10.836545 9.578776 8.494831 29 C 10.894373 11.920586 11.791712 10.593405 9.431209 30 C 10.339163 11.459615 11.491020 10.389561 9.144621 31 C 8.975729 10.115366 10.200895 9.147662 7.874373 32 H 9.042287 9.617457 9.303540 8.351853 7.690941 33 H 9.094169 10.150364 10.315629 9.440331 8.298348 34 H 5.220117 6.103621 5.919327 4.762349 3.570198 35 H 6.809142 8.078014 8.404802 7.536768 6.159585 36 H 2.898273 4.226643 5.274795 5.301904 4.310770 37 H 1.085540 2.131614 3.391347 3.873734 3.403526 38 H 2.146485 1.084719 2.158890 3.409312 3.873625 39 H 3.873113 3.409600 2.157713 1.084828 2.147663 40 H 3.396513 3.873451 3.397274 2.142668 1.084550 41 H 8.374174 9.184839 8.809900 7.513596 6.508247 42 H 11.974211 12.992124 12.838408 11.621447 10.478720 43 H 11.045509 12.216803 12.334123 11.282999 10.007742 44 H 6.799863 7.975059 8.297978 7.512495 6.253358 45 H 5.388218 6.442670 6.650659 5.853771 4.671936 46 H 6.405287 7.388781 7.279363 6.133405 4.911685 47 H 6.747442 7.898850 8.070953 7.123438 5.823932 48 H 7.807761 8.906113 8.912001 7.802640 6.526807 26 27 28 29 30 26 C 0.000000 27 C 1.395662 0.000000 28 C 2.408109 1.386695 0.000000 29 C 2.828203 2.432005 1.386684 0.000000 30 C 2.446203 2.789607 2.382796 1.390855 0.000000 31 C 1.395084 2.379517 2.720138 2.393751 1.385039 32 H 5.134531 5.031430 5.596631 6.213366 6.289427 33 H 3.334508 4.165246 4.565346 4.304825 3.490572 34 H 3.189923 3.604857 4.990943 5.874550 5.631826 35 H 2.729029 3.991234 4.939914 5.001872 4.065124 36 H 7.256435 8.306427 9.583380 9.977852 9.129962 37 H 8.385068 9.231101 10.593503 11.206326 10.528978 38 H 10.113344 10.742509 12.129174 12.923127 12.414507 39 H 8.170371 8.263004 9.568678 10.678675 10.614859 40 H 5.886517 6.162601 7.519053 8.511190 8.320104 41 H 2.148887 1.082540 2.148084 3.406779 3.872020 42 H 3.911718 3.407471 2.148418 1.083738 2.164265 43 H 3.412935 3.873034 3.380688 2.164412 1.083997 44 H 2.882482 4.163740 5.136176 5.200532 4.240265 45 H 3.452426 4.429061 5.663145 6.124383 5.460151 46 H 3.367567 3.680200 4.790798 5.531024 5.330940 47 H 4.012793 4.696651 5.623363 5.983290 5.466162 48 H 2.673499 3.132149 3.900381 4.279688 3.954312 31 32 33 34 35 31 C 0.000000 32 H 5.775557 0.000000 33 H 2.918498 4.161348 0.000000 34 H 4.429143 5.322726 5.224691 0.000000 35 H 2.807562 7.023676 4.434990 3.507880 0.000000 36 H 7.769216 9.362559 8.085411 5.299428 5.189069 37 H 9.148493 9.518540 9.189999 5.771254 6.829694 38 H 11.056389 10.470114 10.978982 7.141300 8.951919 39 H 9.444659 8.328000 9.793656 5.016059 8.071494 40 H 7.104922 7.101479 7.730050 2.721070 5.608267 41 H 3.368811 4.893733 4.855944 3.167496 4.476385 42 H 3.388089 6.887817 5.069755 6.928298 6.006547 43 H 2.136604 7.009272 3.763633 6.552757 4.547802 44 H 2.961222 5.170634 2.562233 3.552893 2.465055 45 H 4.145722 4.701941 3.729905 2.412996 3.244250 46 H 4.338549 7.414346 6.378909 2.597469 3.061091 47 H 4.487433 8.574359 6.704211 3.875802 2.513100 48 H 3.169836 7.588501 5.746173 3.688541 2.477321 36 37 38 39 40 36 H 0.000000 37 H 2.232559 0.000000 38 H 4.673232 2.456271 0.000000 39 H 6.324843 4.958527 4.304465 0.000000 40 H 4.796086 4.300286 4.958160 2.473204 0.000000 41 H 8.242012 8.931730 10.242335 7.444896 5.496963 42 H 11.039178 12.288903 13.999088 11.668855 9.540646 43 H 9.616973 11.149777 13.137786 11.563052 9.230341 44 H 5.563077 6.821488 8.795611 8.042674 5.808673 45 H 4.831114 5.588387 7.306056 6.368903 4.284457 46 H 5.851454 6.835503 8.407570 6.369187 4.053398 47 H 5.452787 6.920811 8.816722 7.553299 5.193270 48 H 6.739219 8.086533 9.892285 8.071225 5.697124 41 42 43 44 45 41 H 0.000000 42 H 4.290830 0.000000 43 H 4.955525 2.523338 0.000000 44 H 4.625942 6.209262 4.701089 0.000000 45 H 4.470305 7.181661 6.132508 1.771730 0.000000 46 H 3.476567 6.492515 6.183358 4.678114 4.362450 47 H 4.835504 6.900022 6.074531 4.792765 4.918679 48 H 3.440949 5.180106 4.690098 4.427700 4.787108 46 47 48 46 H 0.000000 47 H 1.773307 0.000000 48 H 1.771677 1.770600 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): 0.2419949 0.0696856 0.0645652 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 3124.6378487699 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-12668.chk" B after Tr= 0.000000 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2406. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 1104 591. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2406. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 1275 225. Error on total polarization charges = 0.00862 SCF Done: E(RM06L) = -1795.28593495 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000645 -0.000000478 0.000001449 2 9 -0.000001371 0.000000113 0.000001301 3 9 -0.000002614 0.000000905 -0.000000833 4 8 -0.000000411 0.000000205 -0.000000429 5 7 -0.000000540 0.000000104 0.000000010 6 7 -0.000000267 0.000000182 -0.000000584 7 7 -0.000001038 0.000000270 -0.000000268 8 7 0.000000643 -0.000000204 0.000000201 9 7 0.000003551 -0.000000592 -0.000001988 10 6 -0.000000672 0.000000437 -0.000000810 11 6 -0.000000876 0.000000314 0.000000169 12 6 -0.000000293 0.000000002 0.000000355 13 6 -0.000000636 0.000000108 0.000000220 14 6 -0.000000464 -0.000000010 0.000000695 15 6 -0.000000773 0.000000103 0.000000555 16 6 0.000000203 -0.000000205 0.000000678 17 6 0.000001295 -0.000000557 0.000000986 18 6 0.000001173 -0.000000430 0.000000400 19 6 0.000002725 -0.000000281 -0.000002018 20 6 0.000001728 -0.000000458 -0.000000133 21 6 0.000002381 -0.000000686 0.000000035 22 6 0.000003019 -0.000000763 -0.000000593 23 6 0.000002734 -0.000000568 -0.000001039 24 6 0.000001956 -0.000000331 -0.000001035 25 6 0.000001608 -0.000000307 -0.000000744 26 6 -0.000001355 0.000000336 0.000000255 27 6 -0.000001621 0.000000517 -0.000000363 28 6 -0.000002319 0.000000730 -0.000000336 29 6 -0.000002653 0.000000685 0.000000259 30 6 -0.000002287 0.000000477 0.000000769 31 6 -0.000001682 0.000000350 0.000000709 32 1 -0.000000634 0.000000413 -0.000001235 33 1 -0.000001147 0.000000173 0.000000676 34 1 -0.000000016 0.000000081 -0.000000391 35 1 -0.000000644 -0.000000056 0.000001171 36 1 0.000001769 -0.000000744 0.000001221 37 1 0.000002486 -0.000000780 0.000000438 38 1 0.000003287 -0.000000815 -0.000000479 39 1 0.000001801 -0.000000132 -0.000001766 40 1 0.000001039 -0.000000105 -0.000000908 41 1 -0.000001405 0.000000539 -0.000000742 42 1 -0.000003137 0.000000825 0.000000243 43 1 -0.000002531 0.000000450 0.000001220 44 1 -0.000000363 -0.000000078 0.000000876 45 1 0.000000226 -0.000000129 0.000000273 46 1 -0.000000604 0.000000149 0.000000074 47 1 -0.000000641 -0.000000002 0.000000893 48 1 -0.000001277 0.000000244 0.000000565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003551 RMS 0.000001132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000467 RMS 0.000000040 Search for a local minimum. Step number 48 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 20 19 21 22 23 24 25 26 27 28 29 30 31 32 33 48 Trust test= 0.00D+00 RLast= 1.09D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 0 0 ITU= 0 0 1 1 1 -1 0 -1 -1 1 1 1 -1 1 1 -1 1 1 1 1 ITU= 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00183 0.00252 0.00315 0.00362 0.00631 Eigenvalues --- 0.00789 0.01014 0.01139 0.01363 0.01633 Eigenvalues --- 0.01646 0.01823 0.01923 0.02014 0.02047 Eigenvalues --- 0.02051 0.02122 0.02131 0.02156 0.02175 Eigenvalues --- 0.02186 0.02195 0.02210 0.02215 0.02230 Eigenvalues --- 0.02235 0.02248 0.02259 0.02266 0.02367 Eigenvalues --- 0.02492 0.02507 0.03558 0.04062 0.04360 Eigenvalues --- 0.04668 0.05000 0.05175 0.05449 0.05563 Eigenvalues --- 0.05633 0.06002 0.06109 0.06804 0.07320 Eigenvalues --- 0.07722 0.07909 0.08755 0.09761 0.12513 Eigenvalues --- 0.15321 0.15651 0.15771 0.15940 0.15991 Eigenvalues --- 0.16000 0.16003 0.16007 0.16008 0.16015 Eigenvalues --- 0.16028 0.16053 0.16126 0.16478 0.16759 Eigenvalues --- 0.18992 0.19786 0.20118 0.22031 0.22404 Eigenvalues --- 0.22880 0.23145 0.23528 0.23759 0.24053 Eigenvalues --- 0.24129 0.24605 0.24747 0.24987 0.25023 Eigenvalues --- 0.25075 0.25409 0.25530 0.26011 0.26338 Eigenvalues --- 0.29488 0.29665 0.30395 0.30617 0.32402 Eigenvalues --- 0.33210 0.33810 0.34388 0.34496 0.34553 Eigenvalues --- 0.34638 0.34779 0.35192 0.35299 0.35395 Eigenvalues --- 0.35445 0.35472 0.35507 0.35543 0.35650 Eigenvalues --- 0.35875 0.35971 0.36334 0.36759 0.37922 Eigenvalues --- 0.38847 0.39789 0.41536 0.42254 0.42286 Eigenvalues --- 0.43458 0.44147 0.45190 0.45587 0.46212 Eigenvalues --- 0.46620 0.46720 0.46935 0.47208 0.47716 Eigenvalues --- 0.48060 0.49159 0.49272 0.51436 0.52034 Eigenvalues --- 0.52961 0.53732 0.54148 0.55325 0.58901 Eigenvalues --- 0.64357 0.66307 1.22360 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-8.94870042D-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= 1.83311049D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000374 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 3.29386 -0.00000 0.00000 -0.00000 -0.00000 3.29386 R2 3.23651 -0.00000 0.00000 -0.00000 -0.00000 3.23651 R3 2.57216 0.00000 0.00000 0.00000 0.00000 2.57216 R4 2.54597 -0.00000 0.00000 0.00000 0.00000 2.54597 R5 2.66381 0.00000 0.00000 0.00000 0.00000 2.66381 R6 1.84002 0.00000 0.00000 0.00000 0.00000 1.84002 R7 2.56749 0.00000 0.00000 0.00000 0.00000 2.56749 R8 2.55077 0.00000 0.00000 0.00000 0.00000 2.55077 R9 2.73147 0.00000 0.00000 0.00000 0.00000 2.73147 R10 2.50707 0.00000 0.00000 0.00000 0.00000 2.50707 R11 2.56883 -0.00000 0.00000 -0.00000 -0.00000 2.56883 R12 2.49931 -0.00000 0.00000 -0.00000 -0.00000 2.49931 R13 2.46989 0.00000 0.00000 0.00000 0.00000 2.46989 R14 2.60580 0.00000 0.00000 0.00000 0.00000 2.60580 R15 2.20930 0.00000 0.00000 0.00000 0.00000 2.20930 R16 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 R17 2.04447 -0.00000 0.00000 -0.00000 -0.00000 2.04447 R18 2.93196 0.00000 0.00000 0.00000 0.00000 2.93196 R19 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 R20 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 R21 2.95539 -0.00000 0.00000 0.00000 0.00000 2.95539 R22 2.87127 0.00000 0.00000 0.00000 0.00000 2.87127 R23 2.88751 -0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83495 0.00000 0.00000 -0.00000 -0.00000 2.83495 R25 2.06851 0.00000 0.00000 0.00000 0.00000 2.06851 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06420 -0.00000 0.00000 -0.00000 -0.00000 2.06420 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59902 -0.00000 0.00000 -0.00000 -0.00000 2.59902 R30 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R31 2.76607 0.00000 0.00000 0.00000 0.00000 2.76607 R32 2.69102 -0.00000 0.00000 -0.00000 -0.00000 2.69102 R33 2.65344 -0.00000 0.00000 -0.00000 -0.00000 2.65344 R34 2.65215 -0.00000 0.00000 0.00000 0.00000 2.65215 R35 2.61437 -0.00000 0.00000 -0.00000 -0.00000 2.61437 R36 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R37 2.65395 -0.00000 0.00000 -0.00000 -0.00000 2.65395 R38 2.04982 -0.00000 0.00000 -0.00000 -0.00000 2.04982 R39 2.65141 -0.00000 0.00000 -0.00000 -0.00000 2.65141 R40 2.61713 -0.00000 0.00000 -0.00000 -0.00000 2.61713 R41 2.05003 -0.00000 0.00000 -0.00000 -0.00000 2.05003 R42 2.04950 0.00000 0.00000 0.00000 0.00000 2.04950 R43 2.63742 0.00000 0.00000 0.00000 0.00000 2.63742 R44 2.63633 0.00000 0.00000 0.00000 0.00000 2.63633 R45 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R46 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 R47 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R48 2.62833 -0.00000 0.00000 -0.00000 -0.00000 2.62833 R49 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R50 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R51 2.04846 -0.00000 0.00000 -0.00000 -0.00000 2.04846 A1 1.55967 0.00000 0.00000 0.00000 0.00000 1.55967 A2 1.85594 -0.00000 0.00000 -0.00000 -0.00000 1.85594 A3 1.91534 -0.00000 0.00000 -0.00000 -0.00000 1.91534 A4 2.12199 0.00000 0.00000 0.00000 0.00000 2.12199 A5 2.23956 0.00000 0.00000 0.00000 0.00000 2.23956 A6 1.77448 -0.00000 0.00000 -0.00000 -0.00000 1.77448 A7 1.77881 0.00000 0.00000 0.00000 0.00000 1.77881 A8 1.95444 0.00000 0.00000 0.00000 0.00000 1.95444 A9 2.02353 0.00000 0.00000 0.00000 0.00000 2.02353 A10 2.11334 -0.00000 0.00000 -0.00000 -0.00000 2.11334 A11 2.14627 -0.00000 0.00000 0.00000 0.00000 2.14627 A12 1.93253 0.00000 0.00000 0.00000 0.00000 1.93253 A13 2.13564 -0.00000 0.00000 -0.00000 -0.00000 2.13564 A14 2.21488 0.00000 0.00000 0.00000 0.00000 2.21488 A15 1.96974 0.00000 0.00000 0.00000 0.00000 1.96974 A16 1.87701 -0.00000 0.00000 -0.00000 -0.00000 1.87701 A17 1.88640 0.00000 0.00000 0.00000 0.00000 1.88640 A18 1.93230 0.00000 0.00000 0.00000 0.00000 1.93230 A19 1.90471 -0.00000 0.00000 -0.00000 -0.00000 1.90471 A20 1.89161 0.00000 0.00000 -0.00000 -0.00000 1.89161 A21 1.91729 0.00000 0.00000 0.00000 0.00000 1.91729 A22 1.92624 0.00000 0.00000 0.00000 0.00000 1.92624 A23 1.86435 -0.00000 0.00000 0.00000 0.00000 1.86435 A24 1.90236 -0.00000 0.00000 -0.00000 -0.00000 1.90236 A25 1.92717 0.00000 0.00000 0.00000 0.00000 1.92717 A26 1.92637 0.00000 0.00000 -0.00000 -0.00000 1.92637 A27 1.94011 0.00000 0.00000 0.00000 0.00000 1.94011 A28 1.92550 -0.00000 0.00000 -0.00000 -0.00000 1.92550 A29 1.87954 -0.00000 0.00000 -0.00000 -0.00000 1.87954 A30 1.92371 0.00000 0.00000 0.00000 0.00000 1.92371 A31 1.90499 0.00000 0.00000 0.00000 0.00000 1.90499 A32 1.88862 -0.00000 0.00000 0.00000 0.00000 1.88862 A33 1.92502 0.00000 0.00000 0.00000 0.00000 1.92502 A34 1.93296 -0.00000 0.00000 -0.00000 -0.00000 1.93296 A35 1.93121 -0.00000 0.00000 -0.00000 -0.00000 1.93121 A36 1.89396 -0.00000 0.00000 -0.00000 -0.00000 1.89396 A37 1.89050 0.00000 0.00000 -0.00000 -0.00000 1.89050 A38 1.88901 0.00000 0.00000 0.00000 0.00000 1.88901 A39 1.98713 -0.00000 0.00000 -0.00000 -0.00000 1.98713 A40 2.13994 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D121 3.11406 0.00000 0.00000 0.00000 0.00000 3.11406 D122 -0.00104 -0.00000 0.00000 0.00000 0.00000 -0.00104 D123 -0.02194 0.00000 0.00000 0.00000 0.00000 -0.02194 D124 -3.13704 -0.00000 0.00000 -0.00000 -0.00000 -3.13704 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=-6.379857D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890240 8.112706 6.732097 2 9 0 -1.804529 10.942044 2.998715 3 9 0 2.390401 9.355621 -0.058857 4 8 0 1.185074 8.323517 4.462962 5 7 0 1.088224 11.287337 4.955008 6 7 0 2.376787 11.056254 5.318544 7 7 0 2.210884 12.976338 4.105504 8 7 0 -0.462408 7.304605 6.528021 9 7 0 3.546622 3.960613 12.096765 10 6 0 2.997475 12.100478 4.785224 11 6 0 1.015772 12.423746 4.230223 12 6 0 0.042952 10.324498 5.218876 13 6 0 0.055990 9.133193 4.224963 14 6 0 -1.257026 8.303434 4.407585 15 6 0 -1.268484 7.080387 3.491712 16 6 0 -1.411600 7.880968 5.838739 17 6 0 -2.156553 7.385183 8.098005 18 6 0 -0.861051 7.018908 7.816781 19 6 0 2.795865 4.482856 11.368445 20 6 0 0.074317 6.371316 8.737783 21 6 0 -0.235922 6.212516 10.097985 22 6 0 0.649513 5.594284 10.962718 23 6 0 1.880380 5.118547 10.482083 24 6 0 2.203298 5.274768 9.125651 25 6 0 1.308102 5.893851 8.269276 26 6 0 0.169223 9.636429 2.795788 27 6 0 1.243667 9.255300 1.990691 28 6 0 1.343007 9.741237 0.695732 29 6 0 0.407471 10.607259 0.150139 30 6 0 -0.664841 11.000041 0.944084 31 6 0 -0.761373 10.512779 2.236984 32 1 0 4.063974 12.235769 4.902380 33 1 0 0.080934 12.802380 3.838819 34 1 0 1.030317 7.881850 5.316816 35 1 0 -2.099527 8.952961 4.149762 36 1 0 -2.713766 7.254745 9.014453 37 1 0 -1.177016 6.586032 10.489426 38 1 0 0.400627 5.479001 12.012184 39 1 0 3.153654 4.907699 8.752909 40 1 0 1.555886 6.009165 7.219726 41 1 0 1.997107 8.584511 2.383453 42 1 0 0.520856 10.966078 -0.866168 43 1 0 -1.422435 11.682089 0.575422 44 1 0 -0.911159 10.853972 5.174669 45 1 0 0.179760 9.945148 6.234367 46 1 0 -0.405378 6.443569 3.699110 47 1 0 -2.177073 6.492939 3.641880 48 1 0 -1.227116 7.384089 2.442524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.808541 0.000000 3 F 8.691782 5.427976 0.000000 4 O 4.669219 4.235378 4.792171 0.000000 5 N 5.391150 3.509178 5.528656 3.005947 0.000000 6 N 6.197111 4.783101 5.639928 3.101621 1.358659 7 N 7.521661 4.635394 5.521206 4.777950 2.198806 8 N 2.566913 5.242924 7.465397 2.831404 4.554227 9 N 9.351617 12.655027 13.349237 9.104219 10.522800 10 C 7.372776 5.252887 5.600706 4.201676 2.082130 11 C 6.332563 3.415575 5.449698 4.110317 1.349810 12 C 3.973094 2.953585 5.856937 2.424825 1.445433 13 C 4.000923 2.870045 4.883653 1.409627 2.497761 14 C 2.847301 3.040877 5.861735 2.442811 3.834520 15 C 3.767741 3.929731 5.583070 2.916958 5.039220 16 C 1.743034 4.194081 7.170179 2.971755 4.316648 17 C 1.712686 6.227194 9.544204 5.025981 5.969407 18 C 2.547654 6.284498 8.835036 4.139655 5.496263 19 C 8.185556 11.529836 12.429460 8.064181 9.505218 20 C 3.980429 7.573540 9.573464 4.828972 6.285273 21 C 4.688851 8.673442 10.951627 6.182964 7.345569 22 C 6.063865 9.901828 11.775121 7.069821 8.288299 23 C 6.766550 10.173125 11.372086 6.854568 8.320460 24 C 6.302945 9.258511 10.052042 5.663242 7.401935 25 C 4.991224 7.934201 9.083669 4.517349 6.334226 26 C 5.213116 2.375185 3.627877 2.352692 2.869197 27 C 6.393406 3.626667 2.350683 2.642683 3.597292 28 C 7.550510 4.080766 1.347271 4.028262 4.538367 29 C 7.773021 3.622072 2.354207 4.941718 4.900275 30 C 6.840337 2.350269 3.611718 4.792543 4.386717 31 C 5.522542 1.361130 4.067380 3.679199 3.377663 32 H 8.289065 6.303729 5.975783 4.877178 3.123681 33 H 6.260349 2.778777 5.692597 4.654985 2.134447 34 H 4.174576 4.772288 5.737569 0.973697 3.425142 35 H 2.828376 2.316977 6.167177 3.359003 4.032305 36 H 2.444665 7.114210 10.620318 6.087634 6.869935 37 H 4.402657 8.687886 11.474466 6.701984 7.606797 38 H 6.756147 10.768016 12.833450 8.105392 9.165877 39 H 7.133330 9.700909 9.900192 5.826385 7.706480 40 H 4.942742 7.310446 8.054376 3.618491 5.762531 41 H 6.558923 4.515412 2.591172 2.247637 3.839822 42 H 8.804030 4.510578 2.596251 5.985310 5.857577 43 H 7.266333 2.562423 4.511372 5.761256 5.063596 44 H 3.722483 2.353857 6.366722 3.362131 2.057568 45 H 3.609775 3.924366 6.696205 2.603502 2.064834 46 H 4.261405 4.762820 5.515319 2.578219 5.222089 47 H 3.561137 4.510763 6.538520 3.915256 5.947497 48 H 4.658036 3.647162 4.819780 3.283802 5.187361 6 7 8 9 10 6 N 0.000000 7 N 2.277217 0.000000 8 N 4.857852 6.721877 0.000000 9 N 9.882354 12.121376 7.633186 0.000000 10 C 1.326683 1.359366 6.165105 10.955255 0.000000 11 C 2.215139 1.322576 5.802627 11.828453 2.083189 12 C 2.447895 3.601636 3.330016 10.004005 3.474387 13 C 3.206273 4.407676 2.986058 10.045167 4.215567 14 C 4.648921 5.826980 2.474940 10.052792 5.714975 15 C 5.694983 6.873498 3.149477 10.342397 6.713635 16 C 4.970404 6.487626 1.307008 8.894720 6.193068 17 C 6.461683 8.140983 2.311162 7.761699 7.731270 18 C 5.746734 7.661680 1.378928 6.862872 7.064058 19 C 8.943516 11.190699 6.481382 1.169113 10.070134 20 C 6.240289 8.345612 2.458078 5.399181 7.549230 21 C 7.289108 9.361943 3.740133 4.834649 8.564367 22 C 8.041970 10.195783 4.881404 3.513998 9.273883 23 C 7.884473 10.124964 5.089412 2.593140 9.080169 24 C 6.924575 9.193265 4.239564 3.515544 8.127751 25 C 6.041466 8.265207 2.856029 4.837154 7.315382 26 C 3.640541 4.127799 4.445888 11.407449 4.245986 27 C 3.949937 4.387946 5.225253 11.639161 4.356638 28 C 4.916133 4.779710 6.573606 12.971319 5.002722 29 C 5.549073 4.950731 7.234748 14.026904 5.515599 30 C 5.328280 4.708516 6.699073 13.844576 5.420137 31 C 4.431640 4.288917 5.366075 12.597817 4.810744 32 H 2.100249 2.148813 6.888194 10.977479 1.081411 33 H 3.241833 2.153617 6.144311 12.584972 3.145561 34 H 3.448163 5.367944 2.007102 8.226519 4.684989 35 H 5.082055 5.896538 3.324659 10.952507 6.024127 36 H 7.350166 9.004809 3.354614 7.716503 8.601498 37 H 7.703922 9.647193 4.088978 5.638184 8.965121 38 H 8.933967 11.045483 5.844117 3.494272 10.139848 39 H 7.085415 9.358960 4.875570 3.497538 8.216020 40 H 5.455409 7.659564 2.496023 5.652000 6.716329 41 H 3.855960 4.722214 4.986464 10.868756 4.373930 42 H 6.457808 5.622710 8.309466 15.042256 6.273655 43 H 6.109253 5.228534 7.451003 14.732755 6.118258 44 H 3.297304 3.923609 3.825042 10.738046 4.121027 45 H 2.626827 4.224410 2.733327 9.028740 3.832098 46 H 5.624933 7.048904 2.957596 9.607496 6.690266 47 H 6.661283 7.842422 3.453793 10.519432 7.715418 48 H 5.894439 6.771898 4.157209 11.301024 6.751277 11 12 13 14 15 11 C 0.000000 12 C 2.516078 0.000000 13 C 3.427674 1.551529 0.000000 14 C 4.708932 2.536304 1.563925 0.000000 15 C 5.857875 3.902207 2.550666 1.528005 0.000000 16 C 5.395950 2.910462 2.515186 1.500191 2.483938 17 C 7.100035 4.665489 4.790756 3.907881 4.701011 18 C 6.752639 4.300380 4.267590 3.664618 4.344653 19 C 10.825002 8.917428 8.953317 8.914949 9.236288 20 C 7.605020 5.292574 5.290921 4.925055 5.461424 21 C 8.635782 6.386852 6.565665 6.147783 6.742568 22 C 9.596988 7.465559 7.633707 7.344668 7.855135 23 C 9.653975 7.627544 7.654889 7.542304 7.913877 24 C 8.745473 6.740160 6.596598 6.588384 6.859649 25 C 7.683679 5.525956 5.330815 5.224809 5.556238 26 C 3.247058 2.522050 1.519411 2.531591 3.014077 27 C 3.886707 3.606394 2.533270 3.605675 3.646123 28 C 4.449221 4.742274 3.805470 4.754504 4.660205 29 C 4.507409 5.089687 4.347482 5.118985 5.139431 30 C 3.956022 4.385336 3.843031 4.429245 4.713648 31 C 3.283754 3.094199 2.554095 3.136620 3.689555 32 H 3.127086 4.463378 5.113591 6.634842 7.550037 33 H 1.081888 2.836529 3.689534 4.728017 5.889195 34 H 4.670087 2.636477 1.925439 2.497273 3.042668 35 H 4.664537 2.759408 2.164346 1.094608 2.151790 36 H 7.969747 5.606182 5.842886 4.944195 5.711384 37 H 8.835430 6.575952 6.873996 6.320178 7.015750 38 H 10.448291 8.351995 8.608874 8.279804 8.828862 39 H 9.028631 7.176878 6.924782 7.061654 7.208056 40 H 7.097584 4.991441 4.580158 4.591763 4.798195 41 H 4.371876 3.858225 2.731327 3.842590 3.762275 42 H 5.323810 6.137408 5.430947 6.169523 6.106673 43 H 4.455612 5.054906 4.690604 5.111570 5.450147 44 H 2.658802 1.092074 2.190525 2.685756 4.147285 45 H 3.295293 1.092633 2.170783 2.845473 4.222135 46 H 6.169624 4.191933 2.779111 2.164796 1.092476 47 H 6.761278 4.700668 3.506779 2.170411 1.092328 48 H 5.798668 4.238774 2.807635 2.169690 1.093042 16 17 18 19 20 16 C 0.000000 17 C 2.430029 0.000000 18 C 2.226860 1.375343 0.000000 19 C 7.734829 6.606491 5.693760 0.000000 20 C 3.590467 2.532592 1.463739 4.230070 0.000000 21 C 4.723042 3.010629 2.498988 3.714502 1.404142 22 C 5.977648 4.391799 3.769386 2.450859 2.425895 23 C 6.326828 5.207523 4.269736 1.424027 2.806043 24 C 5.537468 4.951586 3.761036 2.451201 2.425988 25 C 4.153664 3.775876 2.485101 3.716072 1.403459 26 C 3.852297 6.212153 5.755281 10.341615 6.780654 27 C 4.873059 7.235891 6.585941 10.636156 7.430208 28 C 6.123641 8.520068 7.935887 11.986166 8.811386 29 C 6.565199 8.951233 8.559370 13.002427 9.581327 30 C 5.851830 8.152975 7.944929 12.771746 9.094679 31 C 4.507977 6.788222 6.584164 11.506411 7.753095 32 H 7.058539 8.510885 7.743723 10.174760 8.063466 33 H 5.517937 7.245208 7.082378 11.544721 8.084459 34 H 2.497071 4.258853 3.251426 7.161881 3.859879 35 H 2.115433 4.248507 4.326826 9.800821 5.695650 36 H 3.488975 1.080451 2.218690 6.601566 2.937754 37 H 4.833299 2.705000 2.725847 4.580372 2.163374 38 H 6.867681 5.049108 4.643764 2.672802 3.409459 39 H 6.178532 5.896195 4.631565 2.673861 3.409504 40 H 3.770510 4.055490 2.686566 4.591191 2.151905 41 H 4.904412 7.165709 6.335712 9.909171 6.998061 42 H 7.629421 10.017372 9.637605 14.031878 10.655849 43 H 6.492391 8.694343 8.631205 13.642300 9.852345 44 H 3.087099 4.704190 4.657359 9.627877 5.810435 45 H 2.636245 3.935089 3.485715 7.939735 4.364686 46 H 2.767058 4.827373 4.182567 8.538796 5.061971 47 H 2.709015 4.544620 4.408895 9.405868 5.572412 48 H 3.437324 5.731346 5.399074 10.211444 6.507666 21 22 23 24 25 21 C 0.000000 22 C 1.383463 0.000000 23 C 2.413097 1.404410 0.000000 24 C 2.788297 2.427169 1.403064 0.000000 25 C 2.414484 2.788925 2.413527 1.384924 0.000000 26 C 8.075234 9.125150 9.078461 7.951648 6.727779 27 C 8.784983 9.708415 9.466883 8.226371 7.122087 28 C 10.165985 11.094555 10.836545 9.578777 8.494832 29 C 10.894372 11.920585 11.791712 10.593406 9.431211 30 C 10.339162 11.459614 11.491021 10.389562 9.144623 31 C 8.975728 10.115366 10.200895 9.147664 7.874375 32 H 9.042289 9.617461 9.303549 8.351866 7.690952 33 H 9.094166 10.150363 10.315631 9.440336 8.298353 34 H 5.220116 6.103620 5.919327 4.762350 3.570200 35 H 6.809142 8.078014 8.404802 7.536768 6.159585 36 H 2.898274 4.226643 5.274794 5.301904 4.310770 37 H 1.085540 2.131614 3.391347 3.873734 3.403526 38 H 2.146485 1.084719 2.158890 3.409312 3.873625 39 H 3.873112 3.409600 2.157713 1.084828 2.147663 40 H 3.396513 3.873451 3.397273 2.142668 1.084550 41 H 8.374173 9.184838 8.809900 7.513597 6.508248 42 H 11.974211 12.992123 12.838409 11.621448 10.478721 43 H 11.045508 12.216802 12.334124 11.283001 10.007743 44 H 6.799860 7.975057 8.297978 7.512497 6.253361 45 H 5.388216 6.442669 6.650660 5.853774 4.671940 46 H 6.405287 7.388780 7.279361 6.133402 4.911682 47 H 6.747443 7.898850 8.070951 7.123435 5.823929 48 H 7.807761 8.906112 8.911999 7.802638 6.526805 26 27 28 29 30 26 C 0.000000 27 C 1.395662 0.000000 28 C 2.408109 1.386695 0.000000 29 C 2.828203 2.432005 1.386684 0.000000 30 C 2.446203 2.789607 2.382796 1.390855 0.000000 31 C 1.395084 2.379517 2.720138 2.393751 1.385039 32 H 5.134529 5.031428 5.596628 6.213361 6.289422 33 H 3.334509 4.165249 4.565350 4.304828 3.490573 34 H 3.189923 3.604857 4.990943 5.874550 5.631826 35 H 2.729029 3.991233 4.939914 5.001872 4.065124 36 H 7.256433 8.306426 9.583379 9.977851 9.129961 37 H 8.385066 9.231099 10.593501 11.206324 10.528977 38 H 10.113343 10.742508 12.129173 12.923126 12.414506 39 H 8.170374 8.263007 9.568680 10.678677 10.614861 40 H 5.886520 6.162604 7.519055 8.511192 8.320106 41 H 2.148887 1.082540 2.148084 3.406779 3.872020 42 H 3.911718 3.407471 2.148418 1.083738 2.164265 43 H 3.412935 3.873034 3.380688 2.164412 1.083997 44 H 2.882483 4.163742 5.136178 5.200533 4.240267 45 H 3.452426 4.429061 5.663145 6.124383 5.460151 46 H 3.367568 3.680200 4.790798 5.531024 5.330940 47 H 4.012793 4.696651 5.623362 5.983290 5.466162 48 H 2.673499 3.132149 3.900380 4.279688 3.954312 31 32 33 34 35 31 C 0.000000 32 H 5.775553 0.000000 33 H 2.918498 4.161348 0.000000 34 H 4.429143 5.322729 5.224693 0.000000 35 H 2.807562 7.023675 4.434988 3.507879 0.000000 36 H 7.769215 9.362558 8.085405 5.299427 5.189070 37 H 9.148491 9.518538 9.189994 5.771252 6.829694 38 H 11.056387 10.470116 10.978979 7.141299 8.951919 39 H 9.444662 8.328017 9.793665 5.016061 8.071494 40 H 7.104925 7.101493 7.730058 2.721074 5.608268 41 H 3.368811 4.893732 4.855948 3.167496 4.476385 42 H 3.388089 6.887812 5.069758 6.928297 6.006547 43 H 2.136604 7.009267 3.763633 6.552757 4.547801 44 H 2.961223 5.170634 2.562233 3.552893 2.465055 45 H 4.145722 4.701941 3.729905 2.412996 3.244251 46 H 4.338550 7.414347 6.378910 2.597468 3.061091 47 H 4.487433 8.574359 6.704210 3.875801 2.513100 48 H 3.169836 7.588500 5.746174 3.688539 2.477322 36 37 38 39 40 36 H 0.000000 37 H 2.232560 0.000000 38 H 4.673233 2.456271 0.000000 39 H 6.324843 4.958527 4.304464 0.000000 40 H 4.796085 4.300286 4.958159 2.473204 0.000000 41 H 8.242012 8.931728 10.242334 7.444899 5.496965 42 H 11.039177 12.288901 13.999087 11.668857 9.540648 43 H 9.616972 11.149776 13.137785 11.563055 9.230344 44 H 5.563071 6.821483 8.795608 8.042678 5.808677 45 H 4.831111 5.588383 7.306054 6.368908 4.284463 46 H 5.851455 6.835503 8.407570 6.369182 4.053394 47 H 5.452790 6.920813 8.816722 7.553294 5.193265 48 H 6.739221 8.086534 9.892285 8.071221 5.697120 41 42 43 44 45 41 H 0.000000 42 H 4.290830 0.000000 43 H 4.955526 2.523338 0.000000 44 H 4.625944 6.209263 4.701091 0.000000 45 H 4.470305 7.181661 6.132508 1.771730 0.000000 46 H 3.476567 6.492516 6.183358 4.678113 4.362450 47 H 4.835504 6.900022 6.074531 4.792765 4.918679 48 H 3.440948 5.180106 4.690098 4.427701 4.787108 46 47 48 46 H 0.000000 47 H 1.773307 0.000000 48 H 1.771677 1.770600 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): 0.2419950 0.0696856 0.0645652 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 3124.6378974135 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-12668.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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2726. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2508 556. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2726. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 1349 257. Error on total polarization charges = 0.00862 SCF Done: E(RM06L) = -1795.28593495 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 0.000000654 -0.000000489 0.000001444 2 9 -0.000001350 0.000000111 0.000001295 3 9 -0.000002612 0.000000900 -0.000000834 4 8 -0.000000420 0.000000209 -0.000000438 5 7 -0.000000606 0.000000189 -0.000000022 6 7 -0.000000183 0.000000164 -0.000000562 7 7 -0.000001113 0.000000274 -0.000000231 8 7 0.000000661 -0.000000257 0.000000216 9 7 0.000003486 -0.000000559 -0.000002058 10 6 -0.000000661 0.000000389 -0.000000813 11 6 -0.000000852 0.000000296 0.000000131 12 6 -0.000000296 -0.000000035 0.000000363 13 6 -0.000000630 0.000000123 0.000000233 14 6 -0.000000447 -0.000000029 0.000000701 15 6 -0.000000768 0.000000104 0.000000555 16 6 0.000000161 -0.000000161 0.000000702 17 6 0.000001351 -0.000000580 0.000000962 18 6 0.000001184 -0.000000414 0.000000453 19 6 0.000003237 -0.000000617 -0.000001503 20 6 0.000001702 -0.000000441 -0.000000158 21 6 0.000002324 -0.000000612 -0.000000115 22 6 0.000002659 -0.000000613 -0.000000487 23 6 0.000002616 -0.000000492 -0.000001163 24 6 0.000002015 -0.000000276 -0.000001426 25 6 0.000001469 -0.000000238 -0.000000807 26 6 -0.000001380 0.000000351 0.000000249 27 6 -0.000001611 0.000000507 -0.000000340 28 6 -0.000002320 0.000000742 -0.000000356 29 6 -0.000002664 0.000000697 0.000000270 30 6 -0.000002268 0.000000459 0.000000772 31 6 -0.000001702 0.000000349 0.000000710 32 1 -0.000000610 0.000000414 -0.000001226 33 1 -0.000001147 0.000000170 0.000000676 34 1 -0.000000009 0.000000071 -0.000000377 35 1 -0.000000645 -0.000000058 0.000001173 36 1 0.000001764 -0.000000745 0.000001217 37 1 0.000002508 -0.000000801 0.000000445 38 1 0.000003297 -0.000000847 -0.000000384 39 1 0.000001891 -0.000000170 -0.000001763 40 1 0.000001054 -0.000000111 -0.000000880 41 1 -0.000001410 0.000000542 -0.000000744 42 1 -0.000003134 0.000000825 0.000000239 43 1 -0.000002534 0.000000453 0.000001220 44 1 -0.000000358 -0.000000074 0.000000864 45 1 0.000000226 -0.000000117 0.000000267 46 1 -0.000000607 0.000000156 0.000000075 47 1 -0.000000645 -0.000000004 0.000000894 48 1 -0.000001277 0.000000244 0.000000563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003486 RMS 0.000001131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000234 RMS 0.000000027 Search for a local minimum. Step number 49 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 20 19 21 22 23 24 25 26 27 28 29 30 31 32 33 49 Trust test= 0.00D+00 RLast= 1.04D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 0 0 ITU= 0 0 0 1 1 1 -1 0 -1 -1 1 1 1 -1 1 1 -1 1 1 1 ITU= 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00183 0.00253 0.00315 0.00362 0.00631 Eigenvalues --- 0.00789 0.01014 0.01139 0.01364 0.01632 Eigenvalues --- 0.01646 0.01824 0.01923 0.02013 0.02047 Eigenvalues --- 0.02050 0.02122 0.02131 0.02156 0.02175 Eigenvalues --- 0.02187 0.02195 0.02210 0.02214 0.02230 Eigenvalues --- 0.02235 0.02248 0.02259 0.02266 0.02366 Eigenvalues --- 0.02497 0.02507 0.03562 0.04069 0.04362 Eigenvalues --- 0.04670 0.05000 0.05173 0.05445 0.05563 Eigenvalues --- 0.05633 0.06005 0.06112 0.06802 0.07325 Eigenvalues --- 0.07724 0.07907 0.08753 0.09759 0.12516 Eigenvalues --- 0.15319 0.15654 0.15770 0.15929 0.15991 Eigenvalues --- 0.16000 0.16003 0.16007 0.16009 0.16015 Eigenvalues --- 0.16029 0.16057 0.16125 0.16484 0.16764 Eigenvalues --- 0.18987 0.19782 0.20109 0.22031 0.22405 Eigenvalues --- 0.22881 0.23153 0.23531 0.23761 0.24058 Eigenvalues --- 0.24138 0.24603 0.24744 0.24987 0.25026 Eigenvalues --- 0.25069 0.25417 0.25542 0.26015 0.26348 Eigenvalues --- 0.29490 0.29676 0.30407 0.30624 0.32403 Eigenvalues --- 0.33213 0.33808 0.34391 0.34496 0.34553 Eigenvalues --- 0.34636 0.34780 0.35193 0.35307 0.35396 Eigenvalues --- 0.35446 0.35470 0.35507 0.35543 0.35652 Eigenvalues --- 0.35877 0.35971 0.36341 0.36787 0.37926 Eigenvalues --- 0.38815 0.39801 0.41552 0.42267 0.42289 Eigenvalues --- 0.43508 0.44167 0.45191 0.45556 0.46216 Eigenvalues --- 0.46599 0.46715 0.46940 0.47207 0.47706 Eigenvalues --- 0.48050 0.49155 0.49281 0.51437 0.52052 Eigenvalues --- 0.52945 0.53740 0.54123 0.55323 0.58856 Eigenvalues --- 0.64269 0.66294 1.22371 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-3.97525734D-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= 1.82814214D-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 3.29386 -0.00000 0.00000 -0.00000 -0.00000 3.29386 R2 3.23651 -0.00000 0.00000 -0.00000 -0.00000 3.23651 R3 2.57216 -0.00000 0.00000 -0.00000 -0.00000 2.57216 R4 2.54597 -0.00000 0.00000 -0.00000 -0.00000 2.54597 R5 2.66381 0.00000 0.00000 0.00000 0.00000 2.66381 R6 1.84002 0.00000 0.00000 0.00000 0.00000 1.84002 R7 2.56749 0.00000 0.00000 0.00000 0.00000 2.56749 R8 2.55077 0.00000 0.00000 0.00000 0.00000 2.55077 R9 2.73147 0.00000 0.00000 0.00000 0.00000 2.73147 R10 2.50707 0.00000 0.00000 0.00000 0.00000 2.50707 R11 2.56883 -0.00000 0.00000 -0.00000 -0.00000 2.56883 R12 2.49931 -0.00000 0.00000 -0.00000 -0.00000 2.49931 R13 2.46989 0.00000 0.00000 0.00000 0.00000 2.46989 R14 2.60580 0.00000 0.00000 0.00000 0.00000 2.60580 R15 2.20930 0.00000 0.00000 0.00000 0.00000 2.20930 R16 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 R17 2.04447 -0.00000 0.00000 -0.00000 -0.00000 2.04447 R18 2.93196 -0.00000 0.00000 -0.00000 -0.00000 2.93196 R19 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 R20 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 R21 2.95539 -0.00000 0.00000 -0.00000 -0.00000 2.95539 R22 2.87127 0.00000 0.00000 0.00000 0.00000 2.87127 R23 2.88751 -0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83495 -0.00000 0.00000 -0.00000 -0.00000 2.83495 R25 2.06851 0.00000 0.00000 0.00000 0.00000 2.06851 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06420 0.00000 0.00000 0.00000 0.00000 2.06420 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59902 -0.00000 0.00000 -0.00000 -0.00000 2.59902 R30 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R31 2.76607 -0.00000 0.00000 -0.00000 -0.00000 2.76607 R32 2.69102 0.00000 0.00000 0.00000 0.00000 2.69102 R33 2.65344 -0.00000 0.00000 -0.00000 -0.00000 2.65344 R34 2.65215 -0.00000 0.00000 -0.00000 -0.00000 2.65215 R35 2.61437 0.00000 0.00000 0.00000 0.00000 2.61437 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65395 0.00000 0.00000 0.00000 0.00000 2.65395 R38 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R39 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R40 2.61713 0.00000 0.00000 0.00000 0.00000 2.61713 R41 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R42 2.04950 -0.00000 0.00000 -0.00000 -0.00000 2.04950 R43 2.63742 0.00000 0.00000 0.00000 0.00000 2.63742 R44 2.63633 0.00000 0.00000 0.00000 0.00000 2.63633 R45 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R46 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 R47 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R48 2.62833 -0.00000 0.00000 -0.00000 -0.00000 2.62833 R49 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R50 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61735 R51 2.04846 -0.00000 0.00000 -0.00000 -0.00000 2.04846 A1 1.55967 0.00000 0.00000 0.00000 0.00000 1.55967 A2 1.85594 0.00000 0.00000 0.00000 0.00000 1.85594 A3 1.91534 -0.00000 0.00000 -0.00000 -0.00000 1.91534 A4 2.12199 -0.00000 0.00000 -0.00000 -0.00000 2.12199 A5 2.23956 0.00000 0.00000 0.00000 0.00000 2.23956 A6 1.77448 -0.00000 0.00000 -0.00000 -0.00000 1.77448 A7 1.77881 0.00000 0.00000 0.00000 0.00000 1.77881 A8 1.95444 -0.00000 0.00000 -0.00000 -0.00000 1.95444 A9 2.02353 0.00000 0.00000 0.00000 0.00000 2.02353 A10 2.11334 -0.00000 0.00000 -0.00000 -0.00000 2.11334 A11 2.14627 0.00000 0.00000 0.00000 0.00000 2.14627 A12 1.93253 -0.00000 0.00000 -0.00000 -0.00000 1.93253 A13 2.13564 -0.00000 0.00000 -0.00000 -0.00000 2.13564 A14 2.21488 0.00000 0.00000 0.00000 0.00000 2.21488 A15 1.96974 -0.00000 0.00000 -0.00000 -0.00000 1.96974 A16 1.87701 0.00000 0.00000 0.00000 0.00000 1.87701 A17 1.88640 -0.00000 0.00000 -0.00000 -0.00000 1.88640 A18 1.93230 -0.00000 0.00000 -0.00000 -0.00000 1.93230 A19 1.90471 0.00000 0.00000 0.00000 0.00000 1.90471 A20 1.89161 0.00000 0.00000 0.00000 0.00000 1.89161 A21 1.91729 0.00000 0.00000 0.00000 0.00000 1.91729 A22 1.92624 -0.00000 0.00000 0.00000 0.00000 1.92624 A23 1.86435 0.00000 0.00000 0.00000 0.00000 1.86435 A24 1.90236 -0.00000 0.00000 0.00000 0.00000 1.90236 A25 1.92717 -0.00000 0.00000 -0.00000 -0.00000 1.92717 A26 1.92637 0.00000 0.00000 0.00000 0.00000 1.92637 A27 1.94011 -0.00000 0.00000 -0.00000 -0.00000 1.94011 A28 1.92550 -0.00000 0.00000 -0.00000 -0.00000 1.92550 A29 1.87954 0.00000 0.00000 0.00000 0.00000 1.87954 A30 1.92371 0.00000 0.00000 0.00000 0.00000 1.92371 A31 1.90499 0.00000 0.00000 0.00000 0.00000 1.90499 A32 1.88862 -0.00000 0.00000 -0.00000 -0.00000 1.88862 A33 1.92502 -0.00000 0.00000 -0.00000 -0.00000 1.92502 A34 1.93296 -0.00000 0.00000 -0.00000 -0.00000 1.93296 A35 1.93121 -0.00000 0.00000 -0.00000 -0.00000 1.93121 A36 1.89396 0.00000 0.00000 0.00000 0.00000 1.89396 A37 1.89050 0.00000 0.00000 0.00000 0.00000 1.89050 A38 1.88901 0.00000 0.00000 0.00000 0.00000 1.88901 A39 1.98713 -0.00000 0.00000 -0.00000 -0.00000 1.98713 A40 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A41 2.15611 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2.08846 A60 2.09302 -0.00000 0.00000 -0.00000 -0.00000 2.09302 A61 2.08992 -0.00000 0.00000 -0.00000 -0.00000 2.08992 A62 2.10024 0.00000 0.00000 0.00000 0.00000 2.10024 A63 2.11052 0.00000 0.00000 0.00000 0.00000 2.11052 A64 2.08028 -0.00000 0.00000 0.00000 0.00000 2.08028 A65 2.09238 -0.00000 0.00000 -0.00000 -0.00000 2.09238 A66 2.10543 -0.00000 0.00000 -0.00000 -0.00000 2.10543 A67 2.13543 0.00000 0.00000 0.00000 0.00000 2.13543 A68 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 A69 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A70 2.08947 0.00000 0.00000 -0.00000 -0.00000 2.08947 A71 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A72 2.06966 -0.00000 0.00000 -0.00000 -0.00000 2.06966 A73 2.07473 0.00000 0.00000 0.00000 0.00000 2.07473 A74 2.13879 -0.00000 0.00000 -0.00000 -0.00000 2.13879 A75 2.06226 0.00000 0.00000 0.00000 0.00000 2.06226 A76 2.10037 -0.00000 0.00000 -0.00000 -0.00000 2.10037 A77 2.12055 -0.00000 0.00000 -0.00000 -0.00000 2.12055 A78 2.07972 0.00000 0.00000 0.00000 0.00000 2.07972 A79 2.12043 -0.00000 0.00000 -0.00000 -0.00000 2.12043 A80 2.08302 -0.00000 0.00000 -0.00000 -0.00000 2.08302 A81 2.07735 -0.00000 0.00000 -0.00000 -0.00000 2.07735 A82 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 A83 2.15125 -0.00000 0.00000 -0.00000 -0.00000 2.15125 A84 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 A85 3.14217 0.00000 0.00000 0.00000 0.00000 3.14217 D1 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D2 3.13717 0.00000 0.00000 -0.00000 -0.00000 3.13717 D3 0.00456 0.00000 0.00000 0.00000 0.00000 0.00456 D4 -3.12094 0.00000 0.00000 0.00000 0.00000 -3.12094 D5 1.21981 0.00000 0.00000 -0.00000 -0.00000 1.21981 D6 -0.87828 0.00000 0.00000 -0.00000 -0.00000 -0.87828 D7 -2.97286 -0.00000 0.00000 -0.00000 -0.00000 -2.97286 D8 0.01036 0.00000 0.00000 0.00000 0.00000 0.01036 D9 3.04110 0.00000 0.00000 -0.00000 -0.00000 3.04110 D10 -0.01284 -0.00000 0.00000 -0.00000 -0.00000 -0.01284 D11 -3.13735 -0.00000 0.00000 0.00000 0.00000 -3.13735 D12 -3.03403 -0.00000 0.00000 -0.00000 -0.00000 -3.03403 D13 0.12464 0.00000 0.00000 0.00000 0.00000 0.12464 D14 -1.35174 -0.00000 0.00000 -0.00000 -0.00000 -1.35174 D15 2.79517 0.00000 0.00000 -0.00000 -0.00000 2.79517 D16 0.75633 0.00000 0.00000 -0.00000 -0.00000 0.75633 D17 1.65675 -0.00000 0.00000 -0.00000 -0.00000 1.65675 D18 -0.47952 -0.00000 0.00000 -0.00000 -0.00000 -0.47952 D19 -2.51836 -0.00000 0.00000 -0.00000 -0.00000 -2.51836 D20 -0.00505 0.00000 0.00000 0.00000 0.00000 -0.00505 D21 3.12659 -0.00000 0.00000 -0.00000 -0.00000 3.12659 D22 -0.00224 -0.00000 0.00000 -0.00000 -0.00000 -0.00224 D23 -3.13367 0.00000 0.00000 0.00000 0.00000 -3.13367 D24 0.00890 0.00000 0.00000 0.00000 0.00000 0.00890 D25 3.13245 0.00000 0.00000 -0.00000 -0.00000 3.13245 D26 -0.00468 -0.00000 0.00000 -0.00000 -0.00000 -0.00468 D27 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D28 0.00838 0.00000 0.00000 0.00000 0.00000 0.00838 D29 -3.14073 0.00000 0.00000 0.00000 0.00000 -3.14073 D30 1.22015 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0.01703 -0.00000 0.00000 -0.00000 -0.00000 0.01703 D49 -3.09870 0.00000 0.00000 -0.00000 -0.00000 -3.09870 D50 2.10118 0.00000 0.00000 -0.00000 -0.00000 2.10118 D51 -1.01455 0.00000 0.00000 -0.00000 -0.00000 -1.01455 D52 -2.07746 -0.00000 0.00000 -0.00000 -0.00000 -2.07746 D53 1.08999 -0.00000 0.00000 -0.00000 -0.00000 1.08999 D54 1.02096 -0.00000 0.00000 -0.00000 -0.00000 1.02096 D55 3.11788 -0.00000 0.00000 -0.00000 -0.00000 3.11788 D56 -1.07053 -0.00000 0.00000 -0.00000 -0.00000 -1.07053 D57 -1.11963 0.00000 0.00000 -0.00000 -0.00000 -1.11963 D58 0.97730 0.00000 0.00000 -0.00000 -0.00000 0.97730 D59 3.07207 0.00000 0.00000 -0.00000 -0.00000 3.07207 D60 3.09163 -0.00000 0.00000 -0.00000 -0.00000 3.09163 D61 -1.09463 -0.00000 0.00000 -0.00000 -0.00000 -1.09463 D62 1.00014 -0.00000 0.00000 -0.00000 -0.00000 1.00014 D63 2.27989 0.00000 0.00000 0.00000 0.00000 2.27989 D64 -0.86662 -0.00000 0.00000 0.00000 0.00000 -0.86662 D65 -1.85416 0.00000 0.00000 0.00000 0.00000 -1.85416 D66 1.28252 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0.00000 3.13855 D85 0.00280 0.00000 0.00000 0.00000 0.00000 0.00280 D86 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D87 -3.12741 -0.00000 0.00000 -0.00000 -0.00000 -3.12741 D88 0.00884 -0.00000 0.00000 -0.00000 -0.00000 0.00884 D89 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 D90 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D91 0.00404 -0.00000 0.00000 -0.00000 -0.00000 0.00404 D92 -3.13592 -0.00000 0.00000 -0.00000 -0.00000 -3.13592 D93 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D94 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D95 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D96 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13543 -0.00000 0.00000 -0.00000 -0.00000 -3.13543 D99 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D100 0.00429 -0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.12328 0.00000 0.00000 0.00000 0.00000 -3.12328 D102 0.01394 0.00000 0.00000 0.00000 0.00000 0.01394 D103 -0.00621 0.00000 0.00000 0.00000 0.00000 -0.00621 D104 3.13101 0.00000 0.00000 0.00000 0.00000 3.13101 D105 0.00808 0.00000 0.00000 -0.00000 -0.00000 0.00808 D106 3.12285 -0.00000 0.00000 -0.00000 -0.00000 3.12285 D107 -3.10853 0.00000 0.00000 0.00000 0.00000 -3.10853 D108 0.00624 -0.00000 0.00000 -0.00000 -0.00000 0.00624 D109 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D110 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D111 0.00518 0.00000 0.00000 0.00000 0.00000 0.00518 D112 -3.13595 0.00000 0.00000 0.00000 0.00000 -3.13595 D113 -3.13704 -0.00000 0.00000 -0.00000 -0.00000 -3.13704 D114 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D115 0.00408 -0.00000 0.00000 -0.00000 -0.00000 0.00408 D116 3.14041 -0.00000 0.00000 -0.00000 -0.00000 3.14041 D117 -0.00413 0.00000 0.00000 0.00000 0.00000 -0.00413 D118 3.13174 -0.00000 0.00000 -0.00000 -0.00000 3.13174 D119 -3.14040 -0.00000 0.00000 0.00000 0.00000 -3.14040 D120 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D121 3.11406 -0.00000 0.00000 -0.00000 -0.00000 3.11406 D122 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D123 -0.02194 -0.00000 0.00000 -0.00000 -0.00000 -0.02194 D124 -3.13704 0.00000 0.00000 0.00000 0.00000 -3.13704 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=-2.382900D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.743 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7127 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3611 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3473 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4096 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9737 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3587 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3498 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4454 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3267 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3594 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3226 -DE/DX = 0.0 ! ! R13 R(8,16) 1.307 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3789 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1691 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0814 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0819 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5515 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0921 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0926 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5639 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5194 -DE/DX = 0.0 ! ! R23 R(14,15) 1.528 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5002 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0946 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0925 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0923 -DE/DX = 0.0 ! ! R28 R(15,48) 1.093 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3753 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0805 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4637 -DE/DX = 0.0 ! ! R32 R(19,23) 1.424 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4041 -DE/DX = 0.0 ! ! R34 R(20,25) 1.4035 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3835 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0855 -DE/DX = 0.0 ! ! R37 R(22,23) 1.4044 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0847 -DE/DX = 0.0 ! ! R39 R(23,24) 1.4031 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3849 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0848 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0846 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3957 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3951 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3867 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0825 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3867 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3909 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0837 -DE/DX = 0.0 ! ! R50 R(30,31) 1.385 -DE/DX = 0.0 ! ! R51 R(30,43) 1.084 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.3626 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.3374 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.7411 -DE/DX = 0.0 ! ! A4 A(6,5,12) 121.5811 -DE/DX = 0.0 ! ! A5 A(11,5,12) 128.3175 -DE/DX = 0.0 ! ! A6 A(5,6,10) 101.6703 -DE/DX = 0.0 ! ! A7 A(10,7,11) 101.9185 -DE/DX = 0.0 ! ! A8 A(16,8,18) 111.9813 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.9398 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.0855 -DE/DX = 0.0 ! ! A11 A(7,10,32) 122.972 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.7256 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.3632 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.903 -DE/DX = 0.0 ! ! A15 A(5,12,13) 112.8579 -DE/DX = 0.0 ! ! A16 A(5,12,44) 107.5446 -DE/DX = 0.0 ! ! A17 A(5,12,45) 108.0827 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.7125 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.1318 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.3815 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.8528 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.3657 -DE/DX = 0.0 ! ! A23 A(4,13,26) 106.8196 -DE/DX = 0.0 ! ! A24 A(12,13,14) 108.9971 -DE/DX = 0.0 ! ! A25 A(12,13,26) 110.4186 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.3729 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.1601 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.3231 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.6899 -DE/DX = 0.0 ! ! A30 A(15,14,16) 110.2203 -DE/DX = 0.0 ! ! A31 A(15,14,35) 109.148 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.2098 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.2955 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.7504 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.6502 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.5159 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.3178 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.232 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.8539 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.6096 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.5359 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.7057 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.4523 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.8343 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.0944 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.6692 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.2348 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.2228 -DE/DX = 0.0 ! ! A49 A(18,20,25) 120.1483 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.6289 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.9721 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.1286 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.8961 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.8936 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.3566 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.7491 -DE/DX = 0.0 ! ! A57 A(19,23,22) 120.1088 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.2311 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.66 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.9212 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.7439 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.3349 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.9237 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.1911 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.8843 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.6322 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.3511 -DE/DX = 0.0 ! ! A68 A(27,26,31) 117.0012 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.8777 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.7178 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.4041 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.5828 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.8734 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.5438 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.1588 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.3421 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.4984 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.1594 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.4917 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.3481 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.0236 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.7016 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.2578 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9525 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0329 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.0029 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 179.7466 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.2614 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.8166 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 69.8897 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -50.322 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -170.3321 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.5936 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 174.2424 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.7357 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.7572 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -173.8371 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 7.1415 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -77.4488 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 160.1515 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 43.3346 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 94.925 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -27.4746 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -144.2915 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.2893 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.1405 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.1281 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.546 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.51 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.4764 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.268 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) 179.9911 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.4804 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) -179.9507 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 69.9097 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) -169.0517 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -47.6505 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) -169.4838 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -48.4451 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 72.956 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -50.2738 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 70.7649 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) -167.834 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -56.8433 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 65.744 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -176.3573 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) -177.568 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -54.9807 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 62.918 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 61.0031 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -176.4096 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -58.5109 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) 0.9757 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -177.5425 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 120.3886 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -58.1295 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -119.0297 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 62.4521 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 58.4964 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 178.6415 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -61.3367 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.1502 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 55.9949 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 176.0167 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 177.1372 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -62.7177 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 57.304 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 130.6278 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -49.6535 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -106.2355 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 73.4833 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 13.0494 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -167.2319 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.4717 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) 179.9927 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 178.5079 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.0276 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 172.1501 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -7.8842 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -8.3378 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 171.6278 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.7087 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -0.9516 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.2575 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 179.0823 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.7899 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) -0.141 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.1766 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.8256 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.1605 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8544 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -179.1872 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.5066 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.9274 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0207 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.2317 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.6751 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9932 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.1001 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.1002 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) -179.9932 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0003 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.6469 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.8921 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2456 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -178.9506 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.7988 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) -0.3556 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.3938 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) 0.4632 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 178.9263 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -178.1057 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.3573 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) -179.9557 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) 0.071 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.2966 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.6767 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.7393 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) -0.0407 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.2339 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.9325 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) -0.2367 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) 179.4353 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9316 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) -0.2596 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 178.4223 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) -0.0598 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -1.2568 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) -179.7389 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890240 8.112706 6.732097 2 9 0 -1.804529 10.942044 2.998715 3 9 0 2.390401 9.355621 -0.058857 4 8 0 1.185074 8.323517 4.462962 5 7 0 1.088224 11.287337 4.955008 6 7 0 2.376787 11.056254 5.318544 7 7 0 2.210884 12.976338 4.105504 8 7 0 -0.462408 7.304605 6.528021 9 7 0 3.546622 3.960613 12.096765 10 6 0 2.997475 12.100478 4.785224 11 6 0 1.015772 12.423746 4.230223 12 6 0 0.042952 10.324498 5.218876 13 6 0 0.055990 9.133193 4.224963 14 6 0 -1.257026 8.303434 4.407585 15 6 0 -1.268484 7.080387 3.491712 16 6 0 -1.411600 7.880968 5.838739 17 6 0 -2.156553 7.385183 8.098005 18 6 0 -0.861051 7.018908 7.816781 19 6 0 2.795865 4.482856 11.368445 20 6 0 0.074317 6.371316 8.737783 21 6 0 -0.235922 6.212516 10.097985 22 6 0 0.649513 5.594284 10.962718 23 6 0 1.880380 5.118547 10.482083 24 6 0 2.203298 5.274768 9.125651 25 6 0 1.308102 5.893851 8.269276 26 6 0 0.169223 9.636429 2.795788 27 6 0 1.243667 9.255300 1.990691 28 6 0 1.343007 9.741237 0.695732 29 6 0 0.407471 10.607259 0.150139 30 6 0 -0.664841 11.000041 0.944084 31 6 0 -0.761373 10.512779 2.236984 32 1 0 4.063974 12.235769 4.902380 33 1 0 0.080934 12.802380 3.838819 34 1 0 1.030317 7.881850 5.316816 35 1 0 -2.099527 8.952961 4.149762 36 1 0 -2.713766 7.254745 9.014453 37 1 0 -1.177016 6.586032 10.489426 38 1 0 0.400627 5.479001 12.012184 39 1 0 3.153654 4.907699 8.752909 40 1 0 1.555886 6.009165 7.219726 41 1 0 1.997107 8.584511 2.383453 42 1 0 0.520856 10.966078 -0.866168 43 1 0 -1.422435 11.682089 0.575422 44 1 0 -0.911159 10.853972 5.174669 45 1 0 0.179760 9.945148 6.234367 46 1 0 -0.405378 6.443569 3.699110 47 1 0 -2.177073 6.492939 3.641880 48 1 0 -1.227116 7.384089 2.442524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.808541 0.000000 3 F 8.691782 5.427976 0.000000 4 O 4.669219 4.235378 4.792171 0.000000 5 N 5.391150 3.509178 5.528656 3.005947 0.000000 6 N 6.197111 4.783101 5.639928 3.101621 1.358659 7 N 7.521661 4.635394 5.521206 4.777950 2.198806 8 N 2.566913 5.242924 7.465397 2.831404 4.554227 9 N 9.351617 12.655027 13.349237 9.104219 10.522800 10 C 7.372776 5.252887 5.600706 4.201676 2.082130 11 C 6.332563 3.415575 5.449698 4.110317 1.349810 12 C 3.973094 2.953585 5.856937 2.424825 1.445433 13 C 4.000923 2.870045 4.883653 1.409627 2.497761 14 C 2.847301 3.040877 5.861735 2.442811 3.834520 15 C 3.767741 3.929731 5.583070 2.916958 5.039220 16 C 1.743034 4.194081 7.170179 2.971755 4.316648 17 C 1.712686 6.227194 9.544204 5.025981 5.969407 18 C 2.547654 6.284498 8.835036 4.139655 5.496263 19 C 8.185556 11.529836 12.429460 8.064181 9.505218 20 C 3.980429 7.573540 9.573464 4.828972 6.285273 21 C 4.688851 8.673442 10.951627 6.182964 7.345569 22 C 6.063865 9.901828 11.775121 7.069821 8.288299 23 C 6.766550 10.173125 11.372086 6.854568 8.320460 24 C 6.302945 9.258511 10.052042 5.663242 7.401935 25 C 4.991224 7.934201 9.083669 4.517349 6.334226 26 C 5.213116 2.375185 3.627877 2.352692 2.869197 27 C 6.393406 3.626667 2.350683 2.642683 3.597292 28 C 7.550510 4.080766 1.347271 4.028262 4.538367 29 C 7.773021 3.622072 2.354207 4.941718 4.900275 30 C 6.840337 2.350269 3.611718 4.792543 4.386717 31 C 5.522542 1.361130 4.067380 3.679199 3.377663 32 H 8.289065 6.303729 5.975783 4.877178 3.123681 33 H 6.260349 2.778777 5.692597 4.654985 2.134447 34 H 4.174576 4.772288 5.737569 0.973697 3.425142 35 H 2.828376 2.316977 6.167177 3.359003 4.032305 36 H 2.444665 7.114210 10.620318 6.087634 6.869935 37 H 4.402657 8.687886 11.474466 6.701984 7.606797 38 H 6.756147 10.768016 12.833450 8.105392 9.165877 39 H 7.133330 9.700909 9.900192 5.826385 7.706480 40 H 4.942742 7.310446 8.054376 3.618491 5.762531 41 H 6.558923 4.515412 2.591172 2.247637 3.839822 42 H 8.804030 4.510578 2.596251 5.985310 5.857577 43 H 7.266333 2.562423 4.511372 5.761256 5.063596 44 H 3.722483 2.353857 6.366722 3.362131 2.057568 45 H 3.609775 3.924366 6.696205 2.603502 2.064834 46 H 4.261405 4.762820 5.515319 2.578219 5.222089 47 H 3.561137 4.510763 6.538520 3.915256 5.947497 48 H 4.658036 3.647162 4.819780 3.283802 5.187361 6 7 8 9 10 6 N 0.000000 7 N 2.277217 0.000000 8 N 4.857852 6.721877 0.000000 9 N 9.882354 12.121376 7.633186 0.000000 10 C 1.326683 1.359366 6.165105 10.955255 0.000000 11 C 2.215139 1.322576 5.802627 11.828453 2.083189 12 C 2.447895 3.601636 3.330016 10.004005 3.474387 13 C 3.206273 4.407676 2.986058 10.045167 4.215567 14 C 4.648921 5.826980 2.474940 10.052792 5.714975 15 C 5.694983 6.873498 3.149477 10.342397 6.713635 16 C 4.970404 6.487626 1.307008 8.894720 6.193068 17 C 6.461683 8.140983 2.311162 7.761699 7.731270 18 C 5.746734 7.661680 1.378928 6.862872 7.064058 19 C 8.943516 11.190699 6.481382 1.169113 10.070134 20 C 6.240289 8.345612 2.458078 5.399181 7.549230 21 C 7.289108 9.361943 3.740133 4.834649 8.564367 22 C 8.041970 10.195783 4.881404 3.513998 9.273883 23 C 7.884473 10.124964 5.089412 2.593140 9.080169 24 C 6.924575 9.193265 4.239564 3.515544 8.127751 25 C 6.041466 8.265207 2.856029 4.837154 7.315382 26 C 3.640541 4.127799 4.445888 11.407449 4.245986 27 C 3.949937 4.387946 5.225253 11.639161 4.356638 28 C 4.916133 4.779710 6.573606 12.971319 5.002722 29 C 5.549073 4.950731 7.234748 14.026904 5.515599 30 C 5.328280 4.708516 6.699073 13.844576 5.420137 31 C 4.431640 4.288917 5.366075 12.597817 4.810744 32 H 2.100249 2.148813 6.888194 10.977479 1.081411 33 H 3.241833 2.153617 6.144311 12.584972 3.145561 34 H 3.448163 5.367944 2.007102 8.226519 4.684989 35 H 5.082055 5.896538 3.324659 10.952507 6.024127 36 H 7.350166 9.004809 3.354614 7.716503 8.601498 37 H 7.703922 9.647193 4.088978 5.638184 8.965121 38 H 8.933967 11.045483 5.844117 3.494272 10.139848 39 H 7.085415 9.358960 4.875570 3.497538 8.216020 40 H 5.455409 7.659564 2.496023 5.652000 6.716329 41 H 3.855960 4.722214 4.986464 10.868756 4.373930 42 H 6.457808 5.622710 8.309466 15.042256 6.273655 43 H 6.109253 5.228534 7.451003 14.732755 6.118258 44 H 3.297304 3.923609 3.825042 10.738046 4.121027 45 H 2.626827 4.224410 2.733327 9.028740 3.832098 46 H 5.624933 7.048904 2.957596 9.607496 6.690266 47 H 6.661283 7.842422 3.453793 10.519432 7.715418 48 H 5.894439 6.771898 4.157209 11.301024 6.751277 11 12 13 14 15 11 C 0.000000 12 C 2.516078 0.000000 13 C 3.427674 1.551529 0.000000 14 C 4.708932 2.536304 1.563925 0.000000 15 C 5.857875 3.902207 2.550666 1.528005 0.000000 16 C 5.395950 2.910462 2.515186 1.500191 2.483938 17 C 7.100035 4.665489 4.790756 3.907881 4.701011 18 C 6.752639 4.300380 4.267590 3.664618 4.344653 19 C 10.825002 8.917428 8.953317 8.914949 9.236288 20 C 7.605020 5.292574 5.290921 4.925055 5.461424 21 C 8.635782 6.386852 6.565665 6.147783 6.742568 22 C 9.596988 7.465559 7.633707 7.344668 7.855135 23 C 9.653975 7.627544 7.654889 7.542304 7.913877 24 C 8.745473 6.740160 6.596598 6.588384 6.859649 25 C 7.683679 5.525956 5.330815 5.224809 5.556238 26 C 3.247058 2.522050 1.519411 2.531591 3.014077 27 C 3.886707 3.606394 2.533270 3.605675 3.646123 28 C 4.449221 4.742274 3.805470 4.754504 4.660205 29 C 4.507409 5.089687 4.347482 5.118985 5.139431 30 C 3.956022 4.385336 3.843031 4.429245 4.713648 31 C 3.283754 3.094199 2.554095 3.136620 3.689555 32 H 3.127086 4.463378 5.113591 6.634842 7.550037 33 H 1.081888 2.836529 3.689534 4.728017 5.889195 34 H 4.670087 2.636477 1.925439 2.497273 3.042668 35 H 4.664537 2.759408 2.164346 1.094608 2.151790 36 H 7.969747 5.606182 5.842886 4.944195 5.711384 37 H 8.835430 6.575952 6.873996 6.320178 7.015750 38 H 10.448291 8.351995 8.608874 8.279804 8.828862 39 H 9.028631 7.176878 6.924782 7.061654 7.208056 40 H 7.097584 4.991441 4.580158 4.591763 4.798195 41 H 4.371876 3.858225 2.731327 3.842590 3.762275 42 H 5.323810 6.137408 5.430947 6.169523 6.106673 43 H 4.455612 5.054906 4.690604 5.111570 5.450147 44 H 2.658802 1.092074 2.190525 2.685756 4.147285 45 H 3.295293 1.092633 2.170783 2.845473 4.222135 46 H 6.169624 4.191933 2.779111 2.164796 1.092476 47 H 6.761278 4.700668 3.506779 2.170411 1.092328 48 H 5.798668 4.238774 2.807635 2.169690 1.093042 16 17 18 19 20 16 C 0.000000 17 C 2.430029 0.000000 18 C 2.226860 1.375343 0.000000 19 C 7.734829 6.606491 5.693760 0.000000 20 C 3.590467 2.532592 1.463739 4.230070 0.000000 21 C 4.723042 3.010629 2.498988 3.714502 1.404142 22 C 5.977648 4.391799 3.769386 2.450859 2.425895 23 C 6.326828 5.207523 4.269736 1.424027 2.806043 24 C 5.537468 4.951586 3.761036 2.451201 2.425988 25 C 4.153664 3.775876 2.485101 3.716072 1.403459 26 C 3.852297 6.212153 5.755281 10.341615 6.780654 27 C 4.873059 7.235891 6.585941 10.636156 7.430208 28 C 6.123641 8.520068 7.935887 11.986166 8.811386 29 C 6.565199 8.951233 8.559370 13.002427 9.581327 30 C 5.851830 8.152975 7.944929 12.771746 9.094679 31 C 4.507977 6.788222 6.584164 11.506411 7.753095 32 H 7.058539 8.510885 7.743723 10.174760 8.063466 33 H 5.517937 7.245208 7.082378 11.544721 8.084459 34 H 2.497071 4.258853 3.251426 7.161881 3.859879 35 H 2.115433 4.248507 4.326826 9.800821 5.695650 36 H 3.488975 1.080451 2.218690 6.601566 2.937754 37 H 4.833299 2.705000 2.725847 4.580372 2.163374 38 H 6.867681 5.049108 4.643764 2.672802 3.409459 39 H 6.178532 5.896195 4.631565 2.673861 3.409504 40 H 3.770510 4.055490 2.686566 4.591191 2.151905 41 H 4.904412 7.165709 6.335712 9.909171 6.998061 42 H 7.629421 10.017372 9.637605 14.031878 10.655849 43 H 6.492391 8.694343 8.631205 13.642300 9.852345 44 H 3.087099 4.704190 4.657359 9.627877 5.810435 45 H 2.636245 3.935089 3.485715 7.939735 4.364686 46 H 2.767058 4.827373 4.182567 8.538796 5.061971 47 H 2.709015 4.544620 4.408895 9.405868 5.572412 48 H 3.437324 5.731346 5.399074 10.211444 6.507666 21 22 23 24 25 21 C 0.000000 22 C 1.383463 0.000000 23 C 2.413097 1.404410 0.000000 24 C 2.788297 2.427169 1.403064 0.000000 25 C 2.414484 2.788925 2.413527 1.384924 0.000000 26 C 8.075234 9.125150 9.078461 7.951648 6.727779 27 C 8.784983 9.708415 9.466883 8.226371 7.122087 28 C 10.165985 11.094555 10.836545 9.578777 8.494832 29 C 10.894372 11.920585 11.791712 10.593406 9.431211 30 C 10.339162 11.459614 11.491021 10.389562 9.144623 31 C 8.975728 10.115366 10.200895 9.147664 7.874375 32 H 9.042289 9.617461 9.303549 8.351866 7.690952 33 H 9.094166 10.150363 10.315631 9.440336 8.298353 34 H 5.220116 6.103620 5.919327 4.762350 3.570200 35 H 6.809142 8.078014 8.404802 7.536768 6.159585 36 H 2.898274 4.226643 5.274794 5.301904 4.310770 37 H 1.085540 2.131614 3.391347 3.873734 3.403526 38 H 2.146485 1.084719 2.158890 3.409312 3.873625 39 H 3.873112 3.409600 2.157713 1.084828 2.147663 40 H 3.396513 3.873451 3.397273 2.142668 1.084550 41 H 8.374173 9.184838 8.809900 7.513597 6.508248 42 H 11.974211 12.992123 12.838409 11.621448 10.478721 43 H 11.045508 12.216802 12.334124 11.283001 10.007743 44 H 6.799860 7.975057 8.297978 7.512497 6.253361 45 H 5.388216 6.442669 6.650660 5.853774 4.671940 46 H 6.405287 7.388780 7.279361 6.133402 4.911682 47 H 6.747443 7.898850 8.070951 7.123435 5.823929 48 H 7.807761 8.906112 8.911999 7.802638 6.526805 26 27 28 29 30 26 C 0.000000 27 C 1.395662 0.000000 28 C 2.408109 1.386695 0.000000 29 C 2.828203 2.432005 1.386684 0.000000 30 C 2.446203 2.789607 2.382796 1.390855 0.000000 31 C 1.395084 2.379517 2.720138 2.393751 1.385039 32 H 5.134529 5.031428 5.596628 6.213361 6.289422 33 H 3.334509 4.165249 4.565350 4.304828 3.490573 34 H 3.189923 3.604857 4.990943 5.874550 5.631826 35 H 2.729029 3.991233 4.939914 5.001872 4.065124 36 H 7.256433 8.306426 9.583379 9.977851 9.129961 37 H 8.385066 9.231099 10.593501 11.206324 10.528977 38 H 10.113343 10.742508 12.129173 12.923126 12.414506 39 H 8.170374 8.263007 9.568680 10.678677 10.614861 40 H 5.886520 6.162604 7.519055 8.511192 8.320106 41 H 2.148887 1.082540 2.148084 3.406779 3.872020 42 H 3.911718 3.407471 2.148418 1.083738 2.164265 43 H 3.412935 3.873034 3.380688 2.164412 1.083997 44 H 2.882483 4.163742 5.136178 5.200533 4.240267 45 H 3.452426 4.429061 5.663145 6.124383 5.460151 46 H 3.367568 3.680200 4.790798 5.531024 5.330940 47 H 4.012793 4.696651 5.623362 5.983290 5.466162 48 H 2.673499 3.132149 3.900380 4.279688 3.954312 31 32 33 34 35 31 C 0.000000 32 H 5.775553 0.000000 33 H 2.918498 4.161348 0.000000 34 H 4.429143 5.322729 5.224693 0.000000 35 H 2.807562 7.023675 4.434988 3.507879 0.000000 36 H 7.769215 9.362558 8.085405 5.299427 5.189070 37 H 9.148491 9.518538 9.189994 5.771252 6.829694 38 H 11.056387 10.470116 10.978979 7.141299 8.951919 39 H 9.444662 8.328017 9.793665 5.016061 8.071494 40 H 7.104925 7.101493 7.730058 2.721074 5.608268 41 H 3.368811 4.893732 4.855948 3.167496 4.476385 42 H 3.388089 6.887812 5.069758 6.928297 6.006547 43 H 2.136604 7.009267 3.763633 6.552757 4.547801 44 H 2.961223 5.170634 2.562233 3.552893 2.465055 45 H 4.145722 4.701941 3.729905 2.412996 3.244251 46 H 4.338550 7.414347 6.378910 2.597468 3.061091 47 H 4.487433 8.574359 6.704210 3.875801 2.513100 48 H 3.169836 7.588500 5.746174 3.688539 2.477322 36 37 38 39 40 36 H 0.000000 37 H 2.232560 0.000000 38 H 4.673233 2.456271 0.000000 39 H 6.324843 4.958527 4.304464 0.000000 40 H 4.796085 4.300286 4.958159 2.473204 0.000000 41 H 8.242012 8.931728 10.242334 7.444899 5.496965 42 H 11.039177 12.288901 13.999087 11.668857 9.540648 43 H 9.616972 11.149776 13.137785 11.563055 9.230344 44 H 5.563071 6.821483 8.795608 8.042678 5.808677 45 H 4.831111 5.588383 7.306054 6.368908 4.284463 46 H 5.851455 6.835503 8.407570 6.369182 4.053394 47 H 5.452790 6.920813 8.816722 7.553294 5.193265 48 H 6.739221 8.086534 9.892285 8.071221 5.697120 41 42 43 44 45 41 H 0.000000 42 H 4.290830 0.000000 43 H 4.955526 2.523338 0.000000 44 H 4.625944 6.209263 4.701091 0.000000 45 H 4.470305 7.181661 6.132508 1.771730 0.000000 46 H 3.476567 6.492516 6.183358 4.678113 4.362450 47 H 4.835504 6.900022 6.074531 4.792765 4.918679 48 H 3.440948 5.180106 4.690098 4.427701 4.787108 46 47 48 46 H 0.000000 47 H 1.773307 0.000000 48 H 1.771677 1.770600 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): 0.2419950 0.0696856 0.0645652 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.59314 -24.54479 -24.53174 -18.99284 -14.28217 Alpha occ. eigenvalues -- -14.21580 -14.21437 -14.19642 -14.18585 -10.15819 Alpha occ. eigenvalues -- -10.15464 -10.15375 -10.14825 -10.12882 -10.12313 Alpha occ. eigenvalues -- -10.11929 -10.11559 -10.11198 -10.11036 -10.10815 Alpha occ. eigenvalues -- -10.10408 -10.10123 -10.09520 -10.09501 -10.09444 Alpha occ. eigenvalues -- -10.08908 -10.08674 -10.08574 -10.08404 -10.08012 Alpha occ. eigenvalues -- -10.06631 -7.94727 -5.85872 -5.85455 -5.85069 Alpha occ. eigenvalues -- -1.21479 -1.20538 -1.04499 -1.01491 -0.95242 Alpha occ. eigenvalues -- -0.87590 -0.87261 -0.84695 -0.84596 -0.81394 Alpha occ. eigenvalues -- -0.79690 -0.78562 -0.77113 -0.74764 -0.73746 Alpha occ. eigenvalues -- -0.72659 -0.70955 -0.70248 -0.64350 -0.63359 Alpha occ. eigenvalues -- -0.61583 -0.60029 -0.59742 -0.58937 -0.57471 Alpha occ. eigenvalues -- -0.56299 -0.55961 -0.53207 -0.52848 -0.51141 Alpha occ. eigenvalues -- -0.50532 -0.50073 -0.49214 -0.48226 -0.46813 Alpha occ. eigenvalues -- -0.45660 -0.44915 -0.44073 -0.43843 -0.43076 Alpha occ. eigenvalues -- -0.42891 -0.42162 -0.41874 -0.41231 -0.40626 Alpha occ. eigenvalues -- -0.40582 -0.40417 -0.39854 -0.39416 -0.39021 Alpha occ. eigenvalues -- -0.38116 -0.38015 -0.37701 -0.37293 -0.35587 Alpha occ. eigenvalues -- -0.35272 -0.35031 -0.34452 -0.33907 -0.33595 Alpha occ. eigenvalues -- -0.32961 -0.32877 -0.32659 -0.31635 -0.31298 Alpha occ. eigenvalues -- -0.30733 -0.30187 -0.28695 -0.27567 -0.26923 Alpha occ. eigenvalues -- -0.26446 -0.25931 -0.25547 -0.24964 -0.24874 Alpha occ. eigenvalues -- -0.23506 -0.22318 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0.51563 0.51920 0.52700 Alpha virt. eigenvalues -- 0.53178 0.53716 0.54020 0.54412 0.54824 Alpha virt. eigenvalues -- 0.55293 0.55791 0.55908 0.56418 0.56895 Alpha virt. eigenvalues -- 0.57215 0.57502 0.58152 0.58309 0.58701 Alpha virt. eigenvalues -- 0.58954 0.59277 0.60096 0.60550 0.60831 Alpha virt. eigenvalues -- 0.61624 0.61753 0.63007 0.63671 0.63983 Alpha virt. eigenvalues -- 0.64550 0.64775 0.65073 0.65597 0.67498 Alpha virt. eigenvalues -- 0.67927 0.68283 0.69201 0.69872 0.70919 Alpha virt. eigenvalues -- 0.71354 0.71748 0.72900 0.73725 0.74348 Alpha virt. eigenvalues -- 0.74952 0.75383 0.76090 0.76331 0.77106 Alpha virt. eigenvalues -- 0.77380 0.77849 0.78177 0.78533 0.79455 Alpha virt. eigenvalues -- 0.79657 0.79878 0.80199 0.80714 0.81393 Alpha virt. eigenvalues -- 0.82328 0.82661 0.83012 0.83720 0.84269 Alpha virt. eigenvalues -- 0.84399 0.84804 0.85106 0.86176 0.86408 Alpha virt. eigenvalues -- 0.86711 0.87441 0.87575 0.87779 0.88943 Alpha virt. eigenvalues -- 0.90728 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0.001185 -0.000207 2 F -0.000318 0.007642 0.000165 -0.000004 -0.000001 0.000031 3 F -0.000020 -0.000000 -0.000000 0.000000 0.000000 -0.000000 4 O 0.000000 0.003344 -0.003236 0.010736 0.000193 -0.000014 5 N -0.000000 -0.034439 -0.031526 -0.000002 0.000001 0.000000 6 N 0.000000 0.003313 0.001552 -0.000000 0.000000 -0.000000 7 N -0.000000 0.000209 -0.000206 0.000000 0.000000 -0.000000 8 N 0.000000 0.000186 0.001971 0.003804 -0.000064 0.000067 9 N 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 10 C -0.000000 -0.000290 -0.000043 -0.000000 -0.000000 -0.000000 11 C -0.000013 -0.002388 0.003317 -0.000000 0.000000 0.000001 12 C 0.000004 0.375727 0.378978 0.000359 -0.000054 0.000032 13 C -0.000125 -0.033704 -0.035122 -0.006820 0.004461 -0.007460 14 C 0.000001 0.000376 -0.005997 -0.034519 -0.030974 -0.031235 15 C 0.000001 -0.000079 -0.000101 0.388925 0.388704 0.385704 16 C -0.000000 0.000863 0.002703 -0.008787 -0.003977 0.005604 17 C 0.000000 -0.000004 -0.000000 0.000001 -0.000058 0.000001 18 C -0.000000 -0.000022 0.000571 0.000022 -0.000016 0.000001 19 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 20 C -0.000000 -0.000001 -0.000037 -0.000006 -0.000000 -0.000000 21 C -0.000000 -0.000000 -0.000002 -0.000000 -0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 24 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 25 C 0.000000 0.000000 -0.000001 -0.000002 0.000000 0.000000 26 C 0.003534 -0.004271 0.005046 -0.001362 -0.000025 0.007431 27 C 0.000362 -0.000247 -0.000035 0.000410 0.000022 -0.000007 28 C 0.001680 0.000002 0.000001 -0.000002 0.000001 -0.000067 29 C -0.022398 -0.000007 -0.000000 -0.000000 -0.000000 -0.000021 30 C 0.368221 0.000210 0.000001 0.000002 0.000000 -0.000065 31 C -0.029803 0.000810 0.000073 0.000021 0.000044 0.000573 32 H -0.000000 0.000006 -0.000010 -0.000000 -0.000000 -0.000000 33 H 0.000038 0.000425 -0.000098 0.000000 0.000000 0.000000 34 H -0.000000 0.000077 0.002825 -0.000146 -0.000059 -0.000013 35 H 0.000005 0.000128 0.000211 0.004849 -0.003408 -0.003789 36 H 0.000000 0.000000 -0.000002 -0.000000 0.000000 -0.000000 37 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 -0.000000 0.000004 0.000042 0.000000 -0.000000 41 H 0.000012 -0.000018 -0.000015 0.000043 0.000002 -0.000020 42 H -0.004089 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.497959 -0.000001 -0.000000 0.000000 0.000000 -0.000001 44 H -0.000001 0.541052 -0.022567 -0.000016 -0.000007 -0.000004 45 H -0.000000 -0.022567 0.537003 -0.000002 0.000001 -0.000002 46 H 0.000000 -0.000016 -0.000002 0.550574 -0.027084 -0.026843 47 H 0.000000 -0.000007 0.000001 -0.027084 0.552085 -0.026314 48 H -0.000001 -0.000004 -0.000002 -0.026843 -0.026314 0.554837 Mulliken charges: 1 1 S 0.326330 2 F -0.338208 3 F -0.334549 4 O -0.620658 5 N -0.270831 6 N -0.298863 7 N -0.519464 8 N -0.544396 9 N -0.522017 10 C 0.188731 11 C 0.250367 12 C -0.087718 13 C 0.301402 14 C -0.146782 15 C -0.370587 16 C 0.073771 17 C -0.416031 18 C 0.308454 19 C 0.271257 20 C 0.071380 21 C -0.161885 22 C -0.136804 23 C 0.059681 24 C -0.132585 25 C -0.147823 26 C -0.033434 27 C -0.216407 28 C 0.422138 29 C -0.213448 30 C -0.206612 31 C 0.367400 32 H 0.167884 33 H 0.185975 34 H 0.362315 35 H 0.147391 36 H 0.209734 37 H 0.155238 38 H 0.183504 39 H 0.183921 40 H 0.164439 41 H 0.188249 42 H 0.182543 43 H 0.184952 44 H 0.163479 45 H 0.165704 46 H 0.145738 47 H 0.145344 48 H 0.141784 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.326330 2 F -0.338208 3 F -0.334549 4 O -0.258343 5 N -0.270831 6 N -0.298863 7 N -0.519464 8 N -0.544396 9 N -0.522017 10 C 0.356615 11 C 0.436343 12 C 0.241465 13 C 0.301402 14 C 0.000608 15 C 0.062280 16 C 0.073771 17 C -0.206297 18 C 0.308454 19 C 0.271257 20 C 0.071380 21 C -0.006647 22 C 0.046699 23 C 0.059681 24 C 0.051336 25 C 0.016616 26 C -0.033434 27 C -0.028158 28 C 0.422138 29 C -0.030905 30 C -0.021660 31 C 0.367400 Electronic spatial extent (au): = 100250.5129 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.2217 Y= 0.7347 Z= -2.1676 Tot= 10.4748 Quadrupole moment (field-independent basis, Debye-Ang): XX= -194.5360 YY= -197.7050 ZZ= -224.7011 XY= -81.6316 XZ= -79.1800 YZ= 7.0468 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.1114 YY= 7.9424 ZZ= -19.0537 XY= -81.6316 XZ= -79.1800 YZ= 7.0468 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -258.9719 YYY= -5170.8930 ZZZ= -3848.0133 XYY= -852.1957 XXY= -1607.1965 XXZ= -1171.1651 XZZ= -906.0390 YZZ= -1430.3560 YYZ= -1050.6870 XYZ= -474.5179 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3613.6245 YYYY= -95744.4030 ZZZZ= -58717.6767 XXXY= -1809.1551 XXXZ= -2336.4198 YYYX= -10118.8665 YYYZ= -25301.6035 ZZZX= -11319.9142 ZZZY= -22581.9152 XXYY= -15330.4235 XXZZ= -10457.0865 YYZZ= -20393.0052 XXYZ= -8027.9497 YYXZ= -4157.7068 ZZXY= -4701.9760 N-N= 3.124637897413D+03 E-N=-1.045152643991D+04 KE= 1.783680912003D+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=chlorobenzene)\\gaussian input\\0,1\S,-2.89 02400419,8.112706342,6.7320973957\F,-1.8045290429,10.9420435846,2.9987 14799\F,2.390401292,9.3556214555,-0.0588573857\O,1.1850743034,8.323517 258,4.4629618889\N,1.0882236374,11.2873370127,4.9550078767\N,2.3767874 741,11.0562537875,5.3185440969\N,2.2108842023,12.9763381495,4.10550353 99\N,-0.4624079756,7.3046054836,6.52802123\N,3.5466219575,3.9606127099 ,12.0967654864\C,2.9974746407,12.1004780789,4.7852242781\C,1.015771697 9,12.4237456219,4.2302234907\C,0.0429517557,10.3244984089,5.2188756634 \C,0.0559899756,9.1331926346,4.224962926\C,-1.2570263733,8.3034339471, 4.4075850984\C,-1.2684836912,7.0803869496,3.491711967\C,-1.4116001256, 7.880968459,5.8387390578\C,-2.1565528594,7.3851827445,8.0980054539\C,- 0.8610510408,7.0189077326,7.8167814887\C,2.7958652348,4.4828563129,11. 3684448511\C,0.0743168527,6.3713161706,8.7377829572\C,-0.235922224,6.2 125158448,10.0979847786\C,0.6495133557,5.5942837717,10.9627175852\C,1. 8803798493,5.1185465019,10.4820829255\C,2.2032976628,5.2747681041,9.12 56505281\C,1.3081017945,5.8938509286,8.26927646\C,0.1692227748,9.63642 9184,2.7957882344\C,1.2436670398,9.2552999227,1.9906908892\C,1.3430072 426,9.7412372175,0.6957319272\C,0.4074707937,10.6072588894,0.150139441 2\C,-0.664841039,11.0000405312,0.9440835005\C,-0.7613734392,10.5127786 654,2.2369839111\H,4.063974311,12.2357687805,4.9023804879\H,0.08093449 19,12.8023799242,3.8388192022\H,1.0303166785,7.8818499326,5.3168158812 \H,-2.0995272612,8.9529614604,4.1497618854\H,-2.713765577,7.254745231, 9.0144525454\H,-1.1770156957,6.586032344,10.489425724\H,0.4006271889,5 .4790008939,12.0121840356\H,3.1536535255,4.9076990358,8.752909083\H,1. 5558855194,6.009164507,7.2197264878\H,1.9971074587,8.5845110129,2.3834 531526\H,0.5208561198,10.9660777003,-0.8661684255\H,-1.4224347915,11.6 820885651,0.5754217236\H,-0.9111592733,10.8539721823,5.1746687591\H,0. 1797598321,9.9451483161,6.2343673663\H,-0.405377545,6.4435691137,3.699 110231\H,-2.1770732686,6.4929385655,3.6418803895\H,-1.227116398,7.3840 890297,2.44252413\\Version=ES64L-G16RevA.03\HF=-1795.285935\RMSD=8.694 e-09\RMSF=1.131e-06\Dipole=-4.0215429,0.2890389,-0.8528053\Quadrupole= 8.2610236,5.9049559,-14.1659795,-60.6910619,-58.8684002,5.2391036\PG=C 01 [X(C22H17F2N5O1S1)]\\@ CHARLIE BROWN.."I CAN'T GET THAT STUPID KITE IN THE AIR... I CAN'T... I C A N N O T..." LUCY.."OH COME NOW CHARLIE BROWN...THAT'S NO WAY TO TALK... THE TROUBLE WITH YOU IS YOU DON'T BELIEVE IN YOURSELF... YOU DON'T BELIEVE IN YOUR OWN ABILITIES... YOU'VE GOT TO SAY TO YOURSELF...'I BELIEVE I CAN FLY THIS KITE.'... GO AHEAD SAY IT...." CHARLIE BROWN.."I BELIEVE THAT I CAN FLY THIS STUPID KITE.....I BELIEVE THAT I CAN FLY THIS KITE........ I A C T U A L L Y B E L I E V E T H A T I C A N ******" LUCY.."I'LL BET YOU TEN-TO-ONE YOU'RE WRONG......." SCHULZ Job cpu time: 0 days 13 hours 42 minutes 57.7 seconds. Elapsed time: 0 days 3 hours 26 minutes 18.3 seconds. File lengths (MBytes): RWF= 390 Int= 0 D2E= 0 Chk= 29 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 11 07:05:29 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-12668.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,-2.8902400419,8.112706342,6.7320973957 F,0,-1.8045290429,10.9420435846,2.998714799 F,0,2.390401292,9.3556214555,-0.0588573857 O,0,1.1850743034,8.323517258,4.4629618889 N,0,1.0882236374,11.2873370127,4.9550078767 N,0,2.3767874741,11.0562537875,5.3185440969 N,0,2.2108842023,12.9763381495,4.1055035399 N,0,-0.4624079756,7.3046054836,6.52802123 N,0,3.5466219575,3.9606127099,12.0967654864 C,0,2.9974746407,12.1004780789,4.7852242781 C,0,1.0157716979,12.4237456219,4.2302234907 C,0,0.0429517557,10.3244984089,5.2188756634 C,0,0.0559899756,9.1331926346,4.224962926 C,0,-1.2570263733,8.3034339471,4.4075850984 C,0,-1.2684836912,7.0803869496,3.491711967 C,0,-1.4116001256,7.880968459,5.8387390578 C,0,-2.1565528594,7.3851827445,8.0980054539 C,0,-0.8610510408,7.0189077326,7.8167814887 C,0,2.7958652348,4.4828563129,11.3684448511 C,0,0.0743168527,6.3713161706,8.7377829572 C,0,-0.235922224,6.2125158448,10.0979847786 C,0,0.6495133557,5.5942837717,10.9627175852 C,0,1.8803798493,5.1185465019,10.4820829255 C,0,2.2032976628,5.2747681041,9.1256505281 C,0,1.3081017945,5.8938509286,8.26927646 C,0,0.1692227748,9.636429184,2.7957882344 C,0,1.2436670398,9.2552999227,1.9906908892 C,0,1.3430072426,9.7412372175,0.6957319272 C,0,0.4074707937,10.6072588894,0.1501394412 C,0,-0.664841039,11.0000405312,0.9440835005 C,0,-0.7613734392,10.5127786654,2.2369839111 H,0,4.063974311,12.2357687805,4.9023804879 H,0,0.0809344919,12.8023799242,3.8388192022 H,0,1.0303166785,7.8818499326,5.3168158812 H,0,-2.0995272612,8.9529614604,4.1497618854 H,0,-2.713765577,7.254745231,9.0144525454 H,0,-1.1770156957,6.586032344,10.489425724 H,0,0.4006271889,5.4790008939,12.0121840356 H,0,3.1536535255,4.9076990358,8.752909083 H,0,1.5558855194,6.009164507,7.2197264878 H,0,1.9971074587,8.5845110129,2.3834531526 H,0,0.5208561198,10.9660777003,-0.8661684255 H,0,-1.4224347915,11.6820885651,0.5754217236 H,0,-0.9111592733,10.8539721823,5.1746687591 H,0,0.1797598321,9.9451483161,6.2343673663 H,0,-0.405377545,6.4435691137,3.699110231 H,0,-2.1770732686,6.4929385655,3.6418803895 H,0,-1.227116398,7.3840890297,2.44252413 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.743 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.7127 calculate D2E/DX2 analytically ! ! R3 R(2,31) 1.3611 calculate D2E/DX2 analytically ! ! R4 R(3,28) 1.3473 calculate D2E/DX2 analytically ! ! R5 R(4,13) 1.4096 calculate D2E/DX2 analytically ! ! R6 R(4,34) 0.9737 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.3587 calculate D2E/DX2 analytically ! ! R8 R(5,11) 1.3498 calculate D2E/DX2 analytically ! ! R9 R(5,12) 1.4454 calculate D2E/DX2 analytically ! ! R10 R(6,10) 1.3267 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.3594 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.3226 calculate D2E/DX2 analytically ! ! R13 R(8,16) 1.307 calculate D2E/DX2 analytically ! ! R14 R(8,18) 1.3789 calculate D2E/DX2 analytically ! ! R15 R(9,19) 1.1691 calculate D2E/DX2 analytically ! ! R16 R(10,32) 1.0814 calculate D2E/DX2 analytically ! ! R17 R(11,33) 1.0819 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.5515 calculate D2E/DX2 analytically ! ! R19 R(12,44) 1.0921 calculate D2E/DX2 analytically ! ! R20 R(12,45) 1.0926 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.5639 calculate D2E/DX2 analytically ! ! R22 R(13,26) 1.5194 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.528 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.5002 calculate D2E/DX2 analytically ! ! R25 R(14,35) 1.0946 calculate D2E/DX2 analytically ! ! R26 R(15,46) 1.0925 calculate D2E/DX2 analytically ! ! R27 R(15,47) 1.0923 calculate D2E/DX2 analytically ! ! R28 R(15,48) 1.093 calculate D2E/DX2 analytically ! ! R29 R(17,18) 1.3753 calculate D2E/DX2 analytically ! ! R30 R(17,36) 1.0805 calculate D2E/DX2 analytically ! ! R31 R(18,20) 1.4637 calculate D2E/DX2 analytically ! ! R32 R(19,23) 1.424 calculate D2E/DX2 analytically ! ! R33 R(20,21) 1.4041 calculate D2E/DX2 analytically ! ! R34 R(20,25) 1.4035 calculate D2E/DX2 analytically ! ! R35 R(21,22) 1.3835 calculate D2E/DX2 analytically ! ! R36 R(21,37) 1.0855 calculate D2E/DX2 analytically ! ! R37 R(22,23) 1.4044 calculate D2E/DX2 analytically ! ! R38 R(22,38) 1.0847 calculate D2E/DX2 analytically ! ! R39 R(23,24) 1.4031 calculate D2E/DX2 analytically ! ! R40 R(24,25) 1.3849 calculate D2E/DX2 analytically ! ! R41 R(24,39) 1.0848 calculate D2E/DX2 analytically ! ! R42 R(25,40) 1.0846 calculate D2E/DX2 analytically ! ! R43 R(26,27) 1.3957 calculate D2E/DX2 analytically ! ! R44 R(26,31) 1.3951 calculate D2E/DX2 analytically ! ! R45 R(27,28) 1.3867 calculate D2E/DX2 analytically ! ! R46 R(27,41) 1.0825 calculate D2E/DX2 analytically ! ! R47 R(28,29) 1.3867 calculate D2E/DX2 analytically ! ! R48 R(29,30) 1.3909 calculate D2E/DX2 analytically ! ! R49 R(29,42) 1.0837 calculate D2E/DX2 analytically ! ! R50 R(30,31) 1.385 calculate D2E/DX2 analytically ! ! R51 R(30,43) 1.084 calculate D2E/DX2 analytically ! ! A1 A(16,1,17) 89.3626 calculate D2E/DX2 analytically ! ! A2 A(13,4,34) 106.3374 calculate D2E/DX2 analytically ! ! A3 A(6,5,11) 109.7411 calculate D2E/DX2 analytically ! ! A4 A(6,5,12) 121.5811 calculate D2E/DX2 analytically ! ! A5 A(11,5,12) 128.3175 calculate D2E/DX2 analytically ! ! A6 A(5,6,10) 101.6703 calculate D2E/DX2 analytically ! ! A7 A(10,7,11) 101.9185 calculate D2E/DX2 analytically ! ! A8 A(16,8,18) 111.9813 calculate D2E/DX2 analytically ! ! A9 A(6,10,7) 115.9398 calculate D2E/DX2 analytically ! ! A10 A(6,10,32) 121.0855 calculate D2E/DX2 analytically ! ! A11 A(7,10,32) 122.972 calculate D2E/DX2 analytically ! ! A12 A(5,11,7) 110.7256 calculate D2E/DX2 analytically ! ! A13 A(5,11,33) 122.3632 calculate D2E/DX2 analytically ! ! A14 A(7,11,33) 126.903 calculate D2E/DX2 analytically ! ! A15 A(5,12,13) 112.8579 calculate D2E/DX2 analytically ! ! A16 A(5,12,44) 107.5446 calculate D2E/DX2 analytically ! ! A17 A(5,12,45) 108.0827 calculate D2E/DX2 analytically ! ! A18 A(13,12,44) 110.7125 calculate D2E/DX2 analytically ! ! A19 A(13,12,45) 109.1318 calculate D2E/DX2 analytically ! ! A20 A(44,12,45) 108.3815 calculate D2E/DX2 analytically ! ! A21 A(4,13,12) 109.8528 calculate D2E/DX2 analytically ! ! A22 A(4,13,14) 110.3657 calculate D2E/DX2 analytically ! ! A23 A(4,13,26) 106.8196 calculate D2E/DX2 analytically ! ! A24 A(12,13,14) 108.9971 calculate D2E/DX2 analytically ! ! A25 A(12,13,26) 110.4186 calculate D2E/DX2 analytically ! ! A26 A(14,13,26) 110.3729 calculate D2E/DX2 analytically ! ! A27 A(13,14,15) 111.1601 calculate D2E/DX2 analytically ! ! A28 A(13,14,16) 110.3231 calculate D2E/DX2 analytically ! ! A29 A(13,14,35) 107.6899 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 110.2203 calculate D2E/DX2 analytically ! ! A31 A(15,14,35) 109.148 calculate D2E/DX2 analytically ! ! A32 A(16,14,35) 108.2098 calculate D2E/DX2 analytically ! ! A33 A(14,15,46) 110.2955 calculate D2E/DX2 analytically ! ! A34 A(14,15,47) 110.7504 calculate D2E/DX2 analytically ! ! A35 A(14,15,48) 110.6502 calculate D2E/DX2 analytically ! ! A36 A(46,15,47) 108.5159 calculate D2E/DX2 analytically ! ! A37 A(46,15,48) 108.3178 calculate D2E/DX2 analytically ! ! A38 A(47,15,48) 108.232 calculate D2E/DX2 analytically ! ! A39 A(1,16,8) 113.8539 calculate D2E/DX2 analytically ! ! A40 A(1,16,14) 122.6096 calculate D2E/DX2 analytically ! ! A41 A(8,16,14) 123.5359 calculate D2E/DX2 analytically ! ! A42 A(1,17,18) 110.7057 calculate D2E/DX2 analytically ! ! A43 A(1,17,36) 120.4523 calculate D2E/DX2 analytically ! ! A44 A(18,17,36) 128.8343 calculate D2E/DX2 analytically ! ! A45 A(8,18,17) 114.0944 calculate D2E/DX2 analytically ! ! A46 A(8,18,20) 119.6692 calculate D2E/DX2 analytically ! ! A47 A(17,18,20) 126.2348 calculate D2E/DX2 analytically ! ! A48 A(18,20,21) 121.2228 calculate D2E/DX2 analytically ! ! A49 A(18,20,25) 120.1483 calculate D2E/DX2 analytically ! ! A50 A(21,20,25) 118.6289 calculate D2E/DX2 analytically ! ! A51 A(20,21,22) 120.9721 calculate D2E/DX2 analytically ! ! A52 A(20,21,37) 120.1286 calculate D2E/DX2 analytically ! ! A53 A(22,21,37) 118.8961 calculate D2E/DX2 analytically ! ! A54 A(21,22,23) 119.8936 calculate D2E/DX2 analytically ! ! A55 A(21,22,38) 120.3566 calculate D2E/DX2 analytically ! ! A56 A(23,22,38) 119.7491 calculate D2E/DX2 analytically ! ! A57 A(19,23,22) 120.1088 calculate D2E/DX2 analytically ! ! A58 A(19,23,24) 120.2311 calculate D2E/DX2 analytically ! ! A59 A(22,23,24) 119.66 calculate D2E/DX2 analytically ! ! A60 A(23,24,25) 119.9212 calculate D2E/DX2 analytically ! ! A61 A(23,24,39) 119.7439 calculate D2E/DX2 analytically ! ! A62 A(25,24,39) 120.3349 calculate D2E/DX2 analytically ! ! A63 A(20,25,24) 120.9237 calculate D2E/DX2 analytically ! ! A64 A(20,25,40) 119.1911 calculate D2E/DX2 analytically ! ! A65 A(24,25,40) 119.8843 calculate D2E/DX2 analytically ! ! A66 A(13,26,27) 120.6322 calculate D2E/DX2 analytically ! ! A67 A(13,26,31) 122.3511 calculate D2E/DX2 analytically ! ! A68 A(27,26,31) 117.0012 calculate D2E/DX2 analytically ! ! A69 A(26,27,28) 119.8777 calculate D2E/DX2 analytically ! ! A70 A(26,27,41) 119.7178 calculate D2E/DX2 analytically ! ! A71 A(28,27,41) 120.4041 calculate D2E/DX2 analytically ! ! A72 A(3,28,27) 118.5828 calculate D2E/DX2 analytically ! ! A73 A(3,28,29) 118.8734 calculate D2E/DX2 analytically ! ! A74 A(27,28,29) 122.5438 calculate D2E/DX2 analytically ! ! A75 A(28,29,30) 118.1588 calculate D2E/DX2 analytically ! ! A76 A(28,29,42) 120.3421 calculate D2E/DX2 analytically ! ! A77 A(30,29,42) 121.4984 calculate D2E/DX2 analytically ! ! A78 A(29,30,31) 119.1594 calculate D2E/DX2 analytically ! ! A79 A(29,30,43) 121.4917 calculate D2E/DX2 analytically ! ! A80 A(31,30,43) 119.3481 calculate D2E/DX2 analytically ! ! A81 A(2,31,26) 119.0236 calculate D2E/DX2 analytically ! ! A82 A(2,31,30) 117.7016 calculate D2E/DX2 analytically ! ! A83 A(26,31,30) 123.2578 calculate D2E/DX2 analytically ! ! A84 L(9,19,23,38,-1) 179.9525 calculate D2E/DX2 analytically ! ! A85 L(9,19,23,38,-2) 180.0329 calculate D2E/DX2 analytically ! ! D1 D(17,1,16,8) 0.0029 calculate D2E/DX2 analytically ! ! D2 D(17,1,16,14) 179.7466 calculate D2E/DX2 analytically ! ! D3 D(16,1,17,18) 0.2614 calculate D2E/DX2 analytically ! ! D4 D(16,1,17,36) -178.8166 calculate D2E/DX2 analytically ! ! D5 D(34,4,13,12) 69.8897 calculate D2E/DX2 analytically ! ! D6 D(34,4,13,14) -50.322 calculate D2E/DX2 analytically ! ! D7 D(34,4,13,26) -170.3321 calculate D2E/DX2 analytically ! ! D8 D(11,5,6,10) 0.5936 calculate D2E/DX2 analytically ! ! D9 D(12,5,6,10) 174.2424 calculate D2E/DX2 analytically ! ! D10 D(6,5,11,7) -0.7357 calculate D2E/DX2 analytically ! ! D11 D(6,5,11,33) -179.7572 calculate D2E/DX2 analytically ! ! D12 D(12,5,11,7) -173.8371 calculate D2E/DX2 analytically ! ! D13 D(12,5,11,33) 7.1415 calculate D2E/DX2 analytically ! ! D14 D(6,5,12,13) -77.4488 calculate D2E/DX2 analytically ! ! D15 D(6,5,12,44) 160.1515 calculate D2E/DX2 analytically ! ! D16 D(6,5,12,45) 43.3346 calculate D2E/DX2 analytically ! ! D17 D(11,5,12,13) 94.925 calculate D2E/DX2 analytically ! ! D18 D(11,5,12,44) -27.4746 calculate D2E/DX2 analytically ! ! D19 D(11,5,12,45) -144.2915 calculate D2E/DX2 analytically ! ! D20 D(5,6,10,7) -0.2893 calculate D2E/DX2 analytically ! ! D21 D(5,6,10,32) 179.1405 calculate D2E/DX2 analytically ! ! D22 D(11,7,10,6) -0.1281 calculate D2E/DX2 analytically ! ! D23 D(11,7,10,32) -179.546 calculate D2E/DX2 analytically ! ! D24 D(10,7,11,5) 0.51 calculate D2E/DX2 analytically ! ! D25 D(10,7,11,33) 179.4764 calculate D2E/DX2 analytically ! ! D26 D(18,8,16,1) -0.268 calculate D2E/DX2 analytically ! ! D27 D(18,8,16,14) 179.9911 calculate D2E/DX2 analytically ! ! D28 D(16,8,18,17) 0.4804 calculate D2E/DX2 analytically ! ! D29 D(16,8,18,20) -179.9507 calculate D2E/DX2 analytically ! ! D30 D(5,12,13,4) 69.9097 calculate D2E/DX2 analytically ! ! D31 D(5,12,13,14) -169.0517 calculate D2E/DX2 analytically ! ! D32 D(5,12,13,26) -47.6505 calculate D2E/DX2 analytically ! ! D33 D(44,12,13,4) -169.4838 calculate D2E/DX2 analytically ! ! D34 D(44,12,13,14) -48.4451 calculate D2E/DX2 analytically ! ! D35 D(44,12,13,26) 72.956 calculate D2E/DX2 analytically ! ! D36 D(45,12,13,4) -50.2738 calculate D2E/DX2 analytically ! ! D37 D(45,12,13,14) 70.7649 calculate D2E/DX2 analytically ! ! D38 D(45,12,13,26) -167.834 calculate D2E/DX2 analytically ! ! D39 D(4,13,14,15) -56.8433 calculate D2E/DX2 analytically ! ! D40 D(4,13,14,16) 65.744 calculate D2E/DX2 analytically ! ! D41 D(4,13,14,35) -176.3573 calculate D2E/DX2 analytically ! ! D42 D(12,13,14,15) -177.568 calculate D2E/DX2 analytically ! ! D43 D(12,13,14,16) -54.9807 calculate D2E/DX2 analytically ! ! D44 D(12,13,14,35) 62.918 calculate D2E/DX2 analytically ! ! D45 D(26,13,14,15) 61.0031 calculate D2E/DX2 analytically ! ! D46 D(26,13,14,16) -176.4096 calculate D2E/DX2 analytically ! ! D47 D(26,13,14,35) -58.5109 calculate D2E/DX2 analytically ! ! D48 D(4,13,26,27) 0.9757 calculate D2E/DX2 analytically ! ! D49 D(4,13,26,31) -177.5425 calculate D2E/DX2 analytically ! ! D50 D(12,13,26,27) 120.3886 calculate D2E/DX2 analytically ! ! D51 D(12,13,26,31) -58.1295 calculate D2E/DX2 analytically ! ! D52 D(14,13,26,27) -119.0297 calculate D2E/DX2 analytically ! ! D53 D(14,13,26,31) 62.4521 calculate D2E/DX2 analytically ! ! D54 D(13,14,15,46) 58.4964 calculate D2E/DX2 analytically ! ! D55 D(13,14,15,47) 178.6415 calculate D2E/DX2 analytically ! ! D56 D(13,14,15,48) -61.3367 calculate D2E/DX2 analytically ! ! D57 D(16,14,15,46) -64.1502 calculate D2E/DX2 analytically ! ! D58 D(16,14,15,47) 55.9949 calculate D2E/DX2 analytically ! ! D59 D(16,14,15,48) 176.0167 calculate D2E/DX2 analytically ! ! D60 D(35,14,15,46) 177.1372 calculate D2E/DX2 analytically ! ! D61 D(35,14,15,47) -62.7177 calculate D2E/DX2 analytically ! ! D62 D(35,14,15,48) 57.304 calculate D2E/DX2 analytically ! ! D63 D(13,14,16,1) 130.6278 calculate D2E/DX2 analytically ! ! D64 D(13,14,16,8) -49.6535 calculate D2E/DX2 analytically ! ! D65 D(15,14,16,1) -106.2355 calculate D2E/DX2 analytically ! ! D66 D(15,14,16,8) 73.4833 calculate D2E/DX2 analytically ! ! D67 D(35,14,16,1) 13.0494 calculate D2E/DX2 analytically ! ! D68 D(35,14,16,8) -167.2319 calculate D2E/DX2 analytically ! ! D69 D(1,17,18,8) -0.4717 calculate D2E/DX2 analytically ! ! D70 D(1,17,18,20) 179.9927 calculate D2E/DX2 analytically ! ! D71 D(36,17,18,8) 178.5079 calculate D2E/DX2 analytically ! ! D72 D(36,17,18,20) -1.0276 calculate D2E/DX2 analytically ! ! D73 D(8,18,20,21) 172.1501 calculate D2E/DX2 analytically ! ! D74 D(8,18,20,25) -7.8842 calculate D2E/DX2 analytically ! ! D75 D(17,18,20,21) -8.3378 calculate D2E/DX2 analytically ! ! D76 D(17,18,20,25) 171.6278 calculate D2E/DX2 analytically ! ! D77 D(18,20,21,22) 179.7087 calculate D2E/DX2 analytically ! ! D78 D(18,20,21,37) -0.9516 calculate D2E/DX2 analytically ! ! D79 D(25,20,21,22) -0.2575 calculate D2E/DX2 analytically ! ! D80 D(25,20,21,37) 179.0823 calculate D2E/DX2 analytically ! ! D81 D(18,20,25,24) -179.7899 calculate D2E/DX2 analytically ! ! D82 D(18,20,25,40) -0.141 calculate D2E/DX2 analytically ! ! D83 D(21,20,25,24) 0.1766 calculate D2E/DX2 analytically ! ! D84 D(21,20,25,40) 179.8256 calculate D2E/DX2 analytically ! ! D85 D(20,21,22,23) 0.1605 calculate D2E/DX2 analytically ! ! D86 D(20,21,22,38) 179.8544 calculate D2E/DX2 analytically ! ! D87 D(37,21,22,23) -179.1872 calculate D2E/DX2 analytically ! ! D88 D(37,21,22,38) 0.5066 calculate D2E/DX2 analytically ! ! D89 D(21,22,23,19) 179.9274 calculate D2E/DX2 analytically ! ! D90 D(21,22,23,24) 0.0207 calculate D2E/DX2 analytically ! ! D91 D(38,22,23,19) 0.2317 calculate D2E/DX2 analytically ! ! D92 D(38,22,23,24) -179.6751 calculate D2E/DX2 analytically ! ! D93 D(19,23,24,25) 179.9932 calculate D2E/DX2 analytically ! ! D94 D(19,23,24,39) 0.1001 calculate D2E/DX2 analytically ! ! D95 D(22,23,24,25) -0.1002 calculate D2E/DX2 analytically ! ! D96 D(22,23,24,39) -179.9932 calculate D2E/DX2 analytically ! ! D97 D(23,24,25,20) -0.0003 calculate D2E/DX2 analytically ! ! D98 D(23,24,25,40) -179.6469 calculate D2E/DX2 analytically ! ! D99 D(39,24,25,20) 179.8921 calculate D2E/DX2 analytically ! ! D100 D(39,24,25,40) 0.2456 calculate D2E/DX2 analytically ! ! D101 D(13,26,27,28) -178.9506 calculate D2E/DX2 analytically ! ! D102 D(13,26,27,41) 0.7988 calculate D2E/DX2 analytically ! ! D103 D(31,26,27,28) -0.3556 calculate D2E/DX2 analytically ! ! D104 D(31,26,27,41) 179.3938 calculate D2E/DX2 analytically ! ! D105 D(13,26,31,2) 0.4632 calculate D2E/DX2 analytically ! ! D106 D(13,26,31,30) 178.9263 calculate D2E/DX2 analytically ! ! D107 D(27,26,31,2) -178.1057 calculate D2E/DX2 analytically ! ! D108 D(27,26,31,30) 0.3573 calculate D2E/DX2 analytically ! ! D109 D(26,27,28,3) -179.9557 calculate D2E/DX2 analytically ! ! D110 D(26,27,28,29) 0.071 calculate D2E/DX2 analytically ! ! D111 D(41,27,28,3) 0.2966 calculate D2E/DX2 analytically ! ! D112 D(41,27,28,29) -179.6767 calculate D2E/DX2 analytically ! ! D113 D(3,28,29,30) -179.7393 calculate D2E/DX2 analytically ! ! D114 D(3,28,29,42) -0.0407 calculate D2E/DX2 analytically ! ! D115 D(27,28,29,30) 0.2339 calculate D2E/DX2 analytically ! ! D116 D(27,28,29,42) 179.9325 calculate D2E/DX2 analytically ! ! D117 D(28,29,30,31) -0.2367 calculate D2E/DX2 analytically ! ! D118 D(28,29,30,43) 179.4353 calculate D2E/DX2 analytically ! ! D119 D(42,29,30,31) -179.9316 calculate D2E/DX2 analytically ! ! D120 D(42,29,30,43) -0.2596 calculate D2E/DX2 analytically ! ! D121 D(29,30,31,2) 178.4223 calculate D2E/DX2 analytically ! ! D122 D(29,30,31,26) -0.0598 calculate D2E/DX2 analytically ! ! D123 D(43,30,31,2) -1.2568 calculate D2E/DX2 analytically ! ! D124 D(43,30,31,26) -179.7389 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 -2.890240 8.112706 6.732097 2 9 0 -1.804529 10.942044 2.998715 3 9 0 2.390401 9.355621 -0.058857 4 8 0 1.185074 8.323517 4.462962 5 7 0 1.088224 11.287337 4.955008 6 7 0 2.376787 11.056254 5.318544 7 7 0 2.210884 12.976338 4.105504 8 7 0 -0.462408 7.304605 6.528021 9 7 0 3.546622 3.960613 12.096765 10 6 0 2.997475 12.100478 4.785224 11 6 0 1.015772 12.423746 4.230223 12 6 0 0.042952 10.324498 5.218876 13 6 0 0.055990 9.133193 4.224963 14 6 0 -1.257026 8.303434 4.407585 15 6 0 -1.268484 7.080387 3.491712 16 6 0 -1.411600 7.880968 5.838739 17 6 0 -2.156553 7.385183 8.098005 18 6 0 -0.861051 7.018908 7.816781 19 6 0 2.795865 4.482856 11.368445 20 6 0 0.074317 6.371316 8.737783 21 6 0 -0.235922 6.212516 10.097985 22 6 0 0.649513 5.594284 10.962718 23 6 0 1.880380 5.118547 10.482083 24 6 0 2.203298 5.274768 9.125651 25 6 0 1.308102 5.893851 8.269276 26 6 0 0.169223 9.636429 2.795788 27 6 0 1.243667 9.255300 1.990691 28 6 0 1.343007 9.741237 0.695732 29 6 0 0.407471 10.607259 0.150139 30 6 0 -0.664841 11.000041 0.944084 31 6 0 -0.761373 10.512779 2.236984 32 1 0 4.063974 12.235769 4.902380 33 1 0 0.080934 12.802380 3.838819 34 1 0 1.030317 7.881850 5.316816 35 1 0 -2.099527 8.952961 4.149762 36 1 0 -2.713766 7.254745 9.014453 37 1 0 -1.177016 6.586032 10.489426 38 1 0 0.400627 5.479001 12.012184 39 1 0 3.153654 4.907699 8.752909 40 1 0 1.555886 6.009165 7.219726 41 1 0 1.997107 8.584511 2.383453 42 1 0 0.520856 10.966078 -0.866168 43 1 0 -1.422435 11.682089 0.575422 44 1 0 -0.911159 10.853972 5.174669 45 1 0 0.179760 9.945148 6.234367 46 1 0 -0.405378 6.443569 3.699110 47 1 0 -2.177073 6.492939 3.641880 48 1 0 -1.227116 7.384089 2.442524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.808541 0.000000 3 F 8.691782 5.427976 0.000000 4 O 4.669219 4.235378 4.792171 0.000000 5 N 5.391150 3.509178 5.528656 3.005947 0.000000 6 N 6.197111 4.783101 5.639928 3.101621 1.358659 7 N 7.521661 4.635394 5.521206 4.777950 2.198806 8 N 2.566913 5.242924 7.465397 2.831404 4.554227 9 N 9.351617 12.655027 13.349237 9.104219 10.522800 10 C 7.372776 5.252887 5.600706 4.201676 2.082130 11 C 6.332563 3.415575 5.449698 4.110317 1.349810 12 C 3.973094 2.953585 5.856937 2.424825 1.445433 13 C 4.000923 2.870045 4.883653 1.409627 2.497761 14 C 2.847301 3.040877 5.861735 2.442811 3.834520 15 C 3.767741 3.929731 5.583070 2.916958 5.039220 16 C 1.743034 4.194081 7.170179 2.971755 4.316648 17 C 1.712686 6.227194 9.544204 5.025981 5.969407 18 C 2.547654 6.284498 8.835036 4.139655 5.496263 19 C 8.185556 11.529836 12.429460 8.064181 9.505218 20 C 3.980429 7.573540 9.573464 4.828972 6.285273 21 C 4.688851 8.673442 10.951627 6.182964 7.345569 22 C 6.063865 9.901828 11.775121 7.069821 8.288299 23 C 6.766550 10.173125 11.372086 6.854568 8.320460 24 C 6.302945 9.258511 10.052042 5.663242 7.401935 25 C 4.991224 7.934201 9.083669 4.517349 6.334226 26 C 5.213116 2.375185 3.627877 2.352692 2.869197 27 C 6.393406 3.626667 2.350683 2.642683 3.597292 28 C 7.550510 4.080766 1.347271 4.028262 4.538367 29 C 7.773021 3.622072 2.354207 4.941718 4.900275 30 C 6.840337 2.350269 3.611718 4.792543 4.386717 31 C 5.522542 1.361130 4.067380 3.679199 3.377663 32 H 8.289065 6.303729 5.975783 4.877178 3.123681 33 H 6.260349 2.778777 5.692597 4.654985 2.134447 34 H 4.174576 4.772288 5.737569 0.973697 3.425142 35 H 2.828376 2.316977 6.167177 3.359003 4.032305 36 H 2.444665 7.114210 10.620318 6.087634 6.869935 37 H 4.402657 8.687886 11.474466 6.701984 7.606797 38 H 6.756147 10.768016 12.833450 8.105392 9.165877 39 H 7.133330 9.700909 9.900192 5.826385 7.706480 40 H 4.942742 7.310446 8.054376 3.618491 5.762531 41 H 6.558923 4.515412 2.591172 2.247637 3.839822 42 H 8.804030 4.510578 2.596251 5.985310 5.857577 43 H 7.266333 2.562423 4.511372 5.761256 5.063596 44 H 3.722483 2.353857 6.366722 3.362131 2.057568 45 H 3.609775 3.924366 6.696205 2.603502 2.064834 46 H 4.261405 4.762820 5.515319 2.578219 5.222089 47 H 3.561137 4.510763 6.538520 3.915256 5.947497 48 H 4.658036 3.647162 4.819780 3.283802 5.187361 6 7 8 9 10 6 N 0.000000 7 N 2.277217 0.000000 8 N 4.857852 6.721877 0.000000 9 N 9.882354 12.121376 7.633186 0.000000 10 C 1.326683 1.359366 6.165105 10.955255 0.000000 11 C 2.215139 1.322576 5.802627 11.828453 2.083189 12 C 2.447895 3.601636 3.330016 10.004005 3.474387 13 C 3.206273 4.407676 2.986058 10.045167 4.215567 14 C 4.648921 5.826980 2.474940 10.052792 5.714975 15 C 5.694983 6.873498 3.149477 10.342397 6.713635 16 C 4.970404 6.487626 1.307008 8.894720 6.193068 17 C 6.461683 8.140983 2.311162 7.761699 7.731270 18 C 5.746734 7.661680 1.378928 6.862872 7.064058 19 C 8.943516 11.190699 6.481382 1.169113 10.070134 20 C 6.240289 8.345612 2.458078 5.399181 7.549230 21 C 7.289108 9.361943 3.740133 4.834649 8.564367 22 C 8.041970 10.195783 4.881404 3.513998 9.273883 23 C 7.884473 10.124964 5.089412 2.593140 9.080169 24 C 6.924575 9.193265 4.239564 3.515544 8.127751 25 C 6.041466 8.265207 2.856029 4.837154 7.315382 26 C 3.640541 4.127799 4.445888 11.407449 4.245986 27 C 3.949937 4.387946 5.225253 11.639161 4.356638 28 C 4.916133 4.779710 6.573606 12.971319 5.002722 29 C 5.549073 4.950731 7.234748 14.026904 5.515599 30 C 5.328280 4.708516 6.699073 13.844576 5.420137 31 C 4.431640 4.288917 5.366075 12.597817 4.810744 32 H 2.100249 2.148813 6.888194 10.977479 1.081411 33 H 3.241833 2.153617 6.144311 12.584972 3.145561 34 H 3.448163 5.367944 2.007102 8.226519 4.684989 35 H 5.082055 5.896538 3.324659 10.952507 6.024127 36 H 7.350166 9.004809 3.354614 7.716503 8.601498 37 H 7.703922 9.647193 4.088978 5.638184 8.965121 38 H 8.933967 11.045483 5.844117 3.494272 10.139848 39 H 7.085415 9.358960 4.875570 3.497538 8.216020 40 H 5.455409 7.659564 2.496023 5.652000 6.716329 41 H 3.855960 4.722214 4.986464 10.868756 4.373930 42 H 6.457808 5.622710 8.309466 15.042256 6.273655 43 H 6.109253 5.228534 7.451003 14.732755 6.118258 44 H 3.297304 3.923609 3.825042 10.738046 4.121027 45 H 2.626827 4.224410 2.733327 9.028740 3.832098 46 H 5.624933 7.048904 2.957596 9.607496 6.690266 47 H 6.661283 7.842422 3.453793 10.519432 7.715418 48 H 5.894439 6.771898 4.157209 11.301024 6.751277 11 12 13 14 15 11 C 0.000000 12 C 2.516078 0.000000 13 C 3.427674 1.551529 0.000000 14 C 4.708932 2.536304 1.563925 0.000000 15 C 5.857875 3.902207 2.550666 1.528005 0.000000 16 C 5.395950 2.910462 2.515186 1.500191 2.483938 17 C 7.100035 4.665489 4.790756 3.907881 4.701011 18 C 6.752639 4.300380 4.267590 3.664618 4.344653 19 C 10.825002 8.917428 8.953317 8.914949 9.236288 20 C 7.605020 5.292574 5.290921 4.925055 5.461424 21 C 8.635782 6.386852 6.565665 6.147783 6.742568 22 C 9.596988 7.465559 7.633707 7.344668 7.855135 23 C 9.653975 7.627544 7.654889 7.542304 7.913877 24 C 8.745473 6.740160 6.596598 6.588384 6.859649 25 C 7.683679 5.525956 5.330815 5.224809 5.556238 26 C 3.247058 2.522050 1.519411 2.531591 3.014077 27 C 3.886707 3.606394 2.533270 3.605675 3.646123 28 C 4.449221 4.742274 3.805470 4.754504 4.660205 29 C 4.507409 5.089687 4.347482 5.118985 5.139431 30 C 3.956022 4.385336 3.843031 4.429245 4.713648 31 C 3.283754 3.094199 2.554095 3.136620 3.689555 32 H 3.127086 4.463378 5.113591 6.634842 7.550037 33 H 1.081888 2.836529 3.689534 4.728017 5.889195 34 H 4.670087 2.636477 1.925439 2.497273 3.042668 35 H 4.664537 2.759408 2.164346 1.094608 2.151790 36 H 7.969747 5.606182 5.842886 4.944195 5.711384 37 H 8.835430 6.575952 6.873996 6.320178 7.015750 38 H 10.448291 8.351995 8.608874 8.279804 8.828862 39 H 9.028631 7.176878 6.924782 7.061654 7.208056 40 H 7.097584 4.991441 4.580158 4.591763 4.798195 41 H 4.371876 3.858225 2.731327 3.842590 3.762275 42 H 5.323810 6.137408 5.430947 6.169523 6.106673 43 H 4.455612 5.054906 4.690604 5.111570 5.450147 44 H 2.658802 1.092074 2.190525 2.685756 4.147285 45 H 3.295293 1.092633 2.170783 2.845473 4.222135 46 H 6.169624 4.191933 2.779111 2.164796 1.092476 47 H 6.761278 4.700668 3.506779 2.170411 1.092328 48 H 5.798668 4.238774 2.807635 2.169690 1.093042 16 17 18 19 20 16 C 0.000000 17 C 2.430029 0.000000 18 C 2.226860 1.375343 0.000000 19 C 7.734829 6.606491 5.693760 0.000000 20 C 3.590467 2.532592 1.463739 4.230070 0.000000 21 C 4.723042 3.010629 2.498988 3.714502 1.404142 22 C 5.977648 4.391799 3.769386 2.450859 2.425895 23 C 6.326828 5.207523 4.269736 1.424027 2.806043 24 C 5.537468 4.951586 3.761036 2.451201 2.425988 25 C 4.153664 3.775876 2.485101 3.716072 1.403459 26 C 3.852297 6.212153 5.755281 10.341615 6.780654 27 C 4.873059 7.235891 6.585941 10.636156 7.430208 28 C 6.123641 8.520068 7.935887 11.986166 8.811386 29 C 6.565199 8.951233 8.559370 13.002427 9.581327 30 C 5.851830 8.152975 7.944929 12.771746 9.094679 31 C 4.507977 6.788222 6.584164 11.506411 7.753095 32 H 7.058539 8.510885 7.743723 10.174760 8.063466 33 H 5.517937 7.245208 7.082378 11.544721 8.084459 34 H 2.497071 4.258853 3.251426 7.161881 3.859879 35 H 2.115433 4.248507 4.326826 9.800821 5.695650 36 H 3.488975 1.080451 2.218690 6.601566 2.937754 37 H 4.833299 2.705000 2.725847 4.580372 2.163374 38 H 6.867681 5.049108 4.643764 2.672802 3.409459 39 H 6.178532 5.896195 4.631565 2.673861 3.409504 40 H 3.770510 4.055490 2.686566 4.591191 2.151905 41 H 4.904412 7.165709 6.335712 9.909171 6.998061 42 H 7.629421 10.017372 9.637605 14.031878 10.655849 43 H 6.492391 8.694343 8.631205 13.642300 9.852345 44 H 3.087099 4.704190 4.657359 9.627877 5.810435 45 H 2.636245 3.935089 3.485715 7.939735 4.364686 46 H 2.767058 4.827373 4.182567 8.538796 5.061971 47 H 2.709015 4.544620 4.408895 9.405868 5.572412 48 H 3.437324 5.731346 5.399074 10.211444 6.507666 21 22 23 24 25 21 C 0.000000 22 C 1.383463 0.000000 23 C 2.413097 1.404410 0.000000 24 C 2.788297 2.427169 1.403064 0.000000 25 C 2.414484 2.788925 2.413527 1.384924 0.000000 26 C 8.075234 9.125150 9.078461 7.951648 6.727779 27 C 8.784983 9.708415 9.466883 8.226371 7.122087 28 C 10.165985 11.094555 10.836545 9.578777 8.494832 29 C 10.894372 11.920585 11.791712 10.593406 9.431211 30 C 10.339162 11.459614 11.491021 10.389562 9.144623 31 C 8.975728 10.115366 10.200895 9.147664 7.874375 32 H 9.042289 9.617461 9.303549 8.351866 7.690952 33 H 9.094166 10.150363 10.315631 9.440336 8.298353 34 H 5.220116 6.103620 5.919327 4.762350 3.570200 35 H 6.809142 8.078014 8.404802 7.536768 6.159585 36 H 2.898274 4.226643 5.274794 5.301904 4.310770 37 H 1.085540 2.131614 3.391347 3.873734 3.403526 38 H 2.146485 1.084719 2.158890 3.409312 3.873625 39 H 3.873112 3.409600 2.157713 1.084828 2.147663 40 H 3.396513 3.873451 3.397273 2.142668 1.084550 41 H 8.374173 9.184838 8.809900 7.513597 6.508248 42 H 11.974211 12.992123 12.838409 11.621448 10.478721 43 H 11.045508 12.216802 12.334124 11.283001 10.007743 44 H 6.799860 7.975057 8.297978 7.512497 6.253361 45 H 5.388216 6.442669 6.650660 5.853774 4.671940 46 H 6.405287 7.388780 7.279361 6.133402 4.911682 47 H 6.747443 7.898850 8.070951 7.123435 5.823929 48 H 7.807761 8.906112 8.911999 7.802638 6.526805 26 27 28 29 30 26 C 0.000000 27 C 1.395662 0.000000 28 C 2.408109 1.386695 0.000000 29 C 2.828203 2.432005 1.386684 0.000000 30 C 2.446203 2.789607 2.382796 1.390855 0.000000 31 C 1.395084 2.379517 2.720138 2.393751 1.385039 32 H 5.134529 5.031428 5.596628 6.213361 6.289422 33 H 3.334509 4.165249 4.565350 4.304828 3.490573 34 H 3.189923 3.604857 4.990943 5.874550 5.631826 35 H 2.729029 3.991233 4.939914 5.001872 4.065124 36 H 7.256433 8.306426 9.583379 9.977851 9.129961 37 H 8.385066 9.231099 10.593501 11.206324 10.528977 38 H 10.113343 10.742508 12.129173 12.923126 12.414506 39 H 8.170374 8.263007 9.568680 10.678677 10.614861 40 H 5.886520 6.162604 7.519055 8.511192 8.320106 41 H 2.148887 1.082540 2.148084 3.406779 3.872020 42 H 3.911718 3.407471 2.148418 1.083738 2.164265 43 H 3.412935 3.873034 3.380688 2.164412 1.083997 44 H 2.882483 4.163742 5.136178 5.200533 4.240267 45 H 3.452426 4.429061 5.663145 6.124383 5.460151 46 H 3.367568 3.680200 4.790798 5.531024 5.330940 47 H 4.012793 4.696651 5.623362 5.983290 5.466162 48 H 2.673499 3.132149 3.900380 4.279688 3.954312 31 32 33 34 35 31 C 0.000000 32 H 5.775553 0.000000 33 H 2.918498 4.161348 0.000000 34 H 4.429143 5.322729 5.224693 0.000000 35 H 2.807562 7.023675 4.434988 3.507879 0.000000 36 H 7.769215 9.362558 8.085405 5.299427 5.189070 37 H 9.148491 9.518538 9.189994 5.771252 6.829694 38 H 11.056387 10.470116 10.978979 7.141299 8.951919 39 H 9.444662 8.328017 9.793665 5.016061 8.071494 40 H 7.104925 7.101493 7.730058 2.721074 5.608268 41 H 3.368811 4.893732 4.855948 3.167496 4.476385 42 H 3.388089 6.887812 5.069758 6.928297 6.006547 43 H 2.136604 7.009267 3.763633 6.552757 4.547801 44 H 2.961223 5.170634 2.562233 3.552893 2.465055 45 H 4.145722 4.701941 3.729905 2.412996 3.244251 46 H 4.338550 7.414347 6.378910 2.597468 3.061091 47 H 4.487433 8.574359 6.704210 3.875801 2.513100 48 H 3.169836 7.588500 5.746174 3.688539 2.477322 36 37 38 39 40 36 H 0.000000 37 H 2.232560 0.000000 38 H 4.673233 2.456271 0.000000 39 H 6.324843 4.958527 4.304464 0.000000 40 H 4.796085 4.300286 4.958159 2.473204 0.000000 41 H 8.242012 8.931728 10.242334 7.444899 5.496965 42 H 11.039177 12.288901 13.999087 11.668857 9.540648 43 H 9.616972 11.149776 13.137785 11.563055 9.230344 44 H 5.563071 6.821483 8.795608 8.042678 5.808677 45 H 4.831111 5.588383 7.306054 6.368908 4.284463 46 H 5.851455 6.835503 8.407570 6.369182 4.053394 47 H 5.452790 6.920813 8.816722 7.553294 5.193265 48 H 6.739221 8.086534 9.892285 8.071221 5.697120 41 42 43 44 45 41 H 0.000000 42 H 4.290830 0.000000 43 H 4.955526 2.523338 0.000000 44 H 4.625944 6.209263 4.701091 0.000000 45 H 4.470305 7.181661 6.132508 1.771730 0.000000 46 H 3.476567 6.492516 6.183358 4.678113 4.362450 47 H 4.835504 6.900022 6.074531 4.792765 4.918679 48 H 3.440948 5.180106 4.690098 4.427701 4.787108 46 47 48 46 H 0.000000 47 H 1.773307 0.000000 48 H 1.771677 1.770600 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): 0.2419950 0.0696856 0.0645652 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 3124.6378974135 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-12668.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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2726. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2508 556. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2726. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 1349 257. Error on total polarization charges = 0.00862 SCF Done: E(RM06L) = -1795.28593495 A.U. after 1 cycles NFock= 1 Conv=0.69D-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 0.13545994D+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= 5.6968, EpsInf= 2.3229) 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= 5.6968, EpsInf= 2.3229) 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= 6.26D+02 1.43D+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= 1.43D+02 2.05D+00. 144 vectors produced by pass 2 Test12= 4.98D-14 1.00D-09 XBig12= 2.82D+00 1.56D-01. 144 vectors produced by pass 3 Test12= 4.98D-14 1.00D-09 XBig12= 2.17D-02 7.61D-03. 144 vectors produced by pass 4 Test12= 4.98D-14 1.00D-09 XBig12= 4.26D-05 4.57D-04. 120 vectors produced by pass 5 Test12= 4.98D-14 1.00D-09 XBig12= 4.90D-08 1.69D-05. 26 vectors produced by pass 6 Test12= 4.98D-14 1.00D-09 XBig12= 3.57D-11 2.76D-07. 3 vectors produced by pass 7 Test12= 4.98D-14 1.00D-09 XBig12= 2.84D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 869 with 147 vectors. Isotropic polarizability for W= 0.000000 363.42 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 -- -88.59314 -24.54479 -24.53174 -18.99284 -14.28217 Alpha occ. eigenvalues -- -14.21580 -14.21437 -14.19643 -14.18585 -10.15819 Alpha occ. eigenvalues -- -10.15464 -10.15375 -10.14825 -10.12882 -10.12313 Alpha occ. eigenvalues -- -10.11929 -10.11559 -10.11198 -10.11036 -10.10815 Alpha occ. eigenvalues -- -10.10408 -10.10123 -10.09520 -10.09501 -10.09444 Alpha occ. eigenvalues -- -10.08908 -10.08674 -10.08574 -10.08404 -10.08012 Alpha occ. eigenvalues -- -10.06631 -7.94727 -5.85872 -5.85455 -5.85069 Alpha occ. eigenvalues -- -1.21479 -1.20538 -1.04499 -1.01491 -0.95242 Alpha occ. eigenvalues -- -0.87590 -0.87261 -0.84695 -0.84596 -0.81394 Alpha occ. eigenvalues -- -0.79689 -0.78562 -0.77113 -0.74764 -0.73746 Alpha occ. eigenvalues -- -0.72659 -0.70955 -0.70248 -0.64350 -0.63359 Alpha occ. eigenvalues -- -0.61583 -0.60029 -0.59742 -0.58937 -0.57471 Alpha occ. eigenvalues -- -0.56299 -0.55961 -0.53207 -0.52848 -0.51141 Alpha occ. eigenvalues -- -0.50532 -0.50073 -0.49214 -0.48226 -0.46813 Alpha occ. eigenvalues -- -0.45660 -0.44915 -0.44073 -0.43843 -0.43076 Alpha occ. eigenvalues -- -0.42891 -0.42162 -0.41874 -0.41231 -0.40626 Alpha occ. eigenvalues -- -0.40582 -0.40417 -0.39854 -0.39416 -0.39021 Alpha occ. eigenvalues -- -0.38116 -0.38015 -0.37701 -0.37293 -0.35587 Alpha occ. eigenvalues -- -0.35272 -0.35031 -0.34452 -0.33907 -0.33595 Alpha occ. eigenvalues -- -0.32961 -0.32877 -0.32659 -0.31635 -0.31298 Alpha occ. eigenvalues -- -0.30733 -0.30187 -0.28695 -0.27567 -0.26923 Alpha occ. eigenvalues -- -0.26446 -0.25931 -0.25547 -0.24964 -0.24874 Alpha occ. eigenvalues -- -0.23506 -0.22318 -0.21753 Alpha virt. eigenvalues -- -0.09226 -0.06445 -0.04865 -0.04502 -0.02844 Alpha virt. eigenvalues -- -0.02285 -0.01551 -0.00044 0.00202 0.02086 Alpha virt. eigenvalues -- 0.05712 0.06581 0.07248 0.08133 0.08813 Alpha virt. eigenvalues -- 0.09602 0.10479 0.11021 0.11062 0.11629 Alpha virt. eigenvalues -- 0.12479 0.12596 0.12930 0.13830 0.14458 Alpha virt. eigenvalues -- 0.14632 0.14834 0.15252 0.15801 0.15948 Alpha virt. eigenvalues -- 0.16894 0.17057 0.17333 0.18300 0.19268 Alpha virt. eigenvalues -- 0.20259 0.20356 0.20803 0.21335 0.21915 Alpha virt. eigenvalues -- 0.22965 0.23742 0.24546 0.24809 0.25697 Alpha virt. eigenvalues -- 0.26553 0.28045 0.28483 0.28578 0.30226 Alpha virt. eigenvalues -- 0.31146 0.31210 0.32078 0.33198 0.34430 Alpha virt. eigenvalues -- 0.36016 0.36754 0.37795 0.38210 0.39072 Alpha virt. eigenvalues -- 0.40525 0.41709 0.43304 0.43778 0.46603 Alpha virt. eigenvalues -- 0.47284 0.48118 0.48891 0.49450 0.50075 Alpha virt. eigenvalues -- 0.50182 0.50970 0.51563 0.51920 0.52700 Alpha virt. eigenvalues -- 0.53178 0.53716 0.54020 0.54412 0.54824 Alpha virt. eigenvalues -- 0.55293 0.55791 0.55908 0.56418 0.56895 Alpha virt. eigenvalues -- 0.57215 0.57502 0.58152 0.58309 0.58701 Alpha virt. eigenvalues -- 0.58954 0.59277 0.60096 0.60550 0.60831 Alpha virt. eigenvalues -- 0.61624 0.61753 0.63007 0.63671 0.63983 Alpha virt. eigenvalues -- 0.64550 0.64775 0.65073 0.65597 0.67498 Alpha virt. eigenvalues -- 0.67927 0.68283 0.69201 0.69872 0.70919 Alpha virt. eigenvalues -- 0.71354 0.71748 0.72900 0.73725 0.74348 Alpha virt. eigenvalues -- 0.74952 0.75383 0.76090 0.76331 0.77106 Alpha virt. eigenvalues -- 0.77380 0.77849 0.78177 0.78533 0.79455 Alpha virt. eigenvalues -- 0.79657 0.79878 0.80199 0.80714 0.81393 Alpha virt. eigenvalues -- 0.82328 0.82661 0.83012 0.83720 0.84269 Alpha virt. eigenvalues -- 0.84399 0.84804 0.85106 0.86176 0.86408 Alpha virt. eigenvalues -- 0.86711 0.87441 0.87575 0.87779 0.88943 Alpha virt. eigenvalues -- 0.90728 0.91236 0.91939 0.92637 0.93283 Alpha virt. eigenvalues -- 0.93810 0.94633 0.95044 0.96480 0.97850 Alpha virt. eigenvalues -- 0.98565 0.98941 1.00212 1.00996 1.01476 Alpha virt. eigenvalues -- 1.02552 1.03871 1.04346 1.06452 1.08940 Alpha virt. eigenvalues -- 1.09415 1.10004 1.11159 1.11742 1.12329 Alpha virt. eigenvalues -- 1.13155 1.13508 1.15703 1.16397 1.17563 Alpha virt. eigenvalues -- 1.18103 1.18306 1.19514 1.19719 1.20344 Alpha virt. eigenvalues -- 1.21091 1.21932 1.23789 1.25117 1.25579 Alpha virt. eigenvalues -- 1.26268 1.27554 1.27822 1.28985 1.29842 Alpha virt. eigenvalues -- 1.30304 1.31657 1.32088 1.33014 1.33195 Alpha virt. eigenvalues -- 1.33599 1.33756 1.34227 1.34981 1.35130 Alpha virt. eigenvalues -- 1.36002 1.37288 1.37645 1.38804 1.39275 Alpha virt. eigenvalues -- 1.41078 1.41477 1.43077 1.43606 1.45415 Alpha virt. eigenvalues -- 1.45780 1.46407 1.47243 1.47953 1.48960 Alpha virt. eigenvalues -- 1.50605 1.51259 1.51936 1.53845 1.54963 Alpha virt. eigenvalues -- 1.56167 1.56896 1.57841 1.60751 1.61296 Alpha virt. eigenvalues -- 1.62787 1.63997 1.65432 1.66807 1.68154 Alpha virt. eigenvalues -- 1.68887 1.72555 1.72916 1.73506 1.74110 Alpha virt. eigenvalues -- 1.74567 1.75380 1.75795 1.77488 1.77943 Alpha virt. eigenvalues -- 1.78434 1.79318 1.79998 1.80995 1.81262 Alpha virt. eigenvalues -- 1.81666 1.82062 1.82747 1.84313 1.85081 Alpha virt. eigenvalues -- 1.85744 1.86119 1.86273 1.88329 1.88588 Alpha virt. eigenvalues -- 1.89963 1.90279 1.90654 1.91492 1.91639 Alpha virt. eigenvalues -- 1.91811 1.91930 1.92626 1.93383 1.94312 Alpha virt. eigenvalues -- 1.95006 1.95742 1.96280 1.96453 1.97139 Alpha virt. eigenvalues -- 1.97455 1.99708 2.00584 2.01312 2.02703 Alpha virt. eigenvalues -- 2.03637 2.04361 2.04836 2.06089 2.06991 Alpha virt. eigenvalues -- 2.07644 2.08136 2.08400 2.09530 2.10601 Alpha virt. eigenvalues -- 2.10674 2.11144 2.13468 2.14553 2.15143 Alpha virt. eigenvalues -- 2.17515 2.17558 2.20802 2.22130 2.23074 Alpha virt. eigenvalues -- 2.24101 2.24160 2.25109 2.26113 2.26500 Alpha virt. eigenvalues -- 2.26956 2.28169 2.28415 2.29706 2.30016 Alpha virt. eigenvalues -- 2.30346 2.32127 2.32693 2.33271 2.33750 Alpha virt. eigenvalues -- 2.35203 2.36455 2.36589 2.37577 2.38136 Alpha virt. eigenvalues -- 2.39637 2.40050 2.41112 2.41516 2.41622 Alpha virt. eigenvalues -- 2.42415 2.44277 2.45236 2.46593 2.47216 Alpha virt. eigenvalues -- 2.47787 2.49077 2.49687 2.50303 2.51955 Alpha virt. eigenvalues -- 2.52394 2.53671 2.54873 2.55386 2.56454 Alpha virt. eigenvalues -- 2.56932 2.58119 2.58335 2.59685 2.60595 Alpha virt. eigenvalues -- 2.61190 2.61730 2.63314 2.63567 2.64107 Alpha virt. eigenvalues -- 2.65996 2.66245 2.66509 2.67390 2.68011 Alpha virt. eigenvalues -- 2.69060 2.70584 2.71198 2.72185 2.73327 Alpha virt. eigenvalues -- 2.74816 2.75723 2.77088 2.78033 2.79078 Alpha virt. eigenvalues -- 2.80711 2.81855 2.83502 2.83762 2.85196 Alpha virt. eigenvalues -- 2.85472 2.86133 2.87344 2.89906 2.91865 Alpha virt. eigenvalues -- 2.92753 2.94378 2.95984 2.97496 2.98826 Alpha virt. eigenvalues -- 3.00891 3.01509 3.06161 3.07758 3.09025 Alpha virt. eigenvalues -- 3.10381 3.11028 3.11708 3.12810 3.16204 Alpha virt. eigenvalues -- 3.19597 3.22448 3.23460 3.24680 3.26452 Alpha virt. eigenvalues -- 3.30706 3.30849 3.31284 3.34594 3.37972 Alpha virt. eigenvalues -- 3.40893 3.42602 3.44057 3.46347 3.49109 Alpha virt. eigenvalues -- 3.49923 3.51470 3.51846 3.52252 3.54236 Alpha virt. eigenvalues -- 3.57465 3.58310 3.66615 3.81417 3.86143 Alpha virt. eigenvalues -- 3.87582 4.02296 4.12938 4.14191 4.15929 Alpha virt. eigenvalues -- 4.17481 4.18854 4.21220 4.21838 4.22839 Alpha virt. eigenvalues -- 4.26406 4.27293 4.34271 4.35003 4.39323 Alpha virt. eigenvalues -- 4.40992 4.45442 4.49548 4.51035 4.52116 Alpha virt. eigenvalues -- 4.53253 4.57174 4.61113 4.72003 4.73378 Alpha virt. eigenvalues -- 4.76667 4.85820 4.93520 5.00132 5.33650 Alpha virt. eigenvalues -- 5.82486 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.325827 -0.000061 0.000000 -0.000373 -0.000036 -0.000000 2 F -0.000061 9.168882 0.000000 0.000018 -0.001002 -0.000004 3 F 0.000000 0.000000 9.146125 0.000000 -0.000000 0.000000 4 O -0.000373 0.000018 0.000000 8.277590 -0.001815 0.003763 5 N -0.000036 -0.001002 -0.000000 -0.001815 6.748373 0.272793 6 N -0.000000 -0.000004 0.000000 0.003763 0.272793 6.830673 7 N 0.000000 0.000016 -0.000000 0.000000 -0.084315 -0.067824 8 N -0.077642 -0.000000 0.000000 -0.013284 0.000046 -0.000007 9 N -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 10 C -0.000000 -0.000001 -0.000000 0.000166 -0.117759 0.453926 11 C -0.000000 -0.000488 -0.000000 -0.000000 0.366894 -0.105606 12 C 0.000457 -0.000944 0.000000 -0.052721 0.245425 -0.049111 13 C 0.001591 -0.000307 -0.000033 0.213619 -0.048820 -0.001472 14 C -0.059813 -0.006296 0.000000 -0.047288 0.003105 0.000067 15 C 0.001452 -0.000003 -0.000000 -0.004038 -0.000084 0.000000 16 C 0.293189 0.000191 -0.000000 -0.007306 0.000111 -0.000012 17 C 0.306013 -0.000000 0.000000 -0.000034 -0.000000 0.000000 18 C -0.085876 0.000000 -0.000000 0.000365 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-0.000000 -0.000000 -0.000020 0.000000 36 H 0.000560 0.000001 0.000000 -0.000003 0.000000 -0.000000 37 H 0.536903 -0.003832 0.000017 -0.000149 0.000000 -0.000000 38 H -0.003832 0.503299 -0.000138 0.000016 -0.000000 0.000000 39 H 0.000017 -0.000138 0.502760 -0.003747 0.000000 -0.000000 40 H -0.000149 0.000016 -0.003747 0.523035 0.000000 0.000000 41 H 0.000000 -0.000000 0.000000 0.000000 0.493096 -0.000133 42 H -0.000000 0.000000 -0.000000 0.000000 -0.000133 0.500365 43 H -0.000000 -0.000000 -0.000000 -0.000000 0.000012 -0.004089 44 H -0.000000 0.000000 0.000000 -0.000000 -0.000018 0.000000 45 H -0.000000 0.000000 0.000000 0.000004 -0.000015 0.000000 46 H -0.000000 -0.000000 -0.000000 0.000042 0.000043 -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 -0.000020 0.000000 43 44 45 46 47 48 1 S 0.000000 0.000217 -0.001122 0.000071 0.001185 -0.000207 2 F -0.000318 0.007642 0.000165 -0.000004 -0.000001 0.000031 3 F -0.000020 -0.000000 -0.000000 0.000000 0.000000 -0.000000 4 O 0.000000 0.003344 -0.003236 0.010736 0.000193 -0.000014 5 N -0.000000 -0.034439 -0.031526 -0.000002 0.000001 0.000000 6 N 0.000000 0.003313 0.001552 -0.000000 0.000000 -0.000000 7 N -0.000000 0.000209 -0.000206 0.000000 0.000000 -0.000000 8 N 0.000000 0.000186 0.001971 0.003804 -0.000064 0.000067 9 N 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 10 C -0.000000 -0.000290 -0.000043 -0.000000 -0.000000 -0.000000 11 C -0.000013 -0.002388 0.003317 -0.000000 0.000000 0.000001 12 C 0.000004 0.375727 0.378978 0.000359 -0.000054 0.000032 13 C -0.000125 -0.033704 -0.035122 -0.006820 0.004461 -0.007460 14 C 0.000001 0.000376 -0.005997 -0.034519 -0.030974 -0.031235 15 C 0.000001 -0.000079 -0.000101 0.388925 0.388704 0.385704 16 C -0.000000 0.000863 0.002703 -0.008787 -0.003977 0.005604 17 C 0.000000 -0.000004 -0.000000 0.000001 -0.000058 0.000001 18 C -0.000000 -0.000022 0.000571 0.000022 -0.000016 0.000001 19 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 20 C -0.000000 -0.000001 -0.000037 -0.000006 -0.000000 -0.000000 21 C -0.000000 -0.000000 -0.000002 -0.000000 -0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 24 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 25 C 0.000000 0.000000 -0.000001 -0.000002 0.000000 0.000000 26 C 0.003534 -0.004271 0.005046 -0.001362 -0.000025 0.007431 27 C 0.000362 -0.000247 -0.000035 0.000410 0.000022 -0.000007 28 C 0.001680 0.000002 0.000001 -0.000002 0.000001 -0.000067 29 C -0.022398 -0.000007 -0.000000 -0.000000 -0.000000 -0.000021 30 C 0.368221 0.000210 0.000001 0.000002 0.000000 -0.000065 31 C -0.029803 0.000810 0.000073 0.000021 0.000044 0.000573 32 H -0.000000 0.000006 -0.000010 -0.000000 -0.000000 -0.000000 33 H 0.000038 0.000425 -0.000098 0.000000 0.000000 0.000000 34 H -0.000000 0.000077 0.002825 -0.000146 -0.000059 -0.000013 35 H 0.000005 0.000128 0.000211 0.004849 -0.003408 -0.003789 36 H 0.000000 0.000000 -0.000002 -0.000000 0.000000 -0.000000 37 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 -0.000000 0.000004 0.000042 0.000000 -0.000000 41 H 0.000012 -0.000018 -0.000015 0.000043 0.000002 -0.000020 42 H -0.004089 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.497959 -0.000001 -0.000000 0.000000 0.000000 -0.000001 44 H -0.000001 0.541052 -0.022567 -0.000016 -0.000007 -0.000004 45 H -0.000000 -0.022567 0.537003 -0.000002 0.000001 -0.000002 46 H 0.000000 -0.000016 -0.000002 0.550574 -0.027084 -0.026843 47 H 0.000000 -0.000007 0.000001 -0.027084 0.552085 -0.026314 48 H -0.000001 -0.000004 -0.000002 -0.026843 -0.026314 0.554837 Mulliken charges: 1 1 S 0.326330 2 F -0.338208 3 F -0.334549 4 O -0.620658 5 N -0.270831 6 N -0.298864 7 N -0.519464 8 N -0.544399 9 N -0.522024 10 C 0.188731 11 C 0.250368 12 C -0.087718 13 C 0.301402 14 C -0.146782 15 C -0.370587 16 C 0.073773 17 C -0.416031 18 C 0.308454 19 C 0.271263 20 C 0.071382 21 C -0.161885 22 C -0.136805 23 C 0.059680 24 C -0.132585 25 C -0.147822 26 C -0.033435 27 C -0.216408 28 C 0.422137 29 C -0.213447 30 C -0.206610 31 C 0.367401 32 H 0.167884 33 H 0.185975 34 H 0.362315 35 H 0.147391 36 H 0.209734 37 H 0.155238 38 H 0.183504 39 H 0.183921 40 H 0.164438 41 H 0.188249 42 H 0.182543 43 H 0.184952 44 H 0.163479 45 H 0.165704 46 H 0.145738 47 H 0.145344 48 H 0.141784 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.326330 2 F -0.338208 3 F -0.334549 4 O -0.258343 5 N -0.270831 6 N -0.298864 7 N -0.519464 8 N -0.544399 9 N -0.522024 10 C 0.356615 11 C 0.436343 12 C 0.241465 13 C 0.301402 14 C 0.000609 15 C 0.062280 16 C 0.073773 17 C -0.206297 18 C 0.308454 19 C 0.271263 20 C 0.071382 21 C -0.006647 22 C 0.046699 23 C 0.059680 24 C 0.051336 25 C 0.016616 26 C -0.033435 27 C -0.028159 28 C 0.422137 29 C -0.030904 30 C -0.021658 31 C 0.367401 APT charges: 1 1 S -0.172784 2 F -0.638296 3 F -0.663580 4 O -0.878096 5 N -0.294524 6 N -0.297030 7 N -0.601014 8 N -0.709774 9 N -0.600122 10 C 0.290237 11 C 0.371455 12 C 0.306856 13 C 0.652441 14 C 0.007504 15 C 0.011037 16 C 0.473289 17 C -0.058472 18 C 0.157283 19 C 0.514855 20 C 0.366777 21 C -0.196350 22 C 0.100680 23 C -0.179583 24 C 0.121389 25 C -0.206935 26 C -0.010763 27 C -0.150415 28 C 0.709857 29 C -0.094968 30 C -0.030521 31 C 0.516352 32 H 0.047790 33 H 0.090870 34 H 0.498119 35 H -0.002793 36 H 0.112425 37 H 0.040724 38 H 0.044175 39 H 0.044182 40 H 0.073027 41 H 0.125016 42 H 0.064170 43 H 0.064844 44 H 0.014586 45 H -0.016531 46 H 0.019379 47 H -0.017821 48 H -0.018945 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.172784 2 F -0.638296 3 F -0.663580 4 O -0.379977 5 N -0.294524 6 N -0.297030 7 N -0.601014 8 N -0.709774 9 N -0.600122 10 C 0.338026 11 C 0.462325 12 C 0.304911 13 C 0.652441 14 C 0.004711 15 C -0.006350 16 C 0.473289 17 C 0.053953 18 C 0.157283 19 C 0.514855 20 C 0.366777 21 C -0.155625 22 C 0.144855 23 C -0.179583 24 C 0.165570 25 C -0.133908 26 C -0.010763 27 C -0.025400 28 C 0.709857 29 C -0.030798 30 C 0.034323 31 C 0.516352 Electronic spatial extent (au): = 100250.5131 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.2218 Y= 0.7347 Z= -2.1677 Tot= 10.4749 Quadrupole moment (field-independent basis, Debye-Ang): XX= -194.5362 YY= -197.7044 ZZ= -224.7019 XY= -81.6319 XZ= -79.1806 YZ= 7.0468 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.1113 YY= 7.9431 ZZ= -19.0544 XY= -81.6319 XZ= -79.1806 YZ= 7.0468 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -258.9726 YYY= -5170.8857 ZZZ= -3848.0260 XYY= -852.1984 XXY= -1607.1971 XXZ= -1171.1671 XZZ= -906.0454 YZZ= -1430.3569 YYZ= -1050.6853 XYZ= -474.5203 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3613.6272 YYYY= -95744.3150 ZZZZ= -58717.8644 XXXY= -1809.1583 XXXZ= -2336.4289 YYYX= -10118.8896 YYYZ= -25301.5845 ZZZX= -11319.9937 ZZZY= -22581.9431 XXYY= -15330.4262 XXZZ= -10457.1122 YYZZ= -20392.9964 XXYZ= -8027.9566 YYXZ= -4157.7196 ZZXY= -4702.0000 N-N= 3.124637897413D+03 E-N=-1.045152643355D+04 KE= 1.783680919219D+03 Exact polarizability: 394.041 -82.560 272.248 36.528-110.747 423.965 Approx polarizability: 623.883-158.644 385.399 38.586-147.131 580.033 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -8.0273 -0.0015 -0.0010 -0.0008 3.2720 5.0310 Low frequencies --- 14.6711 25.7971 27.8466 Diagonal vibrational polarizability: 98.3996500 95.1585574 92.8361527 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 14.6076 25.7890 27.8346 Red. masses -- 8.2107 5.6726 7.2772 Frc consts -- 0.0010 0.0022 0.0033 IR Inten -- 0.4124 0.2087 0.7786 Atom AN X Y Z X Y Z X Y Z 1 16 -0.08 -0.15 -0.07 0.02 0.06 0.01 -0.04 0.02 0.01 2 9 0.02 0.08 0.08 -0.08 -0.09 -0.02 -0.01 0.02 -0.10 3 9 -0.08 0.04 -0.04 0.08 0.19 0.05 0.02 -0.19 0.04 4 8 -0.04 -0.07 -0.06 -0.03 -0.04 -0.03 -0.04 0.07 0.07 5 7 0.09 -0.09 0.04 -0.01 -0.07 0.01 -0.04 0.03 0.06 6 7 0.08 -0.17 0.02 -0.03 -0.09 0.08 -0.10 0.04 0.28 7 7 0.17 -0.13 0.07 0.05 -0.11 0.03 0.11 -0.03 0.15 8 7 -0.02 0.02 -0.02 -0.03 -0.06 -0.04 -0.04 0.03 -0.02 9 7 0.08 0.25 0.05 0.03 0.07 -0.00 0.12 0.05 -0.15 10 6 0.13 -0.18 0.05 0.01 -0.11 0.08 -0.00 -0.00 0.32 11 6 0.14 -0.07 0.07 0.04 -0.09 -0.01 0.09 -0.01 -0.01 12 6 0.05 -0.05 0.02 -0.04 -0.06 -0.02 -0.09 0.07 -0.01 13 6 -0.01 -0.02 -0.01 -0.03 -0.05 -0.03 -0.05 0.05 0.01 14 6 -0.04 0.02 -0.02 -0.02 -0.06 -0.03 -0.05 0.04 -0.00 15 6 -0.09 0.04 -0.05 0.00 -0.07 -0.03 -0.03 0.04 -0.00 16 6 -0.04 -0.02 -0.03 -0.02 -0.04 -0.03 -0.05 0.03 -0.00 17 6 -0.08 -0.14 -0.07 0.03 0.09 0.02 -0.02 0.01 0.00 18 6 -0.04 -0.05 -0.04 0.00 0.01 -0.01 -0.03 0.02 -0.02 19 6 0.05 0.19 0.03 0.02 0.05 -0.01 0.09 0.04 -0.12 20 6 -0.02 0.00 -0.02 0.00 0.02 -0.01 -0.00 0.01 -0.04 21 6 -0.05 -0.05 -0.04 0.09 0.19 0.03 0.03 -0.00 -0.03 22 6 -0.03 0.01 -0.02 0.09 0.20 0.03 0.06 0.00 -0.06 23 6 0.03 0.12 0.01 0.01 0.04 -0.01 0.05 0.03 -0.09 24 6 0.06 0.18 0.03 -0.07 -0.14 -0.05 0.02 0.04 -0.10 25 6 0.03 0.12 0.01 -0.08 -0.15 -0.05 -0.01 0.03 -0.07 26 6 -0.02 0.02 0.00 -0.03 -0.02 -0.02 -0.01 0.00 -0.00 27 6 -0.05 0.01 -0.03 0.01 0.06 0.00 -0.00 -0.05 0.03 28 6 -0.05 0.05 -0.01 0.04 0.11 0.03 0.02 -0.13 0.01 29 6 -0.03 0.10 0.03 0.02 0.09 0.03 0.03 -0.15 -0.05 30 6 -0.01 0.11 0.06 -0.02 0.02 0.01 0.03 -0.09 -0.09 31 6 -0.00 0.07 0.04 -0.04 -0.03 -0.01 0.00 -0.02 -0.06 32 1 0.14 -0.23 0.04 0.00 -0.12 0.12 -0.02 -0.00 0.47 33 1 0.16 -0.02 0.09 0.06 -0.08 -0.06 0.15 -0.02 -0.17 34 1 -0.02 -0.06 -0.05 -0.02 -0.05 -0.04 -0.07 0.07 0.06 35 1 -0.02 0.05 0.01 -0.03 -0.08 -0.04 -0.05 0.04 -0.01 36 1 -0.09 -0.20 -0.09 0.05 0.14 0.04 -0.01 0.01 0.01 37 1 -0.10 -0.14 -0.06 0.15 0.33 0.05 0.03 -0.02 -0.01 38 1 -0.06 -0.03 -0.03 0.16 0.34 0.06 0.08 -0.01 -0.05 39 1 0.10 0.26 0.05 -0.13 -0.27 -0.08 0.02 0.06 -0.12 40 1 0.06 0.16 0.02 -0.15 -0.28 -0.08 -0.03 0.04 -0.08 41 1 -0.06 -0.03 -0.06 0.03 0.07 0.00 -0.02 -0.04 0.08 42 1 -0.04 0.13 0.04 0.04 0.14 0.05 0.05 -0.21 -0.07 43 1 0.01 0.14 0.09 -0.04 0.00 0.01 0.04 -0.11 -0.14 44 1 0.07 -0.01 0.04 -0.03 -0.04 -0.04 -0.07 0.10 -0.10 45 1 0.04 -0.09 0.01 -0.07 -0.06 -0.01 -0.18 0.08 0.01 46 1 -0.11 0.01 -0.09 -0.00 -0.06 -0.00 -0.01 0.06 -0.01 47 1 -0.11 0.07 -0.06 -0.00 -0.07 -0.04 -0.02 0.02 0.00 48 1 -0.10 0.07 -0.05 0.03 -0.07 -0.03 -0.05 0.05 -0.00 4 5 6 A A A Frequencies -- 30.3465 33.7416 43.2372 Red. masses -- 6.8427 7.0079 6.2530 Frc consts -- 0.0037 0.0047 0.0069 IR Inten -- 0.4589 2.0419 0.3142 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.02 -0.06 0.07 0.00 -0.03 0.07 0.22 0.03 2 9 0.11 0.11 0.09 -0.09 -0.07 -0.01 0.02 -0.03 0.03 3 9 -0.16 -0.17 -0.14 -0.12 0.08 -0.12 -0.01 0.01 -0.03 4 8 0.05 -0.01 -0.03 0.07 0.08 -0.06 0.00 -0.09 -0.05 5 7 0.00 -0.01 0.06 0.03 0.01 0.00 -0.03 -0.08 0.03 6 7 0.02 0.01 0.01 -0.01 0.03 0.17 -0.02 -0.07 -0.01 7 7 -0.09 0.12 0.20 0.14 -0.05 0.04 -0.09 0.02 0.14 8 7 0.02 -0.04 -0.04 0.08 0.02 0.00 -0.05 -0.11 -0.05 9 7 -0.04 0.06 0.06 -0.15 -0.12 0.12 0.04 0.08 -0.02 10 6 -0.04 0.09 0.09 0.05 -0.00 0.19 -0.05 -0.02 0.06 11 6 -0.06 0.06 0.18 0.12 -0.04 -0.08 -0.07 -0.02 0.12 12 6 0.04 -0.05 0.03 -0.00 0.03 -0.05 -0.00 -0.11 0.00 13 6 0.05 -0.01 -0.01 0.03 0.03 -0.04 0.00 -0.08 -0.03 14 6 0.05 -0.03 -0.05 0.07 -0.03 -0.02 0.00 -0.09 -0.05 15 6 0.07 -0.01 -0.06 0.13 -0.05 0.00 0.03 -0.11 -0.02 16 6 0.03 -0.04 -0.05 0.08 -0.01 -0.02 -0.01 -0.04 -0.04 17 6 0.02 -0.01 -0.05 0.06 0.03 -0.02 0.05 0.21 0.03 18 6 0.01 -0.02 -0.04 0.07 0.03 0.00 -0.01 0.02 -0.01 19 6 -0.03 0.04 0.04 -0.10 -0.08 0.10 0.02 0.05 -0.02 20 6 0.00 -0.01 -0.03 0.04 0.03 0.03 -0.02 -0.00 -0.02 21 6 0.05 0.15 0.00 -0.02 -0.02 0.01 -0.08 -0.14 -0.05 22 6 0.04 0.16 0.03 -0.07 -0.05 0.03 -0.07 -0.13 -0.05 23 6 -0.02 0.02 0.02 -0.04 -0.03 0.07 0.00 0.02 -0.02 24 6 -0.07 -0.14 -0.01 0.03 0.03 0.10 0.05 0.15 0.01 25 6 -0.06 -0.15 -0.03 0.07 0.06 0.07 0.04 0.13 0.01 26 6 0.04 0.01 -0.00 -0.03 0.03 -0.05 0.01 -0.05 -0.02 27 6 -0.03 -0.06 -0.06 -0.04 0.07 -0.08 -0.00 -0.04 -0.03 28 6 -0.08 -0.08 -0.07 -0.11 0.05 -0.09 0.00 0.00 -0.02 29 6 -0.06 -0.03 -0.03 -0.17 -0.01 -0.08 0.01 0.03 0.01 30 6 0.01 0.04 0.03 -0.16 -0.05 -0.05 0.02 0.02 0.03 31 6 0.05 0.06 0.04 -0.09 -0.03 -0.03 0.02 -0.02 0.01 32 1 -0.04 0.12 0.07 0.04 0.00 0.31 -0.06 0.00 0.05 33 1 -0.09 0.07 0.24 0.17 -0.06 -0.21 -0.09 -0.02 0.17 34 1 0.06 -0.04 -0.04 0.11 0.09 -0.05 -0.01 -0.12 -0.07 35 1 0.05 -0.02 -0.05 0.04 -0.08 -0.04 0.00 -0.09 -0.08 36 1 0.01 -0.00 -0.05 0.05 0.04 -0.02 0.09 0.36 0.08 37 1 0.10 0.27 0.01 -0.05 -0.04 -0.03 -0.14 -0.27 -0.06 38 1 0.08 0.29 0.05 -0.12 -0.09 0.01 -0.12 -0.24 -0.07 39 1 -0.11 -0.25 -0.02 0.05 0.05 0.13 0.10 0.26 0.03 40 1 -0.10 -0.27 -0.06 0.13 0.11 0.09 0.09 0.23 0.03 41 1 -0.06 -0.11 -0.10 0.01 0.11 -0.09 -0.01 -0.06 -0.06 42 1 -0.10 -0.05 -0.04 -0.23 -0.03 -0.09 0.02 0.06 0.02 43 1 0.03 0.08 0.07 -0.21 -0.10 -0.03 0.03 0.05 0.05 44 1 0.02 -0.08 0.08 0.01 0.04 -0.09 -0.01 -0.13 0.03 45 1 0.07 -0.09 0.01 -0.05 0.03 -0.04 0.01 -0.14 -0.01 46 1 0.07 -0.01 -0.05 0.15 -0.01 0.02 0.01 -0.11 0.03 47 1 0.07 -0.02 -0.08 0.15 -0.08 0.01 0.02 -0.09 -0.05 48 1 0.09 -0.00 -0.06 0.13 -0.07 -0.00 0.09 -0.13 -0.03 7 8 9 A A A Frequencies -- 60.6774 79.0117 79.2562 Red. masses -- 9.2386 6.5291 5.9922 Frc consts -- 0.0200 0.0240 0.0222 IR Inten -- 2.4359 0.5980 0.3326 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.12 0.04 0.04 -0.00 0.02 -0.04 0.01 -0.09 2 9 -0.02 0.01 0.01 0.06 0.15 0.02 0.04 -0.01 0.13 3 9 -0.03 0.01 -0.00 -0.05 -0.11 -0.01 -0.06 -0.01 -0.01 4 8 0.03 0.08 0.04 -0.03 0.04 0.01 0.09 0.05 0.08 5 7 0.03 0.07 -0.01 -0.11 0.01 0.00 -0.00 0.01 0.06 6 7 0.02 0.09 0.04 -0.14 0.06 0.14 0.00 0.04 0.06 7 7 0.06 -0.01 -0.13 -0.03 -0.15 -0.20 0.00 -0.10 -0.16 8 7 -0.02 -0.13 -0.03 0.01 -0.06 -0.04 -0.03 0.01 0.03 9 7 0.13 0.37 0.16 -0.06 -0.03 0.10 0.09 -0.01 -0.21 10 6 0.04 0.04 -0.04 -0.09 -0.04 0.02 0.00 -0.03 -0.07 11 6 0.05 0.01 -0.11 -0.04 -0.12 -0.20 -0.00 -0.07 -0.07 12 6 0.02 0.08 0.01 -0.10 -0.00 -0.01 0.02 -0.01 0.08 13 6 0.02 0.07 0.03 -0.05 -0.00 -0.01 0.06 0.00 0.06 14 6 0.04 0.05 0.03 -0.03 -0.05 -0.02 0.09 -0.06 -0.02 15 6 0.04 0.07 0.00 0.01 -0.04 -0.04 0.27 -0.11 0.04 16 6 0.03 0.01 0.01 0.00 -0.06 -0.02 -0.01 -0.01 -0.02 17 6 -0.01 -0.05 -0.01 0.07 0.01 0.01 -0.09 0.05 -0.03 18 6 -0.04 -0.16 -0.04 0.05 -0.02 -0.02 -0.08 0.04 0.02 19 6 0.04 0.13 0.08 -0.01 -0.01 0.06 0.02 0.02 -0.11 20 6 -0.09 -0.24 -0.05 0.06 -0.01 -0.01 -0.08 0.05 0.02 21 6 -0.10 -0.22 -0.05 0.04 -0.00 -0.02 -0.05 0.03 0.03 22 6 -0.08 -0.15 -0.02 0.02 -0.00 0.00 -0.02 0.02 -0.00 23 6 -0.04 -0.09 0.01 0.03 -0.00 0.02 -0.04 0.04 -0.05 24 6 -0.07 -0.18 -0.01 0.06 0.00 0.03 -0.07 0.05 -0.05 25 6 -0.09 -0.26 -0.04 0.07 -0.00 0.01 -0.09 0.06 -0.02 26 6 0.01 0.05 0.02 -0.04 0.01 -0.01 0.05 0.02 0.07 27 6 0.01 0.05 0.02 -0.07 -0.07 -0.02 0.03 0.02 0.04 28 6 -0.03 0.01 0.00 -0.00 -0.01 0.01 -0.03 -0.00 0.03 29 6 -0.06 -0.04 -0.02 0.12 0.16 0.06 -0.06 -0.02 0.05 30 6 -0.06 -0.04 -0.01 0.15 0.22 0.06 -0.04 -0.02 0.09 31 6 -0.02 0.00 0.01 0.05 0.12 0.02 0.02 -0.00 0.09 32 1 0.04 0.04 -0.03 -0.10 -0.02 0.09 0.01 -0.03 -0.10 33 1 0.07 -0.02 -0.16 -0.01 -0.17 -0.33 -0.00 -0.11 -0.10 34 1 0.02 0.03 0.01 -0.04 0.01 -0.01 0.09 0.04 0.07 35 1 0.03 0.05 0.04 -0.04 -0.06 -0.02 0.08 -0.13 -0.13 36 1 -0.01 -0.03 -0.02 0.09 0.05 0.03 -0.12 0.07 -0.05 37 1 -0.11 -0.24 -0.07 0.03 -0.01 -0.03 -0.05 0.02 0.05 38 1 -0.07 -0.10 -0.02 -0.00 -0.00 -0.01 0.00 0.01 0.00 39 1 -0.05 -0.16 0.01 0.06 0.00 0.05 -0.08 0.06 -0.08 40 1 -0.09 -0.29 -0.05 0.09 -0.00 0.02 -0.12 0.07 -0.02 41 1 0.03 0.08 0.03 -0.15 -0.17 -0.05 0.05 0.03 0.02 42 1 -0.09 -0.08 -0.03 0.19 0.23 0.09 -0.11 -0.04 0.04 43 1 -0.09 -0.08 -0.02 0.23 0.33 0.10 -0.06 -0.04 0.10 44 1 0.02 0.08 0.00 -0.11 -0.02 -0.01 0.00 -0.04 0.10 45 1 0.02 0.10 0.02 -0.10 -0.00 -0.01 0.04 -0.02 0.07 46 1 0.06 0.08 -0.02 0.04 -0.00 -0.05 0.27 -0.06 0.19 47 1 0.06 0.05 0.01 0.04 -0.07 -0.04 0.28 -0.14 -0.05 48 1 0.02 0.09 0.01 -0.01 -0.02 -0.03 0.40 -0.16 0.03 10 11 12 A A A Frequencies -- 96.0878 108.9303 138.5055 Red. masses -- 5.4238 4.7607 5.9897 Frc consts -- 0.0295 0.0333 0.0677 IR Inten -- 0.4557 0.3670 5.0522 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 -0.02 0.01 -0.01 -0.02 0.01 0.06 0.00 -0.05 2 9 0.03 -0.05 0.02 -0.05 0.03 -0.11 0.02 0.05 -0.04 3 9 -0.01 0.05 -0.09 -0.01 -0.04 -0.02 0.01 0.01 -0.02 4 8 0.02 -0.11 -0.08 0.00 0.11 -0.00 0.00 0.02 -0.03 5 7 0.07 -0.02 -0.11 -0.04 0.02 -0.05 -0.04 0.01 0.05 6 7 0.04 0.14 0.08 -0.04 -0.12 -0.12 -0.04 -0.02 0.02 7 7 -0.02 0.09 0.01 0.06 0.03 0.10 -0.02 -0.04 -0.02 8 7 -0.01 0.06 0.08 0.02 0.05 0.06 0.04 -0.10 0.01 9 7 0.11 0.03 -0.09 0.11 0.04 -0.04 0.26 -0.09 -0.24 10 6 -0.01 0.21 0.14 0.02 -0.11 -0.03 -0.03 -0.04 -0.02 11 6 0.03 -0.05 -0.14 0.02 0.11 0.08 -0.03 -0.01 0.02 12 6 0.10 -0.05 -0.08 -0.09 0.07 -0.08 -0.03 -0.01 0.01 13 6 0.03 -0.08 -0.05 -0.05 0.04 -0.04 0.00 0.02 -0.02 14 6 0.00 -0.01 0.04 0.02 -0.05 0.01 0.01 0.01 -0.01 15 6 -0.09 -0.06 0.11 0.16 -0.14 0.13 -0.11 0.14 -0.17 16 6 0.00 0.04 0.06 0.02 0.02 0.04 0.06 -0.08 -0.02 17 6 -0.06 -0.03 0.03 -0.02 -0.01 0.03 0.02 0.02 -0.01 18 6 -0.04 0.02 0.06 -0.00 0.02 0.05 0.01 -0.03 0.02 19 6 0.03 0.00 -0.02 0.03 -0.01 0.01 0.02 -0.02 0.06 20 6 -0.06 -0.01 0.06 -0.02 -0.01 0.05 -0.04 -0.01 0.10 21 6 -0.04 -0.02 0.06 -0.02 -0.03 0.05 -0.07 0.01 0.10 22 6 -0.02 -0.03 0.04 -0.02 -0.05 0.04 -0.09 0.02 0.14 23 6 -0.03 -0.03 0.02 -0.02 -0.05 0.03 -0.08 0.01 0.18 24 6 -0.06 -0.03 0.01 -0.04 -0.06 0.03 -0.05 -0.00 0.18 25 6 -0.07 -0.02 0.03 -0.04 -0.04 0.04 -0.03 -0.02 0.15 26 6 -0.00 -0.09 -0.06 -0.06 0.01 -0.06 0.01 0.04 -0.02 27 6 -0.02 -0.08 -0.09 -0.06 -0.02 -0.05 0.02 0.04 -0.02 28 6 0.01 0.02 -0.05 -0.00 0.01 -0.03 0.01 0.01 -0.03 29 6 0.05 0.11 0.01 0.07 0.10 -0.02 -0.01 -0.02 -0.05 30 6 0.05 0.08 0.03 0.07 0.11 -0.04 -0.00 -0.01 -0.05 31 6 0.02 -0.03 -0.01 -0.01 0.05 -0.07 0.01 0.03 -0.03 32 1 -0.04 0.34 0.29 0.03 -0.21 -0.06 -0.02 -0.06 -0.04 33 1 0.04 -0.16 -0.28 0.04 0.22 0.15 -0.03 -0.00 0.03 34 1 0.04 -0.07 -0.06 0.04 0.15 0.02 0.02 0.01 -0.04 35 1 0.03 0.01 0.03 -0.03 -0.14 -0.06 0.01 0.06 0.11 36 1 -0.09 -0.07 0.01 -0.04 -0.04 0.01 0.00 0.08 -0.01 37 1 -0.03 -0.02 0.08 -0.01 -0.03 0.06 -0.08 0.01 0.07 38 1 -0.01 -0.03 0.05 -0.01 -0.06 0.04 -0.12 0.05 0.14 39 1 -0.07 -0.03 -0.01 -0.05 -0.07 0.02 -0.05 -0.01 0.21 40 1 -0.09 -0.02 0.03 -0.05 -0.03 0.04 0.01 -0.04 0.15 41 1 -0.03 -0.12 -0.13 -0.09 -0.06 -0.05 0.02 0.05 -0.01 42 1 0.08 0.20 0.05 0.13 0.14 0.00 -0.02 -0.05 -0.06 43 1 0.08 0.14 0.09 0.11 0.16 -0.03 -0.01 -0.03 -0.06 44 1 0.09 -0.07 -0.03 -0.07 0.10 -0.17 -0.04 -0.02 0.01 45 1 0.16 -0.04 -0.08 -0.18 0.10 -0.06 -0.04 -0.03 0.00 46 1 -0.14 -0.12 0.14 0.19 -0.06 0.26 -0.04 0.14 -0.42 47 1 -0.14 0.01 0.14 0.20 -0.19 0.12 -0.06 0.08 -0.09 48 1 -0.07 -0.13 0.09 0.22 -0.24 0.10 -0.31 0.29 -0.14 13 14 15 A A A Frequencies -- 149.3245 159.3280 178.2431 Red. masses -- 8.5115 7.4653 7.5230 Frc consts -- 0.1118 0.1117 0.1408 IR Inten -- 7.6150 0.0690 1.7265 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.07 -0.01 -0.02 0.04 0.07 0.01 -0.06 -0.05 2 9 0.14 0.18 0.02 0.16 0.30 0.02 0.01 0.17 0.09 3 9 0.08 0.10 -0.01 0.11 0.16 0.04 0.06 0.03 0.23 4 8 0.01 -0.04 -0.09 -0.02 -0.01 -0.06 -0.07 -0.02 0.02 5 7 -0.08 -0.04 0.12 -0.00 -0.02 -0.03 0.08 -0.03 -0.21 6 7 -0.07 -0.04 0.08 -0.01 -0.00 -0.00 0.06 0.02 -0.10 7 7 -0.09 -0.12 -0.04 -0.00 0.00 0.00 0.07 0.12 0.05 8 7 0.09 0.25 0.07 -0.08 -0.11 -0.01 0.00 -0.06 -0.05 9 7 0.07 0.20 0.09 -0.05 -0.15 -0.02 0.07 0.08 -0.02 10 6 -0.08 -0.08 -0.01 -0.01 0.01 0.02 0.05 0.10 0.05 11 6 -0.10 -0.10 0.04 0.00 -0.01 -0.03 0.09 0.03 -0.11 12 6 -0.02 -0.09 0.06 0.00 -0.02 -0.02 0.02 0.03 -0.07 13 6 0.01 -0.01 -0.03 -0.02 -0.00 -0.03 -0.08 -0.03 0.01 14 6 -0.00 0.02 -0.01 -0.01 -0.02 0.02 -0.04 -0.10 -0.05 15 6 -0.07 -0.03 0.06 0.06 -0.12 0.15 0.09 -0.04 -0.14 16 6 0.03 0.09 0.02 -0.04 0.01 0.04 -0.03 -0.13 -0.07 17 6 0.06 0.10 0.04 -0.06 -0.13 0.00 0.08 0.14 0.02 18 6 0.09 0.22 0.06 -0.08 -0.17 -0.02 0.06 0.09 -0.00 19 6 -0.02 -0.06 -0.01 0.04 0.04 0.03 -0.03 -0.04 0.00 20 6 0.06 0.12 0.03 -0.05 -0.11 -0.01 0.05 0.08 0.00 21 6 0.02 0.00 0.01 -0.00 -0.03 0.01 0.00 0.04 -0.01 22 6 -0.05 -0.16 -0.04 0.06 0.10 0.04 -0.06 -0.05 -0.01 23 6 -0.07 -0.20 -0.06 0.07 0.13 0.05 -0.07 -0.09 0.00 24 6 -0.06 -0.15 -0.05 0.05 0.09 0.04 -0.03 -0.06 0.01 25 6 0.01 0.01 -0.00 -0.01 -0.03 0.01 0.03 0.03 0.02 26 6 0.03 0.03 -0.03 -0.03 0.01 -0.04 -0.13 -0.05 0.03 27 6 0.04 0.05 -0.03 -0.03 0.00 -0.05 -0.14 -0.09 0.07 28 6 0.02 0.01 -0.05 -0.01 0.00 -0.05 -0.06 -0.05 0.10 29 6 -0.07 -0.12 -0.10 -0.09 -0.13 -0.12 -0.05 -0.08 0.06 30 6 -0.04 -0.09 -0.09 -0.06 -0.09 -0.11 -0.06 -0.04 0.03 31 6 0.04 0.04 -0.04 0.01 0.06 -0.05 -0.08 0.02 0.05 32 1 -0.07 -0.08 -0.05 -0.01 0.02 0.04 0.03 0.15 0.17 33 1 -0.11 -0.11 0.06 0.01 -0.02 -0.05 0.11 0.02 -0.17 34 1 0.06 0.02 -0.04 -0.01 -0.04 -0.07 -0.09 -0.03 0.01 35 1 0.01 0.03 -0.02 -0.03 -0.06 -0.06 -0.07 -0.13 -0.05 36 1 0.04 0.03 0.02 -0.06 -0.15 0.00 0.12 0.24 0.05 37 1 0.05 0.04 0.03 -0.02 -0.06 0.00 0.01 0.06 -0.02 38 1 -0.06 -0.21 -0.05 0.08 0.14 0.05 -0.09 -0.08 -0.02 39 1 -0.09 -0.20 -0.07 0.07 0.13 0.05 -0.03 -0.09 0.03 40 1 0.02 0.06 0.00 -0.02 -0.07 0.00 0.06 0.05 0.02 41 1 0.07 0.09 -0.02 -0.01 0.04 -0.03 -0.16 -0.10 0.09 42 1 -0.12 -0.19 -0.14 -0.12 -0.20 -0.15 -0.02 -0.07 0.06 43 1 -0.07 -0.13 -0.11 -0.08 -0.11 -0.13 -0.03 -0.01 0.01 44 1 -0.05 -0.14 0.11 0.00 -0.02 0.02 0.05 0.09 -0.05 45 1 0.02 -0.16 0.02 0.04 -0.04 -0.03 0.06 0.11 -0.05 46 1 -0.12 -0.08 0.11 -0.01 -0.15 0.37 0.18 0.06 -0.21 47 1 -0.12 0.05 0.07 0.00 -0.05 0.07 0.17 -0.17 -0.15 48 1 -0.03 -0.09 0.04 0.25 -0.25 0.12 0.02 0.04 -0.12 16 17 18 A A A Frequencies -- 192.5375 206.8228 219.7842 Red. masses -- 4.7091 4.1906 1.6037 Frc consts -- 0.1029 0.1056 0.0456 IR Inten -- 2.1933 6.4059 0.0520 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 -0.00 -0.04 -0.01 -0.03 -0.04 -0.02 0.02 2 9 0.16 -0.04 0.13 -0.04 0.05 -0.09 0.02 -0.01 -0.01 3 9 0.01 0.13 -0.12 0.00 -0.02 0.00 -0.02 0.00 -0.05 4 8 0.02 0.05 0.14 0.02 0.00 -0.05 -0.02 -0.02 0.02 5 7 -0.09 0.06 -0.08 0.05 -0.03 0.03 -0.01 0.02 -0.02 6 7 -0.12 -0.04 -0.05 0.06 0.02 0.01 -0.01 0.01 -0.01 7 7 0.07 0.02 0.03 -0.03 -0.00 -0.01 0.02 0.01 -0.00 8 7 -0.02 -0.02 0.03 -0.05 -0.07 0.09 -0.05 -0.05 -0.01 9 7 -0.04 0.00 0.05 -0.07 -0.01 0.14 0.02 0.00 0.03 10 6 -0.02 -0.07 0.02 0.01 0.04 -0.01 0.01 0.00 0.00 11 6 0.02 0.10 -0.04 -0.00 -0.05 0.02 0.01 0.03 -0.01 12 6 -0.10 0.07 -0.09 0.04 -0.03 0.03 -0.01 0.02 -0.01 13 6 0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 14 6 -0.00 -0.01 0.01 0.02 -0.04 0.01 -0.02 -0.01 -0.02 15 6 -0.06 0.04 -0.06 0.06 0.05 -0.11 0.02 0.03 -0.06 16 6 -0.00 -0.03 0.01 -0.00 -0.09 0.01 -0.05 -0.05 -0.02 17 6 -0.03 0.03 0.02 -0.08 0.08 0.05 0.00 0.04 0.04 18 6 -0.03 0.01 0.04 -0.09 0.01 0.11 -0.01 0.01 0.02 19 6 0.03 -0.01 -0.02 0.10 -0.03 -0.04 0.02 -0.03 0.01 20 6 -0.02 0.00 0.03 -0.08 0.00 0.11 0.01 0.02 0.02 21 6 0.01 -0.02 0.04 0.03 -0.06 0.13 0.02 0.00 0.03 22 6 0.04 -0.02 0.00 0.13 -0.06 0.03 0.02 -0.02 0.02 23 6 0.04 -0.01 -0.03 0.12 -0.02 -0.06 0.01 -0.03 0.01 24 6 0.00 0.01 -0.04 -0.00 0.02 -0.08 0.00 -0.01 0.01 25 6 -0.03 0.01 -0.00 -0.10 0.03 0.02 0.00 0.01 0.02 26 6 0.07 -0.10 -0.02 -0.02 0.04 -0.01 0.03 0.02 0.00 27 6 0.04 -0.11 -0.07 -0.02 0.05 -0.01 0.05 0.04 0.00 28 6 0.01 -0.02 -0.05 -0.00 0.02 -0.02 0.02 0.02 -0.01 29 6 -0.03 -0.02 0.01 0.01 0.01 -0.05 -0.00 -0.00 -0.01 30 6 -0.00 -0.04 0.05 0.01 0.02 -0.06 0.01 -0.00 -0.00 31 6 0.07 -0.07 0.04 -0.02 0.04 -0.05 0.03 0.00 -0.00 32 1 -0.02 -0.16 0.06 0.01 0.08 -0.03 0.01 -0.01 0.01 33 1 0.06 0.19 -0.06 -0.03 -0.09 0.03 0.02 0.04 -0.02 34 1 -0.02 0.08 0.14 0.07 0.02 -0.04 -0.06 -0.04 0.01 35 1 0.00 0.01 0.05 0.01 -0.04 0.05 -0.01 -0.00 -0.02 36 1 -0.03 0.06 0.02 -0.10 0.17 0.05 0.02 0.09 0.06 37 1 0.02 -0.03 0.06 0.05 -0.11 0.22 0.02 -0.00 0.04 38 1 0.07 -0.04 0.01 0.22 -0.10 0.05 0.02 -0.03 0.01 39 1 -0.01 0.02 -0.07 -0.03 0.06 -0.19 -0.00 -0.01 -0.00 40 1 -0.06 0.03 -0.01 -0.18 0.06 0.01 0.01 0.02 0.02 41 1 0.06 -0.12 -0.10 -0.02 0.05 -0.01 0.05 0.05 0.00 42 1 -0.05 0.02 0.02 0.02 -0.00 -0.05 -0.02 -0.03 -0.02 43 1 -0.01 -0.03 0.11 0.01 0.02 -0.07 -0.01 -0.02 -0.00 44 1 -0.10 0.05 -0.15 0.05 -0.02 0.04 -0.01 0.02 -0.03 45 1 -0.14 0.14 -0.06 0.05 -0.06 0.02 -0.02 0.04 -0.00 46 1 0.13 0.19 -0.38 0.25 0.21 -0.39 -0.27 -0.25 0.29 47 1 0.10 -0.14 0.17 0.23 -0.16 0.02 -0.23 0.30 -0.48 48 1 -0.45 0.12 -0.06 -0.24 0.18 -0.09 0.57 0.05 -0.03 19 20 21 A A A Frequencies -- 233.3309 257.6759 278.6176 Red. masses -- 3.4659 4.9827 6.7819 Frc consts -- 0.1112 0.1949 0.3102 IR Inten -- 1.4480 0.2318 0.6495 Atom AN X Y Z X Y Z X Y Z 1 16 -0.08 -0.04 0.14 -0.00 0.02 -0.04 -0.10 0.08 -0.06 2 9 0.03 -0.02 -0.03 0.01 0.01 0.04 0.01 -0.06 0.06 3 9 -0.02 0.02 -0.10 -0.08 -0.12 -0.02 0.02 0.02 0.03 4 8 -0.04 -0.01 0.03 -0.07 -0.10 -0.03 -0.11 -0.08 -0.03 5 7 0.04 -0.01 0.03 -0.04 -0.04 -0.16 -0.01 -0.02 0.00 6 7 0.06 0.03 0.02 -0.07 -0.05 -0.08 -0.01 -0.01 0.01 7 7 -0.01 0.00 -0.02 0.02 0.03 0.05 -0.02 -0.01 0.01 8 7 -0.09 -0.03 -0.05 0.01 0.03 0.00 -0.02 0.26 -0.01 9 7 0.04 0.03 -0.04 0.02 -0.03 0.03 0.10 -0.16 0.08 10 6 0.02 0.04 -0.01 -0.03 -0.01 0.06 -0.02 -0.01 0.01 11 6 0.00 -0.03 0.02 0.01 0.01 -0.11 -0.02 -0.02 0.00 12 6 0.03 -0.01 0.03 -0.03 -0.01 -0.05 0.00 -0.01 0.00 13 6 -0.02 0.01 0.01 -0.02 -0.03 -0.02 -0.04 0.02 -0.03 14 6 -0.06 -0.00 -0.01 -0.03 -0.02 -0.04 -0.05 0.08 -0.07 15 6 0.12 -0.00 -0.03 -0.04 -0.09 0.05 0.18 0.10 -0.10 16 6 -0.12 -0.02 -0.00 0.01 0.03 -0.01 -0.07 0.17 -0.05 17 6 0.04 -0.01 0.08 -0.02 0.00 -0.03 -0.05 0.03 -0.08 18 6 0.02 -0.01 -0.02 -0.01 0.01 -0.00 -0.01 0.10 -0.04 19 6 -0.05 -0.02 0.02 0.03 -0.00 0.02 0.14 0.01 0.16 20 6 0.05 0.03 -0.04 -0.01 -0.01 0.01 -0.00 -0.06 -0.05 21 6 0.01 0.05 -0.05 0.01 -0.02 0.01 0.03 -0.12 -0.04 22 6 -0.06 0.01 -0.02 0.02 -0.01 0.01 0.06 -0.02 0.03 23 6 -0.06 -0.03 0.02 0.03 0.00 0.02 0.13 0.04 0.14 24 6 0.00 -0.02 0.04 0.01 -0.01 0.01 0.05 -0.05 0.10 25 6 0.06 0.01 -0.00 -0.01 -0.02 0.01 0.02 -0.14 0.03 26 6 0.04 0.02 -0.01 0.08 0.12 0.05 -0.01 -0.03 -0.02 27 6 0.06 0.04 -0.02 0.20 0.29 0.14 -0.05 -0.10 -0.03 28 6 0.03 0.02 -0.04 0.07 0.10 0.06 -0.02 -0.04 0.00 29 6 0.01 0.01 -0.04 -0.03 -0.03 0.01 0.00 0.00 0.03 30 6 0.02 0.00 -0.03 -0.00 0.01 0.02 -0.01 -0.01 0.01 31 6 0.04 0.00 -0.03 0.04 0.07 0.04 -0.01 -0.03 0.00 32 1 0.02 0.07 -0.03 -0.04 -0.01 0.16 -0.02 -0.00 0.01 33 1 -0.01 -0.06 0.03 0.05 0.02 -0.17 -0.02 -0.03 -0.00 34 1 -0.10 -0.05 0.00 -0.08 -0.07 -0.02 -0.14 -0.04 -0.01 35 1 -0.07 -0.04 -0.07 -0.04 -0.05 -0.04 -0.05 0.04 -0.16 36 1 0.11 0.00 0.12 -0.03 -0.00 -0.04 -0.08 -0.06 -0.11 37 1 0.01 0.08 -0.09 0.01 -0.04 0.02 0.00 -0.18 -0.04 38 1 -0.11 0.02 -0.03 0.02 -0.00 0.01 -0.00 0.04 0.02 39 1 0.01 -0.04 0.08 0.01 -0.00 0.00 0.05 -0.06 0.08 40 1 0.11 0.01 0.01 -0.00 -0.03 0.01 0.07 -0.22 0.03 41 1 0.07 0.05 -0.02 0.25 0.37 0.18 -0.07 -0.13 -0.03 42 1 -0.01 -0.02 -0.05 -0.14 -0.20 -0.07 0.04 0.05 0.05 43 1 0.00 -0.01 -0.02 -0.06 -0.07 -0.02 0.01 0.01 0.02 44 1 0.04 0.02 0.05 -0.04 -0.03 -0.05 0.00 -0.02 0.05 45 1 0.03 -0.04 0.02 0.03 0.06 -0.03 0.04 -0.05 -0.02 46 1 0.42 0.32 -0.26 0.09 0.05 -0.08 0.27 0.24 -0.06 47 1 0.38 -0.35 0.19 0.07 -0.21 0.29 0.26 -0.06 -0.21 48 1 -0.25 0.03 -0.03 -0.30 -0.17 0.02 0.23 0.16 -0.08 22 23 24 A A A Frequencies -- 283.1063 290.7250 300.9300 Red. masses -- 6.9431 4.5493 7.0982 Frc consts -- 0.3279 0.2265 0.3787 IR Inten -- 0.5517 1.0038 5.9999 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.13 0.11 -0.04 -0.07 -0.10 -0.03 0.03 -0.04 2 9 0.00 0.02 -0.01 0.00 0.00 -0.02 -0.02 0.07 -0.08 3 9 -0.01 -0.01 -0.01 -0.01 0.02 -0.04 -0.04 0.05 -0.07 4 8 0.05 0.02 -0.02 -0.05 0.01 0.06 0.12 0.25 0.29 5 7 -0.01 -0.05 -0.07 0.03 0.09 0.12 0.12 -0.25 -0.11 6 7 -0.02 -0.04 -0.03 0.06 0.09 0.06 0.13 -0.10 -0.07 7 7 -0.02 -0.00 0.03 0.04 0.02 -0.06 -0.14 -0.02 0.07 8 7 0.09 0.11 0.08 -0.03 -0.05 -0.06 -0.02 0.04 -0.02 9 7 -0.15 -0.07 -0.12 0.02 -0.07 0.01 0.04 -0.03 0.02 10 6 -0.02 -0.01 0.03 0.06 0.03 -0.06 -0.03 0.06 0.04 11 6 -0.01 -0.03 -0.04 0.04 0.07 0.07 -0.04 -0.24 -0.03 12 6 -0.00 -0.02 -0.02 0.00 0.05 0.04 -0.04 -0.01 -0.02 13 6 0.01 -0.02 0.01 -0.03 0.01 0.01 -0.00 0.01 0.06 14 6 0.02 -0.03 0.03 -0.05 -0.03 -0.03 0.01 0.00 -0.01 15 6 0.05 0.07 -0.09 -0.15 -0.16 0.13 -0.11 -0.01 0.02 16 6 0.03 -0.03 0.05 -0.04 -0.06 -0.05 -0.03 0.03 -0.02 17 6 0.14 0.15 0.16 0.07 0.23 0.01 -0.02 0.02 -0.04 18 6 0.09 0.11 0.07 0.02 0.07 -0.01 -0.01 0.02 -0.02 19 6 -0.01 0.24 -0.03 0.06 0.05 0.06 0.02 -0.02 0.05 20 6 -0.04 -0.11 -0.02 -0.00 -0.03 -0.03 0.02 -0.00 -0.03 21 6 -0.14 -0.16 -0.06 -0.01 -0.08 -0.03 0.02 -0.01 -0.03 22 6 -0.06 0.04 -0.02 0.01 -0.00 -0.00 0.01 -0.00 -0.01 23 6 0.02 0.25 -0.01 0.06 0.06 0.05 0.02 -0.01 0.04 24 6 -0.03 0.03 -0.05 0.01 -0.02 0.03 0.02 -0.02 0.03 25 6 -0.10 -0.17 -0.09 -0.01 -0.08 -0.00 0.03 -0.02 0.01 26 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 0.03 27 6 0.02 0.03 0.01 0.00 -0.01 -0.00 0.02 0.01 0.02 28 6 0.01 0.01 0.00 0.00 -0.00 -0.01 0.00 0.01 0.00 29 6 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 0.01 0.00 30 6 0.00 0.00 -0.00 0.01 0.00 -0.01 0.01 -0.00 0.00 31 6 0.01 0.00 0.00 0.01 0.00 -0.01 0.01 -0.01 -0.00 32 1 -0.03 0.01 0.07 0.07 0.01 -0.14 -0.06 0.24 0.10 33 1 -0.01 -0.04 -0.06 0.02 0.08 0.11 -0.10 -0.39 -0.04 34 1 0.13 0.09 0.02 -0.12 -0.04 0.03 0.02 0.21 0.25 35 1 0.03 -0.01 0.06 -0.06 -0.05 -0.03 0.05 0.06 -0.03 36 1 0.17 0.15 0.17 0.09 0.36 0.05 -0.03 0.01 -0.04 37 1 -0.20 -0.27 -0.12 -0.04 -0.15 -0.04 0.02 -0.01 -0.04 38 1 -0.04 0.03 -0.02 -0.02 0.00 -0.01 -0.02 0.02 -0.01 39 1 -0.02 0.01 -0.00 0.01 -0.03 0.02 0.02 -0.02 0.04 40 1 -0.18 -0.25 -0.12 0.00 -0.13 -0.01 0.07 -0.04 0.01 41 1 0.03 0.05 0.01 0.00 -0.01 0.00 0.03 0.02 0.03 42 1 -0.01 -0.02 -0.01 0.01 -0.00 -0.01 0.01 -0.00 0.00 43 1 -0.00 -0.01 -0.00 0.00 -0.00 -0.01 0.01 -0.00 0.02 44 1 -0.01 -0.03 -0.03 0.02 0.08 0.03 0.06 0.17 -0.14 45 1 0.01 0.01 -0.01 -0.04 0.02 0.03 -0.19 0.04 0.02 46 1 -0.00 0.00 -0.09 -0.13 -0.14 0.13 -0.19 -0.11 0.05 47 1 0.00 0.09 -0.27 -0.13 -0.12 0.38 -0.18 0.10 0.02 48 1 0.18 0.20 -0.04 -0.31 -0.36 0.06 -0.05 -0.05 0.01 25 26 27 A A A Frequencies -- 318.4779 341.9726 385.2826 Red. masses -- 7.1196 8.1217 4.5047 Frc consts -- 0.4255 0.5596 0.3940 IR Inten -- 5.5500 4.1706 5.5213 Atom AN X Y Z X Y Z X Y Z 1 16 -0.15 -0.00 0.06 0.09 -0.02 -0.01 -0.02 -0.06 -0.08 2 9 0.04 -0.09 0.14 0.18 -0.21 0.25 0.00 -0.04 -0.01 3 9 0.06 -0.11 0.14 0.06 -0.07 0.05 0.02 0.02 -0.01 4 8 0.29 0.25 -0.23 -0.23 0.20 -0.07 -0.01 -0.01 -0.04 5 7 -0.03 0.02 -0.02 0.09 -0.10 0.03 -0.04 -0.04 -0.10 6 7 -0.04 -0.01 -0.02 0.12 -0.01 0.01 -0.08 -0.08 -0.06 7 7 0.02 -0.00 0.01 -0.07 -0.01 -0.00 -0.02 -0.02 0.05 8 7 -0.11 -0.02 -0.05 0.05 -0.03 0.00 -0.04 -0.15 -0.04 9 7 0.05 -0.03 0.03 -0.04 0.02 -0.00 0.01 0.01 0.00 10 6 -0.01 -0.03 0.00 0.02 0.06 -0.01 -0.05 -0.04 0.05 11 6 0.00 0.03 -0.01 -0.01 -0.12 0.03 -0.03 -0.04 -0.07 12 6 0.02 -0.04 -0.02 -0.07 0.07 0.01 0.06 -0.02 0.08 13 6 0.08 0.01 -0.07 -0.22 0.15 -0.09 0.02 0.07 0.05 14 6 0.05 -0.03 -0.04 -0.14 0.02 -0.02 0.01 0.19 0.12 15 6 -0.11 -0.04 -0.02 0.01 -0.01 0.02 0.08 0.19 0.21 16 6 -0.10 -0.00 -0.03 0.05 -0.02 0.00 0.02 0.02 0.03 17 6 -0.01 0.07 0.04 0.02 -0.03 -0.01 0.04 0.17 0.03 18 6 -0.03 0.01 -0.03 0.02 -0.02 0.01 -0.02 -0.04 -0.01 19 6 0.02 -0.03 0.06 0.00 0.01 -0.05 -0.02 -0.03 0.01 20 6 0.01 0.00 -0.04 -0.04 0.00 0.06 0.00 -0.02 -0.02 21 6 0.03 -0.00 -0.04 -0.03 -0.00 0.07 0.01 0.01 -0.02 22 6 0.01 0.00 -0.01 0.01 -0.01 0.03 0.01 0.03 -0.01 23 6 0.02 -0.02 0.04 -0.00 0.01 -0.03 -0.01 -0.02 -0.00 24 6 0.02 -0.02 0.04 -0.03 0.02 -0.03 0.01 -0.00 0.01 25 6 0.03 -0.01 0.01 -0.06 0.02 0.02 0.03 0.02 -0.00 26 6 -0.01 0.02 -0.04 -0.02 0.05 -0.11 0.01 0.03 0.01 27 6 -0.01 0.05 -0.02 0.02 0.04 -0.03 -0.03 -0.04 -0.02 28 6 -0.00 0.02 -0.01 0.02 0.02 -0.04 -0.02 -0.03 -0.02 29 6 -0.01 0.02 -0.01 0.01 0.01 -0.06 0.01 -0.00 -0.02 30 6 -0.03 0.02 0.00 -0.03 0.06 -0.09 0.01 0.01 -0.02 31 6 -0.02 0.01 0.00 0.01 0.03 -0.09 0.02 0.02 -0.01 32 1 -0.00 -0.06 0.02 0.01 0.16 -0.03 -0.06 -0.03 0.13 33 1 0.02 0.07 -0.02 -0.06 -0.21 0.06 -0.01 -0.04 -0.12 34 1 0.51 0.22 -0.22 -0.14 0.25 -0.03 -0.00 -0.07 -0.07 35 1 0.13 0.05 -0.09 -0.27 -0.12 0.06 0.02 0.21 0.16 36 1 0.04 0.11 0.08 0.02 -0.04 -0.01 0.06 0.31 0.06 37 1 0.02 -0.01 -0.04 -0.02 -0.01 0.10 0.00 -0.00 -0.03 38 1 -0.03 0.03 -0.01 0.06 -0.04 0.04 0.01 0.06 -0.00 39 1 0.02 -0.02 0.04 -0.04 0.03 -0.06 0.02 0.00 0.01 40 1 0.08 -0.03 0.01 -0.11 0.05 0.01 0.06 0.04 0.01 41 1 0.01 0.07 -0.05 0.02 0.05 -0.01 -0.04 -0.05 -0.03 42 1 -0.04 0.03 -0.01 0.02 -0.01 -0.07 0.02 0.01 -0.02 43 1 -0.02 0.02 -0.01 0.00 0.06 -0.14 0.01 0.01 -0.02 44 1 -0.01 -0.11 0.07 0.04 0.26 0.15 0.01 -0.09 0.25 45 1 0.12 -0.09 -0.06 -0.08 -0.08 -0.05 0.27 -0.06 0.04 46 1 -0.15 -0.12 -0.10 -0.00 0.03 0.18 0.13 0.28 0.30 47 1 -0.15 0.04 0.09 0.01 -0.03 -0.08 0.13 0.12 0.24 48 1 -0.21 -0.07 -0.03 0.15 -0.06 0.01 0.10 0.10 0.18 28 29 30 A A A Frequencies -- 393.4921 406.9383 410.7636 Red. masses -- 6.4342 2.9948 7.1480 Frc consts -- 0.5870 0.2922 0.7106 IR Inten -- 0.5036 0.0149 10.4143 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.02 0.00 0.00 0.01 -0.00 -0.00 -0.01 2 9 -0.10 -0.14 -0.04 -0.00 0.00 0.00 0.10 -0.06 0.00 3 9 0.09 0.10 0.06 -0.00 0.00 -0.00 0.04 -0.14 0.24 4 8 0.00 -0.01 0.01 0.00 0.00 -0.00 0.02 -0.13 0.27 5 7 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 0.01 6 7 0.01 -0.00 -0.01 0.00 0.00 0.00 -0.01 -0.00 0.01 7 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 8 7 0.00 0.02 -0.00 0.00 0.00 0.00 -0.02 0.00 0.04 9 7 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.01 10 6 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.00 11 6 0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.00 0.01 0.00 12 6 -0.02 0.01 -0.01 -0.01 0.00 -0.01 0.01 -0.02 -0.03 13 6 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.09 -0.06 0.03 14 6 0.00 -0.02 -0.03 -0.00 -0.01 -0.00 0.06 -0.00 0.01 15 6 -0.02 -0.04 -0.02 -0.00 -0.01 -0.01 0.00 0.01 -0.00 16 6 -0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 0.02 17 6 0.00 -0.02 0.00 -0.00 -0.01 -0.00 -0.02 0.01 0.02 18 6 0.01 0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.00 0.03 19 6 0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.02 0.00 0.01 20 6 -0.00 0.00 0.01 0.00 0.00 -0.00 0.02 -0.01 -0.02 21 6 -0.00 -0.00 0.01 -0.09 -0.18 -0.04 0.01 -0.00 -0.03 22 6 -0.00 -0.01 0.00 0.09 0.19 0.04 -0.00 0.01 -0.01 23 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 24 6 -0.00 0.00 -0.00 -0.09 -0.18 -0.04 0.01 -0.01 0.00 25 6 -0.01 -0.00 0.00 0.09 0.19 0.04 0.03 -0.00 -0.01 26 6 0.07 0.10 0.04 -0.00 -0.00 -0.00 0.04 -0.01 -0.02 27 6 -0.03 -0.03 -0.03 0.00 -0.00 0.00 -0.10 0.13 -0.17 28 6 -0.13 -0.18 -0.09 0.00 -0.00 0.00 -0.13 0.17 -0.16 29 6 -0.18 -0.25 -0.12 -0.00 -0.00 0.00 -0.10 0.19 -0.24 30 6 0.17 0.26 0.11 0.00 0.00 0.00 -0.07 0.06 -0.08 31 6 0.17 0.26 0.11 -0.00 0.00 0.00 0.04 -0.01 -0.07 32 1 -0.00 0.02 0.01 0.00 0.00 -0.01 -0.00 -0.02 -0.00 33 1 0.00 -0.02 -0.02 -0.00 -0.00 0.01 -0.00 0.01 0.00 34 1 -0.04 -0.05 -0.02 0.00 0.00 -0.00 -0.30 -0.24 0.17 35 1 0.00 -0.03 -0.04 -0.00 -0.01 -0.00 0.10 0.03 0.00 36 1 0.00 -0.04 0.00 0.00 0.03 0.01 -0.04 0.02 0.01 37 1 -0.00 -0.00 0.02 -0.20 -0.41 -0.09 0.00 -0.00 -0.05 38 1 0.00 -0.01 0.00 0.19 0.39 0.09 -0.01 0.03 -0.01 39 1 -0.01 0.00 -0.01 -0.19 -0.40 -0.09 0.02 -0.03 0.02 40 1 -0.02 -0.00 0.00 0.19 0.39 0.09 0.05 -0.00 -0.01 41 1 -0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.12 -0.34 42 1 -0.31 -0.42 -0.19 -0.00 -0.01 0.00 -0.18 0.26 -0.22 43 1 0.22 0.34 0.14 0.00 0.00 0.00 -0.16 0.04 0.07 44 1 -0.00 0.02 -0.10 -0.00 0.01 -0.03 0.00 -0.05 -0.12 45 1 -0.08 0.05 0.01 -0.03 0.01 -0.00 -0.05 0.03 -0.00 46 1 -0.03 -0.06 -0.04 -0.00 -0.01 -0.01 -0.01 -0.03 -0.05 47 1 -0.03 -0.03 0.02 -0.00 -0.00 -0.01 -0.01 0.04 0.01 48 1 -0.05 -0.06 -0.03 -0.00 0.00 -0.01 -0.02 0.03 0.00 31 32 33 A A A Frequencies -- 422.7456 443.1793 464.2032 Red. masses -- 2.2264 5.1041 10.4382 Frc consts -- 0.2344 0.5907 1.3252 IR Inten -- 6.5987 4.2254 3.3735 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.02 0.01 -0.01 0.03 -0.08 0.00 -0.02 0.01 2 9 0.01 -0.02 -0.03 0.03 -0.02 0.00 -0.29 0.09 0.24 3 9 -0.00 0.02 -0.02 -0.01 0.02 -0.03 0.33 -0.14 -0.20 4 8 -0.01 0.06 0.07 -0.05 0.02 -0.03 -0.02 -0.02 0.13 5 7 -0.03 0.02 -0.06 0.00 0.01 0.00 -0.00 -0.00 -0.00 6 7 -0.05 -0.00 -0.03 0.01 0.02 0.00 -0.01 -0.00 -0.00 7 7 0.04 0.02 0.02 0.02 0.01 -0.01 0.00 -0.00 0.00 8 7 0.01 0.03 -0.01 -0.01 0.02 0.23 0.00 0.04 0.03 9 7 -0.01 -0.01 0.00 0.02 0.04 -0.05 0.01 0.04 0.00 10 6 0.00 -0.02 0.02 0.01 0.01 -0.00 -0.00 -0.00 0.00 11 6 0.02 0.05 -0.05 0.01 0.02 0.00 -0.00 0.00 -0.00 12 6 0.09 -0.07 0.18 0.00 -0.00 0.04 0.02 -0.02 -0.00 13 6 -0.04 0.02 0.04 -0.07 -0.01 0.02 0.03 0.00 -0.03 14 6 -0.02 -0.05 -0.03 0.01 -0.11 0.09 0.02 -0.00 -0.03 15 6 -0.03 -0.06 -0.04 -0.01 -0.02 -0.05 -0.01 -0.02 -0.02 16 6 -0.01 -0.02 -0.02 0.05 -0.08 0.10 0.02 0.04 0.00 17 6 -0.00 -0.05 -0.02 -0.15 0.06 0.08 0.01 0.05 0.04 18 6 0.02 0.02 -0.01 -0.11 -0.01 0.15 -0.02 -0.02 0.02 19 6 0.02 0.02 -0.00 -0.13 -0.04 0.06 -0.06 -0.09 -0.02 20 6 -0.00 0.02 0.02 0.08 -0.11 -0.11 -0.04 -0.11 -0.02 21 6 -0.01 -0.01 0.01 0.07 0.01 -0.14 0.00 -0.01 -0.00 22 6 -0.00 -0.01 0.01 -0.01 0.07 -0.05 0.03 0.06 0.02 23 6 0.01 0.01 0.00 -0.04 -0.02 -0.00 -0.02 -0.03 -0.01 24 6 -0.02 -0.01 -0.01 0.11 0.00 0.03 0.04 0.06 0.01 25 6 -0.01 0.00 0.01 0.16 -0.05 -0.09 0.01 -0.01 -0.01 26 6 -0.00 0.04 0.02 -0.05 -0.03 -0.01 -0.04 0.11 -0.05 27 6 -0.03 -0.02 -0.01 0.02 0.04 0.04 -0.07 0.06 -0.18 28 6 -0.01 -0.01 -0.01 -0.00 -0.02 0.01 0.23 -0.03 -0.23 29 6 0.02 0.02 -0.03 -0.00 -0.04 -0.03 0.07 -0.01 0.01 30 6 0.00 -0.00 -0.05 0.04 0.05 -0.02 -0.02 -0.09 0.07 31 6 0.01 0.01 -0.03 -0.01 -0.01 -0.04 -0.20 0.13 0.16 32 1 0.00 -0.06 0.06 0.01 -0.00 -0.01 -0.00 -0.01 0.01 33 1 0.05 0.10 -0.08 0.01 0.03 0.01 0.00 0.01 -0.00 34 1 -0.07 -0.01 0.02 0.16 0.25 0.12 -0.26 -0.15 0.03 35 1 -0.04 -0.06 -0.04 -0.05 -0.15 0.16 0.02 -0.02 -0.03 36 1 -0.00 -0.09 -0.03 -0.29 0.10 0.00 -0.00 0.05 0.03 37 1 -0.02 -0.03 0.02 0.07 0.11 -0.24 0.04 0.07 0.01 38 1 0.00 -0.03 0.00 -0.04 0.17 -0.05 0.08 0.16 0.04 39 1 -0.03 -0.03 -0.02 0.17 0.03 0.15 0.09 0.16 0.05 40 1 -0.03 -0.00 0.00 0.25 -0.03 -0.07 0.04 0.06 0.01 41 1 -0.05 -0.04 -0.01 0.06 0.10 0.07 -0.21 -0.03 -0.03 42 1 0.06 0.02 -0.02 0.02 -0.08 -0.04 -0.18 0.14 0.03 43 1 -0.01 -0.02 -0.06 0.09 0.11 -0.01 0.02 -0.16 -0.16 44 1 0.00 -0.17 0.63 -0.00 -0.00 0.16 0.01 -0.04 0.08 45 1 0.58 -0.21 0.06 0.10 -0.04 0.02 0.09 -0.07 -0.03 46 1 -0.05 -0.08 -0.05 -0.03 -0.09 -0.14 -0.02 -0.05 -0.04 47 1 -0.05 -0.04 -0.04 -0.04 0.00 -0.17 -0.02 0.00 -0.01 48 1 -0.03 -0.07 -0.04 0.03 0.15 0.00 -0.02 -0.03 -0.03 34 35 36 A A A Frequencies -- 467.9828 477.5378 528.6114 Red. masses -- 5.4963 3.3242 1.7677 Frc consts -- 0.7092 0.4466 0.2910 IR Inten -- 1.9337 4.6649 101.0243 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.04 -0.03 -0.00 0.01 -0.00 0.03 -0.00 0.01 2 9 -0.04 0.02 0.06 -0.00 -0.05 -0.01 -0.01 0.02 -0.04 3 9 0.07 -0.03 -0.05 -0.02 0.00 0.00 0.03 -0.02 0.01 4 8 -0.00 -0.00 -0.00 -0.01 -0.02 -0.05 -0.04 -0.02 -0.05 5 7 -0.00 -0.00 0.00 0.01 -0.02 -0.01 0.00 0.00 -0.00 6 7 -0.00 -0.00 0.00 0.01 -0.02 -0.02 0.00 -0.00 -0.01 7 7 -0.00 -0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 8 7 -0.05 -0.12 0.02 -0.02 -0.01 0.05 0.02 0.00 -0.01 9 7 -0.05 -0.10 -0.04 -0.01 -0.01 -0.02 0.04 -0.02 0.04 10 6 -0.00 -0.00 0.00 -0.01 0.01 0.01 0.00 0.01 0.00 11 6 -0.00 -0.00 0.00 0.00 -0.02 -0.02 0.00 -0.00 -0.01 12 6 -0.00 0.00 -0.01 -0.04 0.04 0.00 -0.01 0.01 0.04 13 6 -0.00 -0.00 0.01 0.01 0.03 0.02 -0.02 -0.01 0.04 14 6 0.01 0.00 0.07 0.03 -0.02 -0.01 -0.06 -0.01 0.01 15 6 0.01 0.05 0.05 -0.02 -0.04 -0.01 -0.01 0.00 0.01 16 6 -0.01 -0.08 0.03 0.01 -0.02 0.01 -0.01 -0.05 -0.02 17 6 -0.09 -0.11 -0.03 -0.04 -0.01 0.02 -0.00 -0.01 -0.00 18 6 -0.01 0.05 0.06 -0.02 0.00 0.04 -0.01 0.02 -0.03 19 6 0.09 0.27 0.09 -0.01 0.04 0.02 0.03 -0.03 0.03 20 6 0.17 0.27 0.04 0.04 0.02 -0.00 -0.03 0.02 -0.03 21 6 0.03 0.02 -0.03 0.02 0.00 -0.02 -0.02 0.01 -0.03 22 6 -0.08 -0.16 -0.06 -0.01 -0.01 -0.01 -0.01 0.02 -0.03 23 6 0.04 0.09 0.02 -0.00 0.01 0.00 0.01 -0.01 0.01 24 6 -0.05 -0.18 -0.04 0.01 -0.03 -0.00 -0.03 0.02 -0.00 25 6 0.06 0.02 -0.02 0.03 -0.01 -0.02 -0.04 0.02 -0.01 26 6 -0.04 -0.02 -0.02 0.11 0.17 0.07 0.04 -0.02 0.05 27 6 0.00 0.05 -0.03 -0.08 -0.13 -0.04 -0.01 0.01 -0.05 28 6 0.04 -0.02 -0.06 0.04 0.07 0.05 -0.00 0.03 -0.06 29 6 0.00 -0.02 -0.02 0.05 0.07 0.04 -0.03 0.04 -0.02 30 6 0.02 0.02 0.02 -0.09 -0.13 -0.07 0.01 -0.05 0.06 31 6 -0.06 -0.01 0.02 0.14 0.18 0.06 0.04 -0.03 0.06 32 1 -0.00 -0.00 -0.00 -0.01 0.03 0.02 0.00 0.01 0.01 33 1 -0.00 -0.00 0.00 -0.00 -0.05 -0.03 0.01 -0.01 -0.02 34 1 0.02 0.01 0.01 -0.04 -0.13 -0.11 0.45 0.69 0.40 35 1 -0.00 0.01 0.11 0.01 -0.05 -0.00 -0.07 -0.01 0.04 36 1 -0.13 -0.07 -0.04 -0.07 0.00 0.01 0.00 -0.03 -0.00 37 1 -0.07 -0.16 -0.11 0.00 -0.01 -0.05 -0.01 0.00 -0.02 38 1 -0.22 -0.40 -0.12 -0.03 -0.04 -0.02 -0.04 0.03 -0.04 39 1 -0.16 -0.45 -0.06 0.01 -0.06 0.02 -0.04 0.03 -0.04 40 1 -0.01 -0.18 -0.06 0.03 -0.03 -0.02 -0.03 0.01 -0.01 41 1 0.03 0.11 0.03 -0.28 -0.43 -0.17 0.02 -0.01 -0.13 42 1 -0.05 0.02 -0.01 0.02 -0.03 -0.00 -0.12 0.09 -0.02 43 1 0.08 0.07 0.01 -0.32 -0.46 -0.21 -0.05 -0.08 0.13 44 1 0.00 0.01 -0.02 -0.01 0.08 -0.14 -0.01 0.01 0.02 45 1 -0.02 0.01 -0.00 -0.17 0.12 0.05 -0.02 0.06 0.06 46 1 0.02 0.05 0.04 -0.03 -0.07 -0.05 0.02 0.06 0.07 47 1 0.02 0.03 0.02 -0.03 -0.00 0.03 0.02 -0.04 -0.02 48 1 0.03 0.08 0.06 -0.06 -0.04 -0.02 0.03 -0.01 0.01 37 38 39 A A A Frequencies -- 542.1047 555.0771 569.3875 Red. masses -- 6.8831 2.1380 3.4276 Frc consts -- 1.1918 0.3881 0.6547 IR Inten -- 16.4460 61.9460 61.3311 Atom AN X Y Z X Y Z X Y Z 1 16 0.14 -0.08 0.06 -0.01 -0.01 0.00 0.01 0.01 -0.02 2 9 0.00 -0.02 0.05 -0.02 -0.02 0.03 -0.01 0.00 -0.05 3 9 -0.03 0.02 -0.01 -0.04 0.01 0.01 -0.01 -0.04 0.00 4 8 0.03 -0.01 0.06 -0.00 -0.04 0.09 0.02 0.10 0.01 5 7 -0.00 0.00 0.00 -0.01 0.01 0.01 -0.00 -0.01 -0.01 6 7 -0.00 0.00 0.01 -0.01 0.02 0.03 -0.00 0.03 0.04 7 7 -0.00 -0.01 -0.00 0.00 -0.01 -0.01 0.02 -0.00 -0.02 8 7 -0.02 -0.02 0.04 -0.01 -0.02 -0.01 0.01 -0.00 -0.01 9 7 0.18 -0.13 0.16 -0.02 0.00 -0.02 0.03 0.03 0.01 10 6 -0.00 -0.01 -0.00 0.00 -0.01 -0.01 0.01 -0.00 -0.02 11 6 -0.00 0.01 0.01 -0.01 0.02 0.02 0.00 0.03 0.04 12 6 0.02 -0.02 -0.05 0.06 -0.09 -0.10 0.02 -0.07 -0.06 13 6 0.03 -0.01 -0.04 0.03 -0.03 -0.09 -0.07 -0.06 -0.04 14 6 0.05 -0.00 0.01 0.01 0.03 -0.03 -0.09 -0.01 0.07 15 6 0.01 0.00 -0.00 0.00 0.02 0.00 0.01 0.05 0.04 16 6 0.04 0.02 0.02 0.01 0.03 -0.01 -0.03 -0.03 0.03 17 6 -0.08 0.01 0.10 0.01 0.01 0.01 -0.00 -0.02 -0.03 18 6 -0.12 0.04 -0.02 -0.01 -0.03 -0.01 0.02 0.04 0.00 19 6 0.13 -0.08 0.20 0.00 0.03 -0.01 -0.05 -0.11 -0.01 20 6 -0.14 0.11 -0.15 0.01 -0.01 0.01 0.01 0.05 0.01 21 6 -0.06 0.08 -0.19 0.01 0.00 0.02 -0.02 -0.02 -0.01 22 6 -0.05 0.05 -0.20 -0.00 -0.02 0.02 0.01 0.02 -0.01 23 6 0.05 -0.04 0.04 -0.01 -0.01 -0.00 0.04 0.07 0.01 24 6 -0.15 0.07 -0.04 0.01 -0.02 0.00 0.01 0.02 -0.00 25 6 -0.15 0.10 -0.07 0.02 0.00 0.01 -0.02 -0.03 -0.01 26 6 -0.04 0.02 -0.05 -0.03 0.01 -0.07 -0.06 -0.16 -0.04 27 6 -0.00 -0.01 0.05 0.01 -0.04 0.03 0.01 -0.02 -0.03 28 6 0.02 -0.01 0.06 0.04 0.03 0.08 0.11 0.19 0.06 29 6 0.03 -0.04 0.01 0.01 -0.04 0.03 -0.07 -0.04 -0.01 30 6 -0.02 0.05 -0.08 -0.03 0.05 -0.07 0.02 -0.00 0.08 31 6 -0.03 0.06 -0.06 -0.01 0.10 -0.03 0.09 0.06 0.08 32 1 -0.00 -0.01 -0.01 0.00 -0.02 -0.02 0.02 -0.02 -0.04 33 1 -0.01 0.01 0.02 -0.01 0.05 0.05 0.00 0.08 0.09 34 1 -0.23 -0.32 -0.15 0.22 0.65 0.48 -0.16 -0.31 -0.23 35 1 0.06 -0.00 0.01 0.02 0.05 -0.03 -0.08 0.01 0.09 36 1 -0.09 0.02 0.09 0.02 0.05 0.02 -0.01 -0.03 -0.03 37 1 -0.03 0.07 -0.12 0.01 0.01 0.01 -0.08 -0.14 -0.03 38 1 -0.21 0.14 -0.23 0.01 -0.03 0.02 -0.04 -0.08 -0.03 39 1 -0.19 0.13 -0.21 0.01 -0.02 0.02 -0.04 -0.07 -0.03 40 1 -0.07 0.07 -0.06 0.01 0.01 0.01 -0.08 -0.14 -0.03 41 1 -0.05 -0.03 0.11 -0.07 -0.10 0.07 -0.08 -0.17 -0.14 42 1 0.11 -0.12 -0.01 0.03 -0.20 -0.03 -0.34 -0.31 -0.14 43 1 0.02 0.04 -0.18 -0.05 -0.04 -0.19 -0.14 -0.19 0.06 44 1 0.01 -0.04 -0.04 0.03 -0.14 0.01 0.00 -0.08 0.12 45 1 0.02 -0.05 -0.06 0.12 -0.16 -0.14 0.15 -0.19 -0.13 46 1 -0.02 -0.05 -0.06 0.01 0.05 0.05 0.07 0.13 0.07 47 1 -0.02 0.04 0.01 0.01 0.01 0.01 0.06 -0.06 -0.10 48 1 -0.02 0.03 0.00 0.02 -0.02 -0.01 0.10 0.14 0.07 40 41 42 A A A Frequencies -- 570.4068 574.5325 582.5209 Red. masses -- 4.0321 7.0615 4.9068 Frc consts -- 0.7729 1.3733 0.9810 IR Inten -- 1.6603 0.1803 3.9874 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.02 -0.01 0.02 -0.02 0.01 -0.09 0.06 -0.01 2 9 -0.01 0.02 -0.06 -0.01 0.02 -0.03 0.02 -0.05 0.07 3 9 0.01 -0.03 0.02 0.00 -0.01 0.03 -0.01 0.01 -0.06 4 8 -0.02 0.07 -0.01 -0.02 0.02 0.00 0.06 -0.06 0.00 5 7 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 6 7 0.00 0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 7 7 0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.01 0.01 -0.00 8 7 -0.01 0.02 0.02 -0.02 -0.01 -0.01 0.12 0.03 -0.05 9 7 -0.06 -0.09 -0.02 0.08 -0.01 -0.13 0.02 -0.05 -0.01 10 6 0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.01 -0.00 11 6 0.00 0.01 0.01 -0.00 -0.00 0.00 0.01 0.00 -0.00 12 6 0.01 -0.03 -0.02 0.02 -0.01 -0.02 -0.04 0.03 0.05 13 6 -0.04 -0.01 -0.04 0.01 0.03 -0.05 -0.01 -0.07 0.12 14 6 -0.05 0.00 -0.02 -0.01 0.04 -0.08 0.01 -0.08 0.16 15 6 0.00 -0.00 -0.02 -0.00 -0.01 -0.02 0.01 0.03 0.05 16 6 0.01 0.07 0.02 0.01 0.06 -0.02 -0.02 -0.15 0.02 17 6 0.00 0.05 0.03 -0.00 0.00 0.01 0.09 -0.01 -0.11 18 6 -0.04 -0.06 -0.01 -0.02 -0.02 0.01 0.10 0.04 -0.06 19 6 0.15 0.27 0.03 -0.36 0.08 0.40 0.00 0.09 0.10 20 6 -0.05 -0.13 -0.03 -0.07 0.01 0.11 -0.08 -0.06 0.01 21 6 0.04 0.06 0.01 -0.07 0.02 0.09 -0.06 0.03 0.02 22 6 -0.03 -0.05 0.01 0.13 -0.02 -0.19 0.02 0.02 -0.08 23 6 -0.10 -0.20 -0.04 0.10 -0.02 -0.13 -0.01 -0.10 -0.06 24 6 -0.03 -0.05 -0.00 0.20 -0.06 -0.15 0.03 -0.00 -0.04 25 6 0.04 0.07 0.01 -0.04 -0.00 0.11 -0.04 0.02 0.05 26 6 0.02 -0.07 -0.01 0.05 0.01 -0.01 -0.13 -0.03 0.03 27 6 0.03 -0.01 -0.03 0.04 -0.01 -0.01 -0.10 0.03 0.03 28 6 0.03 0.07 0.00 -0.03 -0.03 -0.02 0.07 0.08 0.04 29 6 -0.05 0.00 0.02 -0.03 0.02 0.04 0.06 -0.04 -0.10 30 6 0.00 -0.02 0.09 -0.02 -0.01 0.05 0.06 0.03 -0.11 31 6 0.05 -0.02 0.06 0.00 -0.04 0.02 -0.01 0.08 -0.04 32 1 0.01 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 33 1 0.00 0.03 0.03 -0.00 -0.00 0.00 0.01 0.01 -0.01 34 1 -0.11 -0.14 -0.14 -0.05 0.06 0.02 0.16 -0.05 0.03 35 1 -0.05 -0.01 -0.02 -0.01 0.04 -0.08 0.02 -0.05 0.18 36 1 -0.02 0.06 0.02 0.01 0.06 0.03 0.16 -0.21 -0.10 37 1 0.19 0.39 0.07 -0.03 -0.06 0.26 0.04 0.19 0.12 38 1 0.11 0.25 0.07 0.30 -0.12 -0.16 0.15 0.18 -0.03 39 1 0.10 0.23 0.07 0.15 -0.01 -0.30 0.09 0.19 -0.08 40 1 0.20 0.38 0.09 -0.22 0.08 0.07 -0.01 0.21 0.08 41 1 0.02 -0.06 -0.10 0.07 0.01 -0.02 -0.16 -0.03 0.05 42 1 -0.19 -0.04 -0.01 -0.02 0.09 0.07 0.04 -0.23 -0.17 43 1 -0.07 -0.08 0.14 -0.02 0.02 0.10 0.05 -0.04 -0.22 44 1 -0.00 -0.03 0.12 0.01 -0.02 0.06 -0.01 0.05 -0.15 45 1 0.12 -0.12 -0.07 0.08 -0.08 -0.06 -0.18 0.19 0.14 46 1 0.02 0.03 0.00 -0.00 0.01 0.04 0.01 0.01 -0.05 47 1 0.02 -0.04 -0.07 0.00 -0.01 0.03 0.00 0.01 -0.05 48 1 0.04 0.01 -0.01 -0.00 -0.10 -0.04 0.01 0.20 0.10 43 44 45 A A A Frequencies -- 621.6688 638.0621 650.0447 Red. masses -- 4.4285 5.4802 4.8075 Frc consts -- 1.0084 1.3145 1.1969 IR Inten -- 0.1887 3.6822 12.1841 Atom AN X Y Z X Y Z X Y Z 1 16 -0.10 -0.02 0.01 0.15 -0.06 -0.01 -0.06 0.02 0.04 2 9 0.01 -0.00 -0.01 0.01 -0.02 0.05 -0.00 0.02 -0.03 3 9 0.00 -0.01 -0.01 -0.03 0.00 -0.04 0.01 -0.04 0.01 4 8 -0.07 -0.01 -0.01 0.08 -0.05 -0.03 -0.08 -0.02 -0.00 5 7 0.00 0.00 0.01 -0.01 0.03 0.05 -0.02 0.09 0.14 6 7 0.01 -0.01 -0.01 0.01 -0.03 -0.06 0.02 -0.09 -0.11 7 7 -0.00 0.00 0.01 -0.00 0.02 0.03 -0.03 0.03 0.07 8 7 0.07 -0.06 -0.01 -0.16 0.09 -0.02 0.03 -0.05 0.01 9 7 0.02 -0.00 0.02 -0.03 0.02 -0.04 0.01 -0.01 0.01 10 6 0.00 0.01 0.00 0.00 0.01 0.01 -0.02 0.01 0.03 11 6 0.00 -0.01 -0.01 0.01 -0.03 -0.06 0.01 -0.09 -0.12 12 6 -0.03 0.05 0.07 -0.04 0.07 0.12 0.02 0.09 0.05 13 6 -0.04 0.01 0.02 0.03 -0.03 0.11 0.05 0.11 -0.05 14 6 0.10 -0.09 0.03 -0.04 0.06 -0.10 0.17 0.04 -0.05 15 6 0.01 -0.08 -0.08 -0.01 -0.02 -0.04 0.02 -0.01 -0.00 16 6 0.19 0.28 0.13 -0.13 0.12 -0.07 0.06 -0.12 -0.06 17 6 0.06 0.06 -0.03 -0.05 0.01 0.08 -0.00 -0.02 -0.01 18 6 -0.03 -0.19 -0.08 -0.08 -0.05 -0.02 0.04 0.10 0.05 19 6 0.02 -0.03 -0.01 -0.06 0.03 0.00 -0.00 -0.00 0.02 20 6 0.01 0.06 0.01 0.02 -0.00 0.01 0.00 -0.01 -0.01 21 6 -0.02 0.07 -0.00 0.07 -0.02 0.05 0.01 -0.03 -0.02 22 6 -0.03 -0.02 -0.05 0.03 -0.04 0.07 0.01 0.02 0.01 23 6 0.04 0.06 0.01 0.00 0.01 0.00 -0.02 -0.02 0.00 24 6 -0.02 -0.03 -0.01 0.01 -0.02 0.01 -0.02 0.03 -0.01 25 6 -0.00 0.04 0.02 0.03 0.00 0.01 -0.02 -0.01 -0.04 26 6 -0.03 -0.04 0.01 -0.11 -0.06 0.06 0.03 -0.03 -0.09 27 6 -0.03 -0.00 -0.01 -0.13 0.00 0.00 0.05 -0.11 -0.05 28 6 0.04 0.07 0.01 0.11 0.17 0.07 0.11 0.15 0.07 29 6 -0.02 -0.02 -0.03 0.02 -0.08 -0.12 -0.11 -0.07 0.05 30 6 0.04 0.00 0.03 0.13 0.03 -0.02 -0.04 0.12 0.06 31 6 0.01 -0.02 0.01 -0.04 -0.05 -0.03 -0.06 -0.08 -0.04 32 1 0.00 0.02 0.01 -0.00 0.02 0.02 -0.02 0.03 0.05 33 1 0.00 -0.03 -0.02 0.03 -0.08 -0.15 0.04 -0.22 -0.32 34 1 0.06 0.11 0.06 0.22 0.04 0.04 -0.13 0.08 0.04 35 1 0.06 -0.15 -0.01 0.06 0.13 -0.23 0.12 -0.01 -0.01 36 1 0.25 0.41 0.14 -0.11 0.22 0.07 -0.04 -0.26 -0.07 37 1 -0.09 -0.11 -0.02 0.04 -0.08 0.04 0.04 0.04 -0.02 38 1 -0.13 -0.20 -0.09 0.04 -0.11 0.06 0.02 0.10 0.03 39 1 -0.11 -0.18 -0.08 0.00 -0.07 0.03 0.01 0.10 0.01 40 1 -0.08 -0.10 -0.01 0.01 -0.04 -0.00 0.02 0.04 -0.03 41 1 -0.05 -0.04 -0.04 -0.19 -0.08 -0.03 -0.01 -0.20 -0.08 42 1 -0.10 -0.09 -0.06 -0.09 -0.31 -0.22 -0.24 -0.24 -0.02 43 1 0.01 -0.02 0.04 0.13 0.01 -0.06 -0.03 0.13 0.07 44 1 -0.02 0.07 0.11 -0.03 0.08 -0.09 0.00 0.07 0.14 45 1 0.02 0.06 0.07 -0.20 0.22 0.20 0.05 -0.04 0.00 46 1 -0.06 -0.24 -0.30 0.01 0.04 0.06 -0.09 -0.16 -0.04 47 1 -0.08 0.04 -0.15 0.02 -0.04 0.04 -0.08 0.19 0.22 48 1 -0.06 0.15 -0.02 -0.01 -0.16 -0.08 -0.12 -0.16 -0.05 46 47 48 A A A Frequencies -- 662.4663 672.4765 694.6610 Red. masses -- 7.4120 4.3687 3.8332 Frc consts -- 1.9165 1.1640 1.0898 IR Inten -- 1.3679 21.4265 28.2450 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.01 -0.00 0.01 0.00 -0.02 -0.00 -0.00 0.00 2 9 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.01 3 9 0.00 -0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.00 4 8 0.01 -0.00 0.00 0.05 0.02 0.03 -0.02 0.00 -0.01 5 7 -0.02 0.04 0.06 -0.07 0.12 0.25 0.02 -0.03 -0.07 6 7 0.01 -0.02 -0.04 0.05 -0.04 -0.14 -0.03 0.11 0.20 7 7 -0.00 0.02 0.03 0.02 0.11 0.10 -0.05 0.13 0.23 8 7 -0.05 0.03 0.04 0.02 0.02 -0.00 -0.01 -0.04 -0.01 9 7 -0.05 0.01 0.04 0.01 -0.00 -0.00 -0.00 -0.00 0.00 10 6 0.00 0.01 0.00 0.03 0.03 -0.02 0.04 -0.15 -0.23 11 6 0.01 -0.03 -0.05 0.07 -0.09 -0.17 0.01 -0.07 -0.10 12 6 -0.01 -0.00 0.00 -0.06 -0.11 -0.03 0.02 0.02 -0.02 13 6 0.01 0.00 -0.01 -0.02 -0.08 -0.04 -0.00 0.01 0.00 14 6 -0.01 0.01 -0.01 -0.12 -0.04 0.06 0.02 0.00 -0.01 15 6 -0.00 0.01 0.00 -0.01 0.01 0.02 0.00 -0.01 -0.01 16 6 -0.05 -0.03 -0.01 -0.02 0.03 0.05 0.02 0.03 0.00 17 6 -0.04 0.02 0.04 0.02 0.01 -0.01 -0.01 -0.01 -0.00 18 6 -0.03 -0.01 0.01 -0.00 -0.06 -0.03 0.02 0.05 0.02 19 6 0.19 -0.04 -0.23 -0.02 0.00 0.03 0.00 0.00 -0.00 20 6 -0.04 0.01 0.06 0.00 -0.00 -0.00 0.00 0.01 0.00 21 6 -0.30 0.15 -0.04 0.03 0.00 0.01 -0.01 -0.02 -0.01 22 6 -0.10 0.10 -0.27 0.01 -0.02 0.02 0.00 0.01 -0.00 23 6 0.05 0.00 -0.05 0.00 0.01 0.01 -0.01 -0.02 -0.00 24 6 0.27 -0.15 0.08 -0.03 0.01 -0.01 0.01 0.01 0.00 25 6 0.08 -0.11 0.33 -0.01 0.03 -0.03 -0.00 -0.02 -0.00 26 6 0.01 0.00 -0.02 -0.01 -0.03 -0.02 -0.00 0.01 0.02 27 6 0.02 -0.02 -0.00 0.04 0.04 0.02 -0.02 0.01 -0.00 28 6 0.01 0.01 0.01 -0.06 -0.09 -0.03 -0.00 0.01 -0.00 29 6 -0.01 -0.01 0.01 0.03 0.05 0.03 0.01 -0.01 -0.02 30 6 -0.02 0.02 -0.00 -0.04 -0.04 -0.03 0.03 -0.02 0.01 31 6 -0.01 -0.00 -0.01 0.05 0.09 0.02 -0.00 -0.01 0.01 32 1 0.00 0.00 0.00 0.05 -0.02 -0.06 0.12 -0.40 -0.66 33 1 0.03 -0.08 -0.14 0.16 -0.26 -0.55 0.03 -0.21 -0.29 34 1 -0.00 -0.00 0.00 0.01 -0.06 -0.02 0.00 0.03 0.01 35 1 -0.01 0.02 -0.02 -0.11 -0.01 0.07 0.01 -0.01 -0.02 36 1 -0.13 0.00 -0.02 0.07 0.12 0.03 -0.02 -0.05 -0.02 37 1 -0.28 0.12 0.03 0.02 -0.03 -0.00 0.00 0.01 -0.00 38 1 -0.05 0.06 -0.26 -0.02 -0.06 0.02 0.02 0.05 0.01 39 1 0.25 -0.15 0.03 -0.05 -0.03 -0.02 0.03 0.05 0.01 40 1 0.02 -0.09 0.32 -0.02 -0.00 -0.03 0.01 0.00 0.00 41 1 0.01 -0.03 -0.01 0.08 0.10 0.05 -0.03 -0.00 -0.01 42 1 -0.01 -0.02 0.01 0.10 0.11 0.06 0.00 -0.00 -0.02 43 1 -0.01 0.03 -0.00 -0.06 -0.07 -0.06 0.03 -0.02 0.01 44 1 -0.01 -0.02 -0.00 -0.09 -0.16 -0.02 0.02 0.02 -0.00 45 1 -0.03 -0.03 -0.00 -0.13 -0.21 -0.05 0.06 0.05 -0.01 46 1 0.01 0.03 0.03 0.07 0.13 0.04 -0.01 -0.03 -0.02 47 1 0.01 -0.01 0.02 0.06 -0.14 -0.17 -0.01 0.02 0.02 48 1 0.00 -0.03 -0.01 0.10 0.15 0.06 -0.02 -0.02 -0.01 49 50 51 A A A Frequencies -- 697.2473 712.6516 721.4876 Red. masses -- 6.1759 5.0319 5.0650 Frc consts -- 1.7690 1.5057 1.5534 IR Inten -- 13.8261 24.4779 11.0504 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.02 -0.01 -0.03 0.01 0.03 -0.03 0.01 -0.01 2 9 -0.01 -0.01 0.02 -0.04 -0.00 0.04 -0.02 0.02 0.04 3 9 -0.04 0.03 0.01 -0.11 0.06 0.04 -0.06 0.03 0.03 4 8 -0.03 0.02 -0.00 -0.09 0.05 -0.00 0.01 0.03 0.02 5 7 -0.02 0.03 0.05 0.00 0.04 0.05 -0.03 -0.01 0.03 6 7 0.02 -0.03 -0.06 0.00 -0.03 -0.02 0.01 0.02 -0.02 7 7 0.01 -0.02 -0.05 -0.02 -0.02 0.01 0.03 0.02 -0.02 8 7 -0.11 -0.24 -0.08 0.05 0.04 0.04 0.06 -0.04 0.03 9 7 -0.01 -0.00 -0.00 0.01 0.00 0.01 0.01 -0.01 0.01 10 6 -0.00 0.04 0.06 -0.02 -0.01 0.02 0.02 0.03 -0.00 11 6 0.01 0.01 0.01 -0.02 -0.02 -0.02 0.03 0.02 0.01 12 6 -0.01 -0.02 -0.02 0.07 0.01 -0.11 -0.04 -0.16 -0.10 13 6 -0.02 -0.02 -0.02 0.01 0.06 -0.07 -0.00 -0.02 -0.06 14 6 0.03 -0.01 -0.01 0.12 0.07 -0.08 -0.13 -0.00 -0.01 15 6 0.01 -0.03 -0.04 0.02 0.02 -0.00 -0.02 0.01 0.01 16 6 0.08 0.26 0.08 0.04 -0.13 -0.09 0.06 -0.01 0.04 17 6 -0.05 -0.09 -0.02 0.01 0.07 0.03 0.00 -0.00 -0.01 18 6 0.11 0.32 0.11 -0.04 -0.08 0.00 0.01 -0.01 0.03 19 6 0.02 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 0.01 -0.01 0.00 21 6 -0.06 -0.11 -0.03 0.01 0.05 0.01 -0.01 0.01 -0.01 22 6 0.03 0.08 0.00 -0.03 -0.04 -0.02 -0.02 0.01 -0.01 23 6 -0.05 -0.12 -0.03 0.03 0.07 0.01 -0.00 0.01 -0.00 24 6 0.06 0.06 0.03 -0.02 -0.04 -0.01 -0.01 0.01 -0.01 25 6 -0.04 -0.12 -0.01 0.03 0.05 0.01 0.00 0.01 -0.02 26 6 -0.06 -0.05 0.03 -0.09 -0.09 0.02 0.19 0.28 0.13 27 6 -0.06 0.07 0.01 -0.09 0.10 0.00 -0.07 -0.04 -0.04 28 6 -0.04 -0.02 -0.02 -0.06 -0.01 -0.02 0.04 0.10 0.04 29 6 0.08 0.01 -0.07 0.14 0.01 -0.13 0.00 -0.10 -0.11 30 6 0.10 -0.11 0.01 0.22 -0.21 0.04 0.15 -0.01 0.04 31 6 0.04 0.03 0.06 0.07 0.02 0.12 -0.14 -0.22 -0.05 32 1 -0.02 0.10 0.16 -0.02 0.02 0.04 0.02 0.02 0.02 33 1 0.01 0.02 0.01 -0.02 -0.05 -0.04 0.06 0.03 -0.06 34 1 0.05 0.13 0.07 -0.18 0.02 -0.03 -0.06 -0.04 -0.03 35 1 0.04 -0.04 -0.07 0.09 0.04 -0.04 -0.15 0.01 0.10 36 1 -0.11 -0.25 -0.08 -0.11 -0.33 -0.10 0.02 -0.01 0.00 37 1 0.01 0.05 -0.00 0.01 0.06 -0.00 -0.02 0.02 -0.03 38 1 0.16 0.34 0.06 -0.07 -0.12 -0.04 -0.02 0.01 -0.01 39 1 0.19 0.33 0.09 -0.07 -0.15 -0.04 -0.01 0.00 -0.01 40 1 0.03 0.02 0.02 0.02 0.03 0.00 -0.01 0.01 -0.02 41 1 -0.02 0.12 0.02 -0.02 0.20 0.01 -0.26 -0.34 -0.19 42 1 0.06 0.03 -0.06 0.08 0.01 -0.13 0.09 0.03 -0.05 43 1 0.06 -0.15 0.00 0.16 -0.28 0.04 0.31 0.21 0.13 44 1 -0.02 -0.04 0.03 0.05 -0.02 0.07 -0.06 -0.19 -0.11 45 1 0.01 -0.08 -0.04 0.16 -0.17 -0.19 -0.08 -0.19 -0.11 46 1 -0.01 -0.08 -0.13 -0.06 -0.08 0.05 0.07 0.17 0.13 47 1 -0.03 0.02 -0.07 -0.04 0.18 0.23 0.07 -0.16 -0.11 48 1 -0.02 0.08 -0.01 -0.08 -0.21 -0.07 0.10 0.01 0.01 52 53 54 A A A Frequencies -- 727.3864 761.5397 767.3301 Red. masses -- 1.5757 2.9331 4.6635 Frc consts -- 0.4912 1.0022 1.6178 IR Inten -- 31.3437 31.9316 19.0080 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.01 0.01 -0.00 0.00 -0.00 0.01 0.00 -0.03 2 9 -0.01 0.00 0.01 0.01 -0.00 -0.00 -0.07 0.03 0.05 3 9 -0.01 0.01 0.01 0.00 -0.00 -0.00 -0.04 0.01 0.04 4 8 -0.01 0.01 0.00 -0.01 0.00 -0.00 0.05 -0.01 0.00 5 7 0.00 0.01 0.01 -0.01 -0.01 -0.00 0.08 0.11 0.03 6 7 -0.00 -0.01 -0.00 0.00 0.01 -0.00 -0.05 -0.09 0.01 7 7 -0.01 -0.01 0.00 0.01 0.01 -0.00 -0.09 -0.08 0.04 8 7 0.03 0.04 0.02 0.01 0.04 0.02 -0.00 -0.00 -0.00 9 7 -0.00 -0.01 -0.00 -0.00 -0.02 0.00 0.01 -0.01 0.01 10 6 -0.01 -0.00 0.00 0.01 0.01 -0.00 -0.07 -0.07 0.04 11 6 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.09 -0.01 -0.03 12 6 0.02 0.01 -0.02 -0.03 -0.02 0.00 0.28 0.23 -0.08 13 6 0.01 0.02 -0.01 -0.01 -0.00 -0.00 0.05 0.05 0.01 14 6 0.01 0.01 -0.01 0.02 0.00 -0.00 -0.18 -0.05 0.08 15 6 0.00 0.01 0.01 0.00 0.00 0.00 -0.04 -0.09 -0.04 16 6 0.00 -0.06 -0.03 -0.01 -0.02 -0.01 -0.05 0.03 0.08 17 6 -0.04 -0.10 -0.04 0.05 0.12 0.05 0.03 0.01 0.01 18 6 -0.01 -0.02 -0.00 -0.05 -0.16 -0.05 0.02 -0.03 -0.01 19 6 0.01 0.02 0.00 0.03 0.05 0.02 0.01 -0.00 0.01 20 6 0.03 0.06 0.01 0.09 0.18 0.05 0.02 0.01 0.02 21 6 -0.01 -0.03 -0.01 -0.04 -0.06 -0.01 -0.03 -0.00 0.01 22 6 0.02 0.05 0.00 0.04 0.10 0.03 -0.01 0.02 0.01 23 6 -0.04 -0.08 -0.02 -0.09 -0.17 -0.04 -0.01 -0.01 -0.01 24 6 0.02 0.04 0.01 0.04 0.10 0.01 0.00 0.02 -0.02 25 6 -0.02 -0.05 -0.01 -0.03 -0.06 -0.03 -0.00 -0.00 -0.02 26 6 -0.01 -0.01 -0.00 -0.00 0.01 0.00 0.07 -0.01 -0.03 27 6 -0.01 0.01 -0.00 -0.01 0.00 0.00 0.08 -0.04 -0.02 28 6 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 29 6 0.02 -0.00 -0.01 -0.00 -0.00 0.00 0.02 -0.00 -0.05 30 6 0.03 -0.02 0.01 -0.00 -0.00 0.00 0.03 -0.00 -0.03 31 6 0.01 0.00 0.01 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 32 1 -0.01 0.00 0.01 0.01 0.00 -0.00 -0.09 -0.01 0.05 33 1 -0.01 -0.01 -0.00 0.01 0.01 0.00 -0.15 -0.14 -0.01 34 1 -0.04 -0.02 -0.02 -0.01 -0.00 -0.00 -0.01 -0.04 -0.02 35 1 0.01 0.02 0.01 0.02 -0.00 -0.01 -0.21 -0.08 0.09 36 1 0.27 0.85 0.29 -0.20 -0.59 -0.21 -0.01 -0.14 -0.05 37 1 -0.06 -0.14 -0.03 -0.19 -0.37 -0.08 -0.04 -0.02 -0.02 38 1 0.03 0.08 0.01 0.02 0.05 0.02 -0.00 0.01 0.01 39 1 0.05 0.11 0.03 0.02 0.04 0.00 0.00 0.00 -0.01 40 1 -0.04 -0.09 -0.02 -0.20 -0.39 -0.10 -0.05 -0.03 -0.04 41 1 0.00 0.02 -0.00 -0.01 -0.00 0.01 0.10 -0.06 -0.10 42 1 0.01 -0.00 -0.01 -0.01 0.01 0.01 0.08 -0.02 -0.05 43 1 0.02 -0.03 0.00 -0.00 0.00 0.01 0.05 0.01 -0.06 44 1 0.02 0.01 0.00 -0.03 -0.02 0.01 0.29 0.24 -0.08 45 1 0.03 -0.02 -0.03 -0.02 -0.03 -0.00 0.27 0.26 -0.06 46 1 -0.01 0.01 0.04 -0.01 -0.02 -0.02 0.06 0.05 -0.03 47 1 -0.00 0.03 0.06 -0.01 0.03 0.02 0.05 -0.30 -0.29 48 1 -0.01 -0.06 -0.01 -0.01 0.01 0.00 0.10 0.08 0.01 55 56 57 A A A Frequencies -- 778.7556 784.8015 789.6306 Red. masses -- 5.5456 5.6356 3.7045 Frc consts -- 1.9815 2.0451 1.3609 IR Inten -- 53.2129 4.5887 10.3552 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.01 0.01 0.03 -0.02 0.03 -0.05 0.00 0.04 2 9 -0.19 0.08 0.12 -0.05 0.03 0.03 0.06 -0.03 -0.03 3 9 -0.10 0.03 0.09 -0.03 0.01 0.03 0.04 -0.01 -0.03 4 8 0.04 -0.03 -0.01 -0.05 0.02 -0.00 0.09 -0.03 0.02 5 7 -0.02 -0.07 -0.06 0.00 0.01 0.01 0.01 0.01 0.00 6 7 0.02 0.04 0.01 0.00 -0.00 0.00 -0.01 -0.01 -0.00 7 7 0.03 0.03 -0.01 -0.00 -0.00 -0.00 -0.01 -0.01 0.01 8 7 0.05 -0.03 0.02 0.03 0.02 -0.06 0.15 -0.08 0.02 9 7 0.01 -0.01 0.01 -0.12 0.08 -0.11 -0.03 0.02 -0.03 10 6 0.03 0.03 -0.02 -0.00 -0.00 0.00 -0.01 -0.01 0.01 11 6 0.04 0.00 0.02 -0.00 0.00 0.00 -0.01 0.00 -0.01 12 6 -0.17 0.01 0.18 0.01 -0.00 -0.03 0.03 0.04 0.03 13 6 -0.01 -0.03 0.01 -0.01 0.00 -0.01 0.01 -0.01 0.01 14 6 -0.05 0.06 -0.08 0.06 -0.09 0.11 -0.16 0.11 -0.13 15 6 -0.01 0.02 -0.01 0.02 0.00 0.05 -0.04 -0.02 -0.07 16 6 0.09 -0.00 -0.02 -0.02 -0.02 0.01 0.20 -0.01 -0.03 17 6 -0.02 0.01 0.01 -0.07 0.04 -0.03 -0.08 0.04 0.01 18 6 -0.01 -0.00 0.03 -0.09 0.05 -0.12 -0.06 0.02 0.03 19 6 0.01 -0.00 0.00 -0.09 0.06 -0.08 -0.02 0.02 -0.03 20 6 0.01 -0.00 0.01 -0.11 0.09 -0.11 -0.03 0.04 -0.03 21 6 -0.02 0.00 -0.00 0.23 -0.07 -0.11 0.07 -0.02 -0.06 22 6 -0.01 0.01 -0.00 0.18 -0.05 -0.08 0.05 -0.00 -0.05 23 6 -0.01 -0.00 -0.00 0.06 -0.06 0.06 0.01 -0.03 0.02 24 6 0.01 0.00 -0.01 -0.07 -0.00 0.19 -0.02 0.00 0.06 25 6 0.01 -0.00 -0.02 -0.08 -0.02 0.24 -0.01 -0.01 0.06 26 6 0.11 -0.15 -0.11 0.07 0.02 -0.01 -0.08 -0.02 0.02 27 6 0.25 -0.14 -0.06 0.07 -0.03 -0.02 -0.08 0.04 0.03 28 6 -0.03 0.01 -0.01 -0.01 0.01 -0.00 0.01 -0.01 0.00 29 6 0.07 0.04 -0.12 0.01 -0.01 -0.04 -0.01 0.01 0.05 30 6 0.04 0.01 -0.10 0.02 -0.01 -0.02 -0.03 0.02 0.02 31 6 0.01 0.03 -0.00 -0.01 -0.02 -0.00 0.01 0.02 -0.00 32 1 0.04 -0.00 -0.04 -0.00 0.00 0.00 -0.01 -0.01 0.01 33 1 0.05 0.05 0.04 -0.00 -0.02 -0.02 -0.02 0.01 0.02 34 1 0.10 -0.09 -0.03 -0.03 0.02 -0.00 0.06 -0.15 -0.04 35 1 -0.01 0.14 0.01 0.02 -0.17 0.05 -0.15 0.21 0.10 36 1 -0.03 -0.03 -0.00 -0.01 -0.06 -0.01 -0.09 -0.11 -0.01 37 1 -0.02 0.01 -0.03 0.26 -0.23 0.12 0.07 -0.08 -0.01 38 1 -0.01 0.01 -0.00 0.04 -0.03 -0.12 -0.02 0.01 -0.06 39 1 0.01 -0.01 -0.00 -0.11 0.05 0.06 -0.04 -0.00 0.03 40 1 -0.01 -0.01 -0.02 0.18 -0.16 0.29 0.07 -0.10 0.08 41 1 0.45 -0.02 -0.23 0.05 -0.11 -0.11 -0.07 0.12 0.13 42 1 0.14 -0.13 -0.18 0.08 0.04 -0.02 -0.08 -0.06 0.02 43 1 0.02 -0.06 -0.21 0.07 0.05 -0.01 -0.08 -0.05 -0.00 44 1 -0.15 0.06 0.17 0.01 -0.01 0.03 0.04 0.05 -0.06 45 1 -0.12 0.05 0.19 0.06 -0.05 -0.05 -0.03 0.12 0.06 46 1 0.04 0.16 0.18 -0.03 -0.15 -0.21 0.09 0.29 0.36 47 1 0.06 -0.09 0.02 -0.06 0.10 -0.05 0.12 -0.27 -0.03 48 1 0.08 -0.16 -0.06 -0.06 0.29 0.13 0.17 -0.40 -0.17 58 59 60 A A A Frequencies -- 819.5779 833.8955 842.2215 Red. masses -- 1.4624 1.3708 1.3600 Frc consts -- 0.5788 0.5616 0.5684 IR Inten -- 51.8627 15.6505 11.1470 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 2 9 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 3 9 -0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 4 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 5 7 0.00 0.00 0.00 -0.01 0.01 0.03 -0.00 -0.00 -0.00 6 7 0.00 -0.00 0.00 0.00 0.01 0.01 0.00 0.00 -0.00 7 7 -0.00 0.00 0.00 -0.01 0.02 0.03 0.00 0.00 -0.00 8 7 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 9 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 10 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 11 6 0.00 -0.01 -0.01 0.03 -0.09 -0.15 0.00 -0.00 0.00 12 6 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 13 6 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 14 6 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 15 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 16 6 0.01 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 17 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.02 18 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.04 -0.01 19 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 20 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.03 0.06 0.01 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.04 -0.10 -0.03 22 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.03 -0.08 -0.02 23 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 0.03 0.01 24 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.04 0.01 25 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.03 0.01 26 6 -0.02 -0.03 -0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.00 27 6 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 28 6 0.04 0.06 0.03 -0.00 -0.00 -0.00 0.00 0.00 0.00 29 6 -0.06 -0.08 -0.04 0.01 0.01 0.00 0.00 -0.00 0.00 30 6 -0.06 -0.08 -0.04 0.01 0.00 0.01 0.00 -0.00 0.00 31 6 0.05 0.07 0.03 -0.01 -0.01 -0.00 0.00 0.00 0.00 32 1 -0.00 0.00 0.00 -0.01 0.04 0.06 0.00 -0.00 -0.00 33 1 -0.01 0.04 0.07 -0.13 0.52 0.82 0.00 -0.00 -0.00 34 1 0.01 -0.01 -0.00 -0.01 0.01 0.00 -0.00 -0.00 -0.00 35 1 0.01 0.02 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 36 1 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.04 0.02 0.04 37 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.29 0.58 0.12 38 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.27 0.56 0.12 39 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.11 -0.22 -0.05 40 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.11 -0.24 -0.04 41 1 -0.06 -0.10 -0.04 0.00 0.00 -0.00 0.00 0.00 0.00 42 1 0.36 0.53 0.23 -0.03 -0.05 -0.02 0.00 0.00 0.00 43 1 0.36 0.53 0.22 -0.02 -0.04 -0.02 0.00 0.00 0.00 44 1 -0.00 0.02 0.02 -0.01 -0.01 -0.01 -0.00 -0.00 0.00 45 1 0.01 0.01 0.01 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 46 1 0.00 0.01 0.02 0.00 0.00 -0.01 -0.00 0.00 0.00 47 1 0.00 -0.00 0.01 -0.00 -0.01 -0.01 0.00 0.00 0.00 48 1 0.00 -0.03 -0.01 0.00 0.02 0.01 -0.00 -0.01 -0.00 61 62 63 A A A Frequencies -- 857.4105 872.2391 875.3153 Red. masses -- 1.6339 1.8194 2.6123 Frc consts -- 0.7077 0.8155 1.1792 IR Inten -- 34.4708 33.9416 26.9665 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 -0.01 -0.01 0.02 -0.05 -0.02 0.04 -0.08 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 -0.01 -0.01 -0.00 0.00 0.01 0.01 4 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 5 7 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.01 6 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 7 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 8 7 0.00 0.01 0.01 -0.02 -0.00 0.02 -0.03 -0.00 0.03 9 7 0.00 0.01 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 10 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 12 6 -0.00 0.00 0.00 -0.01 -0.02 0.00 -0.02 0.02 0.02 13 6 0.00 0.00 -0.00 0.03 0.03 -0.01 -0.00 -0.01 -0.01 14 6 -0.00 0.00 -0.00 -0.01 0.01 -0.01 0.01 0.03 -0.04 15 6 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.00 -0.02 16 6 -0.00 -0.01 0.00 -0.03 0.00 0.03 -0.03 0.00 0.03 17 6 0.02 0.01 0.03 0.07 -0.06 0.10 0.11 -0.11 0.18 18 6 -0.02 -0.07 -0.02 0.04 -0.02 0.03 0.07 -0.03 0.05 19 6 -0.02 -0.03 -0.01 -0.00 0.01 -0.00 -0.00 0.01 -0.00 20 6 0.05 0.11 0.03 0.00 -0.02 0.00 0.01 -0.03 0.01 21 6 -0.01 -0.04 -0.01 0.02 0.00 -0.03 0.04 0.00 -0.04 22 6 -0.00 -0.01 -0.01 0.02 0.01 -0.05 0.03 0.02 -0.08 23 6 0.03 0.07 0.02 0.00 -0.01 0.00 0.01 -0.02 0.01 24 6 -0.06 -0.09 -0.02 -0.04 0.02 0.02 -0.07 0.04 0.04 25 6 -0.05 -0.09 -0.02 -0.03 0.01 0.03 -0.05 0.02 0.05 26 6 -0.00 -0.00 -0.00 0.01 0.02 -0.00 -0.02 -0.02 -0.02 27 6 -0.00 -0.00 -0.00 -0.08 -0.10 -0.06 0.06 0.10 0.04 28 6 0.00 0.00 0.00 0.04 0.05 0.02 -0.03 -0.04 -0.02 29 6 0.00 -0.00 0.00 -0.01 -0.03 -0.00 0.02 0.02 0.02 30 6 0.00 -0.00 0.00 0.01 -0.00 0.01 -0.00 -0.02 0.00 31 6 0.00 0.00 0.00 0.01 0.02 0.01 -0.01 -0.01 -0.00 32 1 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.04 -0.07 33 1 0.00 -0.00 -0.00 0.01 0.00 -0.01 0.00 -0.01 -0.00 34 1 -0.00 0.00 0.00 -0.03 0.01 0.00 0.01 0.02 0.02 35 1 0.00 0.01 0.00 -0.01 0.01 -0.01 0.04 0.07 -0.04 36 1 0.02 -0.06 0.02 0.16 -0.08 0.15 0.27 -0.15 0.28 37 1 0.06 0.11 0.02 0.02 -0.05 -0.00 0.02 -0.08 -0.00 38 1 0.06 0.13 0.02 -0.05 -0.03 -0.07 -0.08 -0.04 -0.12 39 1 0.28 0.64 0.13 -0.08 -0.01 -0.03 -0.13 -0.01 -0.05 40 1 0.26 0.55 0.13 -0.04 -0.03 0.03 -0.07 -0.04 0.05 41 1 0.00 0.01 0.00 0.45 0.71 0.30 -0.40 -0.58 -0.25 42 1 0.00 0.00 0.00 0.09 0.15 0.08 -0.09 -0.13 -0.05 43 1 0.00 0.00 0.00 -0.04 -0.08 -0.03 0.06 0.08 0.03 44 1 -0.00 0.00 0.00 -0.01 -0.03 -0.03 -0.02 0.03 0.07 45 1 -0.00 -0.00 0.00 -0.03 -0.02 0.01 0.02 -0.00 0.00 46 1 0.00 0.01 0.01 0.00 0.00 0.00 -0.00 0.02 0.05 47 1 0.00 -0.01 0.00 0.00 -0.02 -0.02 0.01 -0.00 0.04 48 1 0.00 -0.02 -0.01 0.01 -0.02 -0.01 0.00 -0.11 -0.06 64 65 66 A A A Frequencies -- 878.9922 897.9675 927.4819 Red. masses -- 1.3718 4.2293 4.9066 Frc consts -- 0.6245 2.0093 2.4868 IR Inten -- 7.2418 23.5579 4.4712 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.01 0.02 -0.04 2 9 -0.00 0.00 0.00 -0.05 0.02 0.04 0.00 0.00 -0.00 3 9 0.00 -0.00 -0.00 0.08 -0.03 -0.06 -0.00 0.00 0.00 4 8 -0.00 0.00 -0.00 -0.12 0.12 -0.03 0.01 -0.01 0.01 5 7 -0.00 0.00 0.01 0.00 0.02 0.04 0.00 0.01 0.00 6 7 -0.00 0.01 0.02 -0.04 0.02 -0.02 0.01 -0.01 0.01 7 7 -0.00 0.02 0.03 0.00 -0.01 0.01 -0.00 -0.00 0.00 8 7 -0.00 -0.00 0.00 0.02 -0.01 -0.01 0.18 0.01 -0.20 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 10 6 0.03 -0.09 -0.15 -0.00 -0.01 0.02 -0.00 -0.00 0.00 11 6 0.00 0.01 0.01 -0.01 0.03 -0.03 -0.00 -0.00 0.00 12 6 -0.00 -0.00 0.00 0.17 -0.16 -0.07 -0.01 0.02 -0.01 13 6 -0.00 -0.00 0.00 -0.03 -0.05 0.17 -0.01 -0.01 -0.01 14 6 0.00 0.00 -0.00 0.03 0.04 -0.03 -0.00 -0.04 0.01 15 6 0.00 0.00 -0.00 0.03 -0.00 -0.05 0.02 0.01 0.07 16 6 -0.00 0.00 0.00 0.03 0.02 -0.01 0.05 -0.01 -0.05 17 6 0.01 -0.01 0.01 0.00 -0.02 0.06 -0.15 -0.07 0.35 18 6 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.13 0.09 -0.12 19 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.01 20 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.06 0.04 -0.06 21 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.05 0.00 0.07 22 6 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.03 0.00 0.13 23 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.01 -0.02 24 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.12 -0.05 -0.05 25 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.05 -0.01 -0.05 26 6 -0.00 -0.00 0.00 0.01 -0.07 0.15 0.00 0.01 -0.00 27 6 0.00 0.00 0.00 0.06 -0.10 0.12 -0.00 0.01 -0.00 28 6 -0.00 -0.00 -0.00 -0.03 0.01 0.03 0.00 0.00 -0.00 29 6 -0.00 0.00 -0.00 -0.03 0.09 -0.15 -0.01 -0.02 -0.00 30 6 -0.00 0.00 -0.00 -0.08 0.09 -0.08 0.02 0.02 0.01 31 6 0.00 -0.00 -0.00 0.05 -0.03 -0.01 -0.01 -0.00 -0.00 32 1 -0.16 0.51 0.82 0.01 -0.08 -0.02 -0.00 0.01 -0.01 33 1 0.01 -0.04 -0.07 -0.01 0.08 0.00 -0.01 -0.01 0.00 34 1 0.01 -0.00 -0.00 0.10 -0.07 -0.10 0.02 -0.04 -0.00 35 1 0.00 0.01 -0.00 0.07 0.08 -0.07 -0.05 -0.14 -0.08 36 1 0.01 -0.01 0.01 0.03 -0.04 0.08 0.14 -0.19 0.52 37 1 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.04 0.00 0.12 38 1 -0.00 -0.00 -0.01 -0.01 -0.01 -0.01 0.02 -0.13 0.14 39 1 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.15 -0.09 0.04 40 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.06 -0.01 -0.06 41 1 -0.01 -0.02 -0.01 0.12 -0.09 0.04 -0.01 -0.01 -0.01 42 1 -0.00 -0.00 -0.00 0.08 0.02 -0.17 0.09 0.13 0.06 43 1 -0.00 0.00 0.00 -0.18 0.08 0.11 -0.09 -0.14 -0.07 44 1 0.00 0.00 -0.00 0.17 -0.21 -0.53 -0.02 0.02 0.08 45 1 -0.01 -0.00 0.00 -0.23 0.10 0.08 0.07 -0.01 -0.04 46 1 -0.00 -0.00 0.00 -0.06 -0.09 0.03 -0.01 -0.08 -0.15 47 1 0.00 0.00 0.01 -0.02 0.13 0.18 -0.05 0.09 -0.05 48 1 -0.00 -0.01 -0.01 -0.07 -0.23 -0.11 -0.05 0.28 0.14 67 68 69 A A A Frequencies -- 930.8362 943.8953 965.0536 Red. masses -- 1.3374 2.4750 6.6778 Frc consts -- 0.6828 1.2992 3.6643 IR Inten -- 2.0178 18.9929 15.8396 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 2 9 0.00 -0.01 -0.00 -0.02 0.01 0.01 -0.00 0.00 0.00 3 9 -0.01 0.01 0.01 0.05 -0.02 -0.04 0.00 -0.00 -0.00 4 8 -0.01 0.01 0.00 0.07 -0.06 -0.00 -0.01 0.00 -0.00 5 7 0.00 -0.01 -0.00 -0.01 0.03 0.00 0.08 -0.09 0.07 6 7 -0.01 0.01 -0.01 0.07 -0.05 0.04 -0.09 -0.19 0.10 7 7 0.00 0.00 0.00 -0.02 -0.00 -0.01 0.08 0.41 -0.23 8 7 0.01 0.00 -0.02 -0.01 0.00 0.01 0.00 -0.00 -0.00 9 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.32 -0.05 -0.02 11 6 0.00 0.00 -0.00 0.00 -0.02 0.01 0.22 -0.03 0.05 12 6 0.02 -0.03 0.02 -0.11 0.12 -0.12 0.05 -0.00 0.00 13 6 0.02 0.02 0.00 -0.08 -0.03 -0.02 0.01 0.01 0.00 14 6 -0.01 -0.00 0.01 0.01 -0.01 -0.02 -0.00 0.01 0.01 15 6 -0.00 -0.01 0.00 0.01 0.03 0.01 0.00 -0.01 -0.01 16 6 0.00 -0.00 0.00 0.01 -0.00 -0.01 -0.01 -0.00 0.01 17 6 -0.01 -0.00 0.02 0.01 -0.00 -0.00 -0.00 0.00 0.00 18 6 -0.01 0.01 -0.01 0.01 -0.00 0.01 -0.00 0.00 -0.00 19 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 20 6 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 21 6 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 22 6 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 23 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 24 6 0.01 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 25 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 26 6 0.01 0.01 -0.01 0.02 0.01 0.11 -0.00 -0.01 0.00 27 6 -0.02 -0.02 -0.03 -0.02 -0.07 0.10 0.00 -0.00 0.01 28 6 0.00 -0.00 -0.01 -0.03 0.00 0.03 -0.00 0.00 0.00 29 6 0.06 0.07 0.05 -0.00 0.09 -0.09 -0.00 0.00 -0.01 30 6 -0.05 -0.09 -0.03 -0.05 0.01 -0.04 -0.00 0.00 -0.00 31 6 0.00 0.02 0.01 0.02 -0.02 0.00 0.00 -0.00 0.00 32 1 0.00 -0.01 0.01 -0.01 0.08 -0.06 -0.31 -0.33 0.11 33 1 0.01 0.01 -0.01 -0.03 -0.06 0.05 -0.06 -0.46 0.31 34 1 -0.03 0.01 -0.00 0.10 -0.05 0.01 -0.00 0.01 0.00 35 1 -0.02 -0.02 0.00 0.01 -0.01 -0.04 -0.00 0.01 0.02 36 1 0.01 -0.01 0.03 0.00 -0.00 -0.00 0.00 0.00 0.00 37 1 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 38 1 0.00 -0.01 0.01 -0.00 0.00 -0.01 0.00 -0.00 0.00 39 1 0.01 -0.01 0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 40 1 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 41 1 0.08 0.14 0.04 0.08 0.09 0.19 -0.00 -0.01 0.00 42 1 -0.36 -0.52 -0.20 -0.08 -0.15 -0.19 0.00 0.01 -0.00 43 1 0.39 0.53 0.21 -0.02 0.20 0.24 -0.01 -0.01 0.01 44 1 0.02 -0.03 -0.10 -0.15 0.09 0.52 0.08 0.05 -0.01 45 1 -0.08 0.03 0.05 0.42 -0.20 -0.31 0.02 -0.02 -0.00 46 1 0.00 -0.01 -0.03 -0.01 0.00 0.02 -0.00 -0.02 -0.01 47 1 -0.00 -0.02 -0.03 -0.01 0.08 0.07 0.00 -0.01 -0.01 48 1 0.00 0.04 0.02 -0.02 -0.01 -0.00 -0.00 -0.02 -0.01 70 71 72 A A A Frequencies -- 967.9649 979.2231 998.5450 Red. masses -- 1.3113 1.3140 2.3604 Frc consts -- 0.7239 0.7424 1.3866 IR Inten -- 0.0631 0.1311 7.5608 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 2 9 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 3 9 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.01 4 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.05 0.00 -0.02 5 7 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.02 -0.02 6 7 0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 0.01 0.00 7 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 8 7 0.00 -0.00 -0.01 0.00 0.00 0.00 0.01 0.01 -0.02 9 7 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.02 0.02 -0.01 11 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.02 0.02 12 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.07 -0.01 -0.03 13 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.12 0.09 0.02 14 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.07 0.08 0.15 15 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.07 -0.12 -0.11 16 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.06 -0.01 0.07 17 6 0.00 -0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 18 6 0.00 0.01 0.00 -0.00 -0.01 -0.00 -0.02 0.03 -0.06 19 6 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 20 6 -0.01 -0.01 -0.00 0.01 0.02 0.00 -0.03 0.02 -0.03 21 6 0.05 0.10 0.02 0.00 0.01 0.00 -0.00 0.00 0.01 22 6 -0.05 -0.10 -0.03 -0.00 -0.01 -0.00 -0.01 -0.01 0.04 23 6 0.01 0.02 0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 24 6 0.00 0.00 0.00 0.05 0.10 0.02 0.04 -0.02 -0.02 25 6 -0.00 -0.00 -0.00 -0.05 -0.11 -0.02 0.00 0.00 -0.00 26 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.02 0.00 27 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.03 28 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.01 29 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.03 30 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 31 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 32 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 0.03 -0.01 33 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 0.00 0.01 34 1 0.00 -0.00 0.00 -0.01 0.01 0.00 -0.10 0.06 0.01 35 1 -0.00 -0.00 -0.01 0.00 0.00 0.01 0.24 0.38 0.37 36 1 -0.02 -0.02 -0.00 -0.00 -0.01 -0.00 0.06 -0.02 0.05 37 1 -0.28 -0.59 -0.11 -0.01 -0.02 -0.00 -0.00 -0.01 0.02 38 1 0.30 0.65 0.14 0.00 0.01 0.00 0.01 -0.01 0.05 39 1 0.02 0.04 0.01 -0.28 -0.60 -0.14 0.05 -0.01 -0.00 40 1 -0.01 -0.02 -0.01 0.31 0.63 0.14 0.00 -0.02 -0.01 41 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.05 -0.05 0.04 42 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 0.02 -0.03 43 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.04 -0.01 0.06 44 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.13 -0.12 0.10 45 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.07 -0.15 -0.10 46 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.08 0.14 0.13 47 1 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.12 -0.44 -0.20 48 1 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.19 -0.27 -0.15 73 74 75 A A A Frequencies -- 1013.3991 1029.2329 1036.4802 Red. masses -- 2.8995 2.1551 3.0854 Frc consts -- 1.7544 1.3451 1.9529 IR Inten -- 24.2288 31.3968 5.8775 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.00 0.00 -0.00 2 9 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 3 9 0.03 -0.01 -0.03 -0.01 0.00 0.01 0.00 -0.00 -0.00 4 8 0.06 -0.06 0.00 0.06 -0.04 0.01 0.01 -0.00 0.00 5 7 -0.00 -0.05 -0.01 -0.02 -0.01 -0.00 0.02 -0.02 0.02 6 7 -0.07 0.07 -0.05 0.00 0.01 -0.00 -0.10 0.08 -0.07 7 7 0.02 -0.00 0.01 0.00 -0.00 -0.00 0.02 -0.01 0.01 8 7 0.01 -0.00 0.00 0.06 -0.02 -0.00 -0.03 -0.00 0.03 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 10 6 0.02 0.02 -0.01 0.01 0.01 -0.00 0.02 0.02 -0.01 11 6 0.03 -0.04 0.03 0.01 -0.02 0.01 0.03 -0.06 0.04 12 6 -0.01 -0.03 0.05 -0.02 -0.03 -0.07 0.03 0.03 0.01 13 6 0.11 0.23 -0.08 -0.04 0.11 0.10 -0.05 -0.05 -0.04 14 6 -0.09 0.02 -0.01 -0.08 0.07 0.04 0.02 -0.02 -0.01 15 6 0.01 -0.04 0.05 0.10 -0.01 -0.09 -0.00 0.03 -0.00 16 6 0.00 -0.01 -0.02 -0.07 0.00 0.10 0.01 -0.00 0.00 17 6 -0.00 0.00 -0.01 -0.02 0.01 -0.01 0.03 -0.01 -0.01 18 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.00 0.00 -0.01 19 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.02 0.01 -0.02 21 6 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.13 -0.03 -0.12 22 6 0.01 0.00 -0.02 -0.01 -0.00 0.02 -0.10 0.01 0.16 23 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.02 24 6 -0.02 0.00 0.01 0.02 -0.00 -0.01 0.14 -0.04 -0.13 25 6 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.10 0.01 0.15 26 6 -0.06 -0.03 -0.03 -0.00 -0.02 -0.00 0.01 0.02 -0.00 27 6 0.02 -0.04 0.12 0.01 0.02 -0.05 -0.00 -0.01 0.01 28 6 -0.02 0.00 0.04 0.01 0.00 -0.02 -0.00 -0.00 0.00 29 6 -0.02 0.06 -0.13 0.00 -0.03 0.05 -0.00 0.01 -0.01 30 6 0.01 -0.02 0.03 0.00 0.00 -0.01 0.00 -0.01 0.01 31 6 0.01 -0.00 0.02 0.00 0.01 -0.01 -0.00 -0.00 0.00 32 1 0.03 -0.10 0.07 0.01 0.00 -0.00 0.03 -0.15 0.10 33 1 0.04 -0.04 0.03 0.01 -0.00 0.02 -0.01 -0.14 0.08 34 1 -0.21 0.10 0.04 0.13 -0.07 0.00 0.01 -0.00 0.00 35 1 -0.31 -0.30 -0.11 -0.25 -0.19 -0.07 0.04 0.02 0.04 36 1 -0.04 0.03 -0.02 -0.04 0.02 -0.03 0.10 -0.04 0.02 37 1 0.00 0.01 -0.00 0.00 0.01 -0.04 0.05 0.05 -0.40 38 1 0.00 -0.00 -0.02 -0.03 0.01 0.02 -0.36 0.15 0.12 39 1 -0.01 0.01 0.01 0.01 -0.00 -0.04 0.07 0.05 -0.39 40 1 -0.00 -0.01 -0.00 -0.02 0.01 0.01 -0.39 0.16 0.10 41 1 -0.15 -0.16 0.27 0.05 -0.00 -0.17 0.00 0.02 0.05 42 1 -0.04 0.12 -0.12 -0.01 -0.01 0.06 -0.02 0.01 -0.02 43 1 -0.17 -0.06 0.31 0.08 0.00 -0.15 -0.01 -0.00 0.04 44 1 -0.00 -0.04 -0.11 -0.07 -0.10 0.04 0.09 0.16 0.03 45 1 -0.18 -0.12 0.03 0.05 -0.12 -0.11 0.01 0.03 0.01 46 1 -0.01 -0.15 -0.23 -0.17 -0.36 -0.07 0.00 0.06 0.07 47 1 -0.08 0.04 -0.15 -0.09 0.38 0.34 0.02 0.01 0.05 48 1 -0.08 0.29 0.14 -0.24 -0.35 -0.20 0.02 -0.05 -0.02 76 77 78 A A A Frequencies -- 1038.3289 1065.5502 1080.3941 Red. masses -- 3.6846 2.3735 2.3361 Frc consts -- 2.3405 1.5878 1.6066 IR Inten -- 62.3902 29.6057 96.4418 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.01 0.00 0.01 0.00 -0.00 -0.00 2 9 -0.00 -0.00 0.00 -0.01 0.01 0.01 -0.01 0.00 0.00 3 9 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 8 -0.01 0.00 -0.00 -0.06 0.02 -0.02 0.01 -0.01 -0.00 5 7 -0.02 0.04 -0.05 -0.03 -0.00 -0.00 -0.01 -0.00 0.00 6 7 0.21 -0.18 0.15 -0.02 0.03 -0.02 -0.00 0.01 -0.01 7 7 -0.04 0.02 -0.02 0.01 -0.00 0.00 0.00 0.00 -0.00 8 7 -0.01 -0.00 0.02 0.03 0.00 -0.03 -0.15 0.01 0.11 9 7 0.01 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 -0.05 -0.05 0.02 0.02 0.02 -0.01 0.01 0.00 -0.00 11 6 -0.08 0.16 -0.11 0.03 -0.07 0.05 0.01 -0.02 0.01 12 6 -0.03 -0.07 0.04 -0.04 0.02 -0.08 -0.00 -0.02 -0.04 13 6 0.08 0.09 0.02 0.12 0.03 0.10 0.01 0.09 0.07 14 6 -0.04 0.00 -0.03 -0.03 0.04 -0.04 -0.03 -0.04 -0.01 15 6 -0.01 -0.02 0.04 -0.03 -0.06 0.07 -0.02 0.01 0.02 16 6 0.02 -0.00 -0.03 0.02 0.00 -0.07 0.13 -0.00 -0.09 17 6 0.01 -0.00 -0.01 -0.01 -0.00 0.02 0.06 -0.00 -0.05 18 6 0.01 -0.01 0.02 0.02 -0.03 0.06 -0.05 0.03 -0.05 19 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 20 6 0.00 -0.00 0.00 0.05 -0.03 0.05 -0.06 0.04 -0.06 21 6 0.08 -0.02 -0.07 0.03 -0.01 -0.02 -0.02 0.01 0.02 22 6 -0.06 0.01 0.07 -0.01 0.01 -0.02 -0.00 -0.01 0.03 23 6 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.01 24 6 0.06 -0.02 -0.07 -0.03 0.01 -0.01 0.05 -0.02 0.00 25 6 -0.06 0.01 0.09 -0.02 0.00 0.03 0.02 0.00 -0.04 26 6 -0.02 -0.03 -0.02 0.02 -0.07 0.08 -0.00 -0.04 0.04 27 6 0.01 0.00 0.01 -0.04 0.06 -0.06 -0.01 0.02 -0.03 28 6 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.01 29 6 -0.00 0.00 -0.01 0.02 -0.04 0.07 0.01 -0.02 0.03 30 6 0.00 0.00 0.00 -0.04 0.05 -0.05 -0.01 0.02 -0.02 31 6 0.00 0.00 0.00 0.03 -0.02 -0.00 0.01 -0.01 0.00 32 1 -0.07 0.32 -0.21 0.02 -0.03 0.03 0.01 -0.02 0.01 33 1 0.02 0.33 -0.21 -0.01 -0.14 0.10 0.00 -0.03 0.03 34 1 -0.07 0.02 -0.00 0.08 -0.04 -0.03 0.08 -0.07 -0.02 35 1 -0.11 -0.11 -0.08 0.03 0.03 -0.21 -0.20 -0.18 0.20 36 1 0.00 0.01 -0.01 -0.27 0.13 -0.11 0.65 -0.31 0.25 37 1 0.03 0.04 -0.25 -0.00 0.04 -0.15 0.02 -0.08 0.21 38 1 -0.21 0.09 0.05 -0.07 0.04 -0.04 0.02 -0.01 0.04 39 1 0.03 0.04 -0.22 -0.05 0.04 -0.08 0.08 -0.06 0.10 40 1 -0.23 0.10 0.06 -0.10 0.05 0.02 0.08 -0.03 -0.03 41 1 -0.04 -0.05 0.01 0.06 0.04 -0.29 0.06 0.01 -0.18 42 1 0.01 0.02 -0.00 0.23 -0.17 0.05 0.08 -0.06 0.03 43 1 -0.02 -0.01 0.02 0.03 0.05 -0.18 0.03 0.02 -0.11 44 1 -0.13 -0.27 -0.13 -0.14 -0.15 0.11 -0.05 -0.09 0.00 45 1 -0.13 -0.01 0.07 0.22 -0.05 -0.14 0.05 -0.05 -0.07 46 1 0.01 -0.03 -0.10 0.06 -0.02 -0.20 0.01 0.06 0.04 47 1 -0.03 -0.02 -0.10 -0.03 -0.13 -0.27 0.00 -0.02 -0.01 48 1 -0.01 0.17 0.09 0.02 0.36 0.19 0.02 0.05 0.03 79 80 81 A A A Frequencies -- 1111.8725 1122.2938 1131.9758 Red. masses -- 1.7399 2.3447 2.0030 Frc consts -- 1.2673 1.7400 1.5122 IR Inten -- 28.5406 15.5041 12.0420 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 2 9 -0.02 0.01 0.01 -0.01 0.00 0.01 0.01 -0.01 -0.00 3 9 0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 4 8 -0.02 0.02 -0.01 0.03 -0.00 0.01 -0.06 0.04 -0.01 5 7 0.00 -0.00 -0.01 0.02 -0.01 0.02 -0.03 0.03 -0.02 6 7 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.01 0.00 7 7 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.01 -0.00 0.00 8 7 0.03 -0.02 0.02 0.01 -0.02 0.05 0.06 -0.04 0.05 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 10 6 -0.00 0.00 -0.00 -0.01 -0.01 0.00 0.01 0.01 -0.00 11 6 -0.00 0.00 -0.00 -0.01 0.03 -0.02 0.01 -0.05 0.03 12 6 -0.01 0.02 0.05 0.01 -0.00 0.02 -0.02 0.04 0.00 13 6 0.09 -0.03 -0.08 -0.10 -0.08 -0.04 0.13 -0.07 0.01 14 6 -0.03 -0.06 -0.03 -0.00 0.24 0.01 -0.05 -0.01 -0.08 15 6 0.02 0.06 -0.01 0.04 -0.15 0.02 0.01 0.03 0.02 16 6 -0.05 -0.00 0.08 -0.02 -0.05 0.01 -0.07 -0.01 0.10 17 6 -0.00 0.01 -0.02 0.01 0.01 -0.05 0.00 0.02 -0.05 18 6 -0.01 0.01 -0.02 -0.02 0.01 0.00 -0.03 0.01 -0.00 19 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 20 6 -0.02 0.02 -0.02 -0.03 0.02 -0.01 -0.05 0.02 -0.00 21 6 -0.00 0.00 0.00 0.01 -0.01 0.00 0.02 -0.01 0.00 22 6 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.01 0.01 -0.01 23 6 -0.00 -0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.02 24 6 0.01 -0.01 -0.00 0.03 -0.01 0.00 0.04 -0.02 0.00 25 6 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.01 -0.04 26 6 0.03 -0.03 0.01 0.02 0.01 0.01 -0.01 0.00 -0.01 27 6 -0.06 0.06 -0.04 -0.02 0.01 -0.02 0.01 -0.02 0.04 28 6 -0.00 -0.00 0.02 0.00 -0.00 -0.00 0.00 -0.00 0.00 29 6 0.05 -0.03 -0.00 0.01 -0.01 0.00 -0.03 0.02 -0.01 30 6 -0.06 0.04 0.00 -0.01 0.01 0.00 0.03 -0.02 -0.01 31 6 0.04 -0.04 0.02 0.02 -0.01 -0.00 -0.02 0.02 -0.01 32 1 -0.00 0.01 -0.01 -0.01 -0.01 0.00 0.01 0.05 -0.02 33 1 -0.01 -0.01 0.00 0.03 0.10 -0.06 -0.05 -0.15 0.09 34 1 -0.15 0.08 0.01 0.06 -0.01 0.01 -0.02 0.02 -0.02 35 1 -0.01 -0.06 -0.10 0.09 0.27 -0.20 0.10 0.06 -0.39 36 1 0.10 -0.05 0.03 0.28 -0.10 0.10 0.28 -0.13 0.09 37 1 0.01 -0.02 0.05 0.05 -0.05 0.13 0.08 -0.08 0.20 38 1 -0.00 -0.00 0.01 -0.08 0.05 -0.02 -0.15 0.08 -0.04 39 1 0.02 -0.02 0.03 0.06 -0.05 0.11 0.10 -0.09 0.19 40 1 0.03 -0.02 -0.01 -0.04 0.03 -0.03 -0.09 0.06 -0.06 41 1 -0.06 0.06 -0.06 -0.00 0.04 -0.00 -0.06 -0.04 0.17 42 1 0.63 -0.40 -0.07 0.15 -0.10 -0.01 -0.37 0.24 0.03 43 1 -0.29 0.02 0.40 -0.08 0.00 0.13 0.16 -0.01 -0.24 44 1 -0.01 0.01 -0.01 0.11 0.19 0.02 -0.14 -0.18 0.00 45 1 -0.02 0.02 0.05 -0.12 -0.07 0.02 0.19 0.19 0.03 46 1 -0.04 0.01 0.09 0.04 -0.29 -0.42 -0.02 -0.03 -0.04 47 1 0.01 0.10 0.13 -0.09 -0.01 -0.28 -0.01 0.06 0.01 48 1 -0.04 -0.13 -0.06 -0.08 0.29 0.13 -0.05 0.04 0.02 82 83 84 A A A Frequencies -- 1144.2758 1163.0866 1170.5285 Red. masses -- 1.4043 1.8491 1.8599 Frc consts -- 1.0833 1.4738 1.5014 IR Inten -- 15.6948 89.5941 26.7393 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 2 9 0.00 -0.00 0.00 0.01 -0.00 -0.01 -0.01 0.00 0.00 3 9 -0.00 0.00 0.00 -0.03 0.01 0.03 -0.00 0.00 0.00 4 8 -0.01 0.01 -0.00 -0.02 0.02 0.01 0.01 -0.01 0.00 5 7 -0.01 0.01 -0.01 -0.06 0.04 -0.02 0.04 0.05 -0.02 6 7 0.00 -0.00 0.00 0.02 -0.01 0.01 0.02 0.00 0.00 7 7 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.03 0.07 -0.05 8 7 -0.00 -0.02 0.05 -0.04 0.02 -0.02 0.01 -0.00 0.00 9 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 0.00 0.00 -0.00 0.02 0.01 -0.00 0.15 -0.08 0.08 11 6 0.00 -0.01 0.01 0.02 -0.05 0.04 -0.12 0.05 -0.05 12 6 -0.00 0.01 0.00 -0.00 0.00 -0.02 -0.04 -0.03 0.01 13 6 0.03 -0.03 -0.01 0.01 -0.07 0.07 -0.02 0.02 0.01 14 6 -0.02 0.03 -0.03 -0.04 0.03 0.05 0.01 0.00 -0.01 15 6 0.01 -0.01 0.01 0.04 -0.02 -0.02 -0.01 -0.00 0.00 16 6 -0.01 -0.01 0.03 0.06 0.00 -0.07 -0.01 -0.00 0.01 17 6 0.01 -0.00 -0.01 0.00 -0.00 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 0.01 -0.06 0.02 -0.01 0.01 -0.00 0.00 -0.00 21 6 -0.06 0.03 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 22 6 0.01 -0.02 0.08 -0.00 0.00 -0.01 0.00 -0.00 0.00 23 6 0.03 -0.01 -0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 24 6 -0.04 0.02 -0.02 -0.01 0.00 0.00 0.00 -0.00 -0.00 25 6 0.02 -0.02 0.05 -0.00 0.00 0.00 0.00 0.00 -0.00 26 6 0.00 -0.00 -0.00 0.00 0.05 -0.12 -0.00 -0.00 -0.00 27 6 -0.00 -0.00 0.01 0.03 -0.01 -0.02 -0.00 0.00 -0.00 28 6 0.00 -0.00 0.00 0.05 -0.02 -0.03 0.01 -0.00 -0.00 29 6 -0.00 0.00 -0.00 0.03 -0.00 -0.04 -0.00 -0.00 0.01 30 6 0.00 -0.00 -0.00 -0.01 -0.02 0.05 0.00 -0.00 -0.00 31 6 -0.00 0.00 -0.00 -0.03 0.02 -0.01 0.02 -0.01 -0.01 32 1 0.00 0.02 -0.01 0.02 0.07 -0.04 0.19 -0.45 0.32 33 1 -0.01 -0.04 0.02 -0.07 -0.20 0.11 -0.49 -0.51 0.23 34 1 0.02 -0.00 -0.00 0.20 -0.11 -0.03 0.00 -0.00 0.00 35 1 0.01 0.04 -0.12 -0.10 0.00 0.18 0.03 0.01 -0.04 36 1 0.09 -0.03 0.03 -0.03 0.01 -0.00 0.00 -0.00 -0.00 37 1 -0.15 0.12 -0.29 -0.00 0.00 -0.02 0.00 -0.00 0.00 38 1 0.37 -0.20 0.15 -0.01 0.01 -0.01 -0.00 -0.00 0.00 39 1 -0.16 0.17 -0.43 -0.01 -0.00 0.01 0.00 -0.00 0.00 40 1 0.49 -0.27 0.14 -0.06 0.03 -0.00 0.01 -0.00 0.00 41 1 -0.02 -0.00 0.05 -0.21 -0.03 0.39 -0.02 -0.00 0.01 42 1 -0.07 0.04 0.01 0.14 -0.07 -0.05 -0.01 0.01 0.01 43 1 0.03 -0.00 -0.04 -0.23 -0.04 0.45 -0.02 -0.00 0.03 44 1 -0.03 -0.04 -0.00 -0.14 -0.25 -0.04 -0.06 -0.07 0.00 45 1 0.04 0.06 0.02 0.21 0.32 0.07 -0.07 -0.07 -0.00 46 1 -0.00 -0.05 -0.07 -0.04 -0.13 -0.06 0.01 0.03 0.00 47 1 -0.02 0.02 -0.03 -0.03 0.08 0.04 0.00 -0.03 -0.03 48 1 -0.03 0.05 0.03 -0.07 -0.02 -0.02 0.02 0.02 0.01 85 86 87 A A A Frequencies -- 1183.6737 1201.2993 1212.9697 Red. masses -- 2.5256 1.2190 1.9535 Frc consts -- 2.0849 1.0365 1.6934 IR Inten -- 16.1764 11.3087 146.9978 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 2 9 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.06 0.02 0.04 3 9 -0.03 0.01 0.03 -0.00 0.00 0.00 -0.04 0.01 0.03 4 8 0.01 -0.03 0.01 -0.00 -0.00 0.00 -0.02 0.01 -0.01 5 7 0.01 -0.01 0.02 0.00 -0.00 0.00 0.05 -0.04 0.02 6 7 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.01 0.01 -0.01 7 7 -0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.02 -0.00 -0.00 8 7 0.06 -0.03 0.03 0.00 -0.01 0.01 -0.01 0.01 -0.01 9 7 -0.00 0.00 -0.00 0.02 -0.02 0.02 -0.00 0.00 -0.00 10 6 -0.03 0.00 -0.01 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 11 6 0.02 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.04 -0.03 12 6 0.02 -0.04 -0.07 -0.00 -0.00 -0.00 -0.02 0.02 0.01 13 6 -0.11 0.12 0.16 -0.00 0.00 0.00 0.06 -0.01 0.01 14 6 0.08 -0.05 -0.12 0.00 -0.00 -0.01 -0.04 -0.02 0.02 15 6 -0.09 0.02 0.04 -0.00 0.00 0.00 0.02 0.01 -0.01 16 6 -0.07 0.00 0.08 -0.00 -0.00 0.01 0.02 0.01 -0.02 17 6 -0.00 0.01 -0.02 -0.01 0.00 -0.01 -0.00 -0.00 0.00 18 6 -0.00 0.00 -0.00 -0.01 0.01 -0.02 -0.00 -0.00 0.00 19 6 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.00 0.00 -0.00 20 6 -0.02 0.01 -0.01 0.01 -0.01 0.00 0.01 -0.00 0.00 21 6 -0.00 0.00 -0.00 0.01 0.01 -0.05 0.00 -0.00 0.00 22 6 -0.00 -0.00 0.01 0.03 -0.02 -0.00 -0.00 0.00 -0.00 23 6 0.00 -0.00 0.00 -0.06 0.04 -0.06 0.00 -0.00 0.00 24 6 0.01 -0.00 -0.01 -0.01 -0.00 0.04 -0.00 0.00 -0.00 25 6 0.01 -0.00 -0.01 -0.03 0.01 0.03 0.00 -0.00 0.00 26 6 -0.02 0.03 -0.08 0.00 -0.00 -0.00 0.07 -0.05 0.01 27 6 0.03 -0.00 -0.04 -0.00 0.00 -0.00 -0.05 0.04 -0.01 28 6 0.05 -0.02 -0.04 0.00 -0.00 -0.00 0.08 -0.03 -0.06 29 6 0.02 -0.01 -0.01 0.00 -0.00 0.00 -0.01 -0.01 0.03 30 6 -0.00 -0.01 0.03 -0.00 0.00 -0.00 -0.02 0.03 -0.05 31 6 0.00 0.01 -0.03 0.00 -0.00 -0.00 0.14 -0.07 -0.07 32 1 -0.03 0.00 -0.01 -0.00 -0.00 0.00 -0.01 -0.12 0.07 33 1 0.10 0.13 -0.06 0.00 0.01 -0.00 0.07 0.19 -0.09 34 1 0.25 -0.13 -0.01 0.01 -0.01 -0.00 0.11 -0.04 -0.01 35 1 0.24 0.02 -0.46 0.01 0.01 -0.03 -0.01 0.03 0.08 36 1 0.07 -0.03 0.01 0.09 -0.04 0.04 -0.00 -0.00 0.00 37 1 0.01 -0.01 0.04 -0.09 0.12 -0.39 0.00 -0.00 0.01 38 1 -0.02 0.01 0.01 0.56 -0.28 0.09 -0.02 0.01 -0.01 39 1 0.00 0.00 -0.03 0.10 -0.15 0.47 -0.01 0.01 -0.02 40 1 0.09 -0.04 0.01 -0.33 0.16 -0.02 -0.00 0.00 0.00 41 1 -0.11 -0.03 0.19 -0.01 -0.00 0.01 -0.42 0.01 0.61 42 1 0.08 -0.04 -0.01 -0.01 0.00 0.00 -0.29 0.17 0.07 43 1 -0.19 -0.03 0.37 -0.00 0.00 0.00 -0.02 0.03 -0.05 44 1 0.05 0.03 0.02 0.00 0.01 0.00 0.07 0.18 0.08 45 1 -0.01 -0.10 -0.09 -0.00 -0.01 -0.00 -0.09 -0.29 -0.10 46 1 0.10 0.29 0.09 0.00 0.01 -0.00 -0.03 -0.06 0.01 47 1 0.04 -0.21 -0.13 0.00 -0.01 -0.01 0.00 0.05 0.05 48 1 0.17 0.12 0.08 0.00 0.00 0.00 -0.05 -0.03 -0.02 88 89 90 A A A Frequencies -- 1225.7839 1233.3604 1239.1149 Red. masses -- 1.8811 2.3491 2.3111 Frc consts -- 1.6652 2.1054 2.0907 IR Inten -- 42.3000 10.9880 13.5313 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.02 -0.01 0.01 -0.01 0.00 -0.00 2 9 -0.04 0.02 0.03 -0.00 0.00 0.00 0.04 -0.02 -0.03 3 9 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 4 8 0.04 -0.02 0.00 0.00 -0.00 -0.00 -0.04 0.01 0.00 5 7 -0.01 0.06 -0.03 0.04 0.02 -0.00 0.15 0.01 0.02 6 7 -0.05 -0.04 0.01 -0.05 -0.02 0.00 -0.11 -0.03 -0.00 7 7 0.08 -0.03 0.03 0.04 -0.02 0.02 0.06 -0.04 0.04 8 7 -0.00 -0.00 0.01 0.02 0.01 -0.07 -0.01 -0.00 0.02 9 7 -0.01 0.00 -0.01 0.03 -0.02 0.03 -0.01 0.01 -0.01 10 6 -0.01 0.03 -0.02 -0.00 0.01 -0.01 -0.01 0.02 -0.02 11 6 0.02 -0.01 0.01 -0.01 0.02 -0.02 -0.03 0.08 -0.06 12 6 0.01 -0.04 0.03 -0.02 -0.02 0.01 -0.07 -0.03 -0.00 13 6 -0.09 0.05 -0.05 -0.00 0.01 0.00 0.09 -0.03 0.06 14 6 0.04 0.02 -0.01 0.01 -0.02 0.03 -0.04 -0.01 -0.01 15 6 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 16 6 -0.01 -0.01 0.02 -0.02 0.02 -0.02 0.02 0.00 -0.01 17 6 0.02 -0.01 0.02 -0.11 0.06 -0.06 0.03 -0.02 0.02 18 6 0.02 -0.00 -0.02 -0.07 0.01 0.04 0.02 -0.00 -0.01 19 6 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.00 0.00 -0.00 20 6 -0.03 0.02 -0.03 0.11 -0.08 0.13 -0.03 0.02 -0.03 21 6 -0.01 0.00 -0.00 0.05 -0.03 0.01 -0.02 0.01 -0.00 22 6 0.00 -0.01 0.02 -0.02 0.03 -0.07 0.01 -0.01 0.02 23 6 0.01 -0.01 0.01 -0.08 0.05 -0.07 0.03 -0.02 0.02 24 6 0.02 -0.01 0.00 -0.07 0.04 -0.02 0.02 -0.01 0.01 25 6 -0.01 0.01 -0.01 0.04 -0.03 0.06 -0.01 0.01 -0.02 26 6 0.01 -0.02 0.03 -0.01 0.01 0.00 0.00 0.01 -0.03 27 6 -0.04 0.03 -0.01 0.00 -0.00 -0.00 0.03 -0.02 0.00 28 6 0.02 -0.01 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 29 6 -0.01 -0.01 0.04 0.00 -0.00 0.00 0.01 0.01 -0.04 30 6 0.01 0.01 -0.04 0.00 -0.00 0.00 -0.01 -0.00 0.03 31 6 0.11 -0.05 -0.06 0.00 0.00 -0.01 -0.10 0.04 0.07 32 1 -0.04 0.54 -0.34 -0.02 0.27 -0.17 -0.04 0.42 -0.27 33 1 -0.24 -0.43 0.23 -0.14 -0.19 0.09 -0.24 -0.26 0.11 34 1 -0.16 0.07 0.02 -0.04 0.03 0.01 0.25 -0.12 -0.03 35 1 -0.01 -0.04 0.01 0.06 0.04 0.00 -0.00 0.04 0.00 36 1 -0.15 0.08 -0.08 0.60 -0.31 0.32 -0.15 0.08 -0.08 37 1 -0.00 -0.00 0.03 0.04 -0.02 -0.06 -0.02 0.01 -0.00 38 1 0.02 -0.02 0.02 -0.08 0.06 -0.09 0.02 -0.02 0.02 39 1 0.03 -0.03 0.05 -0.13 0.11 -0.20 0.03 -0.03 0.05 40 1 -0.03 0.01 -0.02 0.13 -0.08 0.08 -0.05 0.03 -0.03 41 1 -0.04 0.03 0.00 0.02 0.00 -0.04 -0.03 -0.03 0.10 42 1 -0.17 0.09 0.06 -0.01 0.01 0.00 0.17 -0.09 -0.06 43 1 -0.03 0.00 0.04 -0.02 -0.00 0.04 0.06 0.01 -0.11 44 1 -0.06 -0.17 -0.15 0.01 0.04 0.01 0.07 0.24 0.17 45 1 0.01 0.15 0.09 -0.06 -0.10 -0.02 -0.16 -0.41 -0.13 46 1 0.03 0.06 0.00 -0.01 0.00 0.03 -0.02 -0.05 -0.02 47 1 0.00 -0.04 -0.04 0.01 -0.00 0.03 -0.00 0.03 0.02 48 1 0.04 0.02 0.01 -0.00 -0.03 -0.02 -0.04 0.00 0.00 91 92 93 A A A Frequencies -- 1246.3520 1265.0035 1305.0783 Red. masses -- 2.3866 1.4856 5.9356 Frc consts -- 2.1843 1.4007 5.9565 IR Inten -- 7.7619 28.5034 19.4780 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 2 9 -0.00 0.00 0.00 -0.02 0.00 0.02 0.07 -0.03 -0.05 3 9 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.14 0.06 0.09 4 8 0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.02 0.00 -0.02 5 7 -0.00 0.00 -0.00 0.04 -0.01 0.01 -0.05 -0.02 -0.00 6 7 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.03 -0.03 0.01 7 7 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.03 0.04 -0.03 8 7 0.01 0.00 -0.02 -0.01 0.00 0.01 0.01 -0.00 -0.01 9 7 -0.06 0.05 -0.06 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.08 -0.00 0.02 11 6 0.00 -0.00 0.00 -0.01 0.02 -0.01 0.01 -0.01 0.01 12 6 0.00 -0.00 -0.00 -0.02 0.01 -0.01 0.03 0.01 0.00 13 6 -0.01 0.00 -0.00 0.06 -0.03 0.02 -0.00 -0.00 -0.07 14 6 0.00 -0.01 0.01 -0.04 -0.02 0.01 0.03 0.04 -0.00 15 6 -0.00 0.00 -0.00 0.02 0.00 0.00 -0.02 -0.00 -0.01 16 6 -0.01 0.00 0.00 0.02 0.00 -0.02 -0.01 -0.00 0.01 17 6 -0.05 0.03 -0.02 0.01 -0.01 0.00 0.00 0.00 -0.00 18 6 -0.03 0.01 0.01 0.00 -0.00 0.01 -0.00 -0.00 0.01 19 6 -0.02 0.02 -0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 20 6 0.06 -0.04 0.05 -0.01 0.01 -0.01 -0.01 0.01 0.00 21 6 -0.08 0.05 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 22 6 0.04 -0.02 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 23 6 0.18 -0.13 0.18 -0.00 0.00 -0.00 0.00 -0.00 0.00 24 6 0.00 -0.01 0.05 0.00 -0.00 -0.00 0.00 -0.00 -0.00 25 6 0.00 0.02 -0.08 -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 -0.06 -0.05 0.24 27 6 -0.00 0.00 -0.00 -0.01 -0.00 0.02 0.05 -0.03 -0.02 28 6 0.00 -0.00 0.00 0.03 -0.04 0.04 0.34 -0.15 -0.18 29 6 0.00 -0.00 0.00 0.03 -0.03 0.02 0.12 -0.04 -0.11 30 6 0.00 -0.00 -0.00 0.04 -0.02 -0.02 -0.16 0.13 -0.04 31 6 0.01 -0.00 -0.01 0.02 0.04 -0.11 -0.14 0.03 0.17 32 1 0.00 -0.00 0.00 -0.01 -0.03 0.01 0.08 0.18 -0.10 33 1 0.00 0.00 0.00 0.01 0.05 -0.03 0.02 0.02 -0.01 34 1 -0.04 0.02 0.00 -0.02 0.01 0.00 -0.36 0.18 0.02 35 1 0.04 0.02 -0.02 0.08 0.14 0.01 -0.15 -0.20 -0.02 36 1 0.31 -0.15 0.16 -0.04 0.02 -0.03 0.01 -0.00 0.00 37 1 -0.23 0.20 -0.52 0.00 -0.01 0.02 -0.00 0.01 -0.02 38 1 -0.04 0.02 0.00 0.01 -0.01 0.01 0.00 -0.00 0.00 39 1 -0.06 0.08 -0.23 0.01 -0.01 0.02 0.01 -0.01 0.01 40 1 -0.45 0.26 -0.16 0.02 -0.01 0.00 0.03 -0.02 0.00 41 1 0.02 0.00 -0.04 0.29 0.02 -0.50 0.13 -0.03 -0.12 42 1 -0.03 0.01 0.01 -0.35 0.21 0.07 -0.32 0.25 -0.09 43 1 -0.02 -0.00 0.04 -0.27 -0.05 0.55 -0.24 0.14 0.05 44 1 -0.00 -0.00 -0.00 0.01 0.07 0.06 0.05 0.06 0.00 45 1 0.00 0.01 0.00 0.00 -0.10 -0.05 -0.05 -0.01 0.00 46 1 -0.00 0.00 0.01 -0.03 -0.07 -0.01 0.02 0.05 0.01 47 1 0.00 -0.00 0.01 -0.01 0.05 0.03 0.01 -0.03 0.01 48 1 0.00 -0.01 -0.01 -0.06 -0.00 -0.00 0.06 0.00 -0.00 94 95 96 A A A Frequencies -- 1309.4481 1318.8959 1321.0875 Red. masses -- 3.4174 1.5152 1.4413 Frc consts -- 3.4524 1.5529 1.4821 IR Inten -- 31.5617 3.2848 17.5874 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 2 9 -0.01 0.00 0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.00 3 9 0.02 -0.01 -0.01 -0.00 0.00 0.01 -0.01 0.00 0.01 4 8 -0.01 -0.00 0.00 0.02 -0.01 -0.01 0.02 -0.01 -0.01 5 7 -0.11 -0.08 0.03 -0.00 0.01 -0.00 -0.01 0.01 -0.00 6 7 -0.14 -0.12 0.05 0.02 0.01 -0.00 0.01 0.01 -0.00 7 7 -0.13 0.12 -0.10 0.01 -0.01 0.01 0.01 -0.00 0.00 8 7 -0.00 0.00 0.00 0.01 0.01 -0.04 -0.00 -0.01 0.04 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 6 0.29 -0.01 0.06 -0.02 -0.00 -0.00 -0.01 -0.00 -0.00 11 6 0.03 -0.02 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 12 6 0.05 0.02 -0.02 -0.00 -0.03 -0.01 -0.00 -0.02 -0.01 13 6 0.01 0.01 0.02 -0.02 0.05 0.01 -0.02 0.05 0.01 14 6 -0.03 -0.03 -0.01 -0.06 -0.07 -0.02 -0.06 -0.06 -0.04 15 6 0.01 0.00 0.01 0.05 -0.01 0.01 0.04 -0.01 0.02 16 6 0.00 0.00 -0.00 0.00 0.01 -0.02 0.01 -0.00 0.01 17 6 0.00 -0.00 -0.00 0.04 -0.01 -0.01 -0.03 0.01 0.01 18 6 -0.00 -0.00 0.01 -0.03 -0.02 0.08 0.03 0.01 -0.06 19 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 20 6 -0.00 0.00 0.00 -0.08 0.03 0.04 0.07 -0.02 -0.06 21 6 0.00 0.00 -0.00 0.01 -0.00 -0.01 -0.01 0.00 -0.00 22 6 0.00 -0.00 0.00 0.02 -0.01 0.01 -0.02 0.01 -0.01 23 6 0.00 -0.00 -0.00 0.04 -0.01 -0.02 -0.04 0.01 0.03 24 6 0.00 -0.00 -0.00 0.01 -0.00 -0.02 -0.00 -0.00 0.02 25 6 -0.00 0.00 -0.00 -0.02 0.01 -0.02 0.02 -0.01 0.02 26 6 0.01 0.01 -0.03 -0.01 0.00 0.01 -0.01 -0.00 0.01 27 6 -0.01 0.00 0.00 0.02 -0.00 -0.01 0.01 -0.00 -0.01 28 6 -0.05 0.02 0.03 0.01 0.00 -0.02 0.02 -0.00 -0.02 29 6 -0.02 0.00 0.02 -0.01 0.01 -0.00 -0.00 0.00 -0.01 30 6 0.02 -0.02 0.00 -0.01 0.00 0.01 -0.01 0.01 0.00 31 6 0.02 -0.00 -0.03 0.00 -0.01 0.02 -0.00 -0.01 0.02 32 1 0.29 0.59 -0.32 -0.02 -0.03 0.01 -0.01 -0.02 0.01 33 1 0.19 0.24 -0.11 -0.02 -0.03 0.02 -0.01 -0.02 0.01 34 1 0.06 -0.03 -0.00 -0.22 0.12 0.02 -0.17 0.08 0.01 35 1 0.11 0.15 0.02 0.33 0.51 0.18 0.31 0.49 0.17 36 1 -0.00 -0.00 -0.00 0.04 -0.01 -0.02 -0.05 0.01 -0.00 37 1 -0.00 0.00 -0.01 -0.08 0.10 -0.32 0.09 -0.12 0.36 38 1 -0.00 0.00 0.00 -0.18 0.09 -0.02 0.24 -0.12 0.04 39 1 0.00 -0.01 0.01 0.10 -0.11 0.29 -0.09 0.11 -0.31 40 1 0.01 -0.01 0.00 0.33 -0.17 0.04 -0.33 0.17 -0.05 41 1 -0.02 0.00 0.02 -0.03 -0.01 0.06 -0.02 -0.01 0.04 42 1 0.03 -0.03 0.02 0.07 -0.04 -0.01 0.05 -0.03 -0.01 43 1 0.03 -0.02 0.01 0.04 0.01 -0.07 0.02 0.01 -0.06 44 1 0.19 0.27 0.06 0.03 0.04 0.04 0.03 0.04 0.04 45 1 0.01 0.02 -0.01 0.00 0.10 0.03 0.00 0.10 0.03 46 1 -0.01 -0.03 -0.00 -0.01 -0.09 -0.01 -0.01 -0.09 -0.04 47 1 -0.01 0.03 0.01 -0.04 0.13 0.03 -0.04 0.12 0.00 48 1 -0.04 0.01 0.01 -0.12 0.07 0.03 -0.11 0.07 0.04 97 98 99 A A A Frequencies -- 1349.7386 1353.3863 1372.7260 Red. masses -- 3.1795 2.2805 1.4184 Frc consts -- 3.4128 2.4611 1.5748 IR Inten -- 11.1977 3.5643 8.8992 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 2 9 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 3 9 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 4 8 0.01 -0.00 -0.01 0.02 0.00 -0.01 -0.01 0.00 -0.00 5 7 0.05 0.00 0.01 0.21 0.03 0.05 -0.07 -0.01 0.01 6 7 -0.02 -0.00 -0.00 -0.09 -0.02 -0.01 0.04 0.01 0.00 7 7 -0.02 -0.00 -0.00 -0.11 -0.02 -0.01 0.07 0.01 0.01 8 7 0.02 0.03 -0.12 -0.00 -0.00 0.02 0.00 0.00 -0.01 9 7 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 10 6 0.01 0.00 0.00 0.02 -0.00 0.01 -0.02 0.01 -0.01 11 6 0.01 0.01 -0.00 0.04 0.03 -0.01 -0.05 -0.00 -0.01 12 6 -0.03 -0.02 -0.01 -0.11 -0.09 -0.04 -0.02 -0.11 -0.06 13 6 -0.01 -0.01 0.01 -0.00 0.00 0.00 0.05 0.01 0.01 14 6 0.01 0.01 0.07 0.02 0.03 -0.01 0.02 0.02 -0.02 15 6 -0.01 0.00 -0.03 -0.01 -0.00 0.01 -0.01 0.02 0.02 16 6 -0.00 0.01 -0.03 -0.00 -0.01 0.01 -0.01 -0.00 0.01 17 6 0.09 -0.02 -0.04 -0.02 0.00 0.01 -0.00 0.00 -0.00 18 6 -0.08 -0.06 0.25 0.01 0.01 -0.04 -0.00 -0.00 0.00 19 6 0.02 -0.00 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 20 6 -0.12 0.06 -0.00 0.02 -0.01 -0.00 -0.01 0.00 0.01 21 6 0.01 0.02 -0.11 -0.00 -0.00 0.02 0.00 0.00 -0.00 22 6 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 23 6 -0.13 0.02 0.17 0.02 -0.00 -0.03 -0.01 0.00 0.01 24 6 0.07 -0.03 -0.03 -0.01 0.00 0.01 0.00 0.00 -0.01 25 6 0.04 -0.01 -0.04 -0.01 0.00 0.01 0.01 -0.00 -0.00 26 6 -0.00 0.01 -0.01 -0.01 -0.00 0.00 0.01 -0.01 -0.01 27 6 0.01 -0.00 -0.01 0.00 0.00 -0.01 -0.01 0.01 0.01 28 6 -0.01 0.01 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.01 29 6 -0.01 0.00 0.01 -0.01 0.00 0.00 0.01 -0.01 0.00 30 6 0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.01 31 6 0.01 -0.01 -0.00 0.02 -0.01 0.01 0.00 0.00 -0.01 32 1 0.01 -0.01 0.01 0.02 -0.04 0.03 -0.01 -0.02 0.00 33 1 0.04 0.05 -0.03 0.16 0.21 -0.10 -0.10 -0.05 0.02 34 1 -0.16 0.09 0.02 -0.25 0.12 0.01 0.01 -0.00 -0.00 35 1 -0.01 -0.13 -0.20 -0.10 -0.09 0.06 -0.14 -0.14 0.07 36 1 0.08 -0.01 -0.05 -0.01 0.00 0.01 0.00 0.00 0.00 37 1 0.11 -0.10 0.23 -0.02 0.02 -0.04 0.00 0.00 -0.01 38 1 0.56 -0.28 0.08 -0.10 0.05 -0.01 0.01 -0.00 -0.00 39 1 -0.01 0.10 -0.40 0.00 -0.02 0.07 -0.00 0.00 -0.01 40 1 -0.04 0.04 -0.07 0.00 -0.01 0.01 0.01 -0.00 -0.00 41 1 -0.02 -0.00 0.04 -0.02 -0.00 0.03 -0.01 0.00 -0.02 42 1 0.04 -0.03 0.00 0.02 -0.01 -0.00 -0.04 0.03 0.01 43 1 0.02 -0.00 -0.01 0.01 0.00 -0.03 -0.01 0.00 0.02 44 1 -0.05 -0.05 0.01 -0.17 -0.18 0.08 0.36 0.63 0.35 45 1 0.09 0.12 0.03 0.41 0.65 0.17 0.05 0.45 0.14 46 1 -0.02 0.02 0.08 0.01 0.01 -0.04 -0.03 -0.04 -0.09 47 1 0.03 -0.04 0.05 -0.00 -0.02 -0.03 0.04 -0.08 -0.08 48 1 0.02 -0.02 -0.03 0.02 -0.02 -0.00 0.03 -0.10 -0.02 100 101 102 A A A Frequencies -- 1377.6251 1391.2304 1393.9200 Red. masses -- 1.8784 1.3492 3.7451 Frc consts -- 2.1004 1.5386 4.2873 IR Inten -- 5.5934 13.3652 14.7867 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 2 9 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 3 9 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 8 -0.01 0.00 0.01 -0.00 0.00 -0.00 -0.01 0.01 -0.00 5 7 0.01 0.01 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 6 7 -0.01 0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 7 7 -0.02 -0.00 -0.00 0.02 0.00 0.00 0.01 0.00 0.00 8 7 0.01 -0.00 -0.01 0.00 -0.01 0.03 0.03 0.03 -0.11 9 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 10 6 0.00 -0.01 0.00 0.00 0.02 -0.01 0.00 0.01 -0.00 11 6 0.02 -0.00 0.00 -0.03 -0.00 -0.00 -0.01 -0.00 -0.00 12 6 0.00 0.02 0.01 -0.01 -0.01 -0.01 -0.00 0.00 -0.00 13 6 0.00 -0.01 -0.00 0.02 -0.00 -0.00 0.01 -0.02 0.02 14 6 0.04 0.01 -0.16 -0.00 0.01 0.01 0.04 0.01 -0.10 15 6 0.02 -0.01 0.05 -0.00 -0.11 -0.09 0.00 -0.07 -0.01 16 6 -0.07 0.00 0.07 -0.01 0.00 -0.01 -0.06 0.00 0.07 17 6 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 0.02 -0.06 18 6 0.00 0.01 -0.03 0.01 0.01 -0.04 -0.05 -0.05 0.21 19 6 0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.00 0.01 20 6 -0.06 0.01 0.09 -0.02 -0.00 0.04 0.09 0.00 -0.20 21 6 0.01 0.00 -0.04 0.00 0.00 -0.01 -0.00 -0.01 0.07 22 6 0.05 -0.02 -0.02 0.03 -0.01 -0.01 -0.13 0.06 0.03 23 6 -0.07 0.01 0.08 -0.02 0.01 0.03 0.13 -0.03 -0.14 24 6 0.01 0.01 -0.05 -0.00 0.01 -0.02 0.02 -0.04 0.13 25 6 0.05 -0.02 -0.01 0.02 -0.01 -0.00 -0.11 0.05 0.00 26 6 0.02 -0.02 -0.00 0.01 -0.00 -0.00 0.03 -0.02 -0.01 27 6 -0.02 0.01 0.02 -0.00 0.00 0.00 -0.02 0.00 0.03 28 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 0.02 -0.01 29 6 0.02 -0.01 -0.00 0.00 -0.00 0.00 0.03 -0.02 0.00 30 6 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.02 31 6 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.01 0.02 -0.03 32 1 0.00 0.00 -0.00 0.01 -0.02 0.01 0.00 -0.01 0.01 33 1 0.03 0.01 -0.00 -0.01 0.02 -0.02 -0.00 0.01 -0.01 34 1 0.22 -0.11 -0.01 -0.02 -0.00 -0.01 0.05 -0.02 0.00 35 1 -0.26 0.02 0.81 -0.02 -0.03 -0.03 -0.23 -0.07 0.55 36 1 -0.01 0.01 -0.00 -0.03 0.01 -0.00 0.18 -0.07 0.03 37 1 -0.00 0.02 -0.09 -0.01 0.01 -0.04 0.03 -0.06 0.23 38 1 0.04 -0.01 -0.03 -0.02 0.01 -0.02 0.12 -0.08 0.09 39 1 0.00 0.02 -0.08 0.00 0.00 -0.01 -0.01 -0.01 0.03 40 1 0.05 -0.02 -0.02 0.01 -0.01 -0.00 -0.07 0.03 0.02 41 1 0.01 0.01 -0.04 -0.01 0.00 0.00 -0.00 0.00 -0.01 42 1 -0.06 0.04 0.01 -0.01 0.01 0.00 -0.04 0.03 0.01 43 1 -0.02 0.00 0.03 -0.00 -0.00 0.01 -0.01 -0.00 0.03 44 1 -0.06 -0.11 -0.09 0.04 0.08 0.05 0.01 0.02 -0.02 45 1 0.02 -0.07 -0.02 0.03 0.08 0.02 0.02 -0.02 -0.01 46 1 0.09 0.01 -0.19 0.20 0.34 0.41 0.18 0.21 0.08 47 1 -0.08 0.10 -0.14 -0.20 0.34 0.40 -0.17 0.25 0.10 48 1 -0.01 0.00 0.05 0.02 0.53 0.11 0.02 0.25 0.08 103 104 105 A A A Frequencies -- 1402.0212 1405.4788 1442.2069 Red. masses -- 4.7637 8.5117 2.1337 Frc consts -- 5.5170 9.9064 2.6148 IR Inten -- 19.5779 3.8376 11.5043 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 9 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 3 9 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 4 8 -0.01 0.00 -0.00 -0.02 0.00 0.02 -0.03 -0.01 0.04 5 7 -0.03 0.10 -0.08 -0.03 0.02 -0.02 0.02 0.05 -0.02 6 7 0.08 0.15 -0.08 0.03 0.05 -0.02 -0.01 -0.02 0.01 7 7 -0.23 -0.05 -0.01 -0.06 -0.01 -0.00 -0.01 -0.00 -0.00 8 7 0.00 -0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 -0.02 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.07 -0.25 0.15 -0.02 -0.08 0.04 0.00 0.02 -0.01 11 6 0.30 0.07 0.01 0.08 0.02 0.00 -0.00 -0.03 0.02 12 6 -0.01 -0.07 0.01 -0.01 -0.01 -0.00 -0.02 -0.04 0.03 13 6 0.03 0.01 -0.01 0.06 -0.04 0.02 -0.03 0.08 -0.09 14 6 -0.00 0.00 0.03 0.02 0.02 -0.05 -0.01 -0.03 0.04 15 6 -0.00 -0.02 -0.02 -0.00 -0.03 -0.00 0.01 0.00 -0.01 16 6 0.00 0.00 -0.01 -0.03 0.00 0.02 0.01 -0.01 0.00 17 6 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.00 18 6 -0.00 -0.00 0.00 -0.01 -0.01 0.03 -0.02 0.00 0.02 19 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 20 6 0.00 0.00 -0.00 0.01 0.00 -0.02 0.00 -0.00 0.00 21 6 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.01 0.01 22 6 -0.00 0.00 0.00 -0.02 0.01 0.00 -0.01 0.01 -0.01 23 6 0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.00 0.00 0.00 24 6 0.00 -0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 0.01 25 6 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.01 26 6 0.06 -0.04 -0.00 -0.26 0.19 -0.05 0.09 -0.03 -0.07 27 6 -0.03 0.00 0.05 0.12 0.04 -0.28 -0.09 0.05 0.02 28 6 -0.02 0.03 -0.03 0.11 -0.20 0.30 0.02 -0.06 0.11 29 6 0.05 -0.03 -0.00 -0.24 0.17 -0.01 0.08 -0.02 -0.07 30 6 -0.02 -0.00 0.04 0.11 0.03 -0.26 -0.07 0.05 0.00 31 6 -0.03 0.04 -0.04 0.13 -0.21 0.28 -0.01 -0.03 0.09 32 1 -0.12 0.32 -0.23 -0.04 0.11 -0.08 0.01 -0.06 0.04 33 1 0.06 -0.37 0.25 -0.00 -0.12 0.08 0.05 0.05 -0.02 34 1 0.05 -0.03 -0.01 0.22 -0.11 -0.00 0.63 -0.34 -0.04 35 1 0.00 -0.04 -0.09 -0.17 -0.10 0.23 0.19 0.16 -0.15 36 1 -0.00 0.00 -0.00 0.03 -0.01 0.00 0.00 0.00 -0.01 37 1 0.00 -0.00 0.00 0.01 -0.01 0.02 0.00 0.00 -0.02 38 1 0.00 -0.00 0.00 0.02 -0.01 0.01 0.03 -0.01 -0.00 39 1 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.03 40 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.02 -0.00 -0.00 41 1 0.01 0.00 -0.02 -0.05 0.03 0.01 0.04 0.07 -0.22 42 1 -0.06 0.04 0.01 0.07 -0.02 -0.06 -0.24 0.18 -0.05 43 1 -0.01 -0.00 0.02 -0.04 0.03 0.03 -0.03 0.06 -0.10 44 1 0.15 0.26 0.25 0.09 0.18 0.09 0.02 0.02 -0.18 45 1 -0.30 -0.05 0.06 -0.08 -0.10 -0.03 0.17 0.14 0.07 46 1 0.02 0.05 0.11 0.07 0.08 0.05 -0.05 -0.03 0.13 47 1 -0.02 0.04 0.10 -0.06 0.09 0.04 0.02 -0.02 -0.04 48 1 0.00 0.10 0.01 -0.00 0.11 0.03 -0.14 0.03 -0.00 106 107 108 A A A Frequencies -- 1461.2847 1461.6946 1476.8885 Red. masses -- 3.0600 1.4167 1.0602 Frc consts -- 3.8498 1.7833 1.3625 IR Inten -- 47.0420 30.1349 7.1355 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 2 9 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 3 9 -0.00 -0.00 0.01 0.00 0.00 -0.01 0.00 -0.00 -0.00 4 8 -0.00 -0.00 0.00 0.01 0.00 -0.01 0.00 -0.00 -0.00 5 7 -0.01 0.02 -0.01 0.01 -0.04 0.01 0.00 0.02 -0.01 6 7 0.01 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.00 7 7 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 8 7 -0.00 -0.01 0.03 -0.00 -0.00 0.01 0.01 -0.00 0.01 9 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 -0.00 -0.01 0.00 0.01 0.01 -0.01 0.00 0.01 -0.01 11 6 0.00 -0.01 0.01 -0.00 0.02 -0.01 0.00 -0.01 0.01 12 6 -0.04 -0.02 0.03 0.06 0.04 -0.05 -0.00 -0.01 0.00 13 6 0.01 0.00 -0.02 -0.01 -0.01 0.02 -0.00 0.00 0.00 14 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.00 -0.02 15 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.03 0.02 -0.02 16 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 17 6 0.04 -0.02 0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 18 6 -0.03 0.04 -0.09 -0.01 0.01 -0.03 0.00 -0.00 0.00 19 6 0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 20 6 -0.02 -0.01 0.07 -0.01 -0.00 0.02 -0.00 0.00 -0.00 21 6 0.12 -0.09 0.15 0.04 -0.03 0.04 -0.00 0.00 -0.00 22 6 -0.11 0.08 -0.13 -0.03 0.02 -0.04 -0.00 0.00 0.00 23 6 -0.05 0.02 0.03 -0.01 0.00 0.01 0.00 -0.00 0.00 24 6 0.11 -0.08 0.13 0.03 -0.02 0.04 0.00 -0.00 -0.00 25 6 -0.11 0.08 -0.11 -0.03 0.02 -0.03 -0.00 0.00 -0.00 26 6 -0.04 0.01 0.04 0.04 -0.01 -0.04 0.01 -0.00 -0.01 27 6 0.03 -0.02 0.00 -0.03 0.02 -0.00 -0.01 0.01 -0.00 28 6 0.00 0.02 -0.05 -0.01 -0.02 0.05 -0.00 -0.00 0.01 29 6 -0.03 0.01 0.02 0.03 -0.01 -0.02 0.01 -0.00 -0.01 30 6 0.02 -0.01 0.00 -0.02 0.01 -0.01 -0.00 0.00 -0.00 31 6 0.00 0.01 -0.03 -0.00 -0.01 0.03 -0.00 -0.00 0.01 32 1 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 -0.02 0.01 33 1 0.01 0.00 -0.00 -0.02 -0.01 0.00 0.02 0.01 -0.00 34 1 0.05 -0.02 -0.00 -0.12 0.05 -0.00 -0.00 0.01 0.01 35 1 0.00 0.00 -0.02 -0.00 -0.00 -0.00 -0.01 0.07 0.09 36 1 -0.07 0.04 -0.05 -0.02 0.01 -0.01 0.01 -0.00 0.00 37 1 -0.01 0.10 -0.42 -0.00 0.03 -0.12 0.00 -0.00 0.01 38 1 0.25 -0.10 -0.09 0.07 -0.03 -0.02 0.01 -0.00 0.00 39 1 -0.01 0.09 -0.40 -0.00 0.03 -0.11 0.00 -0.00 0.01 40 1 0.26 -0.11 -0.06 0.08 -0.03 -0.02 0.01 -0.00 0.00 41 1 0.01 -0.03 0.05 -0.02 0.03 -0.03 -0.00 0.01 -0.01 42 1 0.10 -0.07 0.01 -0.10 0.07 -0.01 -0.02 0.02 -0.00 43 1 0.02 -0.02 0.02 -0.02 0.02 -0.00 -0.00 0.00 -0.00 44 1 0.11 0.20 -0.32 -0.19 -0.35 0.59 0.01 0.01 -0.01 45 1 0.31 -0.10 -0.05 -0.57 0.18 0.10 -0.02 -0.03 -0.00 46 1 -0.01 -0.01 -0.00 0.01 0.01 -0.02 -0.19 -0.29 -0.25 47 1 0.01 -0.01 0.02 -0.01 0.01 -0.01 0.23 -0.23 0.57 48 1 0.02 0.01 0.00 0.01 -0.02 -0.00 0.55 0.23 0.07 109 110 111 A A A Frequencies -- 1479.6174 1480.9610 1493.5226 Red. masses -- 1.1609 2.6138 2.1024 Frc consts -- 1.4975 3.3776 2.7630 IR Inten -- 4.2391 6.3606 159.0239 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 9 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.01 3 9 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.01 4 8 -0.01 -0.00 0.01 -0.02 0.00 0.02 -0.04 -0.00 0.05 5 7 0.01 0.03 -0.02 0.04 0.20 -0.12 -0.00 -0.10 0.06 6 7 -0.01 -0.02 0.01 -0.03 -0.10 0.05 0.01 0.04 -0.02 7 7 -0.01 -0.00 0.00 -0.04 -0.01 0.00 0.02 0.00 0.00 8 7 0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.01 0.02 -0.03 9 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 10 6 0.00 0.02 -0.01 0.02 0.10 -0.06 -0.01 -0.04 0.02 11 6 0.00 -0.02 0.01 0.02 -0.12 0.08 -0.01 0.06 -0.04 12 6 0.01 -0.01 -0.00 0.01 -0.07 0.01 0.02 0.02 -0.02 13 6 0.00 0.00 -0.02 0.02 0.01 -0.05 0.02 0.06 -0.14 14 6 0.03 0.01 -0.03 -0.01 -0.01 0.02 -0.02 -0.02 0.01 15 6 0.03 0.02 -0.03 -0.01 -0.01 0.02 -0.01 -0.00 -0.00 16 6 -0.02 0.01 0.00 0.01 -0.01 0.01 0.01 -0.02 0.03 17 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.00 -0.01 18 6 0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.02 0.00 0.02 19 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 20 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 21 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 22 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 23 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 24 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 25 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 26 6 -0.02 0.00 0.03 -0.04 0.00 0.06 -0.07 0.01 0.10 27 6 0.02 -0.01 -0.00 0.03 -0.02 -0.00 0.04 -0.03 0.02 28 6 0.00 0.01 -0.03 0.00 0.02 -0.06 0.02 0.03 -0.10 29 6 -0.02 0.00 0.02 -0.04 0.01 0.04 -0.05 0.02 0.04 30 6 0.02 -0.01 -0.01 0.03 -0.01 -0.02 0.03 -0.02 -0.01 31 6 0.00 0.01 -0.02 0.00 0.01 -0.03 0.01 0.01 -0.04 32 1 0.01 -0.04 0.03 0.05 -0.23 0.16 -0.02 0.09 -0.06 33 1 0.03 0.02 -0.00 0.19 0.11 -0.02 -0.08 -0.03 0.00 34 1 0.10 -0.05 -0.01 0.20 -0.12 -0.02 0.61 -0.33 -0.04 35 1 -0.06 -0.04 0.11 0.03 0.01 -0.06 0.10 0.11 -0.04 36 1 0.01 -0.01 0.01 0.00 0.00 -0.00 0.00 0.00 -0.02 37 1 0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.01 38 1 0.01 -0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 39 1 0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.01 0.00 0.00 40 1 0.00 -0.00 0.00 -0.01 0.01 0.00 -0.03 0.02 -0.00 41 1 0.00 -0.02 0.03 0.01 -0.03 0.06 0.05 -0.04 0.02 42 1 0.05 -0.04 0.01 0.09 -0.07 0.03 0.15 -0.11 0.02 43 1 -0.00 -0.01 0.03 -0.00 -0.02 0.05 0.02 -0.02 0.03 44 1 -0.01 -0.03 0.12 0.08 0.10 0.32 -0.14 -0.24 0.18 45 1 -0.15 0.03 0.03 -0.50 -0.10 0.07 -0.03 0.37 0.11 46 1 -0.33 -0.30 0.49 0.20 0.20 -0.23 0.05 0.02 -0.14 47 1 0.25 -0.35 -0.07 -0.16 0.22 -0.02 -0.03 0.06 0.13 48 1 -0.40 0.33 0.06 0.16 -0.20 -0.04 0.17 -0.02 0.00 112 113 114 A A A Frequencies -- 1512.9858 1531.1894 1549.6660 Red. masses -- 3.6286 3.4796 8.3283 Frc consts -- 4.8939 4.8066 11.7838 IR Inten -- 6.7642 265.5646 33.6893 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 2 9 -0.00 0.00 0.00 -0.03 0.02 0.01 0.00 -0.00 -0.00 3 9 -0.00 0.00 0.00 -0.03 0.01 0.02 -0.00 0.00 0.00 4 8 -0.01 -0.00 0.01 -0.00 -0.00 0.01 0.00 0.00 -0.01 5 7 0.00 -0.01 0.01 -0.00 0.01 -0.00 0.00 0.01 -0.01 6 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 7 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 8 7 0.03 -0.03 0.05 0.00 -0.00 0.00 -0.28 0.19 -0.25 9 7 -0.02 0.01 -0.02 0.00 -0.00 0.00 -0.01 0.00 -0.00 10 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 11 6 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.01 0.01 12 6 0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 0.00 0.00 13 6 -0.00 0.01 -0.03 0.03 -0.03 0.03 0.02 -0.01 0.04 14 6 0.00 -0.01 0.04 0.00 0.00 -0.01 -0.02 0.05 -0.11 15 6 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 16 6 -0.06 0.06 -0.11 -0.00 0.00 -0.00 0.33 -0.26 0.42 17 6 -0.21 0.07 0.01 0.00 -0.00 -0.00 -0.14 0.05 0.01 18 6 0.26 -0.10 0.01 -0.00 0.00 0.00 0.15 -0.04 -0.03 19 6 0.00 0.00 -0.01 -0.00 0.00 0.00 0.01 -0.00 -0.01 20 6 0.01 -0.01 0.03 -0.00 0.00 -0.00 0.02 -0.01 -0.01 21 6 0.02 0.01 -0.08 -0.00 -0.00 0.00 0.01 -0.01 0.03 22 6 -0.09 0.04 0.00 0.00 -0.00 0.00 0.01 0.00 -0.04 23 6 0.05 -0.05 0.12 -0.00 0.00 -0.00 -0.04 -0.01 0.11 24 6 0.05 -0.00 -0.10 -0.00 -0.00 0.00 0.02 0.01 -0.10 25 6 -0.16 0.08 -0.02 0.00 -0.00 -0.00 -0.07 0.03 0.02 26 6 -0.01 0.00 0.01 -0.09 0.11 -0.12 -0.00 0.00 -0.01 27 6 0.00 -0.00 0.00 -0.07 -0.02 0.15 0.00 0.00 -0.00 28 6 0.00 0.00 -0.01 0.15 -0.07 -0.07 0.00 -0.00 0.01 29 6 -0.00 0.00 0.00 -0.05 0.07 -0.08 -0.00 0.00 -0.00 30 6 0.00 -0.00 0.00 -0.11 -0.02 0.21 -0.00 -0.00 0.01 31 6 0.00 -0.00 -0.00 0.18 -0.09 -0.08 -0.00 0.00 -0.00 32 1 -0.00 0.01 -0.01 0.00 -0.01 0.01 -0.00 0.02 -0.01 33 1 -0.01 -0.00 -0.00 0.01 0.01 0.00 0.01 0.02 -0.01 34 1 0.12 -0.06 -0.00 0.03 -0.02 0.01 -0.14 0.09 0.00 35 1 0.01 -0.00 0.05 -0.06 -0.05 0.04 0.07 0.06 -0.37 36 1 0.15 -0.13 0.23 -0.00 0.00 -0.00 -0.02 -0.03 0.09 37 1 0.11 -0.11 0.23 -0.00 0.00 -0.00 -0.01 0.01 -0.07 38 1 0.36 -0.19 0.09 -0.00 0.00 -0.00 0.08 -0.03 -0.03 39 1 0.17 -0.15 0.29 -0.00 0.00 -0.00 0.10 -0.08 0.15 40 1 0.42 -0.22 0.09 -0.01 0.00 -0.00 0.16 -0.10 0.06 41 1 0.01 -0.00 -0.01 0.27 0.01 -0.43 -0.00 -0.00 -0.00 42 1 0.01 -0.01 0.00 0.31 -0.14 -0.15 0.01 -0.00 -0.01 43 1 0.00 -0.00 -0.01 0.30 0.02 -0.52 0.01 -0.00 -0.01 44 1 -0.02 -0.03 0.01 0.01 0.02 0.09 0.02 0.03 -0.01 45 1 0.01 0.06 0.02 -0.08 -0.04 -0.01 -0.02 -0.10 -0.03 46 1 0.04 0.04 -0.05 -0.01 -0.00 0.01 -0.06 -0.05 0.12 47 1 -0.03 0.05 -0.04 0.01 -0.01 0.01 0.05 -0.07 0.08 48 1 0.01 -0.08 -0.02 0.00 0.02 0.00 -0.02 0.20 0.05 115 116 117 A A A Frequencies -- 1555.6551 1570.4084 1615.9399 Red. masses -- 4.2251 3.9925 7.2346 Frc consts -- 6.0243 5.8012 11.1305 IR Inten -- 78.5777 16.4086 0.1965 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 2 9 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 3 9 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 4 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 5 7 -0.11 -0.09 0.03 0.00 -0.00 0.00 -0.00 0.00 -0.00 6 7 -0.01 -0.12 0.07 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 7 -0.13 -0.14 0.06 0.00 0.00 -0.00 -0.00 0.00 -0.00 8 7 -0.01 0.00 -0.01 -0.00 0.00 0.00 -0.06 0.03 -0.03 9 7 -0.00 0.00 0.00 0.02 -0.01 0.02 0.01 -0.00 -0.00 10 6 0.04 0.24 -0.14 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 6 0.23 0.22 -0.09 -0.00 -0.00 -0.00 0.00 -0.00 0.00 12 6 0.02 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 13 6 0.00 0.01 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 14 6 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.01 15 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 16 6 0.01 -0.01 0.01 -0.02 0.02 -0.04 0.05 -0.03 0.05 17 6 -0.00 0.00 -0.00 -0.15 0.05 0.00 -0.06 0.02 0.02 18 6 0.00 -0.00 -0.00 0.25 -0.12 0.09 0.13 -0.03 -0.05 19 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.00 0.02 20 6 0.00 0.00 -0.00 -0.15 0.11 -0.16 -0.28 0.06 0.29 21 6 0.00 -0.00 0.00 -0.01 -0.02 0.13 0.09 0.01 -0.23 22 6 0.00 0.00 -0.00 0.15 -0.07 -0.01 -0.22 0.08 0.09 23 6 -0.00 -0.00 0.00 -0.13 0.08 -0.07 0.22 -0.05 -0.26 24 6 0.00 0.00 -0.00 0.03 -0.04 0.13 -0.07 -0.02 0.23 25 6 -0.00 0.00 0.00 0.07 -0.03 -0.03 0.22 -0.08 -0.11 26 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 27 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 28 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 29 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 30 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 31 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 32 1 0.10 -0.49 0.32 -0.00 0.00 -0.00 0.00 -0.00 0.00 33 1 -0.19 -0.48 0.26 -0.00 0.00 -0.00 0.00 -0.00 0.00 34 1 0.01 -0.00 -0.00 0.05 -0.02 0.00 -0.01 0.00 -0.00 35 1 0.00 0.00 -0.01 0.00 -0.00 0.01 0.02 0.01 -0.06 36 1 -0.00 -0.00 0.00 0.13 -0.10 0.19 -0.04 -0.01 0.05 37 1 -0.00 0.00 -0.00 -0.18 0.16 -0.42 0.22 -0.14 0.18 38 1 0.00 -0.00 -0.00 -0.35 0.19 -0.12 0.24 -0.16 0.19 39 1 0.00 -0.00 0.00 -0.10 0.13 -0.35 -0.20 0.14 -0.21 40 1 0.00 -0.00 0.00 -0.26 0.15 -0.11 -0.20 0.14 -0.21 41 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 42 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 43 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 0.09 0.13 -0.07 -0.00 -0.01 0.00 0.00 0.00 -0.00 45 1 0.11 0.02 -0.00 0.00 0.01 0.00 -0.00 -0.01 -0.00 46 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.01 47 1 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 48 1 0.00 0.00 0.00 0.00 -0.02 -0.00 -0.00 0.01 0.00 118 119 120 A A A Frequencies -- 1657.7629 1672.7657 1686.0485 Red. masses -- 7.5800 6.0959 8.1835 Frc consts -- 12.2734 10.0499 13.7065 IR Inten -- 15.0642 132.5031 5.5415 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 2 9 -0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.02 3 9 0.03 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.02 4 8 -0.01 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 6 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 7 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 8 7 -0.00 0.00 -0.00 0.01 -0.01 0.02 -0.00 0.00 0.00 9 7 -0.00 0.00 -0.00 -0.01 0.01 -0.01 0.00 -0.00 0.00 10 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 12 6 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.01 0.00 13 6 0.04 -0.02 -0.02 -0.00 -0.00 0.00 -0.00 -0.02 0.04 14 6 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.01 -0.00 0.00 15 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 16 6 -0.00 -0.00 0.00 -0.02 0.02 -0.02 0.00 -0.00 -0.00 17 6 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 18 6 0.00 0.00 -0.00 0.02 -0.02 0.03 0.00 0.00 -0.00 19 6 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 20 6 -0.00 0.00 0.00 -0.13 0.09 -0.14 0.00 -0.00 0.00 21 6 0.00 -0.00 0.00 0.15 -0.13 0.26 -0.00 0.00 -0.00 22 6 -0.00 0.00 -0.00 -0.23 0.14 -0.13 0.00 -0.00 0.00 23 6 0.00 -0.00 -0.00 0.11 -0.08 0.12 -0.00 0.00 -0.00 24 6 -0.00 0.00 -0.00 -0.14 0.12 -0.24 0.00 -0.00 0.00 25 6 0.00 -0.00 -0.00 0.24 -0.14 0.13 -0.00 0.00 -0.00 26 6 -0.29 0.18 0.03 0.00 0.00 -0.00 0.01 0.09 -0.24 27 6 0.19 -0.07 -0.13 -0.00 -0.00 0.00 -0.12 -0.07 0.35 28 6 -0.26 0.18 -0.02 -0.00 0.00 -0.00 -0.03 0.16 -0.32 29 6 0.37 -0.23 -0.04 -0.00 -0.00 0.00 0.00 -0.07 0.15 30 6 -0.20 0.09 0.10 0.00 0.00 -0.00 0.10 0.07 -0.33 31 6 0.19 -0.16 0.06 -0.00 -0.00 0.00 0.04 -0.18 0.35 32 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 33 1 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 34 1 0.08 -0.04 0.01 -0.01 0.00 -0.00 -0.04 0.02 0.00 35 1 -0.03 -0.03 0.01 -0.00 -0.00 0.01 0.01 0.01 -0.02 36 1 -0.00 0.00 0.00 0.02 -0.00 0.00 -0.00 -0.00 -0.00 37 1 0.00 -0.00 -0.00 -0.02 0.09 -0.38 0.00 -0.00 0.00 38 1 0.00 -0.00 0.00 0.32 -0.14 -0.04 -0.00 0.00 0.00 39 1 -0.00 0.00 0.00 0.01 -0.08 0.35 -0.00 0.00 -0.00 40 1 -0.00 0.00 -0.00 -0.32 0.15 0.04 0.00 -0.00 -0.00 41 1 -0.03 -0.10 0.27 0.00 0.00 -0.00 0.27 -0.05 -0.31 42 1 -0.42 0.26 0.06 -0.00 -0.00 0.00 -0.05 -0.04 0.18 43 1 -0.06 0.12 -0.19 -0.00 0.00 0.00 -0.24 0.06 0.27 44 1 0.01 0.02 0.05 -0.00 -0.00 0.00 -0.00 0.00 -0.03 45 1 -0.03 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.05 -0.02 46 1 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 47 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 48 1 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 2315.5170 3061.1596 3095.4592 Red. masses -- 12.6688 1.0359 1.0604 Frc consts -- 40.0204 5.7192 5.9864 IR Inten -- 212.8037 39.2567 33.3431 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 9 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 3 9 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 4 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 5 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 6 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 7 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 8 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 9 7 -0.37 0.26 -0.36 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 12 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.04 -0.00 -0.06 13 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 14 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 15 6 -0.00 -0.00 0.00 -0.00 -0.04 -0.03 -0.00 -0.00 0.00 16 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 17 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 18 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 19 6 0.52 -0.36 0.50 0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 21 6 0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 23 6 -0.08 0.05 -0.08 -0.00 0.00 -0.00 -0.00 0.00 -0.00 24 6 -0.01 0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 25 6 0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 26 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 28 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 29 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 30 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 31 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 32 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 33 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 34 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 35 1 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.03 -0.02 0.01 36 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 37 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 38 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 39 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 40 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 41 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 42 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 43 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 44 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.55 0.30 -0.04 45 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.10 -0.28 0.72 46 1 0.00 -0.00 0.00 -0.44 0.32 -0.11 -0.00 0.00 -0.00 47 1 -0.00 -0.00 -0.00 0.48 0.30 -0.08 0.00 0.00 -0.00 48 1 -0.00 0.00 -0.00 -0.02 -0.18 0.57 0.00 0.00 -0.00 124 125 126 A A A Frequencies -- 3106.6010 3160.4713 3168.8931 Red. masses -- 1.0841 1.1029 1.1031 Frc consts -- 6.1645 6.4904 6.5266 IR Inten -- 6.3576 35.2792 15.7612 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 2 9 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 3 9 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 4 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 5 7 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 6 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 7 7 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 8 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 12 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 13 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 14 6 -0.06 0.05 -0.02 0.00 0.00 -0.00 -0.01 0.01 -0.00 15 6 0.01 -0.00 0.00 0.05 0.05 -0.06 -0.08 0.03 -0.04 16 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 18 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 21 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 22 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 23 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 25 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 26 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 27 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 28 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 29 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 30 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 33 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 34 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 35 1 0.76 -0.59 0.24 0.00 -0.00 0.00 0.08 -0.07 0.03 36 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 37 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 38 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 39 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 40 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 41 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 42 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 43 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.13 0.07 -0.01 45 1 -0.01 0.01 -0.04 -0.00 0.00 -0.00 -0.02 0.04 -0.12 46 1 -0.07 0.05 -0.02 0.05 -0.02 -0.00 0.64 -0.47 0.15 47 1 -0.04 -0.03 0.01 -0.58 -0.37 0.09 0.34 0.23 -0.07 48 1 0.01 0.02 -0.05 -0.02 -0.20 0.68 -0.03 -0.10 0.33 127 128 129 A A A Frequencies -- 3170.8475 3199.2995 3208.0664 Red. masses -- 1.1051 1.0876 1.0884 Frc consts -- 6.5463 6.5588 6.5996 IR Inten -- 10.5212 11.0158 4.8249 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 9 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 3 9 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 8 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 6 7 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 7 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 8 7 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 12 6 -0.06 0.05 -0.05 -0.00 0.00 -0.00 -0.00 -0.00 0.00 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 14 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 15 6 -0.02 0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 16 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 17 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 19 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 20 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 21 6 0.00 -0.00 -0.00 -0.06 0.02 0.03 0.00 -0.00 -0.00 22 6 0.00 0.00 -0.00 0.01 0.00 -0.04 -0.00 -0.00 0.00 23 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.06 0.02 0.03 25 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.04 26 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 27 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 28 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 29 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 30 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 31 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 33 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 34 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 35 1 0.03 -0.02 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 0.00 -0.00 -0.01 -0.00 0.02 0.00 0.00 -0.00 37 1 -0.00 0.00 0.00 0.74 -0.29 -0.31 -0.05 0.02 0.02 38 1 -0.00 -0.00 0.00 -0.12 -0.05 0.49 0.01 0.00 -0.03 39 1 0.00 -0.00 -0.00 0.05 -0.02 -0.02 0.73 -0.28 -0.29 40 1 0.00 -0.00 -0.00 -0.01 -0.00 0.03 -0.13 -0.06 0.52 41 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 42 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 43 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 44 1 0.67 -0.37 0.04 0.00 -0.00 0.00 0.00 -0.00 -0.00 45 1 0.07 -0.21 0.57 0.00 -0.00 0.00 -0.00 0.00 -0.00 46 1 0.13 -0.09 0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 47 1 0.06 0.04 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 48 1 -0.01 -0.02 0.07 0.00 0.00 -0.00 -0.00 0.00 -0.00 130 131 132 A A A Frequencies -- 3217.0536 3218.5494 3224.0947 Red. masses -- 1.0960 1.0888 1.0953 Frc consts -- 6.6829 6.6453 6.7083 IR Inten -- 18.0597 5.6146 5.6600 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 9 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 3 9 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 4 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 5 7 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 6 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 7 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 8 7 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 9 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 11 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 12 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 13 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 14 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 16 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 17 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 18 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 19 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 20 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 21 6 0.04 -0.02 -0.01 0.00 -0.00 -0.00 -0.01 0.00 0.00 22 6 0.02 0.01 -0.07 0.00 0.00 -0.00 -0.00 -0.00 0.01 23 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 24 6 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.04 -0.02 -0.01 25 6 0.00 0.00 -0.01 0.00 0.00 -0.00 0.02 0.01 -0.07 26 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 27 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 28 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 29 6 0.00 -0.00 0.00 0.00 0.02 -0.05 -0.00 -0.00 0.00 30 6 -0.00 0.00 -0.00 0.05 -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 -0.44 0.17 0.18 -0.00 0.00 0.00 0.06 -0.02 -0.03 38 1 -0.20 -0.09 0.82 -0.00 -0.00 0.00 0.02 0.01 -0.10 39 1 -0.06 0.02 0.02 -0.00 0.00 0.00 -0.47 0.18 0.18 40 1 -0.02 -0.01 0.10 -0.00 -0.00 0.00 -0.19 -0.09 0.81 41 1 -0.00 0.00 -0.00 -0.02 0.02 -0.01 0.00 -0.00 0.00 42 1 0.00 0.00 -0.00 -0.06 -0.21 0.59 0.00 0.00 -0.00 43 1 0.00 -0.00 0.00 -0.54 0.49 -0.27 -0.00 0.00 -0.00 44 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 45 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 46 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 47 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 48 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 133 134 135 A A A Frequencies -- 3232.2537 3249.8155 3251.4508 Red. masses -- 1.0971 1.0944 1.0909 Frc consts -- 6.7533 6.8103 6.7949 IR Inten -- 4.2814 14.1933 6.7354 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 2 9 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 3 9 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 5 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 6 7 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 7 7 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 8 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 10 6 -0.00 -0.00 -0.00 -0.07 -0.01 -0.01 -0.00 -0.00 -0.00 11 6 -0.00 0.00 -0.00 -0.05 0.02 -0.02 -0.00 0.00 -0.00 12 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 13 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 14 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 15 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 16 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 17 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 19 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 20 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 21 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 22 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 23 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 24 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 25 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 26 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 27 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.06 0.05 -0.03 28 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 29 6 0.01 0.02 -0.07 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 6 -0.04 0.04 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 0.00 0.00 0.00 0.75 0.10 0.08 0.02 0.00 0.00 33 1 0.00 -0.00 0.00 0.56 -0.23 0.24 0.01 -0.00 0.00 34 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 35 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 36 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 37 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 38 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 39 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 40 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 41 1 -0.00 0.00 -0.00 -0.01 0.01 -0.01 0.69 -0.62 0.37 42 1 -0.08 -0.26 0.72 0.00 0.00 -0.00 -0.00 -0.01 0.02 43 1 0.44 -0.40 0.22 -0.00 0.00 -0.00 -0.02 0.01 -0.01 44 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 45 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 46 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 47 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 48 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 136 137 138 A A A Frequencies -- 3253.9221 3275.9335 3649.7309 Red. masses -- 1.0996 1.0948 1.0667 Frc consts -- 6.8595 6.9226 8.3718 IR Inten -- 3.0902 3.4633 539.4231 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 2 9 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 3 9 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 4 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.03 -0.05 5 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 6 7 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 7 7 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 8 7 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 9 7 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 10 6 0.06 0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 11 6 -0.06 0.02 -0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 12 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 13 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 14 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 15 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 17 6 -0.00 0.00 -0.00 0.05 0.01 -0.07 -0.00 0.00 0.00 18 6 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 19 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 22 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 23 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 24 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 25 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 26 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 27 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 28 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 29 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 30 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 31 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 1 -0.64 -0.08 -0.07 0.00 0.00 0.00 -0.00 -0.00 -0.00 33 1 0.65 -0.27 0.28 0.00 -0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.12 -0.46 0.88 35 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 36 1 0.00 0.00 -0.00 -0.51 -0.12 0.85 -0.00 0.00 0.00 37 1 0.00 -0.00 -0.00 -0.03 0.01 0.01 -0.00 0.00 0.00 38 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 39 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 40 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 41 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 42 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 43 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 45 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 46 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 47 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 48 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Molecular mass: 437.11219 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 7457.76362******************** X 0.04945 0.98650 -0.15613 Y -0.54064 0.15788 0.82631 Z 0.83980 0.04355 0.54115 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01161 0.00334 0.00310 Rotational constants (GHZ): 0.24199 0.06969 0.06457 Zero-point vibrational energy 939892.9 (Joules/Mol) 224.63980 (Kcal/Mol) Warning -- explicit consideration of 42 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 21.02 37.10 40.05 43.66 48.55 (Kelvin) 62.21 87.30 113.68 114.03 138.25 156.73 199.28 214.84 229.24 256.45 277.02 297.57 316.22 335.71 370.74 400.87 407.33 418.29 432.97 458.22 492.02 554.34 566.15 585.49 591.00 608.24 637.64 667.88 673.32 687.07 760.55 779.97 798.63 819.22 820.69 826.62 838.12 894.44 918.03 935.27 953.14 967.54 999.46 1003.18 1025.35 1038.06 1046.55 1095.69 1104.02 1120.46 1129.15 1136.10 1179.19 1199.79 1211.77 1233.62 1254.96 1259.38 1264.67 1291.97 1334.44 1339.27 1358.05 1388.50 1392.69 1408.88 1436.68 1458.06 1480.84 1491.26 1493.92 1533.09 1554.45 1599.74 1614.73 1628.66 1646.36 1673.42 1684.13 1703.04 1728.40 1745.19 1763.63 1774.53 1782.81 1793.22 1820.06 1877.72 1884.00 1897.60 1900.75 1941.97 1947.22 1975.05 1982.10 2001.67 2005.54 2017.20 2022.17 2075.01 2102.46 2103.05 2124.91 2128.84 2130.77 2148.85 2176.85 2203.04 2229.62 2238.24 2259.47 2324.98 2385.15 2406.74 2425.85 3331.51 4404.33 4453.68 4469.71 4547.21 4559.33 4562.14 4603.08 4615.69 4628.62 4630.77 4638.75 4650.49 4675.76 4678.11 4681.67 4713.34 5251.15 Zero-point correction= 0.357986 (Hartree/Particle) Thermal correction to Energy= 0.384488 Thermal correction to Enthalpy= 0.385432 Thermal correction to Gibbs Free Energy= 0.297927 Sum of electronic and zero-point Energies= -1794.927949 Sum of electronic and thermal Energies= -1794.901447 Sum of electronic and thermal Enthalpies= -1794.900503 Sum of electronic and thermal Free Energies= -1794.988008 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 241.270 101.866 184.169 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 36.933 Vibrational 239.492 95.904 103.122 Vibration 1 0.593 1.986 7.258 Vibration 2 0.593 1.985 6.130 Vibration 3 0.593 1.984 5.978 Vibration 4 0.594 1.984 5.807 Vibration 5 0.594 1.983 5.596 Vibration 6 0.595 1.980 5.105 Vibration 7 0.597 1.973 4.435 Vibration 8 0.600 1.963 3.915 Vibration 9 0.600 1.963 3.909 Vibration 10 0.603 1.952 3.532 Vibration 11 0.606 1.942 3.288 Vibration 12 0.614 1.915 2.824 Vibration 13 0.618 1.903 2.681 Vibration 14 0.621 1.892 2.558 Vibration 15 0.629 1.869 2.347 Vibration 16 0.635 1.850 2.203 Vibration 17 0.641 1.830 2.072 Vibration 18 0.647 1.811 1.961 Vibration 19 0.654 1.790 1.853 Vibration 20 0.667 1.750 1.677 Vibration 21 0.679 1.713 1.542 Vibration 22 0.682 1.705 1.515 Vibration 23 0.687 1.691 1.470 Vibration 24 0.693 1.672 1.412 Vibration 25 0.705 1.638 1.318 Vibration 26 0.721 1.592 1.203 Vibration 27 0.754 1.502 1.018 Vibration 28 0.761 1.484 0.987 Vibration 29 0.772 1.455 0.937 Vibration 30 0.775 1.447 0.924 Vibration 31 0.785 1.421 0.883 Vibration 32 0.803 1.376 0.817 Vibration 33 0.822 1.329 0.754 Vibration 34 0.825 1.321 0.743 Vibration 35 0.834 1.300 0.717 Vibration 36 0.884 1.187 0.590 Vibration 37 0.897 1.157 0.561 Vibration 38 0.911 1.129 0.534 Vibration 39 0.925 1.097 0.505 Vibration 40 0.927 1.095 0.503 Vibration 41 0.931 1.086 0.496 Vibration 42 0.939 1.069 0.481 Q Log10(Q) Ln(Q) Total Bot 0.918568-137 -137.036889 -315.539098 Total V=0 0.421926D+28 27.625236 63.609457 Vib (Bot) 0.972240-153 -153.012226 -352.323671 Vib (Bot) 1 0.141832D+02 1.151774 2.652057 Vib (Bot) 2 0.803020D+01 0.904727 2.083210 Vib (Bot) 3 0.743926D+01 0.871530 2.006772 Vib (Bot) 4 0.682251D+01 0.833944 1.920227 Vib (Bot) 5 0.613473D+01 0.787796 1.813966 Vib (Bot) 6 0.478406D+01 0.679796 1.565289 Vib (Bot) 7 0.340301D+01 0.531864 1.224662 Vib (Bot) 8 0.260689D+01 0.416122 0.958157 Vib (Bot) 9 0.259875D+01 0.414765 0.955031 Vib (Bot) 10 0.213742D+01 0.329889 0.759598 Vib (Bot) 11 0.188063D+01 0.274304 0.631608 Vib (Bot) 12 0.146866D+01 0.166920 0.384348 Vib (Bot) 13 0.135817D+01 0.132954 0.306138 Vib (Bot) 14 0.126912D+01 0.103504 0.238327 Vib (Bot) 15 0.112751D+01 0.052122 0.120016 Vib (Bot) 16 0.103852D+01 0.016415 0.037798 Vib (Bot) 17 0.961534D+00 -0.017035 -0.039225 Vib (Bot) 18 0.900071D+00 -0.045723 -0.105282 Vib (Bot) 19 0.842878D+00 -0.074235 -0.170933 Vib (Bot) 20 0.754640D+00 -0.122260 -0.281514 Vib (Bot) 21 0.690557D+00 -0.160800 -0.370256 Vib (Bot) 22 0.677997D+00 -0.168772 -0.388613 Vib (Bot) 23 0.657520D+00 -0.182091 -0.419281 Vib (Bot) 24 0.631631D+00 -0.199536 -0.459449 Vib (Bot) 25 0.590788D+00 -0.228568 -0.526298 Vib (Bot) 26 0.542303D+00 -0.265758 -0.611930 Vib (Bot) 27 0.467539D+00 -0.330182 -0.760272 Vib (Bot) 28 0.455107D+00 -0.341887 -0.787223 Vib (Bot) 29 0.435757D+00 -0.360755 -0.830670 Vib (Bot) 30 0.430468D+00 -0.366059 -0.842881 Vib (Bot) 31 0.414481D+00 -0.382495 -0.880728 Vib (Bot) 32 0.389081D+00 -0.409960 -0.943968 Vib (Bot) 33 0.365132D+00 -0.437551 -1.007497 Vib (Bot) 34 0.361040D+00 -0.442445 -1.018768 Vib (Bot) 35 0.350965D+00 -0.454736 -1.047069 Vib (Bot) 36 0.302936D+00 -0.518649 -1.194234 Vib (Bot) 37 0.291676D+00 -0.535099 -1.232110 Vib (Bot) 38 0.281342D+00 -0.550766 -1.268185 Vib (Bot) 39 0.270463D+00 -0.567892 -1.307620 Vib (Bot) 40 0.269708D+00 -0.569106 -1.310416 Vib (Bot) 41 0.266678D+00 -0.574012 -1.321712 Vib (Bot) 42 0.260930D+00 -0.583477 -1.343505 Vib (V=0) 0.446579D+12 11.649899 26.824883 Vib (V=0) 1 0.146920D+02 1.167081 2.687302 Vib (V=0) 2 0.854576D+01 0.931750 2.145435 Vib (V=0) 3 0.795605D+01 0.900697 2.073932 Vib (V=0) 4 0.734081D+01 0.865744 1.993449 Vib (V=0) 5 0.665507D+01 0.823153 1.895380 Vib (V=0) 6 0.531011D+01 0.725104 1.669613 Vib (V=0) 7 0.393955D+01 0.595447 1.371067 Vib (V=0) 8 0.315440D+01 0.498917 1.148800 Vib (V=0) 9 0.314641D+01 0.497816 1.146263 Vib (V=0) 10 0.269512D+01 0.430578 0.991443 Vib (V=0) 11 0.244596D+01 0.388450 0.894439 Vib (V=0) 12 0.205144D+01 0.312058 0.718540 Vib (V=0) 13 0.194728D+01 0.289429 0.666435 Vib (V=0) 14 0.186407D+01 0.270461 0.622760 Vib (V=0) 15 0.173341D+01 0.238900 0.550088 Vib (V=0) 16 0.165262D+01 0.218172 0.502360 Vib (V=0) 17 0.158377D+01 0.199691 0.459805 Vib (V=0) 18 0.152963D+01 0.184585 0.425023 Vib (V=0) 19 0.148002D+01 0.170268 0.392057 Vib (V=0) 20 0.140525D+01 0.147754 0.340217 Vib (V=0) 21 0.135257D+01 0.131159 0.302004 Vib (V=0) 22 0.134242D+01 0.127890 0.294477 Vib (V=0) 23 0.132603D+01 0.122555 0.282193 Vib (V=0) 24 0.130558D+01 0.115803 0.266647 Vib (V=0) 25 0.127397D+01 0.105159 0.242138 Vib (V=0) 26 0.123763D+01 0.092590 0.213195 Vib (V=0) 27 0.118454D+01 0.073549 0.169353 Vib (V=0) 28 0.117611D+01 0.070447 0.162211 Vib (V=0) 29 0.116324D+01 0.065668 0.151207 Vib (V=0) 30 0.115978D+01 0.064374 0.148226 Vib (V=0) 31 0.114946D+01 0.060493 0.139290 Vib (V=0) 32 0.113355D+01 0.054440 0.125353 Vib (V=0) 33 0.111913D+01 0.048880 0.112551 Vib (V=0) 34 0.111672D+01 0.047946 0.110400 Vib (V=0) 35 0.111088D+01 0.045668 0.105154 Vib (V=0) 36 0.108461D+01 0.035274 0.081222 Vib (V=0) 37 0.107886D+01 0.032964 0.075902 Vib (V=0) 38 0.107372D+01 0.030891 0.071128 Vib (V=0) 39 0.106846D+01 0.028759 0.066221 Vib (V=0) 40 0.106810D+01 0.028614 0.065885 Vib (V=0) 41 0.106667D+01 0.028031 0.064544 Vib (V=0) 42 0.106399D+01 0.026937 0.062026 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.263023D+08 7.419994 17.085168 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000804 -0.000000522 0.000001395 2 9 -0.000001230 0.000000053 0.000001236 3 9 -0.000002528 0.000000861 -0.000000875 4 8 -0.000000369 0.000000189 -0.000000453 5 7 -0.000000694 0.000000284 -0.000000099 6 7 -0.000000201 0.000000096 -0.000000517 7 7 -0.000001174 0.000000244 -0.000000221 8 7 0.000000697 -0.000000240 0.000000149 9 7 0.000003724 -0.000000723 -0.000001829 10 6 -0.000000591 0.000000483 -0.000000863 11 6 -0.000000829 0.000000240 0.000000166 12 6 -0.000000292 -0.000000009 0.000000362 13 6 -0.000000679 0.000000111 0.000000308 14 6 -0.000000475 -0.000000053 0.000000810 15 6 -0.000000794 0.000000103 0.000000572 16 6 -0.000000035 -0.000000042 0.000000536 17 6 0.000001426 -0.000000596 0.000000910 18 6 0.000001168 -0.000000537 0.000000847 19 6 0.000002745 -0.000000276 -0.000001973 20 6 0.000001781 -0.000000481 -0.000000122 21 6 0.000002349 -0.000000568 -0.000000364 22 6 0.000002604 -0.000000590 -0.000000489 23 6 0.000002888 -0.000000667 -0.000000966 24 6 0.000001986 -0.000000249 -0.000001471 25 6 0.000001296 -0.000000184 -0.000000683 26 6 -0.000001632 0.000000486 0.000000335 27 6 -0.000001478 0.000000405 -0.000000320 28 6 -0.000002391 0.000000869 -0.000000540 29 6 -0.000002855 0.000000778 0.000000381 30 6 -0.000002147 0.000000342 0.000000861 31 6 -0.000001801 0.000000493 0.000000535 32 1 -0.000000603 0.000000406 -0.000001221 33 1 -0.000001098 0.000000151 0.000000699 34 1 -0.000000010 0.000000056 -0.000000358 35 1 -0.000000608 -0.000000076 0.000001173 36 1 0.000001789 -0.000000741 0.000001185 37 1 0.000002550 -0.000000822 0.000000458 38 1 0.000003295 -0.000000847 -0.000000376 39 1 0.000001879 -0.000000167 -0.000001758 40 1 0.000001072 -0.000000125 -0.000000862 41 1 -0.000001348 0.000000486 -0.000000707 42 1 -0.000003116 0.000000798 0.000000274 43 1 -0.000002478 0.000000405 0.000001241 44 1 -0.000000327 -0.000000095 0.000000862 45 1 0.000000227 -0.000000123 0.000000265 46 1 -0.000000596 0.000000144 0.000000072 47 1 -0.000000624 0.000000004 0.000000886 48 1 -0.000001273 0.000000246 0.000000548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003724 RMS 0.000001136 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000379 RMS 0.000000063 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00169 0.00219 0.00293 0.00307 0.00603 Eigenvalues --- 0.00685 0.00759 0.00902 0.01346 0.01440 Eigenvalues --- 0.01497 0.01558 0.01680 0.01720 0.01802 Eigenvalues --- 0.01814 0.01949 0.01982 0.02209 0.02269 Eigenvalues --- 0.02276 0.02340 0.02370 0.02482 0.02519 Eigenvalues --- 0.02607 0.02659 0.02791 0.02827 0.03296 Eigenvalues --- 0.03644 0.03838 0.03878 0.04215 0.04237 Eigenvalues --- 0.04386 0.04540 0.04646 0.04798 0.05104 Eigenvalues --- 0.05592 0.05702 0.06247 0.06666 0.07128 Eigenvalues --- 0.07748 0.07931 0.08123 0.08287 0.09353 Eigenvalues --- 0.10156 0.10770 0.10791 0.11222 0.11441 Eigenvalues --- 0.11487 0.11761 0.11763 0.11939 0.12216 Eigenvalues --- 0.12658 0.13245 0.14609 0.15335 0.15495 Eigenvalues --- 0.16263 0.17151 0.17266 0.17689 0.18110 Eigenvalues --- 0.18293 0.18748 0.19175 0.19317 0.19579 Eigenvalues --- 0.19637 0.20180 0.20863 0.21439 0.21685 Eigenvalues --- 0.22408 0.22682 0.23231 0.23253 0.24181 Eigenvalues --- 0.26386 0.27222 0.28115 0.28402 0.29712 Eigenvalues --- 0.30180 0.31025 0.31489 0.33283 0.34077 Eigenvalues --- 0.34368 0.34729 0.34758 0.34827 0.34954 Eigenvalues --- 0.34999 0.35216 0.35277 0.36032 0.36275 Eigenvalues --- 0.36327 0.36648 0.36664 0.36858 0.37067 Eigenvalues --- 0.37079 0.37157 0.37598 0.37891 0.38442 Eigenvalues --- 0.38729 0.40636 0.41176 0.41525 0.41609 Eigenvalues --- 0.43245 0.43972 0.44858 0.46340 0.46998 Eigenvalues --- 0.47276 0.47828 0.48115 0.48237 0.48754 Eigenvalues --- 0.48909 0.51865 0.52544 0.52650 0.53616 Eigenvalues --- 0.57006 0.60661 1.20374 Angle between quadratic step and forces= 57.12 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00000 0.00000 -0.00000 -0.00000 3.29386 R2 3.23651 -0.00000 0.00000 -0.00000 -0.00000 3.23651 R3 2.57216 -0.00000 0.00000 -0.00000 -0.00000 2.57216 R4 2.54597 0.00000 0.00000 0.00000 0.00000 2.54597 R5 2.66381 0.00000 0.00000 0.00000 0.00000 2.66381 R6 1.84002 0.00000 0.00000 0.00000 0.00000 1.84002 R7 2.56749 0.00000 0.00000 0.00000 0.00000 2.56749 R8 2.55077 -0.00000 0.00000 -0.00000 -0.00000 2.55077 R9 2.73147 0.00000 0.00000 0.00000 0.00000 2.73147 R10 2.50707 0.00000 0.00000 0.00000 0.00000 2.50707 R11 2.56883 -0.00000 0.00000 -0.00000 -0.00000 2.56883 R12 2.49931 -0.00000 0.00000 -0.00000 -0.00000 2.49931 R13 2.46989 0.00000 0.00000 0.00000 0.00000 2.46989 R14 2.60580 0.00000 0.00000 0.00000 0.00000 2.60580 R15 2.20930 0.00000 0.00000 0.00000 0.00000 2.20930 R16 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 R17 2.04447 -0.00000 0.00000 -0.00000 -0.00000 2.04447 R18 2.93196 -0.00000 0.00000 -0.00000 -0.00000 2.93196 R19 2.06372 -0.00000 0.00000 -0.00000 -0.00000 2.06372 R20 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 R21 2.95539 -0.00000 0.00000 -0.00000 -0.00000 2.95539 R22 2.87127 0.00000 0.00000 0.00000 0.00000 2.87127 R23 2.88751 0.00000 0.00000 -0.00000 -0.00000 2.88751 R24 2.83495 -0.00000 0.00000 -0.00000 -0.00000 2.83495 R25 2.06851 -0.00000 0.00000 -0.00000 -0.00000 2.06851 R26 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 R27 2.06420 -0.00000 0.00000 -0.00000 -0.00000 2.06420 R28 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R29 2.59902 -0.00000 0.00000 -0.00000 -0.00000 2.59902 R30 2.04176 -0.00000 0.00000 -0.00000 -0.00000 2.04176 R31 2.76607 -0.00000 0.00000 -0.00000 -0.00000 2.76607 R32 2.69102 -0.00000 0.00000 -0.00000 -0.00000 2.69102 R33 2.65344 -0.00000 0.00000 -0.00000 -0.00000 2.65344 R34 2.65215 -0.00000 0.00000 -0.00000 -0.00000 2.65215 R35 2.61437 -0.00000 0.00000 0.00000 0.00000 2.61437 R36 2.05137 -0.00000 0.00000 -0.00000 -0.00000 2.05137 R37 2.65395 0.00000 0.00000 0.00000 0.00000 2.65395 R38 2.04982 0.00000 0.00000 0.00000 0.00000 2.04982 R39 2.65141 0.00000 0.00000 0.00000 0.00000 2.65141 R40 2.61713 -0.00000 0.00000 -0.00000 -0.00000 2.61713 R41 2.05003 0.00000 0.00000 0.00000 0.00000 2.05003 R42 2.04950 -0.00000 0.00000 -0.00000 -0.00000 2.04950 R43 2.63742 0.00000 0.00000 0.00000 0.00000 2.63742 R44 2.63633 0.00000 0.00000 0.00000 0.00000 2.63633 R45 2.62047 0.00000 0.00000 0.00000 0.00000 2.62047 R46 2.04570 0.00000 0.00000 0.00000 0.00000 2.04570 R47 2.62045 -0.00000 0.00000 -0.00000 -0.00000 2.62045 R48 2.62833 -0.00000 0.00000 -0.00000 -0.00000 2.62833 R49 2.04797 -0.00000 0.00000 -0.00000 -0.00000 2.04797 R50 2.61735 -0.00000 0.00000 -0.00000 -0.00000 2.61734 R51 2.04846 -0.00000 0.00000 -0.00000 -0.00000 2.04846 A1 1.55967 0.00000 0.00000 0.00000 0.00000 1.55967 A2 1.85594 0.00000 0.00000 -0.00000 -0.00000 1.85594 A3 1.91534 -0.00000 0.00000 -0.00000 -0.00000 1.91534 A4 2.12199 -0.00000 0.00000 -0.00000 -0.00000 2.12199 A5 2.23956 0.00000 0.00000 0.00000 0.00000 2.23956 A6 1.77448 -0.00000 0.00000 -0.00000 -0.00000 1.77448 A7 1.77881 0.00000 0.00000 0.00000 0.00000 1.77881 A8 1.95444 0.00000 0.00000 0.00000 0.00000 1.95444 A9 2.02353 -0.00000 0.00000 -0.00000 -0.00000 2.02353 A10 2.11334 -0.00000 0.00000 -0.00000 -0.00000 2.11334 A11 2.14627 0.00000 0.00000 0.00000 0.00000 2.14627 A12 1.93253 0.00000 0.00000 0.00000 0.00000 1.93253 A13 2.13564 -0.00000 0.00000 -0.00000 -0.00000 2.13564 A14 2.21488 -0.00000 0.00000 0.00000 0.00000 2.21488 A15 1.96974 0.00000 0.00000 0.00000 0.00000 1.96974 A16 1.87701 -0.00000 0.00000 -0.00000 -0.00000 1.87701 A17 1.88640 0.00000 0.00000 0.00000 0.00000 1.88640 A18 1.93230 -0.00000 0.00000 -0.00000 -0.00000 1.93230 A19 1.90471 0.00000 0.00000 0.00000 0.00000 1.90471 A20 1.89161 0.00000 0.00000 0.00000 0.00000 1.89161 A21 1.91729 0.00000 0.00000 0.00000 0.00000 1.91729 A22 1.92624 -0.00000 0.00000 0.00000 0.00000 1.92624 A23 1.86435 0.00000 0.00000 0.00000 0.00000 1.86435 A24 1.90236 0.00000 0.00000 0.00000 0.00000 1.90236 A25 1.92717 -0.00000 0.00000 -0.00000 -0.00000 1.92717 A26 1.92637 -0.00000 0.00000 -0.00000 -0.00000 1.92637 A27 1.94011 -0.00000 0.00000 -0.00000 -0.00000 1.94011 A28 1.92550 0.00000 0.00000 0.00000 0.00000 1.92550 A29 1.87954 -0.00000 0.00000 -0.00000 -0.00000 1.87954 A30 1.92371 0.00000 0.00000 0.00000 0.00000 1.92371 A31 1.90499 0.00000 0.00000 -0.00000 -0.00000 1.90499 A32 1.88862 -0.00000 0.00000 0.00000 0.00000 1.88862 A33 1.92502 0.00000 0.00000 0.00000 0.00000 1.92502 A34 1.93296 0.00000 0.00000 0.00000 0.00000 1.93296 A35 1.93121 -0.00000 0.00000 -0.00000 -0.00000 1.93121 A36 1.89396 -0.00000 0.00000 -0.00000 -0.00000 1.89396 A37 1.89050 -0.00000 0.00000 -0.00000 -0.00000 1.89050 A38 1.88901 -0.00000 0.00000 0.00000 0.00000 1.88901 A39 1.98713 -0.00000 0.00000 -0.00000 -0.00000 1.98713 A40 2.13994 0.00000 0.00000 0.00000 0.00000 2.13994 A41 2.15611 0.00000 0.00000 -0.00000 -0.00000 2.15611 A42 1.93218 0.00000 0.00000 0.00000 0.00000 1.93218 A43 2.10229 -0.00000 0.00000 -0.00000 -0.00000 2.10229 A44 2.24858 -0.00000 0.00000 -0.00000 -0.00000 2.24858 A45 1.99132 -0.00000 0.00000 -0.00000 -0.00000 1.99132 A46 2.08862 -0.00000 0.00000 -0.00000 -0.00000 2.08862 A47 2.20321 0.00000 0.00000 0.00000 0.00000 2.20321 A48 2.11574 -0.00000 0.00000 -0.00000 -0.00000 2.11574 A49 2.09698 -0.00000 0.00000 0.00000 0.00000 2.09698 A50 2.07047 0.00000 0.00000 0.00000 0.00000 2.07047 A51 2.11136 0.00000 0.00000 0.00000 0.00000 2.11136 A52 2.09664 0.00000 0.00000 0.00000 0.00000 2.09664 A53 2.07513 -0.00000 0.00000 -0.00000 -0.00000 2.07513 A54 2.09254 -0.00000 0.00000 -0.00000 -0.00000 2.09254 A55 2.10062 0.00000 0.00000 0.00000 0.00000 2.10062 A56 2.09002 0.00000 0.00000 -0.00000 -0.00000 2.09002 A57 2.09629 0.00000 0.00000 0.00000 0.00000 2.09629 A58 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A59 2.08846 -0.00000 0.00000 -0.00000 -0.00000 2.08846 A60 2.09302 -0.00000 0.00000 -0.00000 -0.00000 2.09302 A61 2.08992 0.00000 0.00000 -0.00000 -0.00000 2.08992 A62 2.10024 0.00000 0.00000 0.00000 0.00000 2.10024 A63 2.11052 0.00000 0.00000 0.00000 0.00000 2.11052 A64 2.08028 0.00000 0.00000 0.00000 0.00000 2.08028 A65 2.09238 -0.00000 0.00000 -0.00000 -0.00000 2.09237 A66 2.10543 -0.00000 0.00000 -0.00000 -0.00000 2.10543 A67 2.13543 0.00000 0.00000 0.00000 0.00000 2.13543 A68 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 A69 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A70 2.08947 0.00000 0.00000 0.00000 0.00000 2.08947 A71 2.10145 0.00000 0.00000 0.00000 0.00000 2.10145 A72 2.06966 -0.00000 0.00000 -0.00000 -0.00000 2.06966 A73 2.07473 0.00000 0.00000 0.00000 0.00000 2.07473 A74 2.13879 -0.00000 0.00000 -0.00000 -0.00000 2.13879 A75 2.06226 0.00000 0.00000 0.00000 0.00000 2.06226 A76 2.10037 -0.00000 0.00000 -0.00000 -0.00000 2.10037 A77 2.12055 -0.00000 0.00000 0.00000 0.00000 2.12055 A78 2.07972 0.00000 0.00000 0.00000 0.00000 2.07972 A79 2.12043 -0.00000 0.00000 -0.00000 -0.00000 2.12043 A80 2.08302 -0.00000 0.00000 -0.00000 -0.00000 2.08302 A81 2.07735 -0.00000 0.00000 -0.00000 -0.00000 2.07735 A82 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 A83 2.15125 0.00000 0.00000 -0.00000 -0.00000 2.15125 A84 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 A85 3.14217 0.00000 0.00000 0.00000 0.00000 3.14217 D1 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D2 3.13717 0.00000 0.00000 0.00000 0.00000 3.13717 D3 0.00456 0.00000 0.00000 0.00000 0.00000 0.00456 D4 -3.12094 0.00000 0.00000 0.00000 0.00000 -3.12094 D5 1.21981 0.00000 0.00000 0.00000 0.00000 1.21981 D6 -0.87828 -0.00000 0.00000 0.00000 0.00000 -0.87828 D7 -2.97286 -0.00000 0.00000 0.00000 0.00000 -2.97286 D8 0.01036 -0.00000 0.00000 0.00000 0.00000 0.01036 D9 3.04110 0.00000 0.00000 -0.00000 -0.00000 3.04110 D10 -0.01284 -0.00000 0.00000 -0.00000 -0.00000 -0.01284 D11 -3.13735 0.00000 0.00000 0.00000 0.00000 -3.13735 D12 -3.03403 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0.00000 0.00000 1.22015 D31 -2.95051 0.00000 0.00000 0.00000 0.00000 -2.95051 D32 -0.83166 0.00000 0.00000 0.00000 0.00000 -0.83166 D33 -2.95805 -0.00000 0.00000 0.00000 0.00000 -2.95805 D34 -0.84553 0.00000 0.00000 0.00000 0.00000 -0.84553 D35 1.27332 -0.00000 0.00000 0.00000 0.00000 1.27332 D36 -0.87744 -0.00000 0.00000 0.00000 0.00000 -0.87744 D37 1.23508 0.00000 0.00000 0.00000 0.00000 1.23508 D38 -2.92926 -0.00000 0.00000 0.00000 0.00000 -2.92926 D39 -0.99210 0.00000 0.00000 0.00000 0.00000 -0.99210 D40 1.14745 0.00000 0.00000 0.00000 0.00000 1.14745 D41 -3.07802 0.00000 0.00000 0.00000 0.00000 -3.07802 D42 -3.09915 -0.00000 0.00000 0.00000 0.00000 -3.09915 D43 -0.95959 -0.00000 0.00000 0.00000 0.00000 -0.95959 D44 1.09813 -0.00000 0.00000 0.00000 0.00000 1.09813 D45 1.06470 0.00000 0.00000 0.00000 0.00000 1.06471 D46 -3.07893 0.00000 0.00000 0.00000 0.00000 -3.07893 D47 -1.02121 0.00000 0.00000 0.00000 0.00000 -1.02121 D48 0.01703 0.00000 0.00000 0.00000 0.00000 0.01703 D49 -3.09870 0.00000 0.00000 0.00000 0.00000 -3.09870 D50 2.10118 -0.00000 0.00000 0.00000 0.00000 2.10118 D51 -1.01455 0.00000 0.00000 0.00000 0.00000 -1.01455 D52 -2.07746 0.00000 0.00000 0.00000 0.00000 -2.07746 D53 1.08999 0.00000 0.00000 0.00000 0.00000 1.09000 D54 1.02096 0.00000 0.00000 0.00000 0.00000 1.02096 D55 3.11788 0.00000 0.00000 0.00000 0.00000 3.11788 D56 -1.07053 0.00000 0.00000 0.00000 0.00000 -1.07053 D57 -1.11963 -0.00000 0.00000 0.00000 0.00000 -1.11963 D58 0.97730 -0.00000 0.00000 0.00000 0.00000 0.97730 D59 3.07207 -0.00000 0.00000 0.00000 0.00000 3.07207 D60 3.09163 -0.00000 0.00000 0.00000 0.00000 3.09163 D61 -1.09463 -0.00000 0.00000 0.00000 0.00000 -1.09463 D62 1.00014 -0.00000 0.00000 0.00000 0.00000 1.00014 D63 2.27989 0.00000 0.00000 -0.00000 -0.00000 2.27988 D64 -0.86662 0.00000 0.00000 -0.00000 -0.00000 -0.86662 D65 -1.85416 -0.00000 0.00000 -0.00000 -0.00000 -1.85416 D66 1.28252 -0.00000 0.00000 -0.00000 -0.00000 1.28252 D67 0.22775 0.00000 0.00000 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0.00280 D86 3.13905 0.00000 0.00000 0.00000 0.00000 3.13905 D87 -3.12741 -0.00000 0.00000 -0.00000 -0.00000 -3.12741 D88 0.00884 -0.00000 0.00000 -0.00000 -0.00000 0.00884 D89 3.14033 0.00000 0.00000 0.00000 0.00000 3.14033 D90 0.00036 -0.00000 0.00000 -0.00000 -0.00000 0.00036 D91 0.00404 -0.00000 0.00000 0.00000 0.00000 0.00404 D92 -3.13592 -0.00000 0.00000 -0.00000 -0.00000 -3.13592 D93 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D94 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D95 -0.00175 -0.00000 0.00000 -0.00000 -0.00000 -0.00175 D96 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13543 -0.00000 0.00000 -0.00000 -0.00000 -3.13543 D99 3.13971 0.00000 0.00000 0.00000 0.00000 3.13971 D100 0.00429 -0.00000 0.00000 -0.00000 -0.00000 0.00429 D101 -3.12328 -0.00000 0.00000 0.00000 0.00000 -3.12328 D102 0.01394 0.00000 0.00000 0.00000 0.00000 0.01394 D103 -0.00621 -0.00000 0.00000 0.00000 0.00000 -0.00621 D104 3.13101 0.00000 0.00000 -0.00000 -0.00000 3.13101 D105 0.00808 0.00000 0.00000 0.00000 0.00000 0.00808 D106 3.12285 -0.00000 0.00000 -0.00000 -0.00000 3.12285 D107 -3.10853 0.00000 0.00000 0.00000 0.00000 -3.10853 D108 0.00624 -0.00000 0.00000 -0.00000 -0.00000 0.00624 D109 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D110 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D111 0.00518 0.00000 0.00000 0.00000 0.00000 0.00518 D112 -3.13595 0.00000 0.00000 0.00000 0.00000 -3.13595 D113 -3.13704 -0.00000 0.00000 -0.00000 -0.00000 -3.13704 D114 -0.00071 -0.00000 0.00000 -0.00000 -0.00000 -0.00071 D115 0.00408 -0.00000 0.00000 -0.00000 -0.00000 0.00408 D116 3.14041 -0.00000 0.00000 -0.00000 -0.00000 3.14041 D117 -0.00413 -0.00000 0.00000 -0.00000 -0.00000 -0.00413 D118 3.13174 -0.00000 0.00000 -0.00000 -0.00000 3.13174 D119 -3.14040 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D120 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D121 3.11406 -0.00000 0.00000 -0.00000 -0.00000 3.11406 D122 -0.00104 0.00000 0.00000 0.00000 0.00000 -0.00104 D123 -0.02194 -0.00000 0.00000 -0.00000 -0.00000 -0.02194 D124 -3.13704 0.00000 0.00000 0.00000 0.00000 -3.13704 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000004 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.385462D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.743 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7127 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3611 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3473 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4096 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9737 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3587 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3498 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4454 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3267 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3594 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3226 -DE/DX = 0.0 ! ! R13 R(8,16) 1.307 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3789 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1691 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0814 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0819 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5515 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0921 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0926 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5639 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5194 -DE/DX = 0.0 ! ! R23 R(14,15) 1.528 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5002 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0946 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0925 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0923 -DE/DX = 0.0 ! ! R28 R(15,48) 1.093 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3753 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0805 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4637 -DE/DX = 0.0 ! ! R32 R(19,23) 1.424 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4041 -DE/DX = 0.0 ! ! R34 R(20,25) 1.4035 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3835 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0855 -DE/DX = 0.0 ! ! R37 R(22,23) 1.4044 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0847 -DE/DX = 0.0 ! ! R39 R(23,24) 1.4031 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3849 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0848 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0846 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3957 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3951 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3867 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0825 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3867 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3909 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0837 -DE/DX = 0.0 ! ! R50 R(30,31) 1.385 -DE/DX = 0.0 ! ! R51 R(30,43) 1.084 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.3626 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.3374 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.7411 -DE/DX = 0.0 ! ! A4 A(6,5,12) 121.5811 -DE/DX = 0.0 ! ! A5 A(11,5,12) 128.3175 -DE/DX = 0.0 ! ! A6 A(5,6,10) 101.6703 -DE/DX = 0.0 ! ! A7 A(10,7,11) 101.9185 -DE/DX = 0.0 ! ! A8 A(16,8,18) 111.9813 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.9398 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.0855 -DE/DX = 0.0 ! ! A11 A(7,10,32) 122.972 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.7256 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.3632 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.903 -DE/DX = 0.0 ! ! A15 A(5,12,13) 112.8579 -DE/DX = 0.0 ! ! A16 A(5,12,44) 107.5446 -DE/DX = 0.0 ! ! A17 A(5,12,45) 108.0827 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.7125 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.1318 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.3815 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.8528 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.3657 -DE/DX = 0.0 ! ! A23 A(4,13,26) 106.8196 -DE/DX = 0.0 ! ! A24 A(12,13,14) 108.9971 -DE/DX = 0.0 ! ! A25 A(12,13,26) 110.4186 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.3729 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.1601 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.3231 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.6899 -DE/DX = 0.0 ! ! A30 A(15,14,16) 110.2203 -DE/DX = 0.0 ! ! A31 A(15,14,35) 109.148 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.2098 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.2955 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.7504 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.6502 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.5159 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.3178 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.232 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.8539 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.6096 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.5359 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.7057 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.4523 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.8343 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.0944 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.6692 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.2348 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.2228 -DE/DX = 0.0 ! ! A49 A(18,20,25) 120.1483 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.6289 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.9721 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.1286 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.8961 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.8936 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.3566 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.7491 -DE/DX = 0.0 ! ! A57 A(19,23,22) 120.1088 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.2311 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.66 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.9212 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.7439 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.3349 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.9237 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.1911 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.8843 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.6322 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.3511 -DE/DX = 0.0 ! ! A68 A(27,26,31) 117.0012 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.8777 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.7178 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.4041 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.5828 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.8734 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.5438 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.1588 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.3421 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.4984 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.1594 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.4917 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.3481 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.0236 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.7016 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.2578 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9525 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0329 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.0029 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 179.7466 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.2614 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.8166 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 69.8897 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -50.322 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -170.3321 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.5936 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 174.2424 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.7357 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.7572 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -173.8371 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 7.1415 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -77.4488 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 160.1515 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 43.3346 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 94.925 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -27.4746 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -144.2915 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.2893 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.1405 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.1281 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.546 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.51 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.4764 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.268 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) 179.9911 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.4804 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) -179.9507 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 69.9097 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) -169.0517 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -47.6505 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) -169.4838 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -48.4451 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 72.956 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -50.2738 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 70.7649 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) -167.834 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -56.8433 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 65.744 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -176.3573 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) -177.568 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -54.9807 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 62.918 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 61.0031 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -176.4096 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -58.5109 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) 0.9757 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -177.5425 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 120.3886 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -58.1295 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -119.0297 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 62.4521 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 58.4964 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 178.6415 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -61.3367 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.1502 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 55.9949 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 176.0167 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 177.1372 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -62.7177 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 57.304 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 130.6278 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -49.6535 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -106.2355 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 73.4833 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 13.0494 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -167.2319 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.4717 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) 179.9927 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 178.5079 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.0276 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 172.1501 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -7.8842 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -8.3378 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 171.6278 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.7087 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -0.9516 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.2575 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 179.0823 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.7899 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) -0.141 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.1766 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.8256 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.1605 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8544 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -179.1872 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.5066 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.9274 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0207 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.2317 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.6751 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9932 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.1001 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.1002 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) -179.9932 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0003 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.6469 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.8921 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2456 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -178.9506 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.7988 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) -0.3556 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.3938 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) 0.4632 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 178.9263 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -178.1057 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.3573 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) -179.9557 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) 0.071 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.2966 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.6767 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.7393 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) -0.0407 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.2339 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.9325 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) -0.2367 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) 179.4353 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9316 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) -0.2596 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 178.4223 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) -0.0598 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -1.2568 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) -179.7389 -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 0.412115D+01 0.104749D+02 0.349405D+02 x -0.402157D+01 -0.102218D+02 -0.340963D+02 y 0.289056D+00 0.734706D+00 0.245071D+01 z -0.852822D+00 -0.216766D+01 -0.723053D+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 0.363418D+03 0.538530D+02 0.599195D+02 aniso 0.283935D+03 0.420749D+02 0.468146D+02 xx 0.394041D+03 0.583909D+02 0.649687D+02 yx -0.825599D+02 -0.122341D+02 -0.136123D+02 yy 0.272248D+03 0.403430D+02 0.448876D+02 zx 0.365280D+02 0.541288D+01 0.602265D+01 zy -0.110747D+03 -0.164109D+02 -0.182596D+02 zz 0.423965D+03 0.628251D+02 0.699024D+02 ---------------------------------------------------------------------- Dipole orientation: 16 -12.69752648 -15.85087334 3.77245422 9 -5.07678672 -20.79726342 3.60530931 9 2.06432806 -17.85586599 -3.14499957 8 -6.86543632 -16.38359501 -2.82738472 7 -7.49380211 -22.01641237 -2.44836534 7 -7.67512404 -21.76778235 -4.99735136 7 -5.29858873 -25.20286520 -3.96255137 7 -11.43967785 -14.56313864 -0.73192748 7 -20.46852213 -9.43740123 -10.74575495 6 -6.33223913 -23.72886444 -5.79497392 6 -6.06436068 -24.05132949 -1.88070314 6 -8.50038543 -20.12728491 -0.75162330 6 -6.79001428 -17.75487899 -0.54489199 6 -7.73927942 -16.07674949 1.69499859 6 -6.18598767 -13.65232450 1.91217624 6 -10.48533011 -15.45478626 1.36438537 6 -15.00174930 -14.74132631 1.78891205 6 -14.00581349 -14.15354623 -0.53864953 6 -19.36885681 -10.24328597 -9.00727671 6 -15.40061221 -13.15707639 -2.70952579 6 -18.04963979 -13.00525094 -2.69038855 6 -19.35744013 -12.05122723 -4.74329079 6 -18.03128271 -11.22407915 -6.88818854 6 -15.38442678 -11.37290971 -6.93252203 6 -14.09584132 -12.32859650 -4.86477718 6 -4.05544271 -18.52468729 -0.12811164 6 -2.18319141 -17.81582490 -1.84513388 6 0.29648411 -18.56937636 -1.45751352 6 1.02234556 -20.02667715 0.59581929 6 -0.82723932 -20.75621980 2.31481521 6 -3.30214104 -20.00020353 1.92264652 1 -6.10850804 -24.11330486 -7.78955013 1 -5.67478429 -24.61186755 0.04644343 1 -8.54904005 -15.64895580 -2.93444724 1 -7.53018481 -17.17471563 3.43553880 1 -16.92790820 -14.55759608 2.44077685 1 -19.10672326 -13.65924860 -1.05851984 1 -21.40432325 -11.94669127 -4.71000924 1 -14.35744198 -10.73451740 -8.58792917 1 -12.04924050 -12.43306103 -4.89598902 1 -2.67891438 -16.68618557 -3.47702773 1 2.98014857 -20.57942747 0.83172246 1 -0.37640876 -21.90979837 3.94643576 1 -8.74258407 -21.01566004 1.09528470 1 -10.35911679 -19.56259810 -1.45130124 1 -6.29251688 -12.57380289 0.15504221 1 -6.88817002 -12.46926762 3.45108615 1 -4.20217632 -14.08926795 2.28643776 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.412115D+01 0.104749D+02 0.349405D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.412115D+01 0.104749D+02 0.349405D+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 0.363418D+03 0.538530D+02 0.599195D+02 aniso 0.283935D+03 0.420749D+02 0.468146D+02 xx 0.417382D+03 0.618497D+02 0.688171D+02 yx -0.791661D+02 -0.117312D+02 -0.130527D+02 yy 0.248879D+03 0.368800D+02 0.410346D+02 zx 0.509737D+02 0.755352D+01 0.840442D+01 zy -0.903168D+02 -0.133836D+02 -0.148912D+02 zz 0.423993D+03 0.628293D+02 0.699070D+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,-2.8902400419,8.11270634 2,6.7320973957\F,-1.8045290429,10.9420435846,2.998714799\F,2.390401292 ,9.3556214555,-0.0588573857\O,1.1850743034,8.323517258,4.4629618889\N, 1.0882236374,11.2873370127,4.9550078767\N,2.3767874741,11.0562537875,5 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